.Version 8.6.3 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu5.4 computer) .Copyright (C) 1998-2017 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Tue 28 Aug 2018. - ( at 00h10 ) - input file -> CsPbCl3B3LPY.in - output file -> CsPbCl3B3LPY.out - root for input files -> tbase1_xi - root for output files -> tbase1_xo DATASET 1 : space group R3 m (#160); Bravais hR (rhombohedral) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 7 lnmax = 7 mgfft = 72 mpssoang = 4 mqgrid = 3405 natom = 5 nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2 nsym = 6 n1xccc = 0 ntypat = 3 occopt = 3 xclevel = 2 - mband = 50 mffmem = 1 mkmem = 4 mpw = 20760 nfft = 373248 nkpt = 32 ================================================================================ P This job should need less than 320.990 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1013.674 Mbytes ; DEN or POT disk file : 5.697 Mbytes. ================================================================================ DATASET 2 : space group R3 m (#160); Bravais hR (rhombohedral) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 7 lnmax = 7 mgfft = 48 mpssoang = 4 mqgrid = 3001 natom = 5 nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2 nsym = 6 n1xccc = 0 ntypat = 3 occopt = 3 xclevel = 2 - mband = 55 mffmem = 1 mkmem = 4 mpw = 7264 nfft = 110592 nkpt = 32 ================================================================================ P This job should need less than 107.925 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 390.158 Mbytes ; DEN or POT disk file : 1.690 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 1.0694667398E+01 1.0694667398E+01 1.0694667398E+01 Bohr amu 1.32905430E+02 2.07200000E+02 3.54527000E+01 diemac 1.00000000E+01 ecut1 5.00000000E+01 Hartree ecut2 2.48517896E+01 Hartree ecutsigx1 3.00000000E+01 Hartree ecutsigx2 2.98566639E+01 Hartree ecutsm 5.00000000E-01 Hartree ecutwfn1 2.50000000E+01 Hartree ecutwfn2 2.48517896E+01 Hartree enunit 1 - fftalg 312 getqps -1 getwfk -1 gwcalctyp1 0 gwcalctyp2 315 gw_qprange -14 istwfk 1 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ixc 11 jdtset 1 2 kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.66666667E-01 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 1.66666667E-01 1.66666667E-01 0.00000000E+00 3.33333333E-01 1.66666667E-01 0.00000000E+00 5.00000000E-01 1.66666667E-01 0.00000000E+00 -3.33333333E-01 1.66666667E-01 0.00000000E+00 -1.66666667E-01 1.66666667E-01 0.00000000E+00 3.33333333E-01 3.33333333E-01 0.00000000E+00 5.00000000E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 3.33333333E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 1.66666667E-01 1.66666667E-01 1.66666667E-01 3.33333333E-01 1.66666667E-01 1.66666667E-01 5.00000000E-01 1.66666667E-01 1.66666667E-01 -3.33333333E-01 1.66666667E-01 1.66666667E-01 -1.66666667E-01 1.66666667E-01 1.66666667E-01 3.33333333E-01 3.33333333E-01 1.66666667E-01 5.00000000E-01 3.33333333E-01 1.66666667E-01 -3.33333333E-01 3.33333333E-01 1.66666667E-01 -1.66666667E-01 3.33333333E-01 1.66666667E-01 5.00000000E-01 5.00000000E-01 1.66666667E-01 -3.33333333E-01 5.00000000E-01 1.66666667E-01 -1.66666667E-01 5.00000000E-01 1.66666667E-01 -3.33333333E-01 -3.33333333E-01 1.66666667E-01 3.33333333E-01 3.33333333E-01 3.33333333E-01 5.00000000E-01 3.33333333E-01 3.33333333E-01 -3.33333333E-01 3.33333333E-01 3.33333333E-01 5.00000000E-01 5.00000000E-01 3.33333333E-01 -3.33333333E-01 5.00000000E-01 3.33333333E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 kptrlatt 6 0 0 0 6 0 0 0 6 kptrlen 6.41680044E+01 P mkmem 4 natom 5 nband1 50 nband2 55 ndtset 2 ngfft1 72 72 72 ngfft2 48 48 48 nkpt 32 npwsigx1 0 npwsigx2 9627 npwwfn1 0 npwwfn2 7153 nspden 2 nsppol 2 nstep 200 nsym 6 ntypat 3 occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 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0.02778 0.02778 0.02778 0.00463 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.8296869041E+00 2.8296869041E+00 2.8296869041E+00 2.8296869041E+00 0.0000000000E+00 2.8296869041E+00 2.8296869041E+00 2.8296869041E+00 0.0000000000E+00 0.0000000000E+00 2.8296869041E+00 2.8296869041E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.3473332906E+00 5.3473332906E+00 5.3473332906E+00 5.3473332906E+00 0.0000000000E+00 5.3473332906E+00 5.3473332906E+00 5.3473332906E+00 0.0000000000E+00 0.0000000000E+00 5.3473332906E+00 5.3473332906E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.9999996182E-01 4.9999996182E-01 4.9999996182E-01 4.9999996182E-01 0.0000000000E+00 4.9999996182E-01 4.9999996182E-01 4.9999996182E-01 0.0000000000E+00 0.0000000000E+00 4.9999996182E-01 4.9999996182E-01 znucl 55.00000 82.00000 17.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. ================================================================================ == DATASET 1 ================================================================== - nproc = 16 Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.6946674 0.0000000 0.0000000 G(1)= 0.0935045 0.0000000 0.0000000 R(2)= 0.0000000 10.6946674 0.0000000 G(2)= 0.0000000 0.0935045 0.0000000 R(3)= 0.0000000 0.0000000 10.6946674 G(3)= 0.0000000 0.0000000 0.0935045 Unit cell volume ucvol= 1.2232123E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 72 72 72 ecut(hartree)= 50.000 => boxcut(ratio)= 2.11502 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is Cs-q9 - pspatm: opening atomic psp file Cs-q9 - Goedecker pseudopotential for Cs - 55.00000 9.00000 70301 znucl, zion, pspdat 10 11 3 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.5400000 cc(1:2)= 33.3133168 -2.9212167 for angular momentum l = 0 r(l) = 0.4618957 h11, h12, h13 = -3.3229270 2.4556534 0.0000000 h22, h23 = -3.1702349 0.0000000 h33 = 0.0000000 for angular momentum l = 1 r(l) = 0.3663586 h11, h12, h13 = -4.9507641 0.8403898 0.0000000 h22, h23 = -0.9943626 0.0000000 h33 = 0.0000000 k11, k12, k13 = 1.4790147 -4.8200682 0.7163752 k22, k23 = 6.8958370 -1.6952530 k33 = 1.2048253 for angular momentum l = 2 r(l) = 0.7615019 h11, h12, h13 = 0.1984072 0.0000000 0.0000000 h22, h23 = 0.0000000 0.0000000 h33 = 0.0000000 k11, k12, k13 = 0.0106047 0.0000000 0.0000000 k22, k23 = 0.0000000 0.0000000 k33 = 0.0000000 for angular momentum l = 3 r(l) = 0.5970150 h11, h12, h13 = -1.5505669 0.0000000 0.0000000 h22, h23 = 0.0000000 0.0000000 h33 = 0.0000000 k11, k12, k13 = 0.0032224 0.0000000 0.0000000 k22, k23 = 0.0000000 0.0000000 k33 = 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm : epsatm= 77.37268089 --- l ekb(1:nproj) --> 0 -1.992379 -0.275881 1 -0.239660 -0.038521 0.000000 2 0.417753 3 -0.004035 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is Pb-q14 - pspatm: opening atomic psp file Pb-q14 - Goedecker pseudopotential for Pb - 82.00000 14.00000 70301 znucl, zion, pspdat 10 11 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.5300000 cc(1:1)= 12.5721428 for angular momentum l = 0 r(l) = 0.4955489 h11, h12, h13 = 8.4298066 -3.4400561 0.0000000 h22, h23 = 4.4410933 0.0000000 h33 = 0.0000000 for angular momentum l = 1 r(l) = 0.5693478 h11, h12, h13 = 4.9815064 -2.8963992 0.0000000 h22, h23 = 3.4270658 0.0000000 h33 = 0.0000000 k11, k12, k13 = 1.6138484 -2.1749153 1.7151351 k22, k23 = 5.4288328 -4.0587504 k33 = 2.8845755 for angular momentum l = 2 r(l) = 0.4042241 h11, h12, h13 = -6.8149126 1.8378267 0.0000000 h22, h23 = -2.0838996 0.0000000 h33 = 0.0000000 k11, k12, k13 = -0.1491623 0.3199230 0.0000000 k22, k23 = -0.3627586 0.0000000 k33 = 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm : epsatm= 54.18784523 --- l ekb(1:nproj) --> 0 1.060813 4.491493 1 0.000000 0.511283 3.055244 2 -0.186158 -0.036354 pspatm: atomic psp has been read and splines computed - pspini: atom type 3 psp file is Cl-q7 - pspatm: opening atomic psp file Cl-q7 - Goedecker pseudopotential for Cl - 17.00000 7.00000 70301 znucl, zion, pspdat 10 11 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.4100000 cc(1:1)= -6.3920818 for angular momentum l = 0 r(l) = 0.3395386 h11, h12, h13 = 15.2189898 -4.9345232 0.0000000 h22, h23 = 6.3704421 0.0000000 h33 = 0.0000000 for angular momentum l = 1 r(l) = 0.3784742 h11, h12, h13 = 4.3387753 0.0000000 0.0000000 h22, h23 = 0.0000000 0.0000000 h33 = 0.0000000 k11, k12, k13 = 0.0452892 -0.0325783 0.0000000 k22, k23 = 0.0385472 0.0000000 k33 = 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm : epsatm= 0.45495443 --- l ekb(1:nproj) --> 0 0.578254 2.417552 1 0.000000 0.238882 pspatm: atomic psp has been read and splines computed 5.84871713E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 20653.319 20653.298 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 magn ETOT 1 -124.31014216697 -1.24E+02 3.30E-01 1.45E+04 0.000 ETOT 2 -125.14367473780 -8.34E-01 3.32E-02 5.27E+02 0.000 ETOT 3 -125.17516062098 -3.15E-02 1.27E-02 1.19E+02 0.000 ETOT 4 -125.17760436995 -2.44E-03 9.82E-03 1.47E+01 0.000 ETOT 5 -125.17791598282 -3.12E-04 9.97E-03 1.70E+00 0.000 ETOT 6 -125.17793017313 -1.42E-05 4.50E-03 1.50E-01 0.000 ETOT 7 -125.17793134783 -1.17E-06 4.11E-03 2.17E-02 0.000 ETOT 8 -125.17793143420 -8.64E-08 5.37E-03 9.87E-03 0.000 ETOT 9 -125.17793146100 -2.68E-08 3.43E-03 2.78E-03 0.000 ETOT 10 -125.17793146189 -8.85E-10 3.87E-03 8.48E-04 0.000 ETOT 11 -125.17793146192 -3.61E-11 2.39E-03 3.51E-04 0.000 ETOT 12 -125.17793146180 1.24E-10 2.01E-03 2.00E-04 0.000 ETOT 13 -125.17793146241 -6.10E-10 1.74E-03 7.76E-05 0.000 ETOT 14 -125.17793146241 1.42E-13 9.55E-04 2.11E-05 0.000 ETOT 15 -125.17793146241 1.07E-12 1.55E-03 2.20E-06 0.000 ETOT 16 -125.17793146241 -4.53E-12 9.00E-04 7.44E-08 0.000 ETOT 17 -125.17793146241 -4.26E-14 1.21E-03 7.06E-09 0.000 ETOT 18 -125.17793146242 -6.32E-12 8.90E-04 5.34E-09 0.000 ETOT 19 -125.17793146242 1.05E-12 8.61E-04 4.32E-09 0.000 ETOT 20 -125.17793146241 6.96E-12 8.58E-04 2.98E-09 0.000 ETOT 21 -125.17793146242 -4.19E-12 6.89E-04 9.35E-10 0.000 ETOT 22 -125.17793146241 6.65E-12 7.99E-04 5.84E-10 0.000 ETOT 23 -125.17793146241 -3.30E-12 6.46E-04 8.76E-10 0.000 ETOT 24 -125.17793146241 3.34E-12 7.18E-04 1.45E-11 0.000 ETOT 25 -125.17793146241 -4.90E-12 5.80E-04 2.38E-12 0.000 ETOT 26 -125.17793146242 -2.10E-12 6.23E-04 6.17E-13 0.000 ETOT 27 -125.17793146241 1.19E-12 5.01E-04 5.87E-14 0.000 ETOT 28 -125.17793146241 3.15E-12 5.24E-04 1.07E-13 0.000 ETOT 29 -125.17793146242 -3.58E-12 4.17E-04 1.57E-15 0.000 ETOT 30 -125.17793146242 -4.28E-12 4.29E-04 4.31E-15 0.000 ETOT 31 -125.17793146242 -5.12E-13 3.38E-04 4.29E-15 0.000 ETOT 32 -125.17793146242 2.87E-12 3.43E-04 7.79E-15 0.000 ETOT 33 -125.17793146242 2.84E-14 2.68E-04 1.53E-14 0.000 ETOT 34 -125.17793146242 -1.31E-12 2.88E-04 3.43E-14 0.000 ETOT 35 -125.17793146242 9.52E-13 2.09E-04 6.84E-15 0.000 ETOT 36 -125.17793146242 -7.82E-13 2.63E-04 9.41E-15 0.000 ETOT 37 -125.17793146242 -5.68E-13 1.79E-04 1.52E-14 0.000 ETOT 38 -125.17793146242 2.73E-12 2.37E-04 1.43E-14 0.000 ETOT 39 -125.17793146242 -1.42E-13 1.56E-04 4.91E-15 0.000 ETOT 40 -125.17793146242 9.66E-13 2.09E-04 8.21E-14 0.000 ETOT 41 -125.17793146242 -1.53E-12 1.35E-04 1.37E-14 0.000 ETOT 42 -125.17793146242 -1.17E-12 1.83E-04 5.64E-15 0.000 ETOT 43 -125.17793146242 2.09E-12 1.16E-04 1.64E-14 0.000 ETOT 44 -125.17793146242 -2.84E-12 1.58E-04 6.42E-15 0.000 ETOT 45 -125.17793146242 2.73E-12 9.92E-05 1.22E-15 0.000 ETOT 46 -125.17793146242 -1.56E-13 1.35E-04 4.16E-15 0.000 ETOT 47 -125.17793146242 -2.53E-12 8.42E-05 2.25E-15 0.000 ETOT 48 -125.17793146242 3.06E-12 1.14E-04 2.28E-15 0.000 ETOT 49 -125.17793146242 -6.25E-13 7.10E-05 1.71E-15 0.000 ETOT 50 -125.17793146242 -1.71E-12 9.59E-05 2.97E-15 0.000 ETOT 51 -125.17793146242 1.65E-12 5.97E-05 5.34E-15 0.000 ETOT 52 -125.17793146242 -5.83E-13 8.79E-05 8.20E-15 0.000 ETOT 53 -125.17793146242 -1.14E-13 5.00E-05 8.27E-15 0.000 ETOT 54 -125.17793146242 8.53E-14 8.60E-05 8.37E-15 0.000 ETOT 55 -125.17793146242 -6.68E-13 4.39E-05 1.68E-15 0.000 ETOT 56 -125.17793146242 4.55E-13 8.36E-05 2.70E-15 0.000 ETOT 57 -125.17793146242 1.39E-12 4.25E-05 2.99E-15 0.000 ETOT 58 -125.17793146242 -2.77E-12 8.07E-05 2.93E-15 0.000 ETOT 59 -125.17793146242 2.16E-12 4.08E-05 3.09E-15 0.000 ETOT 60 -125.17793146242 -2.10E-12 7.74E-05 2.79E-15 0.000 ETOT 61 -125.17793146242 5.68E-14 3.90E-05 1.69E-15 0.000 ETOT 62 -125.17793146242 -3.13E-13 7.38E-05 2.57E-15 0.000 ETOT 63 -125.17793146242 1.31E-12 3.70E-05 3.52E-15 0.000 ETOT 64 -125.17793146242 6.54E-13 6.99E-05 3.40E-15 0.000 ETOT 65 -125.17793146242 -1.42E-13 3.49E-05 1.93E-15 0.000 ETOT 66 -125.17793146242 -1.85E-13 6.59E-05 9.37E-16 0.000 At SCF step 66 vres2 = 9.37E-16 < tolvrs= 1.00E-15 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.41340549E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.41340549E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.41340549E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Note: Diff(up-dn) is a rough approximation of local magnetic moment Atom Radius up_density dn_density Total(up+dn) Diff(up-dn) 1 2.00000 2.229124 2.229124 4.458247 -0.000000 2 2.00000 5.028338 5.028338 10.056676 -0.000000 3 2.00000 2.532275 2.532275 5.064549 -0.000000 4 2.00000 2.532275 2.532275 5.064549 0.000000 5 2.00000 2.532275 2.532275 5.064549 -0.000000 --------------------------------------------------------------------- Sum: 14.854285 14.854285 29.708571 -0.000000 Total magnetization (from the atomic spheres): -0.000000 Total magnetization (exact up - dn): -0.000000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.7619E-07; max= 6.5895E-05 reduced coordinates (array xred) for 5 atoms 0.000000000000 0.000000000000 0.000000000000 0.499999961824 0.499999961824 0.499999961824 0.499999961824 0.000000000000 0.499999961824 0.499999961824 0.499999961824 0.000000000000 0.000000000000 0.499999961824 0.499999961824 rms dE/dt= 2.2289E-06; max dE/dt= 4.9821E-06; dE/dt below (all hartree) 1 0.000004982080 0.000004982080 0.000004982080 2 -0.000000093290 -0.000000093290 -0.000000093290 3 -0.000000005565 0.000000102683 -0.000000005565 4 -0.000000005565 -0.000000005565 0.000000102683 5 0.000000102683 -0.000000005565 -0.000000005565 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 2.82968690410000 2.82968690410000 2.82968690410000 3 2.82968690410000 0.00000000000000 2.82968690410000 4 2.82968690410000 2.82968690410000 0.00000000000000 5 0.00000000000000 2.82968690410000 2.82968690410000 cartesian forces (hartree/bohr) at end: 1 -0.00000037271020 -0.00000037271020 -0.00000037271020 2 0.00000010185997 0.00000010185997 0.00000010185997 3 0.00000009365732 0.00000008353560 0.00000009365732 4 0.00000009365732 0.00000009365732 0.00000008353560 5 0.00000008353560 0.00000009365732 0.00000009365732 frms,max,avg= 1.8644566E-07 3.7271020E-07 -9.314E-08 -9.314E-08 -9.314E-08 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00001916552748 -0.00001916552748 -0.00001916552748 2 0.00000523784975 0.00000523784975 0.00000523784975 3 0.00000481605239 0.00000429557295 0.00000481605239 4 0.00000481605239 0.00000481605239 0.00000429557295 5 0.00000429557295 0.00000481605239 0.00000481605239 frms,max,avg= 9.5874207E-06 1.9165527E-05 -4.789E-06 -4.789E-06 -4.789E-06 e/A length scales= 10.694667397675 10.694667397675 10.694667397675 bohr = 5.659374240300 5.659374240300 5.659374240300 angstroms prteigrs : about to open file tbase1_xo_DS1_EIG Fermi (or HOMO) energy (eV) = 1.77791 Average Vxc (eV)= -7.57013 Eigenvalues ( eV ) for nkpt= 32 k points, SPIN UP: kpt# 1, nband= 50, wtk= 0.00463, kpt= 0.0000 0.0000 0.0000 (reduced coord) -20.52281 -15.80284 -15.80284 -15.58387 -15.58387 -15.58387 -14.08667 -13.28835 -13.28835 -7.21282 -7.21282 -7.21282 -5.73698 -3.59039 -3.59039 -3.59039 -1.60086 -1.60086 -1.60086 -1.50472 -1.50472 -1.50472 4.29231 5.29147 5.29147 6.19726 6.19726 6.19726 6.90081 6.90081 6.90081 9.24716 9.24716 9.24716 11.35653 11.35653 11.35653 11.64434 11.64434 12.21524 13.05033 13.05033 13.05033 13.41640 13.41640 14.30238 14.30238 14.30272 14.35988 14.35988 prteigrs : prtvol=0 or 1, do not print more k-points. Eigenvalues ( eV ) for nkpt= 32 k points, SPIN DOWN: kpt# 1, nband= 50, wtk= 0.00463, kpt= 0.0000 0.0000 0.0000 (reduced coord) -20.52281 -15.80284 -15.80284 -15.58387 -15.58387 -15.58387 -14.08667 -13.28835 -13.28835 -7.21282 -7.21282 -7.21282 -5.73698 -3.59039 -3.59039 -3.59039 -1.60086 -1.60086 -1.60086 -1.50472 -1.50472 -1.50472 4.29231 5.29147 5.29147 6.19726 6.19726 6.19726 6.90081 6.90081 6.90081 9.24716 9.24716 9.24716 11.35653 11.35653 11.35653 11.64434 11.64434 12.21524 13.05033 13.05033 13.05033 13.41640 13.41640 14.30238 14.30238 14.30272 14.35988 14.35988 prteigrs : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 5.85476810260726E+01 Hartree energy = 3.54758434067488E+01 XC energy = -1.93876357069738E+01 Ewald energy = -8.66303079538561E+01 PspCore energy = 4.78144065456252E+00 Loc. psp. energy= -1.03543644938124E+02 NL psp energy= -1.44213079508342E+01 >>>>> Internal E= -1.25177931462404E+02 -kT*entropy = -1.25098544330873E-11 >>>>>>>>> Etotal= -1.25177931462417E+02 Other information on the energy : Total energy(eV)= -3.40626474382460E+03 ; Band energy (Ha)= -1.3623211097E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.41340549E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.41340549E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.41340549E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.0043E+00 GPa] - sigma(1 1)= -1.00425840E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.00425840E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.00425840E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== - nproc = 16 mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. mkfilename : getqps/=0, take file _QPS from output of DATASET 1. Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) SIGMA: Calculation of the GW corrections Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining. Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent. .Using single precision arithmetic ; gwpc = 4 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.6946674 0.0000000 0.0000000 G(1)= 0.0935045 0.0000000 0.0000000 R(2)= 0.0000000 10.6946674 0.0000000 G(2)= 0.0000000 0.0935045 0.0000000 R(3)= 0.0000000 0.0000000 10.6946674 G(3)= 0.0000000 0.0000000 0.0935045 Unit cell volume ucvol= 1.2232123E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is Cs-q9 - pspatm: opening atomic psp file Cs-q9 - Goedecker pseudopotential for Cs - 55.00000 9.00000 70301 znucl, zion, pspdat 10 11 3 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.5400000 cc(1:2)= 33.3133168 -2.9212167 for angular momentum l = 0 r(l) = 0.4618957 h11, h12, h13 = -3.3229270 2.4556534 0.0000000 h22, h23 = -3.1702349 0.0000000 h33 = 0.0000000 for angular momentum l = 1 r(l) = 0.3663586 h11, h12, h13 = -4.9507641 0.8403898 0.0000000 h22, h23 = -0.9943626 0.0000000 h33 = 0.0000000 k11, k12, k13 = 1.4790147 -4.8200682 0.7163752 k22, k23 = 6.8958370 -1.6952530 k33 = 1.2048253 for angular momentum l = 2 r(l) = 0.7615019 h11, h12, h13 = 0.1984072 0.0000000 0.0000000 h22, h23 = 0.0000000 0.0000000 h33 = 0.0000000 k11, k12, k13 = 0.0106047 0.0000000 0.0000000 k22, k23 = 0.0000000 0.0000000 k33 = 0.0000000 for angular momentum l = 3 r(l) = 0.5970150 h11, h12, h13 = -1.5505669 0.0000000 0.0000000 h22, h23 = 0.0000000 0.0000000 h33 = 0.0000000 k11, k12, k13 = 0.0032224 0.0000000 0.0000000 k22, k23 = 0.0000000 0.0000000 k33 = 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm : epsatm= 77.37268089 --- l ekb(1:nproj) --> 0 -1.992379 -0.275881 1 -0.239660 -0.038521 0.000000 2 0.417753 3 -0.004035 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is Pb-q14 - pspatm: opening atomic psp file Pb-q14 - Goedecker pseudopotential for Pb - 82.00000 14.00000 70301 znucl, zion, pspdat 10 11 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.5300000 cc(1:1)= 12.5721428 for angular momentum l = 0 r(l) = 0.4955489 h11, h12, h13 = 8.4298066 -3.4400561 0.0000000 h22, h23 = 4.4410933 0.0000000 h33 = 0.0000000 for angular momentum l = 1 r(l) = 0.5693478 h11, h12, h13 = 4.9815064 -2.8963992 0.0000000 h22, h23 = 3.4270658 0.0000000 h33 = 0.0000000 k11, k12, k13 = 1.6138484 -2.1749153 1.7151351 k22, k23 = 5.4288328 -4.0587504 k33 = 2.8845755 for angular momentum l = 2 r(l) = 0.4042241 h11, h12, h13 = -6.8149126 1.8378267 0.0000000 h22, h23 = -2.0838996 0.0000000 h33 = 0.0000000 k11, k12, k13 = -0.1491623 0.3199230 0.0000000 k22, k23 = -0.3627586 0.0000000 k33 = 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm : epsatm= 54.18784523 --- l ekb(1:nproj) --> 0 1.060813 4.491493 1 0.000000 0.511283 3.055244 2 -0.186158 -0.036354 pspatm: atomic psp has been read and splines computed - pspini: atom type 3 psp file is Cl-q7 - pspatm: opening atomic psp file Cl-q7 - Goedecker pseudopotential for Cl - 17.00000 7.00000 70301 znucl, zion, pspdat 10 11 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.4100000 cc(1:1)= -6.3920818 for angular momentum l = 0 r(l) = 0.3395386 h11, h12, h13 = 15.2189898 -4.9345232 0.0000000 h22, h23 = 6.3704421 0.0000000 h33 = 0.0000000 for angular momentum l = 1 r(l) = 0.3784742 h11, h12, h13 = 4.3387753 0.0000000 0.0000000 h22, h23 = 0.0000000 0.0000000 h33 = 0.0000000 k11, k12, k13 = 0.0452892 -0.0325783 0.0000000 k22, k23 = 0.0385472 0.0000000 k33 = 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm : epsatm= 0.45495443 --- l ekb(1:nproj) --> 0 0.578254 2.417552 1 0.000000 0.238882 pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- ==== K-mesh for the wavefunctions ==== Number of points in the irreducible wedge : 32 Reduced coordinates and weights : 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00463 2) 1.66666667E-01 0.00000000E+00 0.00000000E+00 0.02778 3) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.02778 4) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.01389 5) 1.66666667E-01 1.66666667E-01 0.00000000E+00 0.02778 6) 3.33333333E-01 1.66666667E-01 0.00000000E+00 0.05556 7) 5.00000000E-01 1.66666667E-01 0.00000000E+00 0.05556 8) -3.33333333E-01 1.66666667E-01 0.00000000E+00 0.05556 9) -1.66666667E-01 1.66666667E-01 0.00000000E+00 0.02778 10) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.02778 11) 5.00000000E-01 3.33333333E-01 0.00000000E+00 0.05556 12) -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.02778 13) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.01389 14) 1.66666667E-01 1.66666667E-01 1.66666667E-01 0.00926 15) 3.33333333E-01 1.66666667E-01 1.66666667E-01 0.02778 16) 5.00000000E-01 1.66666667E-01 1.66666667E-01 0.02778 17) -3.33333333E-01 1.66666667E-01 1.66666667E-01 0.02778 18) -1.66666667E-01 1.66666667E-01 1.66666667E-01 0.02778 19) 3.33333333E-01 3.33333333E-01 1.66666667E-01 0.02778 20) 5.00000000E-01 3.33333333E-01 1.66666667E-01 0.05556 21) -3.33333333E-01 3.33333333E-01 1.66666667E-01 0.05556 22) -1.66666667E-01 3.33333333E-01 1.66666667E-01 0.05556 23) 5.00000000E-01 5.00000000E-01 1.66666667E-01 0.02778 24) -3.33333333E-01 5.00000000E-01 1.66666667E-01 0.05556 25) -1.66666667E-01 5.00000000E-01 1.66666667E-01 0.02778 26) -3.33333333E-01 -3.33333333E-01 1.66666667E-01 0.02778 27) 3.33333333E-01 3.33333333E-01 3.33333333E-01 0.00926 28) 5.00000000E-01 3.33333333E-01 3.33333333E-01 0.02778 29) -3.33333333E-01 3.33333333E-01 3.33333333E-01 0.02778 30) 5.00000000E-01 5.00000000E-01 3.33333333E-01 0.02778 31) -3.33333333E-01 5.00000000E-01 3.33333333E-01 0.02778 32) 5.00000000E-01 5.00000000E-01 5.00000000E-01 0.00463 Together with 6 symmetry operations and time-reversal symmetry yields 216 points in the full Brillouin Zone. ==== Q-mesh for screening function ==== Number of points in the irreducible wedge : 32 Reduced coordinates and weights : 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00463 2) 1.66666667E-01 0.00000000E+00 0.00000000E+00 0.02778 3) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.02778 4) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.01389 5) 1.66666667E-01 1.66666667E-01 0.00000000E+00 0.02778 6) 3.33333333E-01 1.66666667E-01 0.00000000E+00 0.05556 7) 5.00000000E-01 1.66666667E-01 0.00000000E+00 0.05556 8) -3.33333333E-01 1.66666667E-01 0.00000000E+00 0.05556 9) -1.66666667E-01 1.66666667E-01 0.00000000E+00 0.02778 10) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.02778 11) 5.00000000E-01 3.33333333E-01 0.00000000E+00 0.05556 12) -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.02778 13) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.01389 14) 1.66666667E-01 1.66666667E-01 1.66666667E-01 0.00926 15) 3.33333333E-01 1.66666667E-01 1.66666667E-01 0.02778 16) 5.00000000E-01 1.66666667E-01 1.66666667E-01 0.02778 17) -3.33333333E-01 1.66666667E-01 1.66666667E-01 0.02778 18) -1.66666667E-01 1.66666667E-01 1.66666667E-01 0.02778 19) 3.33333333E-01 3.33333333E-01 1.66666667E-01 0.02778 20) 5.00000000E-01 3.33333333E-01 1.66666667E-01 0.05556 21) -3.33333333E-01 3.33333333E-01 1.66666667E-01 0.05556 22) -1.66666667E-01 3.33333333E-01 1.66666667E-01 0.05556 23) 5.00000000E-01 5.00000000E-01 1.66666667E-01 0.02778 24) -3.33333333E-01 5.00000000E-01 1.66666667E-01 0.05556 25) -1.66666667E-01 5.00000000E-01 1.66666667E-01 0.02778 26) -3.33333333E-01 -3.33333333E-01 1.66666667E-01 0.02778 27) 3.33333333E-01 3.33333333E-01 3.33333333E-01 0.00926 28) 5.00000000E-01 3.33333333E-01 3.33333333E-01 0.02778 29) -3.33333333E-01 3.33333333E-01 3.33333333E-01 0.02778 30) 5.00000000E-01 5.00000000E-01 3.33333333E-01 0.02778 31) -3.33333333E-01 5.00000000E-01 3.33333333E-01 0.02778 32) 5.00000000E-01 5.00000000E-01 5.00000000E-01 0.00463 Together with 6 symmetry operations and time-reversal symmetry yields 216 points in the full Brillouin Zone. setmesh: FFT mesh size selected = 54x 54x 54 total number of points = 157464 Number of electrons calculated from density = 43.9986; Expected = 44.0000 average of density, n = 0.035970 r_s = 1.8793 omega_plasma = 18.2946 [eV] rdqps: reading QP wavefunctions of the previous step looking for file tbase1_xo_DS1_QPS file not found, 1st iteration initialized with KS eigenelements Number of electrons calculated from density = 43.9986; Expected = 44.0000 average of density, n = 0.035970 r_s = 1.8793 omega_plasma = 18.2946 [eV] -------------------------------------------------------------------------------- QP results after the unitary transformation in the KS subspace: Number of electrons = 43.9986 QP Band energy [Ha] = -1.36232110965016E+01 QP Hartree energy [Ha] = 3.54676076904435E+01 -------------------------------------------------------------------------------- === KS Band Gaps === >>>> For spin 1 Minimum optical gap = 2.0251 [eV], located at k-point : 0.5000 0.5000 0.5000 Fundamental gap = 2.0251 [eV], Top of valence bands at : 0.5000 0.5000 0.5000 Bottom of conduction at : 0.5000 0.5000 0.5000 >>>> For spin 2 Minimum optical gap = 2.0251 [eV], located at k-point : 0.5000 0.5000 0.5000 Fundamental gap = 2.0251 [eV], Top of valence bands at : 0.5000 0.5000 0.5000 Bottom of conduction at : 0.5000 0.5000 0.5000 SIGMA fundamental parameters: Hartree-Fock number of plane-waves for SigmaX 9627 number of plane-waves for SigmaC and W 1 number of plane-waves for wavefunctions 7153 number of bands 50 number of independent spin polarizations 2 number of spinorial components 1 number of k-points in IBZ 32 number of q-points in IBZ 32 number of symmetry operations 6 number of k-points in BZ 216 number of q-points in BZ 216 number of frequencies for dSigma/dE 1 frequency step for dSigma/dE [eV] 0.00 number of omega for Sigma on real axis 0 max omega for Sigma on real axis [eV] 0.00 zcut for avoiding poles [eV] 0.10 matrix elements of self-energy operator (all in [eV]) Self-Consistent on Energies only k = 0.000 0.000 0.000, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.523 -14.509 -20.523 -17.853 -4.574 0.000 1.000 0.000 -4.574 -1.904 -22.427 -22.431 2 -15.803 -20.925 -15.803 -11.906 -4.944 0.000 1.000 0.000 -4.944 -1.048 -16.850 -16.944 3 -15.803 -20.925 -15.803 -11.906 -4.944 0.000 1.000 0.000 -4.944 -1.048 -16.850 -16.944 4 -15.584 -21.657 -15.584 -11.543 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.464 -16.472 5 -15.584 -21.657 -15.584 -11.543 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.464 -16.472 6 -15.584 -21.657 -15.584 -11.543 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.464 -16.472 7 -14.087 -15.039 -14.087 -11.319 -4.841 0.000 1.000 0.000 -4.841 -2.074 -16.160 -16.175 8 -13.288 -16.498 -13.288 -10.257 -4.953 0.000 1.000 0.000 -4.953 -1.922 -15.210 -15.119 9 -13.288 -16.498 -13.288 -10.257 -4.953 0.000 1.000 0.000 -4.953 -1.922 -15.210 -15.119 10 -7.213 -12.830 -7.213 -4.850 -3.475 0.000 1.000 0.000 -3.475 -1.111 -8.324 -8.341 11 -7.213 -12.830 -7.213 -4.850 -3.475 0.000 1.000 0.000 -3.475 -1.111 -8.324 -8.341 12 -7.213 -12.830 -7.213 -4.850 -3.475 0.000 1.000 0.000 -3.475 -1.111 -8.324 -8.341 13 -5.737 -13.297 -5.737 -3.250 -3.405 0.000 1.000 0.000 -3.405 -0.919 -6.656 -6.649 14 -3.590 -12.627 -3.590 -1.235 -3.488 0.000 1.000 0.000 -3.488 -1.132 -4.722 -4.749 15 -3.590 -12.627 -3.590 -1.235 -3.488 0.000 1.000 0.000 -3.488 -1.132 -4.722 -4.749 16 -3.590 -12.627 -3.590 -1.235 -3.488 0.000 1.000 0.000 -3.488 -1.132 -4.722 -4.749 17 -1.601 -13.717 -1.601 0.926 -3.682 0.000 1.000 0.000 -3.682 -1.155 -2.756 -2.756 18 -1.601 -13.717 -1.601 0.926 -3.682 0.000 1.000 0.000 -3.682 -1.155 -2.756 -2.756 19 -1.601 -13.717 -1.601 0.926 -3.682 0.000 1.000 0.000 -3.682 -1.155 -2.756 -2.756 20 -1.505 -14.000 -1.505 1.079 -3.709 0.000 1.000 0.000 -3.709 -1.125 -2.629 -2.638 21 -1.505 -14.000 -1.505 1.079 -3.709 0.000 1.000 0.000 -3.709 -1.125 -2.629 -2.638 22 -1.505 -14.000 -1.505 1.079 -3.709 0.000 1.000 0.000 -3.709 -1.125 -2.629 -2.638 23 4.292 -6.244 4.292 5.392 -0.534 0.000 1.000 0.000 -0.534 0.565 4.858 4.870 24 5.291 -6.568 5.291 6.468 -0.574 0.000 1.000 0.000 -0.574 0.602 5.893 5.895 25 5.291 -6.568 5.291 6.468 -0.574 0.000 1.000 0.000 -0.574 0.602 5.893 5.895 26 6.197 -7.678 6.197 7.594 -0.703 0.000 1.000 0.000 -0.703 0.694 6.891 6.893 27 6.197 -7.678 6.197 7.594 -0.703 0.000 1.000 0.000 -0.703 0.694 6.891 6.893 28 6.197 -7.678 6.197 7.594 -0.703 0.000 1.000 0.000 -0.703 0.694 6.891 6.893 29 6.901 -12.379 6.901 9.189 -1.617 0.000 1.000 0.000 -1.617 0.671 7.572 7.591 30 6.901 -12.379 6.901 9.189 -1.617 0.000 1.000 0.000 -1.617 0.671 7.572 7.591 31 6.901 -12.379 6.901 9.189 -1.617 0.000 1.000 0.000 -1.617 0.671 7.572 7.591 32 9.247 -9.123 9.247 10.931 -0.825 0.000 1.000 0.000 -0.825 0.859 10.106 10.111 33 9.247 -9.123 9.247 10.931 -0.825 0.000 1.000 0.000 -0.825 0.859 10.106 10.111 34 9.247 -9.123 9.247 10.931 -0.825 0.000 1.000 0.000 -0.825 0.859 10.106 10.111 35 11.357 -7.904 11.357 12.781 -0.650 0.000 1.000 0.000 -0.650 0.774 12.131 12.165 36 11.357 -7.904 11.357 12.781 -0.650 0.000 1.000 0.000 -0.650 0.774 12.131 12.165 37 11.357 -7.904 11.357 12.781 -0.650 0.000 1.000 0.000 -0.650 0.774 12.131 12.165 E^0_gap 5.797 E^GW_gap 7.487 DeltaE^GW_gap 1.690 k = 0.000 0.000 0.000, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.523 -14.509 -20.523 -17.853 -4.574 0.000 1.000 0.000 -4.574 -1.904 -22.427 -22.431 2 -15.803 -20.925 -15.803 -11.906 -4.944 0.000 1.000 0.000 -4.944 -1.048 -16.850 -16.944 3 -15.803 -20.925 -15.803 -11.906 -4.944 0.000 1.000 0.000 -4.944 -1.048 -16.850 -16.944 4 -15.584 -21.657 -15.584 -11.543 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.464 -16.472 5 -15.584 -21.657 -15.584 -11.543 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.464 -16.472 6 -15.584 -21.657 -15.584 -11.543 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.464 -16.472 7 -14.087 -15.039 -14.087 -11.319 -4.841 0.000 1.000 0.000 -4.841 -2.074 -16.160 -16.175 8 -13.288 -16.498 -13.288 -10.257 -4.953 0.000 1.000 0.000 -4.953 -1.922 -15.210 -15.119 9 -13.288 -16.498 -13.288 -10.257 -4.953 0.000 1.000 0.000 -4.953 -1.922 -15.210 -15.119 10 -7.213 -12.830 -7.213 -4.850 -3.475 0.000 1.000 0.000 -3.475 -1.111 -8.324 -8.341 11 -7.213 -12.830 -7.213 -4.850 -3.475 0.000 1.000 0.000 -3.475 -1.111 -8.324 -8.341 12 -7.213 -12.830 -7.213 -4.850 -3.475 0.000 1.000 0.000 -3.475 -1.111 -8.324 -8.341 13 -5.737 -13.297 -5.737 -3.250 -3.405 0.000 1.000 0.000 -3.405 -0.919 -6.656 -6.649 14 -3.590 -12.627 -3.590 -1.235 -3.488 0.000 1.000 0.000 -3.488 -1.132 -4.722 -4.749 15 -3.590 -12.627 -3.590 -1.235 -3.488 0.000 1.000 0.000 -3.488 -1.132 -4.722 -4.749 16 -3.590 -12.627 -3.590 -1.235 -3.488 0.000 1.000 0.000 -3.488 -1.132 -4.722 -4.749 17 -1.601 -13.717 -1.601 0.926 -3.682 0.000 1.000 0.000 -3.682 -1.155 -2.756 -2.756 18 -1.601 -13.717 -1.601 0.926 -3.682 0.000 1.000 0.000 -3.682 -1.155 -2.756 -2.756 19 -1.601 -13.717 -1.601 0.926 -3.682 0.000 1.000 0.000 -3.682 -1.155 -2.756 -2.756 20 -1.505 -14.000 -1.505 1.079 -3.709 0.000 1.000 0.000 -3.709 -1.125 -2.629 -2.638 21 -1.505 -14.000 -1.505 1.079 -3.709 0.000 1.000 0.000 -3.709 -1.125 -2.629 -2.638 22 -1.505 -14.000 -1.505 1.079 -3.709 0.000 1.000 0.000 -3.709 -1.125 -2.629 -2.638 23 4.292 -6.244 4.292 5.392 -0.534 0.000 1.000 0.000 -0.534 0.565 4.858 4.870 24 5.291 -6.568 5.291 6.468 -0.574 0.000 1.000 0.000 -0.574 0.602 5.893 5.895 25 5.291 -6.568 5.291 6.468 -0.574 0.000 1.000 0.000 -0.574 0.602 5.893 5.895 26 6.197 -7.678 6.197 7.594 -0.703 0.000 1.000 0.000 -0.703 0.694 6.891 6.893 27 6.197 -7.678 6.197 7.594 -0.703 0.000 1.000 0.000 -0.703 0.694 6.891 6.893 28 6.197 -7.678 6.197 7.594 -0.703 0.000 1.000 0.000 -0.703 0.694 6.891 6.893 29 6.901 -12.379 6.901 9.189 -1.617 0.000 1.000 0.000 -1.617 0.671 7.572 7.591 30 6.901 -12.379 6.901 9.189 -1.617 0.000 1.000 0.000 -1.617 0.671 7.572 7.591 31 6.901 -12.379 6.901 9.189 -1.617 0.000 1.000 0.000 -1.617 0.671 7.572 7.591 32 9.247 -9.123 9.247 10.931 -0.825 0.000 1.000 0.000 -0.825 0.859 10.106 10.111 33 9.247 -9.123 9.247 10.931 -0.825 0.000 1.000 0.000 -0.825 0.859 10.106 10.111 34 9.247 -9.123 9.247 10.931 -0.825 0.000 1.000 0.000 -0.825 0.859 10.106 10.111 35 11.357 -7.904 11.357 12.781 -0.650 0.000 1.000 0.000 -0.650 0.774 12.131 12.165 36 11.357 -7.904 11.357 12.781 -0.650 0.000 1.000 0.000 -0.650 0.774 12.131 12.165 37 11.357 -7.904 11.357 12.781 -0.650 0.000 1.000 0.000 -0.650 0.774 12.131 12.165 E^0_gap 5.797 E^GW_gap 7.487 DeltaE^GW_gap 1.690 k = 0.167 0.000 0.000, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.522 -14.510 -20.522 -17.852 -4.574 0.000 1.000 0.000 -4.574 -1.904 -22.426 -22.430 2 -15.803 -20.925 -15.803 -11.906 -4.944 0.000 1.000 0.000 -4.944 -1.048 -16.850 -16.943 3 -15.780 -21.005 -15.780 -11.868 -4.944 0.000 1.000 0.000 -4.944 -1.032 -16.813 -16.905 4 -15.584 -21.655 -15.584 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.465 -16.472 5 -15.584 -21.655 -15.584 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.465 -16.472 6 -15.584 -21.657 -15.584 -11.543 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.464 -16.472 7 -14.055 -15.073 -14.055 -11.282 -4.846 0.000 1.000 0.000 -4.846 -2.073 -16.128 -16.142 8 -13.359 -16.342 -13.359 -10.356 -4.946 0.000 1.000 0.000 -4.946 -1.943 -15.302 -15.218 9 -13.288 -16.498 -13.288 -10.256 -4.953 0.000 1.000 0.000 -4.953 -1.922 -15.209 -15.118 10 -7.210 -12.840 -7.210 -4.845 -3.475 0.000 1.000 0.000 -3.475 -1.109 -8.320 -8.334 11 -7.208 -12.839 -7.208 -4.843 -3.475 0.000 1.000 0.000 -3.475 -1.110 -8.319 -8.323 12 -7.208 -12.839 -7.208 -4.843 -3.475 0.000 1.000 0.000 -3.475 -1.110 -8.319 -8.323 13 -6.049 -13.141 -6.049 -3.590 -3.445 0.000 1.000 0.000 -3.445 -0.986 -7.035 -7.031 14 -3.572 -12.637 -3.572 -1.214 -3.487 0.000 1.000 0.000 -3.487 -1.129 -4.702 -4.725 15 -3.572 -12.637 -3.572 -1.214 -3.487 0.000 1.000 0.000 -3.487 -1.129 -4.702 -4.725 16 -3.046 -12.816 -3.046 -0.661 -3.443 0.000 1.000 0.000 -3.443 -1.057 -4.104 -4.131 17 -1.628 -13.638 -1.628 0.884 -3.666 0.000 1.000 0.000 -3.666 -1.153 -2.781 -2.787 18 -1.624 -13.675 -1.624 0.895 -3.673 0.000 1.000 0.000 -3.673 -1.154 -2.778 -2.781 19 -1.624 -13.675 -1.624 0.895 -3.673 0.000 1.000 0.000 -3.673 -1.154 -2.778 -2.781 20 -1.530 -13.947 -1.530 1.044 -3.701 0.000 1.000 0.000 -3.701 -1.127 -2.658 -2.657 21 -1.530 -13.947 -1.530 1.044 -3.701 0.000 1.000 0.000 -3.701 -1.127 -2.658 -2.657 22 -1.500 -13.976 -1.500 1.080 -3.678 0.000 1.000 0.000 -3.678 -1.097 -2.597 -2.606 23 4.538 -6.569 4.538 5.700 -0.592 0.000 1.000 0.000 -0.592 0.570 5.108 5.112 24 5.463 -6.767 5.463 6.677 -0.606 0.000 1.000 0.000 -0.606 0.608 6.071 6.038 25 5.476 -6.761 5.476 6.689 -0.604 0.000 1.000 0.000 -0.604 0.609 6.085 6.093 26 6.196 -11.961 6.196 8.413 -1.586 0.000 1.000 0.000 -1.586 0.630 6.827 6.765 27 6.226 -8.994 6.226 7.876 -0.965 0.000 1.000 0.000 -0.965 0.684 6.910 6.765 28 6.226 -8.994 6.226 7.876 -0.965 0.000 1.000 0.000 -0.965 0.684 6.910 6.893 29 6.286 -7.697 6.286 7.684 -0.702 0.000 1.000 0.000 -0.702 0.696 6.982 6.984 30 6.983 -11.082 6.983 9.019 -1.352 0.000 1.000 0.000 -1.352 0.684 7.666 7.836 31 6.983 -11.082 6.983 9.019 -1.352 0.000 1.000 0.000 -1.352 0.684 7.666 7.836 32 8.864 -8.671 8.864 10.472 -0.767 0.000 1.000 0.000 -0.767 0.840 9.704 9.710 33 9.264 -9.115 9.264 10.947 -0.829 0.000 1.000 0.000 -0.829 0.855 10.118 10.132 34 9.264 -9.115 9.264 10.947 -0.829 0.000 1.000 0.000 -0.829 0.855 10.118 10.132 35 10.446 -8.105 10.446 11.904 -0.682 0.000 1.000 0.000 -0.682 0.776 11.222 11.248 36 11.021 -8.793 11.021 12.623 -0.742 0.000 1.000 0.000 -0.742 0.860 11.881 11.893 E^0_gap 6.038 E^GW_gap 7.705 DeltaE^GW_gap 1.668 k = 0.167 0.000 0.000, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.522 -14.510 -20.522 -17.852 -4.574 0.000 1.000 0.000 -4.574 -1.904 -22.426 -22.430 2 -15.803 -20.925 -15.803 -11.906 -4.944 0.000 1.000 0.000 -4.944 -1.048 -16.850 -16.943 3 -15.780 -21.005 -15.780 -11.868 -4.944 0.000 1.000 0.000 -4.944 -1.032 -16.813 -16.905 4 -15.584 -21.655 -15.584 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.465 -16.472 5 -15.584 -21.655 -15.584 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.465 -16.472 6 -15.584 -21.657 -15.584 -11.543 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.464 -16.472 7 -14.055 -15.073 -14.055 -11.282 -4.846 0.000 1.000 0.000 -4.846 -2.073 -16.128 -16.142 8 -13.359 -16.342 -13.359 -10.356 -4.946 0.000 1.000 0.000 -4.946 -1.943 -15.302 -15.218 9 -13.288 -16.498 -13.288 -10.256 -4.953 0.000 1.000 0.000 -4.953 -1.922 -15.209 -15.118 10 -7.210 -12.840 -7.210 -4.845 -3.475 0.000 1.000 0.000 -3.475 -1.109 -8.320 -8.334 11 -7.208 -12.839 -7.208 -4.843 -3.475 0.000 1.000 0.000 -3.475 -1.110 -8.319 -8.323 12 -7.208 -12.839 -7.208 -4.843 -3.475 0.000 1.000 0.000 -3.475 -1.110 -8.319 -8.323 13 -6.049 -13.141 -6.049 -3.590 -3.445 0.000 1.000 0.000 -3.445 -0.986 -7.035 -7.031 14 -3.572 -12.637 -3.572 -1.214 -3.487 0.000 1.000 0.000 -3.487 -1.129 -4.702 -4.725 15 -3.572 -12.637 -3.572 -1.214 -3.487 0.000 1.000 0.000 -3.487 -1.129 -4.702 -4.725 16 -3.046 -12.816 -3.046 -0.661 -3.443 0.000 1.000 0.000 -3.443 -1.057 -4.104 -4.131 17 -1.628 -13.638 -1.628 0.884 -3.666 0.000 1.000 0.000 -3.666 -1.153 -2.781 -2.787 18 -1.624 -13.675 -1.624 0.895 -3.673 0.000 1.000 0.000 -3.673 -1.154 -2.778 -2.781 19 -1.624 -13.675 -1.624 0.895 -3.673 0.000 1.000 0.000 -3.673 -1.154 -2.778 -2.781 20 -1.530 -13.947 -1.530 1.044 -3.701 0.000 1.000 0.000 -3.701 -1.127 -2.658 -2.657 21 -1.530 -13.947 -1.530 1.044 -3.701 0.000 1.000 0.000 -3.701 -1.127 -2.658 -2.657 22 -1.500 -13.976 -1.500 1.080 -3.678 0.000 1.000 0.000 -3.678 -1.097 -2.597 -2.606 23 4.538 -6.569 4.538 5.700 -0.592 0.000 1.000 0.000 -0.592 0.570 5.108 5.112 24 5.463 -6.767 5.463 6.677 -0.606 0.000 1.000 0.000 -0.606 0.608 6.071 6.038 25 5.476 -6.761 5.476 6.689 -0.604 0.000 1.000 0.000 -0.604 0.609 6.085 6.093 26 6.196 -11.961 6.196 8.413 -1.586 0.000 1.000 0.000 -1.586 0.630 6.827 6.765 27 6.226 -8.994 6.226 7.876 -0.965 0.000 1.000 0.000 -0.965 0.684 6.910 6.765 28 6.226 -8.994 6.226 7.876 -0.965 0.000 1.000 0.000 -0.965 0.684 6.910 6.893 29 6.286 -7.697 6.286 7.684 -0.702 0.000 1.000 0.000 -0.702 0.696 6.982 6.984 30 6.983 -11.082 6.983 9.019 -1.352 0.000 1.000 0.000 -1.352 0.684 7.666 7.836 31 6.983 -11.082 6.983 9.019 -1.352 0.000 1.000 0.000 -1.352 0.684 7.666 7.836 32 8.864 -8.671 8.864 10.472 -0.767 0.000 1.000 0.000 -0.767 0.840 9.704 9.710 33 9.264 -9.115 9.264 10.947 -0.829 0.000 1.000 0.000 -0.829 0.855 10.118 10.132 34 9.264 -9.115 9.264 10.947 -0.829 0.000 1.000 0.000 -0.829 0.855 10.118 10.132 35 10.446 -8.105 10.446 11.904 -0.682 0.000 1.000 0.000 -0.682 0.776 11.222 11.248 36 11.021 -8.793 11.021 12.623 -0.742 0.000 1.000 0.000 -0.742 0.860 11.881 11.893 E^0_gap 6.038 E^GW_gap 7.705 DeltaE^GW_gap 1.668 k = 0.333 0.000 0.000, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.521 -14.511 -20.521 -17.851 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.425 -22.430 2 -15.803 -20.926 -15.803 -11.906 -4.944 0.000 1.000 0.000 -4.944 -1.047 -16.850 -16.943 3 -15.733 -21.175 -15.733 -11.789 -4.944 0.000 1.000 0.000 -4.944 -1.000 -16.734 -16.824 4 -15.585 -21.653 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.472 5 -15.585 -21.653 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.472 6 -15.584 -21.656 -15.584 -11.543 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.464 -16.471 7 -13.958 -15.226 -13.958 -11.158 -4.859 0.000 1.000 0.000 -4.859 -2.058 -16.016 -16.017 8 -13.537 -15.934 -13.537 -10.609 -4.928 0.000 1.000 0.000 -4.928 -2.000 -15.537 -15.474 9 -13.287 -16.500 -13.287 -10.255 -4.954 0.000 1.000 0.000 -4.954 -1.922 -15.209 -15.117 10 -7.205 -12.859 -7.205 -4.836 -3.475 0.000 1.000 0.000 -3.475 -1.106 -8.310 -8.323 11 -7.199 -12.858 -7.199 -4.831 -3.477 0.000 1.000 0.000 -3.477 -1.108 -8.307 -8.314 12 -7.199 -12.858 -7.199 -4.831 -3.477 0.000 1.000 0.000 -3.477 -1.108 -8.307 -8.314 13 -6.462 -13.032 -6.462 -4.022 -3.484 0.000 1.000 0.000 -3.484 -1.043 -7.505 -7.501 14 -3.535 -12.659 -3.535 -1.173 -3.486 0.000 1.000 0.000 -3.486 -1.124 -4.659 -4.684 15 -3.535 -12.659 -3.535 -1.173 -3.486 0.000 1.000 0.000 -3.486 -1.124 -4.659 -4.684 16 -2.296 -12.789 -2.296 0.068 -3.451 0.000 1.000 0.000 -3.451 -1.087 -3.383 -3.419 17 -1.680 -13.487 -1.680 0.804 -3.635 0.000 1.000 0.000 -3.635 -1.151 -2.831 -2.849 18 -1.673 -13.607 -1.673 0.835 -3.658 0.000 1.000 0.000 -3.658 -1.150 -2.823 -2.831 19 -1.673 -13.607 -1.673 0.835 -3.658 0.000 1.000 0.000 -3.658 -1.150 -2.823 -2.831 20 -1.580 -13.827 -1.580 0.970 -3.685 0.000 1.000 0.000 -3.685 -1.135 -2.714 -2.721 21 -1.580 -13.827 -1.580 0.970 -3.685 0.000 1.000 0.000 -3.685 -1.135 -2.714 -2.721 22 -1.216 -14.346 -1.216 1.442 -3.591 0.000 1.000 0.000 -3.591 -0.934 -2.149 -2.155 23 4.556 -11.075 4.556 6.613 -1.519 0.000 1.000 0.000 -1.519 0.538 5.094 5.018 24 5.331 -7.473 5.331 6.673 -0.755 0.000 1.000 0.000 -0.755 0.587 5.917 6.036 25 5.902 -7.219 5.902 7.204 -0.672 0.000 1.000 0.000 -0.672 0.629 6.532 6.550 26 6.006 -6.775 6.006 7.223 -0.592 0.000 1.000 0.000 -0.592 0.625 6.631 6.640 27 6.194 -10.876 6.194 8.204 -1.346 0.000 1.000 0.000 -1.346 0.664 6.858 6.796 28 6.194 -10.876 6.194 8.204 -1.346 0.000 1.000 0.000 -1.346 0.664 6.858 6.796 29 6.520 -7.756 6.520 7.920 -0.701 0.000 1.000 0.000 -0.701 0.698 7.218 7.219 30 7.384 -9.416 7.384 9.096 -0.993 0.000 1.000 0.000 -0.993 0.718 8.103 8.194 31 7.384 -9.416 7.384 9.096 -0.993 0.000 1.000 0.000 -0.993 0.718 8.103 8.194 32 8.209 -8.201 8.209 9.744 -0.717 0.000 1.000 0.000 -0.717 0.817 9.026 9.033 33 8.973 -8.131 8.973 10.420 -0.699 0.000 1.000 0.000 -0.699 0.748 9.721 9.742 34 9.002 -8.791 9.002 10.625 -0.803 0.000 1.000 0.000 -0.803 0.820 9.822 9.845 35 9.002 -8.791 9.002 10.625 -0.803 0.000 1.000 0.000 -0.803 0.820 9.822 9.845 36 10.011 -7.573 10.011 11.385 -0.597 0.000 1.000 0.000 -0.597 0.776 10.787 10.799 E^0_gap 5.772 E^GW_gap 7.243 DeltaE^GW_gap 1.471 k = 0.333 0.000 0.000, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.521 -14.511 -20.521 -17.851 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.425 -22.430 2 -15.803 -20.926 -15.803 -11.906 -4.944 0.000 1.000 0.000 -4.944 -1.047 -16.850 -16.943 3 -15.733 -21.175 -15.733 -11.789 -4.944 0.000 1.000 0.000 -4.944 -1.000 -16.734 -16.824 4 -15.585 -21.653 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.472 5 -15.585 -21.653 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.472 6 -15.584 -21.656 -15.584 -11.543 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.464 -16.471 7 -13.958 -15.226 -13.958 -11.158 -4.859 0.000 1.000 0.000 -4.859 -2.058 -16.016 -16.017 8 -13.537 -15.934 -13.537 -10.609 -4.928 0.000 1.000 0.000 -4.928 -2.000 -15.537 -15.474 9 -13.287 -16.500 -13.287 -10.255 -4.954 0.000 1.000 0.000 -4.954 -1.922 -15.209 -15.117 10 -7.205 -12.859 -7.205 -4.836 -3.475 0.000 1.000 0.000 -3.475 -1.106 -8.310 -8.323 11 -7.199 -12.858 -7.199 -4.831 -3.477 0.000 1.000 0.000 -3.477 -1.108 -8.307 -8.314 12 -7.199 -12.858 -7.199 -4.831 -3.477 0.000 1.000 0.000 -3.477 -1.108 -8.307 -8.314 13 -6.462 -13.032 -6.462 -4.022 -3.484 0.000 1.000 0.000 -3.484 -1.043 -7.505 -7.501 14 -3.535 -12.659 -3.535 -1.173 -3.486 0.000 1.000 0.000 -3.486 -1.124 -4.659 -4.684 15 -3.535 -12.659 -3.535 -1.173 -3.486 0.000 1.000 0.000 -3.486 -1.124 -4.659 -4.684 16 -2.296 -12.789 -2.296 0.068 -3.451 0.000 1.000 0.000 -3.451 -1.087 -3.383 -3.419 17 -1.680 -13.487 -1.680 0.804 -3.635 0.000 1.000 0.000 -3.635 -1.151 -2.831 -2.849 18 -1.673 -13.607 -1.673 0.835 -3.658 0.000 1.000 0.000 -3.658 -1.150 -2.823 -2.831 19 -1.673 -13.607 -1.673 0.835 -3.658 0.000 1.000 0.000 -3.658 -1.150 -2.823 -2.831 20 -1.580 -13.827 -1.580 0.970 -3.685 0.000 1.000 0.000 -3.685 -1.135 -2.714 -2.721 21 -1.580 -13.827 -1.580 0.970 -3.685 0.000 1.000 0.000 -3.685 -1.135 -2.714 -2.721 22 -1.216 -14.346 -1.216 1.442 -3.591 0.000 1.000 0.000 -3.591 -0.934 -2.149 -2.155 23 4.556 -11.075 4.556 6.613 -1.519 0.000 1.000 0.000 -1.519 0.538 5.094 5.018 24 5.331 -7.473 5.331 6.673 -0.755 0.000 1.000 0.000 -0.755 0.587 5.917 6.036 25 5.902 -7.219 5.902 7.204 -0.672 0.000 1.000 0.000 -0.672 0.629 6.532 6.550 26 6.006 -6.775 6.006 7.223 -0.592 0.000 1.000 0.000 -0.592 0.625 6.631 6.640 27 6.194 -10.876 6.194 8.204 -1.346 0.000 1.000 0.000 -1.346 0.664 6.858 6.796 28 6.194 -10.876 6.194 8.204 -1.346 0.000 1.000 0.000 -1.346 0.664 6.858 6.796 29 6.520 -7.756 6.520 7.920 -0.701 0.000 1.000 0.000 -0.701 0.698 7.218 7.219 30 7.384 -9.416 7.384 9.096 -0.993 0.000 1.000 0.000 -0.993 0.718 8.103 8.194 31 7.384 -9.416 7.384 9.096 -0.993 0.000 1.000 0.000 -0.993 0.718 8.103 8.194 32 8.209 -8.201 8.209 9.744 -0.717 0.000 1.000 0.000 -0.717 0.817 9.026 9.033 33 8.973 -8.131 8.973 10.420 -0.699 0.000 1.000 0.000 -0.699 0.748 9.721 9.742 34 9.002 -8.791 9.002 10.625 -0.803 0.000 1.000 0.000 -0.803 0.820 9.822 9.845 35 9.002 -8.791 9.002 10.625 -0.803 0.000 1.000 0.000 -0.803 0.820 9.822 9.845 36 10.011 -7.573 10.011 11.385 -0.597 0.000 1.000 0.000 -0.597 0.776 10.787 10.799 E^0_gap 5.772 E^GW_gap 7.243 DeltaE^GW_gap 1.471 k = 0.500 0.000 0.000, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.521 -14.512 -20.521 -17.850 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.424 -22.429 2 -15.803 -20.926 -15.803 -11.906 -4.944 0.000 1.000 0.000 -4.944 -1.047 -16.850 -16.942 3 -15.709 -21.264 -15.709 -11.749 -4.944 0.000 1.000 0.000 -4.944 -0.983 -16.693 -16.784 4 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.471 5 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.471 6 -15.584 -21.656 -15.584 -11.543 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.464 -16.471 7 -13.844 -15.540 -13.844 -10.984 -4.865 0.000 1.000 0.000 -4.865 -2.005 -15.849 -15.780 8 -13.693 -15.489 -13.693 -10.848 -4.920 0.000 1.000 0.000 -4.920 -2.075 -15.768 -15.776 9 -13.287 -16.501 -13.287 -10.254 -4.954 0.000 1.000 0.000 -4.954 -1.922 -15.208 -15.116 10 -7.202 -12.868 -7.202 -4.831 -3.474 0.000 1.000 0.000 -3.474 -1.104 -8.306 -8.317 11 -7.195 -12.868 -7.195 -4.824 -3.477 0.000 1.000 0.000 -3.477 -1.107 -8.301 -8.309 12 -7.195 -12.868 -7.195 -4.824 -3.477 0.000 1.000 0.000 -3.477 -1.107 -8.301 -8.309 13 -6.618 -13.010 -6.618 -4.182 -3.497 0.000 1.000 0.000 -3.497 -1.060 -7.679 -7.673 14 -3.515 -12.670 -3.515 -1.151 -3.485 0.000 1.000 0.000 -3.485 -1.121 -4.636 -4.663 15 -3.515 -12.670 -3.515 -1.151 -3.485 0.000 1.000 0.000 -3.485 -1.121 -4.636 -4.663 16 -2.144 -12.735 -2.144 0.203 -3.485 0.000 1.000 0.000 -3.485 -1.138 -3.282 -3.322 17 -1.705 -13.416 -1.705 0.765 -3.621 0.000 1.000 0.000 -3.621 -1.150 -2.856 -2.881 18 -1.698 -13.584 -1.698 0.806 -3.652 0.000 1.000 0.000 -3.652 -1.148 -2.846 -2.857 19 -1.698 -13.584 -1.698 0.806 -3.652 0.000 1.000 0.000 -3.652 -1.148 -2.846 -2.857 20 -1.604 -13.758 -1.604 0.933 -3.676 0.000 1.000 0.000 -3.676 -1.139 -2.743 -2.751 21 -1.604 -13.758 -1.604 0.933 -3.676 0.000 1.000 0.000 -3.676 -1.139 -2.743 -2.751 22 -0.765 -14.793 -0.765 1.976 -3.570 0.000 1.000 0.000 -3.570 -0.829 -1.594 -1.593 23 3.843 -11.212 3.843 5.942 -1.608 0.000 1.000 0.000 -1.608 0.491 4.334 4.350 24 5.621 -7.169 5.621 6.898 -0.675 0.000 1.000 0.000 -0.675 0.603 6.223 6.250 25 6.156 -11.352 6.156 8.256 -1.444 0.000 1.000 0.000 -1.444 0.656 6.812 6.807 26 6.156 -11.352 6.156 8.256 -1.444 0.000 1.000 0.000 -1.444 0.656 6.812 6.807 27 6.160 -7.521 6.160 7.521 -0.717 0.000 1.000 0.000 -0.717 0.644 6.804 6.829 28 6.532 -6.592 6.532 7.725 -0.565 0.000 1.000 0.000 -0.565 0.628 7.160 7.177 29 6.699 -7.813 6.699 8.096 -0.702 0.000 1.000 0.000 -0.702 0.695 7.394 7.394 30 7.822 -9.392 7.822 9.516 -0.946 0.000 1.000 0.000 -0.946 0.748 8.570 8.609 31 7.822 -9.392 7.822 9.516 -0.946 0.000 1.000 0.000 -0.946 0.748 8.570 8.609 32 7.864 -8.022 7.864 9.380 -0.703 0.000 1.000 0.000 -0.703 0.813 8.677 8.684 33 8.038 -8.255 8.038 9.493 -0.719 0.000 1.000 0.000 -0.719 0.735 8.773 8.783 34 8.585 -8.281 8.585 10.120 -0.751 0.000 1.000 0.000 -0.751 0.785 9.369 9.393 35 8.585 -8.281 8.585 10.120 -0.751 0.000 1.000 0.000 -0.751 0.785 9.369 9.393 36 9.546 -7.163 9.546 10.844 -0.552 0.000 1.000 0.000 -0.552 0.746 10.292 10.303 E^0_gap 4.608 E^GW_gap 5.928 DeltaE^GW_gap 1.320 k = 0.500 0.000 0.000, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.521 -14.512 -20.521 -17.850 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.424 -22.429 2 -15.803 -20.926 -15.803 -11.906 -4.944 0.000 1.000 0.000 -4.944 -1.047 -16.850 -16.942 3 -15.709 -21.264 -15.709 -11.749 -4.944 0.000 1.000 0.000 -4.944 -0.983 -16.693 -16.784 4 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.471 5 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.471 6 -15.584 -21.656 -15.584 -11.543 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.464 -16.471 7 -13.844 -15.540 -13.844 -10.984 -4.865 0.000 1.000 0.000 -4.865 -2.005 -15.849 -15.780 8 -13.693 -15.489 -13.693 -10.848 -4.920 0.000 1.000 0.000 -4.920 -2.075 -15.768 -15.776 9 -13.287 -16.501 -13.287 -10.254 -4.954 0.000 1.000 0.000 -4.954 -1.922 -15.208 -15.116 10 -7.202 -12.868 -7.202 -4.831 -3.474 0.000 1.000 0.000 -3.474 -1.104 -8.306 -8.317 11 -7.195 -12.868 -7.195 -4.824 -3.477 0.000 1.000 0.000 -3.477 -1.107 -8.301 -8.309 12 -7.195 -12.868 -7.195 -4.824 -3.477 0.000 1.000 0.000 -3.477 -1.107 -8.301 -8.309 13 -6.618 -13.010 -6.618 -4.182 -3.497 0.000 1.000 0.000 -3.497 -1.060 -7.679 -7.673 14 -3.515 -12.670 -3.515 -1.151 -3.485 0.000 1.000 0.000 -3.485 -1.121 -4.636 -4.663 15 -3.515 -12.670 -3.515 -1.151 -3.485 0.000 1.000 0.000 -3.485 -1.121 -4.636 -4.663 16 -2.144 -12.735 -2.144 0.203 -3.485 0.000 1.000 0.000 -3.485 -1.138 -3.282 -3.322 17 -1.705 -13.416 -1.705 0.765 -3.621 0.000 1.000 0.000 -3.621 -1.150 -2.856 -2.881 18 -1.698 -13.584 -1.698 0.806 -3.652 0.000 1.000 0.000 -3.652 -1.148 -2.846 -2.857 19 -1.698 -13.584 -1.698 0.806 -3.652 0.000 1.000 0.000 -3.652 -1.148 -2.846 -2.857 20 -1.604 -13.758 -1.604 0.933 -3.676 0.000 1.000 0.000 -3.676 -1.139 -2.743 -2.751 21 -1.604 -13.758 -1.604 0.933 -3.676 0.000 1.000 0.000 -3.676 -1.139 -2.743 -2.751 22 -0.765 -14.793 -0.765 1.976 -3.570 0.000 1.000 0.000 -3.570 -0.829 -1.594 -1.593 23 3.843 -11.212 3.843 5.942 -1.608 0.000 1.000 0.000 -1.608 0.491 4.334 4.350 24 5.621 -7.169 5.621 6.898 -0.675 0.000 1.000 0.000 -0.675 0.603 6.223 6.250 25 6.156 -11.352 6.156 8.256 -1.444 0.000 1.000 0.000 -1.444 0.656 6.812 6.807 26 6.156 -11.352 6.156 8.256 -1.444 0.000 1.000 0.000 -1.444 0.656 6.812 6.807 27 6.160 -7.521 6.160 7.521 -0.717 0.000 1.000 0.000 -0.717 0.644 6.804 6.829 28 6.532 -6.592 6.532 7.725 -0.565 0.000 1.000 0.000 -0.565 0.628 7.160 7.177 29 6.699 -7.813 6.699 8.096 -0.702 0.000 1.000 0.000 -0.702 0.695 7.394 7.394 30 7.822 -9.392 7.822 9.516 -0.946 0.000 1.000 0.000 -0.946 0.748 8.570 8.609 31 7.822 -9.392 7.822 9.516 -0.946 0.000 1.000 0.000 -0.946 0.748 8.570 8.609 32 7.864 -8.022 7.864 9.380 -0.703 0.000 1.000 0.000 -0.703 0.813 8.677 8.684 33 8.038 -8.255 8.038 9.493 -0.719 0.000 1.000 0.000 -0.719 0.735 8.773 8.783 34 8.585 -8.281 8.585 10.120 -0.751 0.000 1.000 0.000 -0.751 0.785 9.369 9.393 35 8.585 -8.281 8.585 10.120 -0.751 0.000 1.000 0.000 -0.751 0.785 9.369 9.393 36 9.546 -7.163 9.546 10.844 -0.552 0.000 1.000 0.000 -0.552 0.746 10.292 10.303 E^0_gap 4.608 E^GW_gap 5.928 DeltaE^GW_gap 1.320 k = 0.167 0.167 0.000, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.522 -14.510 -20.522 -17.851 -4.574 0.000 1.000 0.000 -4.574 -1.904 -22.426 -22.430 2 -15.792 -20.964 -15.792 -11.888 -4.944 0.000 1.000 0.000 -4.944 -1.040 -16.832 -16.925 3 -15.768 -21.052 -15.768 -11.847 -4.944 0.000 1.000 0.000 -4.944 -1.024 -16.792 -16.880 4 -15.585 -21.654 -15.585 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.472 5 -15.584 -21.655 -15.584 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.465 -16.472 6 -15.584 -21.655 -15.584 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.465 -16.472 7 -14.026 -15.101 -14.026 -11.248 -4.851 0.000 1.000 0.000 -4.851 -2.072 -16.099 -16.113 8 -13.389 -16.272 -13.389 -10.399 -4.943 0.000 1.000 0.000 -4.943 -1.953 -15.343 -15.262 9 -13.325 -16.419 -13.325 -10.308 -4.949 0.000 1.000 0.000 -4.949 -1.932 -15.257 -15.169 10 -7.216 -12.827 -7.216 -4.853 -3.473 0.000 1.000 0.000 -3.473 -1.111 -8.327 -8.341 11 -7.204 -12.848 -7.204 -4.837 -3.476 0.000 1.000 0.000 -3.476 -1.109 -8.313 -8.321 12 -7.201 -12.858 -7.201 -4.832 -3.476 0.000 1.000 0.000 -3.476 -1.107 -8.308 -8.317 13 -6.317 -13.013 -6.317 -3.880 -3.469 0.000 1.000 0.000 -3.469 -1.032 -7.349 -7.347 14 -3.551 -12.656 -3.551 -1.190 -3.488 0.000 1.000 0.000 -3.488 -1.126 -4.678 -4.701 15 -3.247 -12.874 -3.247 -0.848 -3.501 0.000 1.000 0.000 -3.501 -1.102 -4.349 -4.371 16 -2.861 -12.756 -2.861 -0.489 -3.406 0.000 1.000 0.000 -3.406 -1.034 -3.895 -3.922 17 -1.748 -13.470 -1.748 0.734 -3.630 0.000 1.000 0.000 -3.630 -1.148 -2.895 -2.908 18 -1.646 -13.629 -1.646 0.864 -3.664 0.000 1.000 0.000 -3.664 -1.153 -2.800 -2.805 19 -1.584 -13.755 -1.584 0.951 -3.681 0.000 1.000 0.000 -3.681 -1.145 -2.730 -2.734 20 -1.559 -13.888 -1.559 1.003 -3.692 0.000 1.000 0.000 -3.692 -1.130 -2.689 -2.691 21 -1.505 -13.910 -1.505 1.064 -3.649 0.000 1.000 0.000 -3.649 -1.081 -2.586 -2.596 22 -1.468 -14.011 -1.468 1.117 -3.710 0.000 1.000 0.000 -3.710 -1.125 -2.593 -2.596 23 4.748 -6.873 4.748 5.969 -0.645 0.000 1.000 0.000 -0.645 0.576 5.324 5.314 24 5.588 -7.226 5.588 6.891 -0.685 0.000 1.000 0.000 -0.685 0.618 6.206 5.997 25 5.598 -7.646 5.598 6.982 -0.769 0.000 1.000 0.000 -0.769 0.615 6.213 6.113 26 5.976 -10.368 5.976 7.889 -1.276 0.000 1.000 0.000 -1.276 0.637 6.613 6.636 27 6.012 -11.170 6.012 8.079 -1.441 0.000 1.000 0.000 -1.441 0.626 6.638 6.697 28 6.175 -9.772 6.175 7.974 -1.126 0.000 1.000 0.000 -1.126 0.674 6.849 6.877 29 6.429 -7.907 6.429 7.867 -0.735 0.000 1.000 0.000 -0.735 0.703 7.132 7.139 30 6.918 -9.104 6.918 8.576 -0.963 0.000 1.000 0.000 -0.963 0.695 7.613 7.740 31 7.026 -10.015 7.026 8.852 -1.136 0.000 1.000 0.000 -1.136 0.690 7.716 7.876 32 8.675 -8.746 8.675 10.303 -0.800 0.000 1.000 0.000 -0.800 0.828 9.503 9.531 33 9.061 -8.752 9.061 10.668 -0.792 0.000 1.000 0.000 -0.792 0.816 9.876 9.890 34 9.448 -9.164 9.448 11.142 -0.823 0.000 1.000 0.000 -0.823 0.870 10.318 10.324 35 10.388 -8.432 10.388 11.909 -0.717 0.000 1.000 0.000 -0.717 0.804 11.192 11.218 36 10.527 -8.492 10.527 12.061 -0.740 0.000 1.000 0.000 -0.740 0.794 11.321 11.348 E^0_gap 6.216 E^GW_gap 7.917 DeltaE^GW_gap 1.701 k = 0.167 0.167 0.000, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.522 -14.510 -20.522 -17.851 -4.574 0.000 1.000 0.000 -4.574 -1.904 -22.426 -22.430 2 -15.792 -20.964 -15.792 -11.888 -4.944 0.000 1.000 0.000 -4.944 -1.040 -16.832 -16.925 3 -15.768 -21.052 -15.768 -11.847 -4.944 0.000 1.000 0.000 -4.944 -1.024 -16.792 -16.880 4 -15.585 -21.654 -15.585 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.472 5 -15.584 -21.655 -15.584 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.465 -16.472 6 -15.584 -21.655 -15.584 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.465 -16.472 7 -14.026 -15.101 -14.026 -11.248 -4.851 0.000 1.000 0.000 -4.851 -2.072 -16.099 -16.113 8 -13.389 -16.272 -13.389 -10.399 -4.943 0.000 1.000 0.000 -4.943 -1.953 -15.343 -15.262 9 -13.325 -16.419 -13.325 -10.308 -4.949 0.000 1.000 0.000 -4.949 -1.932 -15.257 -15.169 10 -7.216 -12.827 -7.216 -4.853 -3.473 0.000 1.000 0.000 -3.473 -1.111 -8.327 -8.341 11 -7.204 -12.848 -7.204 -4.837 -3.476 0.000 1.000 0.000 -3.476 -1.109 -8.313 -8.321 12 -7.201 -12.858 -7.201 -4.832 -3.476 0.000 1.000 0.000 -3.476 -1.107 -8.308 -8.317 13 -6.317 -13.013 -6.317 -3.880 -3.469 0.000 1.000 0.000 -3.469 -1.032 -7.349 -7.347 14 -3.551 -12.656 -3.551 -1.190 -3.488 0.000 1.000 0.000 -3.488 -1.126 -4.678 -4.701 15 -3.247 -12.874 -3.247 -0.848 -3.501 0.000 1.000 0.000 -3.501 -1.102 -4.349 -4.371 16 -2.861 -12.756 -2.861 -0.489 -3.406 0.000 1.000 0.000 -3.406 -1.034 -3.895 -3.922 17 -1.748 -13.470 -1.748 0.734 -3.630 0.000 1.000 0.000 -3.630 -1.148 -2.895 -2.908 18 -1.646 -13.629 -1.646 0.864 -3.664 0.000 1.000 0.000 -3.664 -1.153 -2.800 -2.805 19 -1.584 -13.755 -1.584 0.951 -3.681 0.000 1.000 0.000 -3.681 -1.145 -2.730 -2.734 20 -1.559 -13.888 -1.559 1.003 -3.692 0.000 1.000 0.000 -3.692 -1.130 -2.689 -2.691 21 -1.505 -13.910 -1.505 1.064 -3.649 0.000 1.000 0.000 -3.649 -1.081 -2.586 -2.596 22 -1.468 -14.011 -1.468 1.117 -3.710 0.000 1.000 0.000 -3.710 -1.125 -2.593 -2.596 23 4.748 -6.873 4.748 5.969 -0.645 0.000 1.000 0.000 -0.645 0.576 5.324 5.314 24 5.588 -7.226 5.588 6.891 -0.685 0.000 1.000 0.000 -0.685 0.618 6.206 5.997 25 5.598 -7.646 5.598 6.982 -0.769 0.000 1.000 0.000 -0.769 0.615 6.213 6.113 26 5.976 -10.368 5.976 7.889 -1.276 0.000 1.000 0.000 -1.276 0.637 6.613 6.636 27 6.012 -11.170 6.012 8.079 -1.441 0.000 1.000 0.000 -1.441 0.626 6.638 6.697 28 6.175 -9.772 6.175 7.974 -1.126 0.000 1.000 0.000 -1.126 0.674 6.849 6.877 29 6.429 -7.907 6.429 7.867 -0.735 0.000 1.000 0.000 -0.735 0.703 7.132 7.139 30 6.918 -9.104 6.918 8.576 -0.963 0.000 1.000 0.000 -0.963 0.695 7.613 7.740 31 7.026 -10.015 7.026 8.852 -1.136 0.000 1.000 0.000 -1.136 0.690 7.716 7.876 32 8.675 -8.746 8.675 10.303 -0.800 0.000 1.000 0.000 -0.800 0.828 9.503 9.531 33 9.061 -8.752 9.061 10.668 -0.792 0.000 1.000 0.000 -0.792 0.816 9.876 9.890 34 9.448 -9.164 9.448 11.142 -0.823 0.000 1.000 0.000 -0.823 0.870 10.318 10.324 35 10.388 -8.432 10.388 11.909 -0.717 0.000 1.000 0.000 -0.717 0.804 11.192 11.218 36 10.527 -8.492 10.527 12.061 -0.740 0.000 1.000 0.000 -0.740 0.794 11.321 11.348 E^0_gap 6.216 E^GW_gap 7.917 DeltaE^GW_gap 1.701 k = 0.333 0.167 0.000, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.521 -14.512 -20.521 -17.850 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.424 -22.429 2 -15.788 -20.978 -15.788 -11.881 -4.944 0.000 1.000 0.000 -4.944 -1.038 -16.825 -16.918 3 -15.724 -21.221 -15.724 -11.771 -4.945 0.000 1.000 0.000 -4.945 -0.992 -16.716 -16.798 4 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.472 5 -15.585 -21.653 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.471 6 -15.584 -21.655 -15.584 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.465 -16.471 7 -13.935 -15.236 -13.935 -11.133 -4.864 0.000 1.000 0.000 -4.864 -2.062 -15.997 -16.001 8 -13.544 -15.912 -13.544 -10.621 -4.928 0.000 1.000 0.000 -4.928 -2.005 -15.549 -15.489 9 -13.338 -16.390 -13.338 -10.326 -4.948 0.000 1.000 0.000 -4.948 -1.936 -15.274 -15.187 10 -7.215 -12.833 -7.215 -4.851 -3.473 0.000 1.000 0.000 -3.473 -1.109 -8.324 -8.335 11 -7.199 -12.865 -7.199 -4.829 -3.476 0.000 1.000 0.000 -3.476 -1.106 -8.305 -8.315 12 -7.196 -12.865 -7.196 -4.826 -3.477 0.000 1.000 0.000 -3.477 -1.107 -8.303 -8.310 13 -6.697 -12.903 -6.697 -4.279 -3.497 0.000 1.000 0.000 -3.497 -1.079 -7.776 -7.773 14 -3.508 -12.695 -3.508 -1.138 -3.489 0.000 1.000 0.000 -3.489 -1.120 -4.628 -4.653 15 -3.098 -12.952 -3.098 -0.685 -3.494 0.000 1.000 0.000 -3.494 -1.081 -4.179 -4.203 16 -2.297 -12.748 -2.297 0.057 -3.458 0.000 1.000 0.000 -3.458 -1.104 -3.401 -3.435 17 -1.831 -13.325 -1.831 0.624 -3.598 0.000 1.000 0.000 -3.598 -1.142 -2.973 -2.993 18 -1.693 -13.558 -1.693 0.805 -3.649 0.000 1.000 0.000 -3.649 -1.151 -2.844 -2.854 19 -1.617 -13.754 -1.617 0.920 -3.673 0.000 1.000 0.000 -3.673 -1.137 -2.753 -2.762 20 -1.597 -13.784 -1.597 0.945 -3.676 0.000 1.000 0.000 -3.676 -1.134 -2.731 -2.738 21 -1.474 -13.886 -1.474 1.086 -3.691 0.000 1.000 0.000 -3.691 -1.130 -2.605 -2.610 22 -1.145 -14.312 -1.145 1.506 -3.568 0.000 1.000 0.000 -3.568 -0.917 -2.062 -2.068 23 4.469 -11.255 4.469 6.565 -1.563 0.000 1.000 0.000 -1.563 0.533 5.002 4.972 24 5.399 -8.271 5.399 6.897 -0.901 0.000 1.000 0.000 -0.901 0.597 5.995 5.842 25 5.682 -9.957 5.682 7.512 -1.212 0.000 1.000 0.000 -1.212 0.618 6.300 6.371 26 6.048 -7.460 6.048 7.394 -0.712 0.000 1.000 0.000 -0.712 0.635 6.682 6.685 27 6.093 -10.995 6.093 8.128 -1.377 0.000 1.000 0.000 -1.377 0.658 6.751 6.707 28 6.176 -7.235 6.176 7.480 -0.667 0.000 1.000 0.000 -0.667 0.636 6.813 6.977 29 6.663 -8.038 6.663 8.118 -0.748 0.000 1.000 0.000 -0.748 0.707 7.370 7.385 30 7.261 -8.736 7.261 8.840 -0.860 0.000 1.000 0.000 -0.860 0.720 7.981 8.024 31 7.322 -8.682 7.322 8.892 -0.854 0.000 1.000 0.000 -0.854 0.717 8.038 8.076 32 8.412 -8.614 8.412 10.022 -0.802 0.000 1.000 0.000 -0.802 0.808 9.220 9.191 33 8.425 -8.058 8.425 9.882 -0.714 0.000 1.000 0.000 -0.714 0.743 9.168 9.255 34 9.285 -8.835 9.285 10.916 -0.793 0.000 1.000 0.000 -0.793 0.838 10.123 10.139 35 9.350 -8.521 9.350 10.898 -0.757 0.000 1.000 0.000 -0.757 0.792 10.141 10.165 36 10.061 -7.866 10.061 11.488 -0.650 0.000 1.000 0.000 -0.650 0.778 10.839 10.857 E^0_gap 5.614 E^GW_gap 7.064 DeltaE^GW_gap 1.450 k = 0.333 0.167 0.000, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.521 -14.512 -20.521 -17.850 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.424 -22.429 2 -15.788 -20.978 -15.788 -11.881 -4.944 0.000 1.000 0.000 -4.944 -1.038 -16.825 -16.918 3 -15.724 -21.221 -15.724 -11.771 -4.945 0.000 1.000 0.000 -4.945 -0.992 -16.716 -16.798 4 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.472 5 -15.585 -21.653 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.471 6 -15.584 -21.655 -15.584 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.465 -16.471 7 -13.935 -15.236 -13.935 -11.133 -4.864 0.000 1.000 0.000 -4.864 -2.062 -15.997 -16.001 8 -13.544 -15.912 -13.544 -10.621 -4.928 0.000 1.000 0.000 -4.928 -2.005 -15.549 -15.489 9 -13.338 -16.390 -13.338 -10.326 -4.948 0.000 1.000 0.000 -4.948 -1.936 -15.274 -15.187 10 -7.215 -12.833 -7.215 -4.851 -3.473 0.000 1.000 0.000 -3.473 -1.109 -8.324 -8.335 11 -7.199 -12.865 -7.199 -4.829 -3.476 0.000 1.000 0.000 -3.476 -1.106 -8.305 -8.315 12 -7.196 -12.865 -7.196 -4.826 -3.477 0.000 1.000 0.000 -3.477 -1.107 -8.303 -8.310 13 -6.697 -12.903 -6.697 -4.279 -3.497 0.000 1.000 0.000 -3.497 -1.079 -7.776 -7.773 14 -3.508 -12.695 -3.508 -1.138 -3.489 0.000 1.000 0.000 -3.489 -1.120 -4.628 -4.653 15 -3.098 -12.952 -3.098 -0.685 -3.494 0.000 1.000 0.000 -3.494 -1.081 -4.179 -4.203 16 -2.297 -12.748 -2.297 0.057 -3.458 0.000 1.000 0.000 -3.458 -1.104 -3.401 -3.435 17 -1.831 -13.325 -1.831 0.624 -3.598 0.000 1.000 0.000 -3.598 -1.142 -2.973 -2.993 18 -1.693 -13.558 -1.693 0.805 -3.649 0.000 1.000 0.000 -3.649 -1.151 -2.844 -2.854 19 -1.617 -13.754 -1.617 0.920 -3.673 0.000 1.000 0.000 -3.673 -1.137 -2.753 -2.762 20 -1.597 -13.784 -1.597 0.945 -3.676 0.000 1.000 0.000 -3.676 -1.134 -2.731 -2.738 21 -1.474 -13.886 -1.474 1.086 -3.691 0.000 1.000 0.000 -3.691 -1.130 -2.605 -2.610 22 -1.145 -14.312 -1.145 1.506 -3.568 0.000 1.000 0.000 -3.568 -0.917 -2.062 -2.068 23 4.469 -11.255 4.469 6.565 -1.563 0.000 1.000 0.000 -1.563 0.533 5.002 4.972 24 5.399 -8.271 5.399 6.897 -0.901 0.000 1.000 0.000 -0.901 0.597 5.995 5.842 25 5.682 -9.957 5.682 7.512 -1.212 0.000 1.000 0.000 -1.212 0.618 6.300 6.371 26 6.048 -7.460 6.048 7.394 -0.712 0.000 1.000 0.000 -0.712 0.635 6.682 6.685 27 6.093 -10.995 6.093 8.128 -1.377 0.000 1.000 0.000 -1.377 0.658 6.751 6.707 28 6.176 -7.235 6.176 7.480 -0.667 0.000 1.000 0.000 -0.667 0.636 6.813 6.977 29 6.663 -8.038 6.663 8.118 -0.748 0.000 1.000 0.000 -0.748 0.707 7.370 7.385 30 7.261 -8.736 7.261 8.840 -0.860 0.000 1.000 0.000 -0.860 0.720 7.981 8.024 31 7.322 -8.682 7.322 8.892 -0.854 0.000 1.000 0.000 -0.854 0.717 8.038 8.076 32 8.412 -8.614 8.412 10.022 -0.802 0.000 1.000 0.000 -0.802 0.808 9.220 9.191 33 8.425 -8.058 8.425 9.882 -0.714 0.000 1.000 0.000 -0.714 0.743 9.168 9.255 34 9.285 -8.835 9.285 10.916 -0.793 0.000 1.000 0.000 -0.793 0.838 10.123 10.139 35 9.350 -8.521 9.350 10.898 -0.757 0.000 1.000 0.000 -0.757 0.792 10.141 10.165 36 10.061 -7.866 10.061 11.488 -0.650 0.000 1.000 0.000 -0.650 0.778 10.839 10.857 E^0_gap 5.614 E^GW_gap 7.064 DeltaE^GW_gap 1.450 k = 0.500 0.167 0.000, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.521 -14.513 -20.521 -17.850 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.424 -22.429 2 -15.787 -20.979 -15.787 -11.880 -4.944 0.000 1.000 0.000 -4.944 -1.037 -16.824 -16.916 3 -15.700 -21.315 -15.700 -11.729 -4.945 0.000 1.000 0.000 -4.945 -0.974 -16.674 -16.753 4 -15.585 -21.651 -15.585 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.472 5 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.471 6 -15.584 -21.655 -15.584 -11.543 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.464 -16.471 7 -13.825 -15.529 -13.825 -10.968 -4.871 0.000 1.000 0.000 -4.871 -2.014 -15.839 -15.780 8 -13.693 -15.487 -13.693 -10.849 -4.919 0.000 1.000 0.000 -4.919 -2.075 -15.768 -15.776 9 -13.339 -16.388 -13.339 -10.328 -4.948 0.000 1.000 0.000 -4.948 -1.937 -15.276 -15.188 10 -7.209 -12.852 -7.209 -4.841 -3.473 0.000 1.000 0.000 -3.473 -1.105 -8.314 -8.326 11 -7.204 -12.852 -7.204 -4.836 -3.475 0.000 1.000 0.000 -3.475 -1.107 -8.311 -8.321 12 -7.191 -12.874 -7.191 -4.820 -3.478 0.000 1.000 0.000 -3.478 -1.106 -8.297 -8.306 13 -6.845 -12.876 -6.845 -4.432 -3.507 0.000 1.000 0.000 -3.507 -1.094 -7.939 -7.935 14 -3.485 -12.715 -3.485 -1.111 -3.490 0.000 1.000 0.000 -3.490 -1.117 -4.601 -4.627 15 -3.063 -12.975 -3.063 -0.646 -3.492 0.000 1.000 0.000 -3.492 -1.075 -4.138 -4.162 16 -2.199 -12.717 -2.199 0.144 -3.492 0.000 1.000 0.000 -3.492 -1.149 -3.348 -3.385 17 -1.827 -13.307 -1.827 0.626 -3.600 0.000 1.000 0.000 -3.600 -1.147 -2.974 -2.998 18 -1.718 -13.536 -1.718 0.777 -3.643 0.000 1.000 0.000 -3.643 -1.149 -2.866 -2.880 19 -1.644 -13.674 -1.644 0.876 -3.662 0.000 1.000 0.000 -3.662 -1.142 -2.786 -2.796 20 -1.609 -13.809 -1.609 0.938 -3.675 0.000 1.000 0.000 -3.675 -1.128 -2.737 -2.742 21 -1.483 -13.803 -1.483 1.061 -3.684 0.000 1.000 0.000 -3.684 -1.140 -2.623 -2.634 22 -0.678 -14.747 -0.678 2.054 -3.547 0.000 1.000 0.000 -3.547 -0.815 -1.493 -1.492 23 3.722 -11.062 3.722 5.794 -1.584 0.000 1.000 0.000 -1.584 0.489 4.211 4.224 24 5.540 -11.458 5.540 7.667 -1.515 0.000 1.000 0.000 -1.515 0.612 6.152 6.151 25 5.832 -7.271 5.832 7.128 -0.686 0.000 1.000 0.000 -0.686 0.611 6.443 6.471 26 6.046 -11.343 6.046 8.147 -1.450 0.000 1.000 0.000 -1.450 0.651 6.697 6.700 27 6.303 -7.535 6.303 7.665 -0.711 0.000 1.000 0.000 -0.711 0.651 6.954 6.977 28 6.518 -7.028 6.518 7.783 -0.616 0.000 1.000 0.000 -0.616 0.648 7.166 7.178 29 6.813 -7.992 6.813 8.246 -0.731 0.000 1.000 0.000 -0.731 0.703 7.516 7.518 30 7.378 -8.611 7.378 8.952 -0.820 0.000 1.000 0.000 -0.820 0.754 8.132 8.147 31 7.640 -8.343 7.640 9.148 -0.797 0.000 1.000 0.000 -0.797 0.711 8.351 8.380 32 7.787 -8.036 7.787 9.209 -0.702 0.000 1.000 0.000 -0.702 0.720 8.507 8.518 33 8.622 -8.146 8.622 10.128 -0.730 0.000 1.000 0.000 -0.730 0.776 9.398 9.422 34 8.695 -8.935 8.695 10.351 -0.835 0.000 1.000 0.000 -0.835 0.822 9.517 9.541 35 8.848 -8.499 8.848 10.412 -0.777 0.000 1.000 0.000 -0.777 0.787 9.635 9.659 36 9.642 -7.585 9.642 11.017 -0.621 0.000 1.000 0.000 -0.621 0.753 10.395 10.417 E^0_gap 4.400 E^GW_gap 5.704 DeltaE^GW_gap 1.304 k = 0.500 0.167 0.000, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.521 -14.513 -20.521 -17.850 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.424 -22.429 2 -15.787 -20.979 -15.787 -11.880 -4.944 0.000 1.000 0.000 -4.944 -1.037 -16.824 -16.916 3 -15.700 -21.315 -15.700 -11.729 -4.945 0.000 1.000 0.000 -4.945 -0.974 -16.674 -16.753 4 -15.585 -21.651 -15.585 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.472 5 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.471 6 -15.584 -21.655 -15.584 -11.543 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.464 -16.471 7 -13.825 -15.529 -13.825 -10.968 -4.871 0.000 1.000 0.000 -4.871 -2.014 -15.839 -15.780 8 -13.693 -15.487 -13.693 -10.849 -4.919 0.000 1.000 0.000 -4.919 -2.075 -15.768 -15.776 9 -13.339 -16.388 -13.339 -10.328 -4.948 0.000 1.000 0.000 -4.948 -1.937 -15.276 -15.188 10 -7.209 -12.852 -7.209 -4.841 -3.473 0.000 1.000 0.000 -3.473 -1.105 -8.314 -8.326 11 -7.204 -12.852 -7.204 -4.836 -3.475 0.000 1.000 0.000 -3.475 -1.107 -8.311 -8.321 12 -7.191 -12.874 -7.191 -4.820 -3.478 0.000 1.000 0.000 -3.478 -1.106 -8.297 -8.306 13 -6.845 -12.876 -6.845 -4.432 -3.507 0.000 1.000 0.000 -3.507 -1.094 -7.939 -7.935 14 -3.485 -12.715 -3.485 -1.111 -3.490 0.000 1.000 0.000 -3.490 -1.117 -4.601 -4.627 15 -3.063 -12.975 -3.063 -0.646 -3.492 0.000 1.000 0.000 -3.492 -1.075 -4.138 -4.162 16 -2.199 -12.717 -2.199 0.144 -3.492 0.000 1.000 0.000 -3.492 -1.149 -3.348 -3.385 17 -1.827 -13.307 -1.827 0.626 -3.600 0.000 1.000 0.000 -3.600 -1.147 -2.974 -2.998 18 -1.718 -13.536 -1.718 0.777 -3.643 0.000 1.000 0.000 -3.643 -1.149 -2.866 -2.880 19 -1.644 -13.674 -1.644 0.876 -3.662 0.000 1.000 0.000 -3.662 -1.142 -2.786 -2.796 20 -1.609 -13.809 -1.609 0.938 -3.675 0.000 1.000 0.000 -3.675 -1.128 -2.737 -2.742 21 -1.483 -13.803 -1.483 1.061 -3.684 0.000 1.000 0.000 -3.684 -1.140 -2.623 -2.634 22 -0.678 -14.747 -0.678 2.054 -3.547 0.000 1.000 0.000 -3.547 -0.815 -1.493 -1.492 23 3.722 -11.062 3.722 5.794 -1.584 0.000 1.000 0.000 -1.584 0.489 4.211 4.224 24 5.540 -11.458 5.540 7.667 -1.515 0.000 1.000 0.000 -1.515 0.612 6.152 6.151 25 5.832 -7.271 5.832 7.128 -0.686 0.000 1.000 0.000 -0.686 0.611 6.443 6.471 26 6.046 -11.343 6.046 8.147 -1.450 0.000 1.000 0.000 -1.450 0.651 6.697 6.700 27 6.303 -7.535 6.303 7.665 -0.711 0.000 1.000 0.000 -0.711 0.651 6.954 6.977 28 6.518 -7.028 6.518 7.783 -0.616 0.000 1.000 0.000 -0.616 0.648 7.166 7.178 29 6.813 -7.992 6.813 8.246 -0.731 0.000 1.000 0.000 -0.731 0.703 7.516 7.518 30 7.378 -8.611 7.378 8.952 -0.820 0.000 1.000 0.000 -0.820 0.754 8.132 8.147 31 7.640 -8.343 7.640 9.148 -0.797 0.000 1.000 0.000 -0.797 0.711 8.351 8.380 32 7.787 -8.036 7.787 9.209 -0.702 0.000 1.000 0.000 -0.702 0.720 8.507 8.518 33 8.622 -8.146 8.622 10.128 -0.730 0.000 1.000 0.000 -0.730 0.776 9.398 9.422 34 8.695 -8.935 8.695 10.351 -0.835 0.000 1.000 0.000 -0.835 0.822 9.517 9.541 35 8.848 -8.499 8.848 10.412 -0.777 0.000 1.000 0.000 -0.777 0.787 9.635 9.659 36 9.642 -7.585 9.642 11.017 -0.621 0.000 1.000 0.000 -0.621 0.753 10.395 10.417 E^0_gap 4.400 E^GW_gap 5.704 DeltaE^GW_gap 1.304 k = -0.333 0.167 0.000, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.521 -14.512 -20.521 -17.850 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.424 -22.429 2 -15.788 -20.978 -15.788 -11.881 -4.944 0.000 1.000 0.000 -4.944 -1.038 -16.825 -16.918 3 -15.724 -21.221 -15.724 -11.771 -4.945 0.000 1.000 0.000 -4.945 -0.992 -16.716 -16.798 4 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.472 5 -15.585 -21.653 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.471 6 -15.584 -21.655 -15.584 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.465 -16.471 7 -13.935 -15.236 -13.935 -11.133 -4.864 0.000 1.000 0.000 -4.864 -2.062 -15.997 -16.001 8 -13.544 -15.912 -13.544 -10.621 -4.928 0.000 1.000 0.000 -4.928 -2.005 -15.549 -15.489 9 -13.338 -16.390 -13.338 -10.326 -4.948 0.000 1.000 0.000 -4.948 -1.936 -15.274 -15.187 10 -7.215 -12.833 -7.215 -4.851 -3.473 0.000 1.000 0.000 -3.473 -1.109 -8.324 -8.335 11 -7.199 -12.865 -7.199 -4.829 -3.476 0.000 1.000 0.000 -3.476 -1.106 -8.305 -8.315 12 -7.196 -12.865 -7.196 -4.826 -3.477 0.000 1.000 0.000 -3.477 -1.107 -8.303 -8.310 13 -6.697 -12.903 -6.697 -4.279 -3.497 0.000 1.000 0.000 -3.497 -1.079 -7.776 -7.773 14 -3.508 -12.695 -3.508 -1.138 -3.489 0.000 1.000 0.000 -3.489 -1.120 -4.628 -4.653 15 -3.098 -12.952 -3.098 -0.685 -3.494 0.000 1.000 0.000 -3.494 -1.081 -4.179 -4.203 16 -2.297 -12.748 -2.297 0.057 -3.458 0.000 1.000 0.000 -3.458 -1.104 -3.401 -3.435 17 -1.831 -13.325 -1.831 0.624 -3.598 0.000 1.000 0.000 -3.598 -1.142 -2.973 -2.993 18 -1.693 -13.558 -1.693 0.805 -3.649 0.000 1.000 0.000 -3.649 -1.151 -2.844 -2.854 19 -1.617 -13.754 -1.617 0.920 -3.673 0.000 1.000 0.000 -3.673 -1.137 -2.753 -2.762 20 -1.597 -13.784 -1.597 0.945 -3.676 0.000 1.000 0.000 -3.676 -1.134 -2.731 -2.738 21 -1.474 -13.886 -1.474 1.086 -3.691 0.000 1.000 0.000 -3.691 -1.130 -2.605 -2.610 22 -1.145 -14.312 -1.145 1.506 -3.568 0.000 1.000 0.000 -3.568 -0.917 -2.062 -2.068 23 4.469 -11.255 4.469 6.565 -1.563 0.000 1.000 0.000 -1.563 0.533 5.002 4.972 24 5.399 -8.271 5.399 6.897 -0.901 0.000 1.000 0.000 -0.901 0.597 5.995 5.842 25 5.682 -9.957 5.682 7.512 -1.212 0.000 1.000 0.000 -1.212 0.618 6.300 6.371 26 6.048 -7.460 6.048 7.394 -0.712 0.000 1.000 0.000 -0.712 0.635 6.682 6.685 27 6.093 -10.995 6.093 8.128 -1.377 0.000 1.000 0.000 -1.377 0.658 6.751 6.707 28 6.176 -7.235 6.176 7.480 -0.667 0.000 1.000 0.000 -0.667 0.636 6.813 6.977 29 6.663 -8.038 6.663 8.118 -0.748 0.000 1.000 0.000 -0.748 0.707 7.370 7.385 30 7.261 -8.736 7.261 8.840 -0.860 0.000 1.000 0.000 -0.860 0.720 7.981 8.024 31 7.322 -8.682 7.322 8.892 -0.854 0.000 1.000 0.000 -0.854 0.717 8.038 8.076 32 8.412 -8.614 8.412 10.022 -0.802 0.000 1.000 0.000 -0.802 0.808 9.220 9.191 33 8.425 -8.058 8.425 9.882 -0.714 0.000 1.000 0.000 -0.714 0.743 9.168 9.255 34 9.285 -8.835 9.285 10.916 -0.793 0.000 1.000 0.000 -0.793 0.838 10.123 10.139 35 9.350 -8.521 9.350 10.898 -0.757 0.000 1.000 0.000 -0.757 0.792 10.141 10.165 36 10.061 -7.866 10.061 11.488 -0.650 0.000 1.000 0.000 -0.650 0.778 10.839 10.857 E^0_gap 5.614 E^GW_gap 7.064 DeltaE^GW_gap 1.450 k = -0.333 0.167 0.000, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.521 -14.512 -20.521 -17.850 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.424 -22.429 2 -15.788 -20.978 -15.788 -11.881 -4.944 0.000 1.000 0.000 -4.944 -1.038 -16.825 -16.918 3 -15.724 -21.221 -15.724 -11.771 -4.945 0.000 1.000 0.000 -4.945 -0.992 -16.716 -16.798 4 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.472 5 -15.585 -21.653 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.471 6 -15.584 -21.655 -15.584 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.465 -16.471 7 -13.935 -15.236 -13.935 -11.133 -4.864 0.000 1.000 0.000 -4.864 -2.062 -15.997 -16.001 8 -13.544 -15.912 -13.544 -10.621 -4.928 0.000 1.000 0.000 -4.928 -2.005 -15.549 -15.489 9 -13.338 -16.390 -13.338 -10.326 -4.948 0.000 1.000 0.000 -4.948 -1.936 -15.274 -15.187 10 -7.215 -12.833 -7.215 -4.851 -3.473 0.000 1.000 0.000 -3.473 -1.109 -8.324 -8.335 11 -7.199 -12.865 -7.199 -4.829 -3.476 0.000 1.000 0.000 -3.476 -1.106 -8.305 -8.315 12 -7.196 -12.865 -7.196 -4.826 -3.477 0.000 1.000 0.000 -3.477 -1.107 -8.303 -8.310 13 -6.697 -12.903 -6.697 -4.279 -3.497 0.000 1.000 0.000 -3.497 -1.079 -7.776 -7.773 14 -3.508 -12.695 -3.508 -1.138 -3.489 0.000 1.000 0.000 -3.489 -1.120 -4.628 -4.653 15 -3.098 -12.952 -3.098 -0.685 -3.494 0.000 1.000 0.000 -3.494 -1.081 -4.179 -4.203 16 -2.297 -12.748 -2.297 0.057 -3.458 0.000 1.000 0.000 -3.458 -1.104 -3.401 -3.435 17 -1.831 -13.325 -1.831 0.624 -3.598 0.000 1.000 0.000 -3.598 -1.142 -2.973 -2.993 18 -1.693 -13.558 -1.693 0.805 -3.649 0.000 1.000 0.000 -3.649 -1.151 -2.844 -2.854 19 -1.617 -13.754 -1.617 0.920 -3.673 0.000 1.000 0.000 -3.673 -1.137 -2.753 -2.762 20 -1.597 -13.784 -1.597 0.945 -3.676 0.000 1.000 0.000 -3.676 -1.134 -2.731 -2.738 21 -1.474 -13.886 -1.474 1.086 -3.691 0.000 1.000 0.000 -3.691 -1.130 -2.605 -2.610 22 -1.145 -14.312 -1.145 1.506 -3.568 0.000 1.000 0.000 -3.568 -0.917 -2.062 -2.068 23 4.469 -11.255 4.469 6.565 -1.563 0.000 1.000 0.000 -1.563 0.533 5.002 4.972 24 5.399 -8.271 5.399 6.897 -0.901 0.000 1.000 0.000 -0.901 0.597 5.995 5.842 25 5.682 -9.957 5.682 7.512 -1.212 0.000 1.000 0.000 -1.212 0.618 6.300 6.371 26 6.048 -7.460 6.048 7.394 -0.712 0.000 1.000 0.000 -0.712 0.635 6.682 6.685 27 6.093 -10.995 6.093 8.128 -1.377 0.000 1.000 0.000 -1.377 0.658 6.751 6.707 28 6.176 -7.235 6.176 7.480 -0.667 0.000 1.000 0.000 -0.667 0.636 6.813 6.977 29 6.663 -8.038 6.663 8.118 -0.748 0.000 1.000 0.000 -0.748 0.707 7.370 7.385 30 7.261 -8.736 7.261 8.840 -0.860 0.000 1.000 0.000 -0.860 0.720 7.981 8.024 31 7.322 -8.682 7.322 8.892 -0.854 0.000 1.000 0.000 -0.854 0.717 8.038 8.076 32 8.412 -8.614 8.412 10.022 -0.802 0.000 1.000 0.000 -0.802 0.808 9.220 9.191 33 8.425 -8.058 8.425 9.882 -0.714 0.000 1.000 0.000 -0.714 0.743 9.168 9.255 34 9.285 -8.835 9.285 10.916 -0.793 0.000 1.000 0.000 -0.793 0.838 10.123 10.139 35 9.350 -8.521 9.350 10.898 -0.757 0.000 1.000 0.000 -0.757 0.792 10.141 10.165 36 10.061 -7.866 10.061 11.488 -0.650 0.000 1.000 0.000 -0.650 0.778 10.839 10.857 E^0_gap 5.614 E^GW_gap 7.064 DeltaE^GW_gap 1.450 k = -0.167 0.167 0.000, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.522 -14.510 -20.522 -17.851 -4.574 0.000 1.000 0.000 -4.574 -1.904 -22.426 -22.430 2 -15.792 -20.964 -15.792 -11.888 -4.944 0.000 1.000 0.000 -4.944 -1.040 -16.832 -16.925 3 -15.768 -21.052 -15.768 -11.847 -4.944 0.000 1.000 0.000 -4.944 -1.024 -16.792 -16.880 4 -15.585 -21.654 -15.585 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.472 5 -15.584 -21.655 -15.584 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.465 -16.472 6 -15.584 -21.655 -15.584 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.465 -16.472 7 -14.026 -15.101 -14.026 -11.248 -4.851 0.000 1.000 0.000 -4.851 -2.072 -16.099 -16.113 8 -13.389 -16.272 -13.389 -10.399 -4.943 0.000 1.000 0.000 -4.943 -1.953 -15.343 -15.262 9 -13.325 -16.419 -13.325 -10.308 -4.949 0.000 1.000 0.000 -4.949 -1.932 -15.257 -15.169 10 -7.216 -12.827 -7.216 -4.853 -3.473 0.000 1.000 0.000 -3.473 -1.111 -8.327 -8.341 11 -7.204 -12.848 -7.204 -4.837 -3.476 0.000 1.000 0.000 -3.476 -1.109 -8.313 -8.321 12 -7.201 -12.858 -7.201 -4.832 -3.476 0.000 1.000 0.000 -3.476 -1.107 -8.308 -8.317 13 -6.317 -13.013 -6.317 -3.880 -3.469 0.000 1.000 0.000 -3.469 -1.032 -7.349 -7.347 14 -3.551 -12.656 -3.551 -1.190 -3.488 0.000 1.000 0.000 -3.488 -1.126 -4.678 -4.701 15 -3.247 -12.874 -3.247 -0.848 -3.501 0.000 1.000 0.000 -3.501 -1.102 -4.349 -4.371 16 -2.861 -12.756 -2.861 -0.489 -3.406 0.000 1.000 0.000 -3.406 -1.034 -3.895 -3.922 17 -1.748 -13.470 -1.748 0.734 -3.630 0.000 1.000 0.000 -3.630 -1.148 -2.895 -2.908 18 -1.646 -13.629 -1.646 0.864 -3.664 0.000 1.000 0.000 -3.664 -1.153 -2.800 -2.805 19 -1.584 -13.755 -1.584 0.951 -3.681 0.000 1.000 0.000 -3.681 -1.145 -2.730 -2.734 20 -1.559 -13.888 -1.559 1.003 -3.692 0.000 1.000 0.000 -3.692 -1.130 -2.689 -2.691 21 -1.505 -13.910 -1.505 1.064 -3.649 0.000 1.000 0.000 -3.649 -1.081 -2.586 -2.596 22 -1.468 -14.011 -1.468 1.117 -3.710 0.000 1.000 0.000 -3.710 -1.125 -2.593 -2.596 23 4.748 -6.873 4.748 5.969 -0.645 0.000 1.000 0.000 -0.645 0.576 5.324 5.314 24 5.588 -7.226 5.588 6.891 -0.685 0.000 1.000 0.000 -0.685 0.618 6.206 5.997 25 5.598 -7.646 5.598 6.982 -0.769 0.000 1.000 0.000 -0.769 0.615 6.213 6.113 26 5.976 -10.368 5.976 7.889 -1.276 0.000 1.000 0.000 -1.276 0.637 6.613 6.636 27 6.012 -11.170 6.012 8.079 -1.441 0.000 1.000 0.000 -1.441 0.626 6.638 6.697 28 6.175 -9.772 6.175 7.974 -1.126 0.000 1.000 0.000 -1.126 0.674 6.849 6.877 29 6.429 -7.907 6.429 7.867 -0.735 0.000 1.000 0.000 -0.735 0.703 7.132 7.139 30 6.918 -9.104 6.918 8.576 -0.963 0.000 1.000 0.000 -0.963 0.695 7.613 7.740 31 7.026 -10.015 7.026 8.852 -1.136 0.000 1.000 0.000 -1.136 0.690 7.716 7.876 32 8.675 -8.746 8.675 10.303 -0.800 0.000 1.000 0.000 -0.800 0.828 9.503 9.531 33 9.061 -8.752 9.061 10.668 -0.792 0.000 1.000 0.000 -0.792 0.816 9.876 9.890 34 9.448 -9.164 9.448 11.142 -0.823 0.000 1.000 0.000 -0.823 0.870 10.318 10.324 35 10.388 -8.432 10.388 11.909 -0.717 0.000 1.000 0.000 -0.717 0.804 11.192 11.218 36 10.527 -8.492 10.527 12.061 -0.740 0.000 1.000 0.000 -0.740 0.794 11.321 11.348 E^0_gap 6.216 E^GW_gap 7.917 DeltaE^GW_gap 1.701 k = -0.167 0.167 0.000, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.522 -14.510 -20.522 -17.851 -4.574 0.000 1.000 0.000 -4.574 -1.904 -22.426 -22.430 2 -15.792 -20.964 -15.792 -11.888 -4.944 0.000 1.000 0.000 -4.944 -1.040 -16.832 -16.925 3 -15.768 -21.052 -15.768 -11.847 -4.944 0.000 1.000 0.000 -4.944 -1.024 -16.792 -16.880 4 -15.585 -21.654 -15.585 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.472 5 -15.584 -21.655 -15.584 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.465 -16.472 6 -15.584 -21.655 -15.584 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.465 -16.472 7 -14.026 -15.101 -14.026 -11.248 -4.851 0.000 1.000 0.000 -4.851 -2.072 -16.099 -16.113 8 -13.389 -16.272 -13.389 -10.399 -4.943 0.000 1.000 0.000 -4.943 -1.953 -15.343 -15.262 9 -13.325 -16.419 -13.325 -10.308 -4.949 0.000 1.000 0.000 -4.949 -1.932 -15.257 -15.169 10 -7.216 -12.827 -7.216 -4.853 -3.473 0.000 1.000 0.000 -3.473 -1.111 -8.327 -8.341 11 -7.204 -12.848 -7.204 -4.837 -3.476 0.000 1.000 0.000 -3.476 -1.109 -8.313 -8.321 12 -7.201 -12.858 -7.201 -4.832 -3.476 0.000 1.000 0.000 -3.476 -1.107 -8.308 -8.317 13 -6.317 -13.013 -6.317 -3.880 -3.469 0.000 1.000 0.000 -3.469 -1.032 -7.349 -7.347 14 -3.551 -12.656 -3.551 -1.190 -3.488 0.000 1.000 0.000 -3.488 -1.126 -4.678 -4.701 15 -3.247 -12.874 -3.247 -0.848 -3.501 0.000 1.000 0.000 -3.501 -1.102 -4.349 -4.371 16 -2.861 -12.756 -2.861 -0.489 -3.406 0.000 1.000 0.000 -3.406 -1.034 -3.895 -3.922 17 -1.748 -13.470 -1.748 0.734 -3.630 0.000 1.000 0.000 -3.630 -1.148 -2.895 -2.908 18 -1.646 -13.629 -1.646 0.864 -3.664 0.000 1.000 0.000 -3.664 -1.153 -2.800 -2.805 19 -1.584 -13.755 -1.584 0.951 -3.681 0.000 1.000 0.000 -3.681 -1.145 -2.730 -2.734 20 -1.559 -13.888 -1.559 1.003 -3.692 0.000 1.000 0.000 -3.692 -1.130 -2.689 -2.691 21 -1.505 -13.910 -1.505 1.064 -3.649 0.000 1.000 0.000 -3.649 -1.081 -2.586 -2.596 22 -1.468 -14.011 -1.468 1.117 -3.710 0.000 1.000 0.000 -3.710 -1.125 -2.593 -2.596 23 4.748 -6.873 4.748 5.969 -0.645 0.000 1.000 0.000 -0.645 0.576 5.324 5.314 24 5.588 -7.226 5.588 6.891 -0.685 0.000 1.000 0.000 -0.685 0.618 6.206 5.997 25 5.598 -7.646 5.598 6.982 -0.769 0.000 1.000 0.000 -0.769 0.615 6.213 6.113 26 5.976 -10.368 5.976 7.889 -1.276 0.000 1.000 0.000 -1.276 0.637 6.613 6.636 27 6.012 -11.170 6.012 8.079 -1.441 0.000 1.000 0.000 -1.441 0.626 6.638 6.697 28 6.175 -9.772 6.175 7.974 -1.126 0.000 1.000 0.000 -1.126 0.674 6.849 6.877 29 6.429 -7.907 6.429 7.867 -0.735 0.000 1.000 0.000 -0.735 0.703 7.132 7.139 30 6.918 -9.104 6.918 8.576 -0.963 0.000 1.000 0.000 -0.963 0.695 7.613 7.740 31 7.026 -10.015 7.026 8.852 -1.136 0.000 1.000 0.000 -1.136 0.690 7.716 7.876 32 8.675 -8.746 8.675 10.303 -0.800 0.000 1.000 0.000 -0.800 0.828 9.503 9.531 33 9.061 -8.752 9.061 10.668 -0.792 0.000 1.000 0.000 -0.792 0.816 9.876 9.890 34 9.448 -9.164 9.448 11.142 -0.823 0.000 1.000 0.000 -0.823 0.870 10.318 10.324 35 10.388 -8.432 10.388 11.909 -0.717 0.000 1.000 0.000 -0.717 0.804 11.192 11.218 36 10.527 -8.492 10.527 12.061 -0.740 0.000 1.000 0.000 -0.740 0.794 11.321 11.348 E^0_gap 6.216 E^GW_gap 7.917 DeltaE^GW_gap 1.701 k = 0.333 0.333 0.000, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.520 -14.513 -20.520 -17.849 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.424 -22.428 2 -15.770 -21.033 -15.770 -11.853 -4.944 0.000 1.000 0.000 -4.944 -1.027 -16.797 -16.892 3 -15.691 -21.376 -15.691 -11.709 -4.945 0.000 1.000 0.000 -4.945 -0.963 -16.654 -16.709 4 -15.586 -21.650 -15.586 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.471 5 -15.585 -21.653 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.471 6 -15.585 -21.653 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.468 7 -13.862 -15.308 -13.862 -11.048 -4.879 0.000 1.000 0.000 -4.879 -2.064 -15.926 -15.933 8 -13.592 -15.773 -13.592 -10.694 -4.926 0.000 1.000 0.000 -4.926 -2.029 -15.620 -15.580 9 -13.436 -16.192 -13.436 -10.460 -4.935 0.000 1.000 0.000 -4.935 -1.959 -15.395 -15.314 10 -7.225 -12.814 -7.225 -4.864 -3.470 0.000 1.000 0.000 -3.470 -1.110 -8.334 -8.348 11 -7.210 -12.847 -7.210 -4.843 -3.473 0.000 1.000 0.000 -3.473 -1.107 -8.316 -8.329 12 -7.188 -12.878 -7.188 -4.816 -3.478 0.000 1.000 0.000 -3.478 -1.105 -8.294 -8.301 13 -7.049 -12.769 -7.049 -4.654 -3.515 0.000 1.000 0.000 -3.515 -1.120 -8.169 -8.165 14 -3.450 -12.774 -3.450 -1.065 -3.497 0.000 1.000 0.000 -3.497 -1.112 -4.562 -4.586 15 -2.428 -13.503 -2.428 0.080 -3.558 0.000 1.000 0.000 -3.558 -1.050 -3.478 -3.501 16 -2.299 -12.647 -2.299 0.032 -3.477 0.000 1.000 0.000 -3.477 -1.147 -3.446 -3.483 17 -1.895 -13.207 -1.895 0.541 -3.563 0.000 1.000 0.000 -3.563 -1.128 -3.023 -3.047 18 -1.734 -13.469 -1.734 0.747 -3.632 0.000 1.000 0.000 -3.632 -1.151 -2.885 -2.900 19 -1.693 -13.594 -1.693 0.813 -3.648 0.000 1.000 0.000 -3.648 -1.142 -2.835 -2.849 20 -1.611 -13.887 -1.611 0.952 -3.677 0.000 1.000 0.000 -3.677 -1.113 -2.724 -2.724 21 -1.323 -14.084 -1.323 1.273 -3.726 0.000 1.000 0.000 -3.726 -1.130 -2.453 -2.455 22 -0.773 -14.335 -0.773 1.885 -3.474 0.000 1.000 0.000 -3.474 -0.816 -1.590 -1.600 23 4.237 -11.236 4.237 6.336 -1.573 0.000 1.000 0.000 -1.573 0.526 4.763 4.776 24 4.325 -11.217 4.325 6.416 -1.566 0.000 1.000 0.000 -1.566 0.525 4.850 4.849 25 5.918 -7.273 5.918 7.213 -0.675 0.000 1.000 0.000 -0.675 0.620 6.539 6.562 26 5.926 -11.237 5.926 8.010 -1.437 0.000 1.000 0.000 -1.437 0.647 6.573 6.577 27 6.300 -7.513 6.300 7.652 -0.699 0.000 1.000 0.000 -0.699 0.652 6.952 6.978 28 6.665 -7.298 6.665 7.978 -0.658 0.000 1.000 0.000 -0.658 0.655 7.320 7.328 29 6.926 -8.418 6.926 8.456 -0.805 0.000 1.000 0.000 -0.805 0.725 7.651 7.668 30 7.143 -8.131 7.143 8.598 -0.755 0.000 1.000 0.000 -0.755 0.700 7.843 7.861 31 7.212 -8.420 7.212 8.729 -0.792 0.000 1.000 0.000 -0.792 0.725 7.937 7.951 32 8.141 -7.764 8.141 9.548 -0.700 0.000 1.000 0.000 -0.700 0.706 8.848 8.868 33 8.587 -8.267 8.587 10.119 -0.753 0.000 1.000 0.000 -0.753 0.779 9.366 9.399 34 9.159 -8.464 9.159 10.683 -0.759 0.000 1.000 0.000 -0.759 0.764 9.924 9.945 35 9.717 -8.116 9.717 11.198 -0.692 0.000 1.000 0.000 -0.692 0.790 10.506 10.530 36 9.826 -7.894 9.826 11.264 -0.659 0.000 1.000 0.000 -0.659 0.779 10.605 10.615 E^0_gap 5.010 E^GW_gap 6.352 DeltaE^GW_gap 1.342 k = 0.333 0.333 0.000, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.520 -14.513 -20.520 -17.849 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.424 -22.428 2 -15.770 -21.033 -15.770 -11.853 -4.944 0.000 1.000 0.000 -4.944 -1.027 -16.797 -16.892 3 -15.691 -21.376 -15.691 -11.709 -4.945 0.000 1.000 0.000 -4.945 -0.963 -16.654 -16.709 4 -15.586 -21.650 -15.586 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.471 5 -15.585 -21.653 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.471 6 -15.585 -21.653 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.468 7 -13.862 -15.308 -13.862 -11.048 -4.879 0.000 1.000 0.000 -4.879 -2.064 -15.926 -15.933 8 -13.592 -15.773 -13.592 -10.694 -4.926 0.000 1.000 0.000 -4.926 -2.029 -15.620 -15.580 9 -13.436 -16.192 -13.436 -10.460 -4.935 0.000 1.000 0.000 -4.935 -1.959 -15.395 -15.314 10 -7.225 -12.814 -7.225 -4.864 -3.470 0.000 1.000 0.000 -3.470 -1.110 -8.334 -8.348 11 -7.210 -12.847 -7.210 -4.843 -3.473 0.000 1.000 0.000 -3.473 -1.107 -8.316 -8.329 12 -7.188 -12.878 -7.188 -4.816 -3.478 0.000 1.000 0.000 -3.478 -1.105 -8.294 -8.301 13 -7.049 -12.769 -7.049 -4.654 -3.515 0.000 1.000 0.000 -3.515 -1.120 -8.169 -8.165 14 -3.450 -12.774 -3.450 -1.065 -3.497 0.000 1.000 0.000 -3.497 -1.112 -4.562 -4.586 15 -2.428 -13.503 -2.428 0.080 -3.558 0.000 1.000 0.000 -3.558 -1.050 -3.478 -3.501 16 -2.299 -12.647 -2.299 0.032 -3.477 0.000 1.000 0.000 -3.477 -1.147 -3.446 -3.483 17 -1.895 -13.207 -1.895 0.541 -3.563 0.000 1.000 0.000 -3.563 -1.128 -3.023 -3.047 18 -1.734 -13.469 -1.734 0.747 -3.632 0.000 1.000 0.000 -3.632 -1.151 -2.885 -2.900 19 -1.693 -13.594 -1.693 0.813 -3.648 0.000 1.000 0.000 -3.648 -1.142 -2.835 -2.849 20 -1.611 -13.887 -1.611 0.952 -3.677 0.000 1.000 0.000 -3.677 -1.113 -2.724 -2.724 21 -1.323 -14.084 -1.323 1.273 -3.726 0.000 1.000 0.000 -3.726 -1.130 -2.453 -2.455 22 -0.773 -14.335 -0.773 1.885 -3.474 0.000 1.000 0.000 -3.474 -0.816 -1.590 -1.600 23 4.237 -11.236 4.237 6.336 -1.573 0.000 1.000 0.000 -1.573 0.526 4.763 4.776 24 4.325 -11.217 4.325 6.416 -1.566 0.000 1.000 0.000 -1.566 0.525 4.850 4.849 25 5.918 -7.273 5.918 7.213 -0.675 0.000 1.000 0.000 -0.675 0.620 6.539 6.562 26 5.926 -11.237 5.926 8.010 -1.437 0.000 1.000 0.000 -1.437 0.647 6.573 6.577 27 6.300 -7.513 6.300 7.652 -0.699 0.000 1.000 0.000 -0.699 0.652 6.952 6.978 28 6.665 -7.298 6.665 7.978 -0.658 0.000 1.000 0.000 -0.658 0.655 7.320 7.328 29 6.926 -8.418 6.926 8.456 -0.805 0.000 1.000 0.000 -0.805 0.725 7.651 7.668 30 7.143 -8.131 7.143 8.598 -0.755 0.000 1.000 0.000 -0.755 0.700 7.843 7.861 31 7.212 -8.420 7.212 8.729 -0.792 0.000 1.000 0.000 -0.792 0.725 7.937 7.951 32 8.141 -7.764 8.141 9.548 -0.700 0.000 1.000 0.000 -0.700 0.706 8.848 8.868 33 8.587 -8.267 8.587 10.119 -0.753 0.000 1.000 0.000 -0.753 0.779 9.366 9.399 34 9.159 -8.464 9.159 10.683 -0.759 0.000 1.000 0.000 -0.759 0.764 9.924 9.945 35 9.717 -8.116 9.717 11.198 -0.692 0.000 1.000 0.000 -0.692 0.790 10.506 10.530 36 9.826 -7.894 9.826 11.264 -0.659 0.000 1.000 0.000 -0.659 0.779 10.605 10.615 E^0_gap 5.010 E^GW_gap 6.352 DeltaE^GW_gap 1.342 k = 0.500 0.333 0.000, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.520 -14.514 -20.520 -17.849 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.423 -22.428 2 -15.766 -21.046 -15.766 -11.846 -4.944 0.000 1.000 0.000 -4.944 -1.025 -16.790 -16.886 3 -15.669 -21.478 -15.669 -11.667 -4.946 0.000 1.000 0.000 -4.946 -0.944 -16.613 -16.651 4 -15.586 -21.649 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.468 -16.471 5 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.470 6 -15.585 -21.653 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.468 7 -13.765 -15.517 -13.765 -10.912 -4.891 0.000 1.000 0.000 -4.891 -2.038 -15.803 -15.778 8 -13.694 -15.485 -13.694 -10.850 -4.919 0.000 1.000 0.000 -4.919 -2.075 -15.769 -15.776 9 -13.468 -16.129 -13.468 -10.504 -4.930 0.000 1.000 0.000 -4.930 -1.966 -15.434 -15.354 10 -7.223 -12.824 -7.223 -4.860 -3.471 0.000 1.000 0.000 -3.471 -1.109 -8.332 -8.349 11 -7.221 -12.820 -7.221 -4.860 -3.470 0.000 1.000 0.000 -3.470 -1.109 -8.330 -8.344 12 -7.190 -12.729 -7.190 -4.803 -3.520 0.000 1.000 0.000 -3.520 -1.133 -8.324 -8.316 13 -7.185 -12.885 -7.185 -4.811 -3.478 0.000 1.000 0.000 -3.478 -1.104 -8.289 -8.299 14 -3.419 -12.819 -3.419 -1.025 -3.501 0.000 1.000 0.000 -3.501 -1.107 -4.526 -4.549 15 -2.307 -12.627 -2.307 0.017 -3.489 0.000 1.000 0.000 -3.489 -1.164 -3.472 -3.511 16 -2.247 -13.570 -2.247 0.271 -3.561 0.000 1.000 0.000 -3.561 -1.044 -3.291 -3.325 17 -1.831 -13.312 -1.831 0.624 -3.596 0.000 1.000 0.000 -3.596 -1.141 -2.972 -2.994 18 -1.756 -13.441 -1.756 0.720 -3.626 0.000 1.000 0.000 -3.626 -1.150 -2.906 -2.924 19 -1.730 -13.493 -1.730 0.756 -3.633 0.000 1.000 0.000 -3.633 -1.147 -2.877 -2.894 20 -1.640 -13.973 -1.640 0.942 -3.675 0.000 1.000 0.000 -3.675 -1.094 -2.734 -2.719 21 -1.287 -14.087 -1.287 1.309 -3.729 0.000 1.000 0.000 -3.729 -1.133 -2.420 -2.426 22 -0.335 -14.702 -0.335 2.389 -3.481 0.000 1.000 0.000 -3.481 -0.757 -1.092 -1.095 23 3.489 -10.772 3.489 5.509 -1.536 0.000 1.000 0.000 -1.536 0.484 3.973 3.979 24 4.193 -11.188 4.193 6.282 -1.568 0.000 1.000 0.000 -1.568 0.521 4.714 4.723 25 5.851 -11.309 5.851 7.949 -1.456 0.000 1.000 0.000 -1.456 0.641 6.493 6.514 26 6.351 -7.649 6.351 7.721 -0.734 0.000 1.000 0.000 -0.734 0.636 6.988 7.018 27 6.405 -7.606 6.405 7.762 -0.685 0.000 1.000 0.000 -0.685 0.671 7.076 7.082 28 6.700 -7.470 6.700 8.039 -0.674 0.000 1.000 0.000 -0.674 0.665 7.365 7.383 29 7.059 -8.432 7.059 8.584 -0.800 0.000 1.000 0.000 -0.800 0.725 7.784 7.795 30 7.223 -8.672 7.223 8.801 -0.835 0.000 1.000 0.000 -0.835 0.742 7.966 7.987 31 7.550 -7.849 7.550 8.943 -0.692 0.000 1.000 0.000 -0.692 0.701 8.251 8.257 32 7.659 -7.362 7.659 8.998 -0.668 0.000 1.000 0.000 -0.668 0.671 8.329 8.358 33 8.720 -7.722 8.720 10.133 -0.665 0.000 1.000 0.000 -0.665 0.748 9.467 9.488 34 8.769 -8.420 8.769 10.294 -0.768 0.000 1.000 0.000 -0.768 0.756 9.525 9.548 35 9.469 -7.751 9.469 10.881 -0.656 0.000 1.000 0.000 -0.656 0.756 10.225 10.241 36 9.729 -7.933 9.729 11.177 -0.666 0.000 1.000 0.000 -0.666 0.782 10.511 10.528 E^0_gap 3.824 E^GW_gap 5.065 DeltaE^GW_gap 1.241 k = 0.500 0.333 0.000, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.520 -14.514 -20.520 -17.849 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.423 -22.428 2 -15.766 -21.046 -15.766 -11.846 -4.944 0.000 1.000 0.000 -4.944 -1.025 -16.790 -16.886 3 -15.669 -21.478 -15.669 -11.667 -4.946 0.000 1.000 0.000 -4.946 -0.944 -16.613 -16.651 4 -15.586 -21.649 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.468 -16.471 5 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.470 6 -15.585 -21.653 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.468 7 -13.765 -15.517 -13.765 -10.912 -4.891 0.000 1.000 0.000 -4.891 -2.038 -15.803 -15.778 8 -13.694 -15.485 -13.694 -10.850 -4.919 0.000 1.000 0.000 -4.919 -2.075 -15.769 -15.776 9 -13.468 -16.129 -13.468 -10.504 -4.930 0.000 1.000 0.000 -4.930 -1.966 -15.434 -15.354 10 -7.223 -12.824 -7.223 -4.860 -3.471 0.000 1.000 0.000 -3.471 -1.109 -8.332 -8.349 11 -7.221 -12.820 -7.221 -4.860 -3.470 0.000 1.000 0.000 -3.470 -1.109 -8.330 -8.344 12 -7.190 -12.729 -7.190 -4.803 -3.520 0.000 1.000 0.000 -3.520 -1.133 -8.324 -8.316 13 -7.185 -12.885 -7.185 -4.811 -3.478 0.000 1.000 0.000 -3.478 -1.104 -8.289 -8.299 14 -3.419 -12.819 -3.419 -1.025 -3.501 0.000 1.000 0.000 -3.501 -1.107 -4.526 -4.549 15 -2.307 -12.627 -2.307 0.017 -3.489 0.000 1.000 0.000 -3.489 -1.164 -3.472 -3.511 16 -2.247 -13.570 -2.247 0.271 -3.561 0.000 1.000 0.000 -3.561 -1.044 -3.291 -3.325 17 -1.831 -13.312 -1.831 0.624 -3.596 0.000 1.000 0.000 -3.596 -1.141 -2.972 -2.994 18 -1.756 -13.441 -1.756 0.720 -3.626 0.000 1.000 0.000 -3.626 -1.150 -2.906 -2.924 19 -1.730 -13.493 -1.730 0.756 -3.633 0.000 1.000 0.000 -3.633 -1.147 -2.877 -2.894 20 -1.640 -13.973 -1.640 0.942 -3.675 0.000 1.000 0.000 -3.675 -1.094 -2.734 -2.719 21 -1.287 -14.087 -1.287 1.309 -3.729 0.000 1.000 0.000 -3.729 -1.133 -2.420 -2.426 22 -0.335 -14.702 -0.335 2.389 -3.481 0.000 1.000 0.000 -3.481 -0.757 -1.092 -1.095 23 3.489 -10.772 3.489 5.509 -1.536 0.000 1.000 0.000 -1.536 0.484 3.973 3.979 24 4.193 -11.188 4.193 6.282 -1.568 0.000 1.000 0.000 -1.568 0.521 4.714 4.723 25 5.851 -11.309 5.851 7.949 -1.456 0.000 1.000 0.000 -1.456 0.641 6.493 6.514 26 6.351 -7.649 6.351 7.721 -0.734 0.000 1.000 0.000 -0.734 0.636 6.988 7.018 27 6.405 -7.606 6.405 7.762 -0.685 0.000 1.000 0.000 -0.685 0.671 7.076 7.082 28 6.700 -7.470 6.700 8.039 -0.674 0.000 1.000 0.000 -0.674 0.665 7.365 7.383 29 7.059 -8.432 7.059 8.584 -0.800 0.000 1.000 0.000 -0.800 0.725 7.784 7.795 30 7.223 -8.672 7.223 8.801 -0.835 0.000 1.000 0.000 -0.835 0.742 7.966 7.987 31 7.550 -7.849 7.550 8.943 -0.692 0.000 1.000 0.000 -0.692 0.701 8.251 8.257 32 7.659 -7.362 7.659 8.998 -0.668 0.000 1.000 0.000 -0.668 0.671 8.329 8.358 33 8.720 -7.722 8.720 10.133 -0.665 0.000 1.000 0.000 -0.665 0.748 9.467 9.488 34 8.769 -8.420 8.769 10.294 -0.768 0.000 1.000 0.000 -0.768 0.756 9.525 9.548 35 9.469 -7.751 9.469 10.881 -0.656 0.000 1.000 0.000 -0.656 0.756 10.225 10.241 36 9.729 -7.933 9.729 11.177 -0.666 0.000 1.000 0.000 -0.666 0.782 10.511 10.528 E^0_gap 3.824 E^GW_gap 5.065 DeltaE^GW_gap 1.241 k = -0.333 0.333 0.000, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.520 -14.513 -20.520 -17.849 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.424 -22.428 2 -15.770 -21.033 -15.770 -11.853 -4.944 0.000 1.000 0.000 -4.944 -1.027 -16.797 -16.892 3 -15.691 -21.376 -15.691 -11.709 -4.945 0.000 1.000 0.000 -4.945 -0.963 -16.654 -16.709 4 -15.586 -21.650 -15.586 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.471 5 -15.585 -21.653 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.471 6 -15.585 -21.653 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.468 7 -13.862 -15.308 -13.862 -11.048 -4.879 0.000 1.000 0.000 -4.879 -2.064 -15.926 -15.933 8 -13.592 -15.773 -13.592 -10.694 -4.926 0.000 1.000 0.000 -4.926 -2.029 -15.620 -15.580 9 -13.436 -16.192 -13.436 -10.460 -4.935 0.000 1.000 0.000 -4.935 -1.959 -15.395 -15.314 10 -7.225 -12.814 -7.225 -4.864 -3.470 0.000 1.000 0.000 -3.470 -1.110 -8.334 -8.348 11 -7.210 -12.847 -7.210 -4.843 -3.473 0.000 1.000 0.000 -3.473 -1.107 -8.316 -8.329 12 -7.188 -12.878 -7.188 -4.816 -3.478 0.000 1.000 0.000 -3.478 -1.105 -8.294 -8.301 13 -7.049 -12.769 -7.049 -4.654 -3.515 0.000 1.000 0.000 -3.515 -1.120 -8.169 -8.165 14 -3.450 -12.774 -3.450 -1.065 -3.497 0.000 1.000 0.000 -3.497 -1.112 -4.562 -4.586 15 -2.428 -13.503 -2.428 0.080 -3.558 0.000 1.000 0.000 -3.558 -1.050 -3.478 -3.501 16 -2.299 -12.647 -2.299 0.032 -3.477 0.000 1.000 0.000 -3.477 -1.147 -3.446 -3.483 17 -1.895 -13.207 -1.895 0.541 -3.563 0.000 1.000 0.000 -3.563 -1.128 -3.023 -3.047 18 -1.734 -13.469 -1.734 0.747 -3.632 0.000 1.000 0.000 -3.632 -1.151 -2.885 -2.900 19 -1.693 -13.594 -1.693 0.813 -3.648 0.000 1.000 0.000 -3.648 -1.142 -2.835 -2.849 20 -1.611 -13.887 -1.611 0.952 -3.677 0.000 1.000 0.000 -3.677 -1.113 -2.724 -2.724 21 -1.323 -14.084 -1.323 1.273 -3.726 0.000 1.000 0.000 -3.726 -1.130 -2.453 -2.455 22 -0.773 -14.335 -0.773 1.885 -3.474 0.000 1.000 0.000 -3.474 -0.816 -1.590 -1.600 23 4.237 -11.236 4.237 6.336 -1.573 0.000 1.000 0.000 -1.573 0.526 4.763 4.776 24 4.325 -11.217 4.325 6.416 -1.566 0.000 1.000 0.000 -1.566 0.525 4.850 4.849 25 5.918 -7.273 5.918 7.213 -0.675 0.000 1.000 0.000 -0.675 0.620 6.539 6.562 26 5.926 -11.237 5.926 8.010 -1.437 0.000 1.000 0.000 -1.437 0.647 6.573 6.577 27 6.300 -7.513 6.300 7.652 -0.699 0.000 1.000 0.000 -0.699 0.652 6.952 6.978 28 6.665 -7.298 6.665 7.978 -0.658 0.000 1.000 0.000 -0.658 0.655 7.320 7.328 29 6.926 -8.418 6.926 8.456 -0.805 0.000 1.000 0.000 -0.805 0.725 7.651 7.668 30 7.143 -8.131 7.143 8.598 -0.755 0.000 1.000 0.000 -0.755 0.700 7.843 7.861 31 7.212 -8.420 7.212 8.729 -0.792 0.000 1.000 0.000 -0.792 0.725 7.937 7.951 32 8.141 -7.764 8.141 9.548 -0.700 0.000 1.000 0.000 -0.700 0.706 8.848 8.868 33 8.587 -8.267 8.587 10.119 -0.753 0.000 1.000 0.000 -0.753 0.779 9.366 9.399 34 9.159 -8.464 9.159 10.683 -0.759 0.000 1.000 0.000 -0.759 0.764 9.924 9.945 35 9.717 -8.116 9.717 11.198 -0.692 0.000 1.000 0.000 -0.692 0.790 10.506 10.530 36 9.826 -7.894 9.826 11.264 -0.659 0.000 1.000 0.000 -0.659 0.779 10.605 10.615 E^0_gap 5.010 E^GW_gap 6.352 DeltaE^GW_gap 1.342 k = -0.333 0.333 0.000, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.520 -14.513 -20.520 -17.849 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.424 -22.428 2 -15.770 -21.033 -15.770 -11.853 -4.944 0.000 1.000 0.000 -4.944 -1.027 -16.797 -16.892 3 -15.691 -21.376 -15.691 -11.709 -4.945 0.000 1.000 0.000 -4.945 -0.963 -16.654 -16.709 4 -15.586 -21.650 -15.586 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.471 5 -15.585 -21.653 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.471 6 -15.585 -21.653 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.468 7 -13.862 -15.308 -13.862 -11.048 -4.879 0.000 1.000 0.000 -4.879 -2.064 -15.926 -15.933 8 -13.592 -15.773 -13.592 -10.694 -4.926 0.000 1.000 0.000 -4.926 -2.029 -15.620 -15.580 9 -13.436 -16.192 -13.436 -10.460 -4.935 0.000 1.000 0.000 -4.935 -1.959 -15.395 -15.314 10 -7.225 -12.814 -7.225 -4.864 -3.470 0.000 1.000 0.000 -3.470 -1.110 -8.334 -8.348 11 -7.210 -12.847 -7.210 -4.843 -3.473 0.000 1.000 0.000 -3.473 -1.107 -8.316 -8.329 12 -7.188 -12.878 -7.188 -4.816 -3.478 0.000 1.000 0.000 -3.478 -1.105 -8.294 -8.301 13 -7.049 -12.769 -7.049 -4.654 -3.515 0.000 1.000 0.000 -3.515 -1.120 -8.169 -8.165 14 -3.450 -12.774 -3.450 -1.065 -3.497 0.000 1.000 0.000 -3.497 -1.112 -4.562 -4.586 15 -2.428 -13.503 -2.428 0.080 -3.558 0.000 1.000 0.000 -3.558 -1.050 -3.478 -3.501 16 -2.299 -12.647 -2.299 0.032 -3.477 0.000 1.000 0.000 -3.477 -1.147 -3.446 -3.483 17 -1.895 -13.207 -1.895 0.541 -3.563 0.000 1.000 0.000 -3.563 -1.128 -3.023 -3.047 18 -1.734 -13.469 -1.734 0.747 -3.632 0.000 1.000 0.000 -3.632 -1.151 -2.885 -2.900 19 -1.693 -13.594 -1.693 0.813 -3.648 0.000 1.000 0.000 -3.648 -1.142 -2.835 -2.849 20 -1.611 -13.887 -1.611 0.952 -3.677 0.000 1.000 0.000 -3.677 -1.113 -2.724 -2.724 21 -1.323 -14.084 -1.323 1.273 -3.726 0.000 1.000 0.000 -3.726 -1.130 -2.453 -2.455 22 -0.773 -14.335 -0.773 1.885 -3.474 0.000 1.000 0.000 -3.474 -0.816 -1.590 -1.600 23 4.237 -11.236 4.237 6.336 -1.573 0.000 1.000 0.000 -1.573 0.526 4.763 4.776 24 4.325 -11.217 4.325 6.416 -1.566 0.000 1.000 0.000 -1.566 0.525 4.850 4.849 25 5.918 -7.273 5.918 7.213 -0.675 0.000 1.000 0.000 -0.675 0.620 6.539 6.562 26 5.926 -11.237 5.926 8.010 -1.437 0.000 1.000 0.000 -1.437 0.647 6.573 6.577 27 6.300 -7.513 6.300 7.652 -0.699 0.000 1.000 0.000 -0.699 0.652 6.952 6.978 28 6.665 -7.298 6.665 7.978 -0.658 0.000 1.000 0.000 -0.658 0.655 7.320 7.328 29 6.926 -8.418 6.926 8.456 -0.805 0.000 1.000 0.000 -0.805 0.725 7.651 7.668 30 7.143 -8.131 7.143 8.598 -0.755 0.000 1.000 0.000 -0.755 0.700 7.843 7.861 31 7.212 -8.420 7.212 8.729 -0.792 0.000 1.000 0.000 -0.792 0.725 7.937 7.951 32 8.141 -7.764 8.141 9.548 -0.700 0.000 1.000 0.000 -0.700 0.706 8.848 8.868 33 8.587 -8.267 8.587 10.119 -0.753 0.000 1.000 0.000 -0.753 0.779 9.366 9.399 34 9.159 -8.464 9.159 10.683 -0.759 0.000 1.000 0.000 -0.759 0.764 9.924 9.945 35 9.717 -8.116 9.717 11.198 -0.692 0.000 1.000 0.000 -0.692 0.790 10.506 10.530 36 9.826 -7.894 9.826 11.264 -0.659 0.000 1.000 0.000 -0.659 0.779 10.605 10.615 E^0_gap 5.010 E^GW_gap 6.352 DeltaE^GW_gap 1.342 k = 0.500 0.500 0.000, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.520 -14.515 -20.520 -17.848 -4.575 0.000 1.000 0.000 -4.575 -1.903 -22.423 -22.427 2 -15.760 -21.064 -15.760 -11.837 -4.944 0.000 1.000 0.000 -4.944 -1.021 -16.781 -16.877 3 -15.648 -21.587 -15.648 -11.626 -4.946 0.000 1.000 0.000 -4.946 -0.924 -16.572 -16.579 4 -15.586 -21.648 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.882 -16.468 -16.471 5 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.468 6 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.468 7 -13.695 -15.483 -13.695 -10.851 -4.919 0.000 1.000 0.000 -4.919 -2.075 -15.770 -15.779 8 -13.695 -15.483 -13.695 -10.851 -4.919 0.000 1.000 0.000 -4.919 -2.075 -15.770 -15.779 9 -13.574 -16.014 -13.574 -10.629 -4.903 0.000 1.000 0.000 -4.903 -1.958 -15.532 -15.448 10 -7.331 -12.690 -7.331 -4.950 -3.528 0.000 1.000 0.000 -3.528 -1.147 -8.478 -8.473 11 -7.230 -12.805 -7.230 -4.871 -3.468 0.000 1.000 0.000 -3.468 -1.110 -8.339 -8.354 12 -7.230 -12.805 -7.230 -4.871 -3.468 0.000 1.000 0.000 -3.468 -1.110 -8.339 -8.354 13 -7.182 -12.891 -7.182 -4.807 -3.478 0.000 1.000 0.000 -3.478 -1.104 -8.285 -8.296 14 -3.383 -12.880 -3.383 -0.978 -3.507 0.000 1.000 0.000 -3.507 -1.102 -4.485 -4.507 15 -2.357 -12.575 -2.357 -0.043 -3.484 0.000 1.000 0.000 -3.484 -1.169 -3.526 -3.567 16 -1.818 -13.349 -1.818 0.644 -3.601 0.000 1.000 0.000 -3.601 -1.139 -2.957 -2.977 17 -1.818 -13.349 -1.818 0.644 -3.601 0.000 1.000 0.000 -3.601 -1.139 -2.957 -2.977 18 -1.775 -13.395 -1.775 0.692 -3.618 0.000 1.000 0.000 -3.618 -1.151 -2.926 -2.946 19 -1.775 -13.395 -1.775 0.692 -3.618 0.000 1.000 0.000 -3.618 -1.151 -2.926 -2.946 20 -1.742 -14.610 -1.742 0.968 -3.700 0.000 1.000 0.000 -3.700 -0.990 -2.732 -2.725 21 -1.207 -14.211 -1.207 1.412 -3.750 0.000 1.000 0.000 -3.750 -1.131 -2.338 -2.341 22 0.046 -14.976 0.046 2.817 -3.489 0.000 1.000 0.000 -3.489 -0.718 -0.672 -0.673 23 3.376 -10.630 3.376 5.370 -1.512 0.000 1.000 0.000 -1.512 0.482 3.858 3.861 24 3.376 -10.630 3.376 5.370 -1.512 0.000 1.000 0.000 -1.512 0.482 3.858 3.861 25 5.766 -11.303 5.766 7.863 -1.460 0.000 1.000 0.000 -1.460 0.637 6.403 6.425 26 6.330 -7.753 6.330 7.709 -0.704 0.000 1.000 0.000 -0.704 0.675 7.005 7.014 27 6.654 -8.035 6.654 8.102 -0.785 0.000 1.000 0.000 -0.785 0.664 7.317 7.359 28 7.040 -7.371 7.040 8.330 -0.624 0.000 1.000 0.000 -0.624 0.666 7.706 7.713 29 7.195 -8.716 7.195 8.778 -0.844 0.000 1.000 0.000 -0.844 0.739 7.934 7.957 30 7.195 -8.716 7.195 8.778 -0.844 0.000 1.000 0.000 -0.844 0.739 7.934 7.957 31 7.759 -7.162 7.759 9.064 -0.642 0.000 1.000 0.000 -0.642 0.663 8.422 8.448 32 7.759 -7.162 7.759 9.064 -0.642 0.000 1.000 0.000 -0.642 0.663 8.422 8.448 33 8.048 -8.773 8.048 9.609 -0.797 0.000 1.000 0.000 -0.797 0.764 8.812 8.816 34 8.790 -7.357 8.790 10.123 -0.611 0.000 1.000 0.000 -0.611 0.721 9.512 9.523 35 9.371 -7.706 9.371 10.778 -0.652 0.000 1.000 0.000 -0.652 0.755 10.126 10.140 36 9.371 -7.706 9.371 10.778 -0.652 0.000 1.000 0.000 -0.652 0.755 10.126 10.140 E^0_gap 3.330 E^GW_gap 4.530 DeltaE^GW_gap 1.200 k = 0.500 0.500 0.000, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.520 -14.515 -20.520 -17.848 -4.575 0.000 1.000 0.000 -4.575 -1.903 -22.423 -22.427 2 -15.760 -21.064 -15.760 -11.837 -4.944 0.000 1.000 0.000 -4.944 -1.021 -16.781 -16.877 3 -15.648 -21.587 -15.648 -11.626 -4.946 0.000 1.000 0.000 -4.946 -0.924 -16.572 -16.579 4 -15.586 -21.648 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.882 -16.468 -16.471 5 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.468 6 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.468 7 -13.695 -15.483 -13.695 -10.851 -4.919 0.000 1.000 0.000 -4.919 -2.075 -15.770 -15.779 8 -13.695 -15.483 -13.695 -10.851 -4.919 0.000 1.000 0.000 -4.919 -2.075 -15.770 -15.779 9 -13.574 -16.014 -13.574 -10.629 -4.903 0.000 1.000 0.000 -4.903 -1.958 -15.532 -15.448 10 -7.331 -12.690 -7.331 -4.950 -3.528 0.000 1.000 0.000 -3.528 -1.147 -8.478 -8.473 11 -7.230 -12.805 -7.230 -4.871 -3.468 0.000 1.000 0.000 -3.468 -1.110 -8.339 -8.354 12 -7.230 -12.805 -7.230 -4.871 -3.468 0.000 1.000 0.000 -3.468 -1.110 -8.339 -8.354 13 -7.182 -12.891 -7.182 -4.807 -3.478 0.000 1.000 0.000 -3.478 -1.104 -8.285 -8.296 14 -3.383 -12.880 -3.383 -0.978 -3.507 0.000 1.000 0.000 -3.507 -1.102 -4.485 -4.507 15 -2.357 -12.575 -2.357 -0.043 -3.484 0.000 1.000 0.000 -3.484 -1.169 -3.526 -3.567 16 -1.818 -13.349 -1.818 0.644 -3.601 0.000 1.000 0.000 -3.601 -1.139 -2.957 -2.977 17 -1.818 -13.349 -1.818 0.644 -3.601 0.000 1.000 0.000 -3.601 -1.139 -2.957 -2.977 18 -1.775 -13.395 -1.775 0.692 -3.618 0.000 1.000 0.000 -3.618 -1.151 -2.926 -2.946 19 -1.775 -13.395 -1.775 0.692 -3.618 0.000 1.000 0.000 -3.618 -1.151 -2.926 -2.946 20 -1.742 -14.610 -1.742 0.968 -3.700 0.000 1.000 0.000 -3.700 -0.990 -2.732 -2.725 21 -1.207 -14.211 -1.207 1.412 -3.750 0.000 1.000 0.000 -3.750 -1.131 -2.338 -2.341 22 0.046 -14.976 0.046 2.817 -3.489 0.000 1.000 0.000 -3.489 -0.718 -0.672 -0.673 23 3.376 -10.630 3.376 5.370 -1.512 0.000 1.000 0.000 -1.512 0.482 3.858 3.861 24 3.376 -10.630 3.376 5.370 -1.512 0.000 1.000 0.000 -1.512 0.482 3.858 3.861 25 5.766 -11.303 5.766 7.863 -1.460 0.000 1.000 0.000 -1.460 0.637 6.403 6.425 26 6.330 -7.753 6.330 7.709 -0.704 0.000 1.000 0.000 -0.704 0.675 7.005 7.014 27 6.654 -8.035 6.654 8.102 -0.785 0.000 1.000 0.000 -0.785 0.664 7.317 7.359 28 7.040 -7.371 7.040 8.330 -0.624 0.000 1.000 0.000 -0.624 0.666 7.706 7.713 29 7.195 -8.716 7.195 8.778 -0.844 0.000 1.000 0.000 -0.844 0.739 7.934 7.957 30 7.195 -8.716 7.195 8.778 -0.844 0.000 1.000 0.000 -0.844 0.739 7.934 7.957 31 7.759 -7.162 7.759 9.064 -0.642 0.000 1.000 0.000 -0.642 0.663 8.422 8.448 32 7.759 -7.162 7.759 9.064 -0.642 0.000 1.000 0.000 -0.642 0.663 8.422 8.448 33 8.048 -8.773 8.048 9.609 -0.797 0.000 1.000 0.000 -0.797 0.764 8.812 8.816 34 8.790 -7.357 8.790 10.123 -0.611 0.000 1.000 0.000 -0.611 0.721 9.512 9.523 35 9.371 -7.706 9.371 10.778 -0.652 0.000 1.000 0.000 -0.652 0.755 10.126 10.140 36 9.371 -7.706 9.371 10.778 -0.652 0.000 1.000 0.000 -0.652 0.755 10.126 10.140 E^0_gap 3.330 E^GW_gap 4.530 DeltaE^GW_gap 1.200 k = 0.167 0.167 0.167, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.522 -14.511 -20.522 -17.851 -4.574 0.000 1.000 0.000 -4.574 -1.904 -22.425 -22.430 2 -15.768 -21.053 -15.768 -11.847 -4.944 0.000 1.000 0.000 -4.944 -1.024 -16.792 -16.879 3 -15.768 -21.053 -15.768 -11.847 -4.944 0.000 1.000 0.000 -4.944 -1.024 -16.792 -16.879 4 -15.585 -21.654 -15.585 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.472 5 -15.585 -21.654 -15.585 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.472 6 -15.585 -21.654 -15.585 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.472 7 -13.999 -15.125 -13.999 -11.217 -4.855 0.000 1.000 0.000 -4.855 -2.073 -16.073 -16.088 8 -13.388 -16.274 -13.388 -10.398 -4.944 0.000 1.000 0.000 -4.944 -1.953 -15.342 -15.261 9 -13.388 -16.274 -13.388 -10.398 -4.944 0.000 1.000 0.000 -4.944 -1.953 -15.342 -15.261 10 -7.215 -12.829 -7.215 -4.852 -3.473 0.000 1.000 0.000 -3.473 -1.110 -8.325 -8.337 11 -7.215 -12.829 -7.215 -4.852 -3.473 0.000 1.000 0.000 -3.473 -1.110 -8.325 -8.337 12 -7.192 -12.877 -7.192 -4.819 -3.478 0.000 1.000 0.000 -3.478 -1.105 -8.297 -8.309 13 -6.557 -12.897 -6.557 -4.141 -3.485 0.000 1.000 0.000 -3.485 -1.069 -7.626 -7.625 14 -3.225 -12.896 -3.225 -0.822 -3.502 0.000 1.000 0.000 -3.502 -1.099 -4.324 -4.345 15 -3.225 -12.896 -3.225 -0.822 -3.502 0.000 1.000 0.000 -3.502 -1.099 -4.324 -4.345 16 -2.714 -12.692 -2.714 -0.357 -3.388 0.000 1.000 0.000 -3.388 -1.031 -3.745 -3.775 17 -1.767 -13.465 -1.767 0.714 -3.633 0.000 1.000 0.000 -3.633 -1.152 -2.919 -2.932 18 -1.767 -13.465 -1.767 0.714 -3.633 0.000 1.000 0.000 -3.633 -1.152 -2.919 -2.932 19 -1.543 -13.813 -1.543 1.011 -3.595 0.000 1.000 0.000 -3.595 -1.041 -2.584 -2.655 20 -1.506 -13.830 -1.506 1.042 -3.697 0.000 1.000 0.000 -3.697 -1.149 -2.655 -2.605 21 -1.477 -13.990 -1.477 1.104 -3.706 0.000 1.000 0.000 -3.706 -1.125 -2.602 -2.605 22 -1.477 -13.990 -1.477 1.104 -3.706 0.000 1.000 0.000 -3.706 -1.125 -2.602 -2.599 23 4.903 -7.191 4.903 6.187 -0.701 0.000 1.000 0.000 -0.701 0.582 5.485 5.439 24 5.555 -9.514 5.555 7.302 -1.128 0.000 1.000 0.000 -1.128 0.620 6.175 5.901 25 5.555 -9.514 5.555 7.302 -1.128 0.000 1.000 0.000 -1.128 0.620 6.175 5.901 26 5.894 -10.608 5.894 7.854 -1.326 0.000 1.000 0.000 -1.326 0.634 6.528 6.536 27 5.971 -8.837 5.971 7.587 -0.988 0.000 1.000 0.000 -0.988 0.628 6.599 6.811 28 5.971 -8.837 5.971 7.587 -0.988 0.000 1.000 0.000 -0.988 0.628 6.599 6.811 29 6.762 -8.572 6.762 8.321 -0.855 0.000 1.000 0.000 -0.855 0.705 7.466 7.559 30 6.762 -8.572 6.762 8.321 -0.855 0.000 1.000 0.000 -0.855 0.705 7.466 7.559 31 7.101 -8.606 7.101 8.655 -0.854 0.000 1.000 0.000 -0.854 0.699 7.800 7.856 32 8.495 -8.758 8.495 10.115 -0.829 0.000 1.000 0.000 -0.829 0.791 9.286 9.324 33 9.338 -8.936 9.338 10.989 -0.803 0.000 1.000 0.000 -0.803 0.848 10.186 10.197 34 9.338 -8.936 9.338 10.989 -0.803 0.000 1.000 0.000 -0.803 0.848 10.186 10.197 35 9.981 -7.889 9.981 11.419 -0.649 0.000 1.000 0.000 -0.649 0.789 10.770 10.796 36 10.358 -8.550 10.358 11.897 -0.740 0.000 1.000 0.000 -0.740 0.799 11.157 11.176 37 10.358 -8.550 10.358 11.897 -0.740 0.000 1.000 0.000 -0.740 0.799 11.157 11.176 E^0_gap 6.380 E^GW_gap 8.087 DeltaE^GW_gap 1.707 k = 0.167 0.167 0.167, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.522 -14.511 -20.522 -17.851 -4.574 0.000 1.000 0.000 -4.574 -1.904 -22.425 -22.430 2 -15.768 -21.053 -15.768 -11.847 -4.944 0.000 1.000 0.000 -4.944 -1.024 -16.792 -16.879 3 -15.768 -21.053 -15.768 -11.847 -4.944 0.000 1.000 0.000 -4.944 -1.024 -16.792 -16.879 4 -15.585 -21.654 -15.585 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.472 5 -15.585 -21.654 -15.585 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.472 6 -15.585 -21.654 -15.585 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.472 7 -13.999 -15.125 -13.999 -11.217 -4.855 0.000 1.000 0.000 -4.855 -2.073 -16.073 -16.088 8 -13.388 -16.274 -13.388 -10.398 -4.944 0.000 1.000 0.000 -4.944 -1.953 -15.342 -15.261 9 -13.388 -16.274 -13.388 -10.398 -4.944 0.000 1.000 0.000 -4.944 -1.953 -15.342 -15.261 10 -7.215 -12.829 -7.215 -4.852 -3.473 0.000 1.000 0.000 -3.473 -1.110 -8.325 -8.337 11 -7.215 -12.829 -7.215 -4.852 -3.473 0.000 1.000 0.000 -3.473 -1.110 -8.325 -8.337 12 -7.192 -12.877 -7.192 -4.819 -3.478 0.000 1.000 0.000 -3.478 -1.105 -8.297 -8.309 13 -6.557 -12.897 -6.557 -4.141 -3.485 0.000 1.000 0.000 -3.485 -1.069 -7.626 -7.625 14 -3.225 -12.896 -3.225 -0.822 -3.502 0.000 1.000 0.000 -3.502 -1.099 -4.324 -4.345 15 -3.225 -12.896 -3.225 -0.822 -3.502 0.000 1.000 0.000 -3.502 -1.099 -4.324 -4.345 16 -2.714 -12.692 -2.714 -0.357 -3.388 0.000 1.000 0.000 -3.388 -1.031 -3.745 -3.775 17 -1.767 -13.465 -1.767 0.714 -3.633 0.000 1.000 0.000 -3.633 -1.152 -2.919 -2.932 18 -1.767 -13.465 -1.767 0.714 -3.633 0.000 1.000 0.000 -3.633 -1.152 -2.919 -2.932 19 -1.543 -13.813 -1.543 1.011 -3.595 0.000 1.000 0.000 -3.595 -1.041 -2.584 -2.655 20 -1.506 -13.830 -1.506 1.042 -3.697 0.000 1.000 0.000 -3.697 -1.149 -2.655 -2.605 21 -1.477 -13.990 -1.477 1.104 -3.706 0.000 1.000 0.000 -3.706 -1.125 -2.602 -2.605 22 -1.477 -13.990 -1.477 1.104 -3.706 0.000 1.000 0.000 -3.706 -1.125 -2.602 -2.599 23 4.903 -7.191 4.903 6.187 -0.701 0.000 1.000 0.000 -0.701 0.582 5.485 5.439 24 5.555 -9.514 5.555 7.302 -1.128 0.000 1.000 0.000 -1.128 0.620 6.175 5.901 25 5.555 -9.514 5.555 7.302 -1.128 0.000 1.000 0.000 -1.128 0.620 6.175 5.901 26 5.894 -10.608 5.894 7.854 -1.326 0.000 1.000 0.000 -1.326 0.634 6.528 6.536 27 5.971 -8.837 5.971 7.587 -0.988 0.000 1.000 0.000 -0.988 0.628 6.599 6.811 28 5.971 -8.837 5.971 7.587 -0.988 0.000 1.000 0.000 -0.988 0.628 6.599 6.811 29 6.762 -8.572 6.762 8.321 -0.855 0.000 1.000 0.000 -0.855 0.705 7.466 7.559 30 6.762 -8.572 6.762 8.321 -0.855 0.000 1.000 0.000 -0.855 0.705 7.466 7.559 31 7.101 -8.606 7.101 8.655 -0.854 0.000 1.000 0.000 -0.854 0.699 7.800 7.856 32 8.495 -8.758 8.495 10.115 -0.829 0.000 1.000 0.000 -0.829 0.791 9.286 9.324 33 9.338 -8.936 9.338 10.989 -0.803 0.000 1.000 0.000 -0.803 0.848 10.186 10.197 34 9.338 -8.936 9.338 10.989 -0.803 0.000 1.000 0.000 -0.803 0.848 10.186 10.197 35 9.981 -7.889 9.981 11.419 -0.649 0.000 1.000 0.000 -0.649 0.789 10.770 10.796 36 10.358 -8.550 10.358 11.897 -0.740 0.000 1.000 0.000 -0.740 0.799 11.157 11.176 37 10.358 -8.550 10.358 11.897 -0.740 0.000 1.000 0.000 -0.740 0.799 11.157 11.176 E^0_gap 6.380 E^GW_gap 8.087 DeltaE^GW_gap 1.707 k = 0.333 0.167 0.167, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.521 -14.513 -20.521 -17.850 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.424 -22.429 2 -15.768 -21.053 -15.768 -11.847 -4.944 0.000 1.000 0.000 -4.944 -1.023 -16.791 -16.879 3 -15.719 -21.244 -15.719 -11.762 -4.945 0.000 1.000 0.000 -4.945 -0.988 -16.707 -16.784 4 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.472 5 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.471 6 -15.584 -21.654 -15.584 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.470 7 -13.915 -15.245 -13.915 -11.111 -4.869 0.000 1.000 0.000 -4.869 -2.065 -15.980 -15.986 8 -13.549 -15.897 -13.549 -10.628 -4.928 0.000 1.000 0.000 -4.928 -2.007 -15.556 -15.499 9 -13.387 -16.277 -13.387 -10.396 -4.944 0.000 1.000 0.000 -4.944 -1.953 -15.341 -15.259 10 -7.219 -12.826 -7.219 -4.856 -3.472 0.000 1.000 0.000 -3.472 -1.109 -8.328 -8.341 11 -7.212 -12.833 -7.212 -4.849 -3.473 0.000 1.000 0.000 -3.473 -1.110 -8.322 -8.331 12 -7.191 -12.879 -7.191 -4.818 -3.477 0.000 1.000 0.000 -3.477 -1.104 -8.296 -8.306 13 -6.913 -12.781 -6.913 -4.517 -3.506 0.000 1.000 0.000 -3.506 -1.109 -8.023 -8.021 14 -3.179 -12.943 -3.179 -0.766 -3.503 0.000 1.000 0.000 -3.503 -1.091 -4.270 -4.292 15 -2.984 -13.034 -2.984 -0.557 -3.496 0.000 1.000 0.000 -3.496 -1.069 -4.053 -4.077 16 -2.296 -12.733 -2.296 0.054 -3.466 0.000 1.000 0.000 -3.466 -1.116 -3.412 -3.445 17 -1.895 -13.285 -1.895 0.553 -3.602 0.000 1.000 0.000 -3.602 -1.154 -3.050 -3.070 18 -1.790 -13.474 -1.790 0.694 -3.624 0.000 1.000 0.000 -3.624 -1.140 -2.930 -2.945 19 -1.536 -13.804 -1.536 1.011 -3.660 0.000 1.000 0.000 -3.660 -1.113 -2.649 -2.658 20 -1.509 -13.881 -1.509 1.050 -3.693 0.000 1.000 0.000 -3.693 -1.134 -2.644 -2.648 21 -1.451 -13.893 -1.451 1.109 -3.701 0.000 1.000 0.000 -3.701 -1.141 -2.592 -2.596 22 -1.096 -14.240 -1.096 1.543 -3.528 0.000 1.000 0.000 -3.528 -0.889 -1.985 -1.993 23 4.354 -11.194 4.354 6.440 -1.557 0.000 1.000 0.000 -1.557 0.530 4.883 4.869 24 5.344 -9.173 5.344 7.021 -1.075 0.000 1.000 0.000 -1.075 0.603 5.946 5.759 25 5.395 -10.963 5.395 7.426 -1.419 0.000 1.000 0.000 -1.419 0.612 6.007 5.951 26 5.792 -9.094 5.792 7.449 -1.042 0.000 1.000 0.000 -1.042 0.615 6.407 6.540 27 6.226 -7.628 6.226 7.604 -0.734 0.000 1.000 0.000 -0.734 0.644 6.870 6.934 28 6.262 -7.416 6.262 7.597 -0.691 0.000 1.000 0.000 -0.691 0.644 6.907 6.997 29 6.864 -8.219 6.864 8.352 -0.779 0.000 1.000 0.000 -0.779 0.709 7.574 7.598 30 7.242 -8.871 7.242 8.848 -0.887 0.000 1.000 0.000 -0.887 0.719 7.961 8.002 31 7.335 -8.361 7.335 8.842 -0.785 0.000 1.000 0.000 -0.785 0.723 8.057 8.073 32 8.162 -7.989 8.162 9.614 -0.729 0.000 1.000 0.000 -0.729 0.722 8.884 8.908 33 8.834 -8.440 8.834 10.396 -0.750 0.000 1.000 0.000 -0.750 0.811 9.645 9.670 34 9.006 -8.483 9.006 10.570 -0.762 0.000 1.000 0.000 -0.762 0.802 9.808 9.830 35 9.473 -8.346 9.473 10.990 -0.723 0.000 1.000 0.000 -0.723 0.794 10.267 10.281 36 10.234 -8.332 10.234 11.758 -0.725 0.000 1.000 0.000 -0.725 0.799 11.033 11.062 E^0_gap 5.450 E^GW_gap 6.868 DeltaE^GW_gap 1.418 k = 0.333 0.167 0.167, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.521 -14.513 -20.521 -17.850 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.424 -22.429 2 -15.768 -21.053 -15.768 -11.847 -4.944 0.000 1.000 0.000 -4.944 -1.023 -16.791 -16.879 3 -15.719 -21.244 -15.719 -11.762 -4.945 0.000 1.000 0.000 -4.945 -0.988 -16.707 -16.784 4 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.472 5 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.471 6 -15.584 -21.654 -15.584 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.470 7 -13.915 -15.245 -13.915 -11.111 -4.869 0.000 1.000 0.000 -4.869 -2.065 -15.980 -15.986 8 -13.549 -15.897 -13.549 -10.628 -4.928 0.000 1.000 0.000 -4.928 -2.007 -15.556 -15.499 9 -13.387 -16.277 -13.387 -10.396 -4.944 0.000 1.000 0.000 -4.944 -1.953 -15.341 -15.259 10 -7.219 -12.826 -7.219 -4.856 -3.472 0.000 1.000 0.000 -3.472 -1.109 -8.328 -8.341 11 -7.212 -12.833 -7.212 -4.849 -3.473 0.000 1.000 0.000 -3.473 -1.110 -8.322 -8.331 12 -7.191 -12.879 -7.191 -4.818 -3.477 0.000 1.000 0.000 -3.477 -1.104 -8.296 -8.306 13 -6.913 -12.781 -6.913 -4.517 -3.506 0.000 1.000 0.000 -3.506 -1.109 -8.023 -8.021 14 -3.179 -12.943 -3.179 -0.766 -3.503 0.000 1.000 0.000 -3.503 -1.091 -4.270 -4.292 15 -2.984 -13.034 -2.984 -0.557 -3.496 0.000 1.000 0.000 -3.496 -1.069 -4.053 -4.077 16 -2.296 -12.733 -2.296 0.054 -3.466 0.000 1.000 0.000 -3.466 -1.116 -3.412 -3.445 17 -1.895 -13.285 -1.895 0.553 -3.602 0.000 1.000 0.000 -3.602 -1.154 -3.050 -3.070 18 -1.790 -13.474 -1.790 0.694 -3.624 0.000 1.000 0.000 -3.624 -1.140 -2.930 -2.945 19 -1.536 -13.804 -1.536 1.011 -3.660 0.000 1.000 0.000 -3.660 -1.113 -2.649 -2.658 20 -1.509 -13.881 -1.509 1.050 -3.693 0.000 1.000 0.000 -3.693 -1.134 -2.644 -2.648 21 -1.451 -13.893 -1.451 1.109 -3.701 0.000 1.000 0.000 -3.701 -1.141 -2.592 -2.596 22 -1.096 -14.240 -1.096 1.543 -3.528 0.000 1.000 0.000 -3.528 -0.889 -1.985 -1.993 23 4.354 -11.194 4.354 6.440 -1.557 0.000 1.000 0.000 -1.557 0.530 4.883 4.869 24 5.344 -9.173 5.344 7.021 -1.075 0.000 1.000 0.000 -1.075 0.603 5.946 5.759 25 5.395 -10.963 5.395 7.426 -1.419 0.000 1.000 0.000 -1.419 0.612 6.007 5.951 26 5.792 -9.094 5.792 7.449 -1.042 0.000 1.000 0.000 -1.042 0.615 6.407 6.540 27 6.226 -7.628 6.226 7.604 -0.734 0.000 1.000 0.000 -0.734 0.644 6.870 6.934 28 6.262 -7.416 6.262 7.597 -0.691 0.000 1.000 0.000 -0.691 0.644 6.907 6.997 29 6.864 -8.219 6.864 8.352 -0.779 0.000 1.000 0.000 -0.779 0.709 7.574 7.598 30 7.242 -8.871 7.242 8.848 -0.887 0.000 1.000 0.000 -0.887 0.719 7.961 8.002 31 7.335 -8.361 7.335 8.842 -0.785 0.000 1.000 0.000 -0.785 0.723 8.057 8.073 32 8.162 -7.989 8.162 9.614 -0.729 0.000 1.000 0.000 -0.729 0.722 8.884 8.908 33 8.834 -8.440 8.834 10.396 -0.750 0.000 1.000 0.000 -0.750 0.811 9.645 9.670 34 9.006 -8.483 9.006 10.570 -0.762 0.000 1.000 0.000 -0.762 0.802 9.808 9.830 35 9.473 -8.346 9.473 10.990 -0.723 0.000 1.000 0.000 -0.723 0.794 10.267 10.281 36 10.234 -8.332 10.234 11.758 -0.725 0.000 1.000 0.000 -0.725 0.799 11.033 11.062 E^0_gap 5.450 E^GW_gap 6.868 DeltaE^GW_gap 1.418 k = 0.500 0.167 0.167, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.520 -14.513 -20.520 -17.849 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.424 -22.428 2 -15.768 -21.054 -15.768 -11.847 -4.944 0.000 1.000 0.000 -4.944 -1.023 -16.791 -16.878 3 -15.694 -21.347 -15.694 -11.717 -4.945 0.000 1.000 0.000 -4.945 -0.968 -16.662 -16.734 4 -15.585 -21.651 -15.585 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.472 5 -15.585 -21.651 -15.585 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.472 6 -15.584 -21.654 -15.584 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.465 -16.470 7 -13.809 -15.519 -13.809 -10.954 -4.877 0.000 1.000 0.000 -4.877 -2.022 -15.831 -15.779 8 -13.693 -15.487 -13.693 -10.849 -4.919 0.000 1.000 0.000 -4.919 -2.075 -15.768 -15.776 9 -13.386 -16.278 -13.386 -10.395 -4.945 0.000 1.000 0.000 -4.945 -1.953 -15.340 -15.258 10 -7.216 -12.837 -7.216 -4.851 -3.472 0.000 1.000 0.000 -3.472 -1.107 -8.323 -8.337 11 -7.211 -12.835 -7.211 -4.847 -3.473 0.000 1.000 0.000 -3.473 -1.109 -8.320 -8.330 12 -7.195 -12.868 -7.195 -4.824 -3.476 0.000 1.000 0.000 -3.476 -1.106 -8.300 -8.311 13 -7.056 -12.750 -7.056 -4.665 -3.514 0.000 1.000 0.000 -3.514 -1.123 -8.179 -8.176 14 -3.154 -12.969 -3.154 -0.736 -3.504 0.000 1.000 0.000 -3.504 -1.087 -4.241 -4.263 15 -2.928 -13.073 -2.928 -0.494 -3.494 0.000 1.000 0.000 -3.494 -1.060 -3.988 -4.012 16 -2.214 -12.728 -2.214 0.130 -3.498 0.000 1.000 0.000 -3.498 -1.153 -3.367 -3.402 17 -1.947 -13.216 -1.947 0.488 -3.591 0.000 1.000 0.000 -3.591 -1.156 -3.103 -3.127 18 -1.753 -13.624 -1.753 0.761 -3.644 0.000 1.000 0.000 -3.644 -1.131 -2.884 -2.893 19 -1.580 -13.645 -1.580 0.935 -3.650 0.000 1.000 0.000 -3.650 -1.135 -2.715 -2.731 20 -1.522 -13.854 -1.522 1.032 -3.688 0.000 1.000 0.000 -3.688 -1.134 -2.656 -2.660 21 -1.441 -13.872 -1.441 1.115 -3.697 0.000 1.000 0.000 -3.697 -1.141 -2.583 -2.590 22 -0.603 -14.685 -0.603 2.118 -3.518 0.000 1.000 0.000 -3.518 -0.796 -1.399 -1.400 23 3.595 -10.903 3.595 5.639 -1.557 0.000 1.000 0.000 -1.557 0.486 4.082 4.093 24 5.321 -11.218 5.321 7.403 -1.475 0.000 1.000 0.000 -1.475 0.607 5.928 5.927 25 5.431 -11.007 5.431 7.472 -1.433 0.000 1.000 0.000 -1.433 0.609 6.039 5.986 26 5.949 -7.272 5.949 7.244 -0.678 0.000 1.000 0.000 -0.678 0.617 6.566 6.591 27 6.445 -7.573 6.445 7.813 -0.709 0.000 1.000 0.000 -0.709 0.659 7.104 7.124 28 6.565 -7.790 6.565 7.970 -0.742 0.000 1.000 0.000 -0.742 0.663 7.228 7.283 29 6.962 -8.242 6.962 8.445 -0.774 0.000 1.000 0.000 -0.774 0.710 7.672 7.681 30 7.410 -8.979 7.410 9.026 -0.895 0.000 1.000 0.000 -0.895 0.721 8.131 8.163 31 7.583 -7.814 7.583 8.967 -0.678 0.000 1.000 0.000 -0.678 0.707 8.289 8.297 32 7.646 -7.950 7.646 9.102 -0.739 0.000 1.000 0.000 -0.739 0.718 8.364 8.402 33 8.805 -8.137 8.805 10.321 -0.704 0.000 1.000 0.000 -0.704 0.812 9.617 9.610 34 8.824 -8.310 8.824 10.337 -0.748 0.000 1.000 0.000 -0.748 0.765 9.589 9.612 35 8.844 -8.344 8.844 10.389 -0.756 0.000 1.000 0.000 -0.756 0.790 9.633 9.661 36 10.000 -8.301 10.000 11.514 -0.727 0.000 1.000 0.000 -0.727 0.787 10.787 10.826 E^0_gap 4.199 E^GW_gap 5.481 DeltaE^GW_gap 1.283 k = 0.500 0.167 0.167, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.520 -14.513 -20.520 -17.849 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.424 -22.428 2 -15.768 -21.054 -15.768 -11.847 -4.944 0.000 1.000 0.000 -4.944 -1.023 -16.791 -16.878 3 -15.694 -21.347 -15.694 -11.717 -4.945 0.000 1.000 0.000 -4.945 -0.968 -16.662 -16.734 4 -15.585 -21.651 -15.585 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.472 5 -15.585 -21.651 -15.585 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.472 6 -15.584 -21.654 -15.584 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.465 -16.470 7 -13.809 -15.519 -13.809 -10.954 -4.877 0.000 1.000 0.000 -4.877 -2.022 -15.831 -15.779 8 -13.693 -15.487 -13.693 -10.849 -4.919 0.000 1.000 0.000 -4.919 -2.075 -15.768 -15.776 9 -13.386 -16.278 -13.386 -10.395 -4.945 0.000 1.000 0.000 -4.945 -1.953 -15.340 -15.258 10 -7.216 -12.837 -7.216 -4.851 -3.472 0.000 1.000 0.000 -3.472 -1.107 -8.323 -8.337 11 -7.211 -12.835 -7.211 -4.847 -3.473 0.000 1.000 0.000 -3.473 -1.109 -8.320 -8.330 12 -7.195 -12.868 -7.195 -4.824 -3.476 0.000 1.000 0.000 -3.476 -1.106 -8.300 -8.311 13 -7.056 -12.750 -7.056 -4.665 -3.514 0.000 1.000 0.000 -3.514 -1.123 -8.179 -8.176 14 -3.154 -12.969 -3.154 -0.736 -3.504 0.000 1.000 0.000 -3.504 -1.087 -4.241 -4.263 15 -2.928 -13.073 -2.928 -0.494 -3.494 0.000 1.000 0.000 -3.494 -1.060 -3.988 -4.012 16 -2.214 -12.728 -2.214 0.130 -3.498 0.000 1.000 0.000 -3.498 -1.153 -3.367 -3.402 17 -1.947 -13.216 -1.947 0.488 -3.591 0.000 1.000 0.000 -3.591 -1.156 -3.103 -3.127 18 -1.753 -13.624 -1.753 0.761 -3.644 0.000 1.000 0.000 -3.644 -1.131 -2.884 -2.893 19 -1.580 -13.645 -1.580 0.935 -3.650 0.000 1.000 0.000 -3.650 -1.135 -2.715 -2.731 20 -1.522 -13.854 -1.522 1.032 -3.688 0.000 1.000 0.000 -3.688 -1.134 -2.656 -2.660 21 -1.441 -13.872 -1.441 1.115 -3.697 0.000 1.000 0.000 -3.697 -1.141 -2.583 -2.590 22 -0.603 -14.685 -0.603 2.118 -3.518 0.000 1.000 0.000 -3.518 -0.796 -1.399 -1.400 23 3.595 -10.903 3.595 5.639 -1.557 0.000 1.000 0.000 -1.557 0.486 4.082 4.093 24 5.321 -11.218 5.321 7.403 -1.475 0.000 1.000 0.000 -1.475 0.607 5.928 5.927 25 5.431 -11.007 5.431 7.472 -1.433 0.000 1.000 0.000 -1.433 0.609 6.039 5.986 26 5.949 -7.272 5.949 7.244 -0.678 0.000 1.000 0.000 -0.678 0.617 6.566 6.591 27 6.445 -7.573 6.445 7.813 -0.709 0.000 1.000 0.000 -0.709 0.659 7.104 7.124 28 6.565 -7.790 6.565 7.970 -0.742 0.000 1.000 0.000 -0.742 0.663 7.228 7.283 29 6.962 -8.242 6.962 8.445 -0.774 0.000 1.000 0.000 -0.774 0.710 7.672 7.681 30 7.410 -8.979 7.410 9.026 -0.895 0.000 1.000 0.000 -0.895 0.721 8.131 8.163 31 7.583 -7.814 7.583 8.967 -0.678 0.000 1.000 0.000 -0.678 0.707 8.289 8.297 32 7.646 -7.950 7.646 9.102 -0.739 0.000 1.000 0.000 -0.739 0.718 8.364 8.402 33 8.805 -8.137 8.805 10.321 -0.704 0.000 1.000 0.000 -0.704 0.812 9.617 9.610 34 8.824 -8.310 8.824 10.337 -0.748 0.000 1.000 0.000 -0.748 0.765 9.589 9.612 35 8.844 -8.344 8.844 10.389 -0.756 0.000 1.000 0.000 -0.756 0.790 9.633 9.661 36 10.000 -8.301 10.000 11.514 -0.727 0.000 1.000 0.000 -0.727 0.787 10.787 10.826 E^0_gap 4.199 E^GW_gap 5.481 DeltaE^GW_gap 1.283 k = -0.333 0.167 0.167, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.521 -14.513 -20.521 -17.850 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.424 -22.429 2 -15.768 -21.053 -15.768 -11.847 -4.944 0.000 1.000 0.000 -4.944 -1.023 -16.791 -16.879 3 -15.719 -21.244 -15.719 -11.762 -4.945 0.000 1.000 0.000 -4.945 -0.988 -16.707 -16.784 4 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.472 5 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.471 6 -15.584 -21.654 -15.584 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.470 7 -13.915 -15.245 -13.915 -11.111 -4.869 0.000 1.000 0.000 -4.869 -2.065 -15.980 -15.986 8 -13.549 -15.897 -13.549 -10.628 -4.928 0.000 1.000 0.000 -4.928 -2.007 -15.556 -15.499 9 -13.387 -16.277 -13.387 -10.396 -4.944 0.000 1.000 0.000 -4.944 -1.953 -15.341 -15.259 10 -7.219 -12.826 -7.219 -4.856 -3.472 0.000 1.000 0.000 -3.472 -1.109 -8.328 -8.341 11 -7.212 -12.833 -7.212 -4.849 -3.473 0.000 1.000 0.000 -3.473 -1.110 -8.322 -8.331 12 -7.191 -12.879 -7.191 -4.818 -3.477 0.000 1.000 0.000 -3.477 -1.104 -8.296 -8.306 13 -6.913 -12.781 -6.913 -4.517 -3.506 0.000 1.000 0.000 -3.506 -1.109 -8.023 -8.021 14 -3.179 -12.943 -3.179 -0.766 -3.503 0.000 1.000 0.000 -3.503 -1.091 -4.270 -4.292 15 -2.984 -13.034 -2.984 -0.557 -3.496 0.000 1.000 0.000 -3.496 -1.069 -4.053 -4.077 16 -2.296 -12.733 -2.296 0.054 -3.466 0.000 1.000 0.000 -3.466 -1.116 -3.412 -3.445 17 -1.895 -13.285 -1.895 0.553 -3.602 0.000 1.000 0.000 -3.602 -1.154 -3.050 -3.070 18 -1.790 -13.474 -1.790 0.694 -3.624 0.000 1.000 0.000 -3.624 -1.140 -2.930 -2.945 19 -1.536 -13.804 -1.536 1.011 -3.660 0.000 1.000 0.000 -3.660 -1.113 -2.649 -2.658 20 -1.509 -13.881 -1.509 1.050 -3.693 0.000 1.000 0.000 -3.693 -1.134 -2.644 -2.648 21 -1.451 -13.893 -1.451 1.109 -3.701 0.000 1.000 0.000 -3.701 -1.141 -2.592 -2.596 22 -1.096 -14.240 -1.096 1.543 -3.528 0.000 1.000 0.000 -3.528 -0.889 -1.985 -1.993 23 4.354 -11.194 4.354 6.440 -1.557 0.000 1.000 0.000 -1.557 0.530 4.883 4.869 24 5.344 -9.173 5.344 7.021 -1.075 0.000 1.000 0.000 -1.075 0.603 5.946 5.759 25 5.395 -10.963 5.395 7.426 -1.419 0.000 1.000 0.000 -1.419 0.612 6.007 5.951 26 5.792 -9.094 5.792 7.449 -1.042 0.000 1.000 0.000 -1.042 0.615 6.407 6.540 27 6.226 -7.628 6.226 7.604 -0.734 0.000 1.000 0.000 -0.734 0.644 6.870 6.934 28 6.262 -7.416 6.262 7.597 -0.691 0.000 1.000 0.000 -0.691 0.644 6.907 6.997 29 6.864 -8.219 6.864 8.352 -0.779 0.000 1.000 0.000 -0.779 0.709 7.574 7.598 30 7.242 -8.871 7.242 8.848 -0.887 0.000 1.000 0.000 -0.887 0.719 7.961 8.002 31 7.335 -8.361 7.335 8.842 -0.785 0.000 1.000 0.000 -0.785 0.723 8.057 8.073 32 8.162 -7.989 8.162 9.614 -0.729 0.000 1.000 0.000 -0.729 0.722 8.884 8.908 33 8.834 -8.440 8.834 10.396 -0.750 0.000 1.000 0.000 -0.750 0.811 9.645 9.670 34 9.006 -8.483 9.006 10.570 -0.762 0.000 1.000 0.000 -0.762 0.802 9.808 9.830 35 9.473 -8.346 9.473 10.990 -0.723 0.000 1.000 0.000 -0.723 0.794 10.267 10.281 36 10.234 -8.332 10.234 11.758 -0.725 0.000 1.000 0.000 -0.725 0.799 11.033 11.062 E^0_gap 5.450 E^GW_gap 6.868 DeltaE^GW_gap 1.418 k = -0.333 0.167 0.167, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.521 -14.513 -20.521 -17.850 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.424 -22.429 2 -15.768 -21.053 -15.768 -11.847 -4.944 0.000 1.000 0.000 -4.944 -1.023 -16.791 -16.879 3 -15.719 -21.244 -15.719 -11.762 -4.945 0.000 1.000 0.000 -4.945 -0.988 -16.707 -16.784 4 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.472 5 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.471 6 -15.584 -21.654 -15.584 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.470 7 -13.915 -15.245 -13.915 -11.111 -4.869 0.000 1.000 0.000 -4.869 -2.065 -15.980 -15.986 8 -13.549 -15.897 -13.549 -10.628 -4.928 0.000 1.000 0.000 -4.928 -2.007 -15.556 -15.499 9 -13.387 -16.277 -13.387 -10.396 -4.944 0.000 1.000 0.000 -4.944 -1.953 -15.341 -15.259 10 -7.219 -12.826 -7.219 -4.856 -3.472 0.000 1.000 0.000 -3.472 -1.109 -8.328 -8.341 11 -7.212 -12.833 -7.212 -4.849 -3.473 0.000 1.000 0.000 -3.473 -1.110 -8.322 -8.331 12 -7.191 -12.879 -7.191 -4.818 -3.477 0.000 1.000 0.000 -3.477 -1.104 -8.296 -8.306 13 -6.913 -12.781 -6.913 -4.517 -3.506 0.000 1.000 0.000 -3.506 -1.109 -8.023 -8.021 14 -3.179 -12.943 -3.179 -0.766 -3.503 0.000 1.000 0.000 -3.503 -1.091 -4.270 -4.292 15 -2.984 -13.034 -2.984 -0.557 -3.496 0.000 1.000 0.000 -3.496 -1.069 -4.053 -4.077 16 -2.296 -12.733 -2.296 0.054 -3.466 0.000 1.000 0.000 -3.466 -1.116 -3.412 -3.445 17 -1.895 -13.285 -1.895 0.553 -3.602 0.000 1.000 0.000 -3.602 -1.154 -3.050 -3.070 18 -1.790 -13.474 -1.790 0.694 -3.624 0.000 1.000 0.000 -3.624 -1.140 -2.930 -2.945 19 -1.536 -13.804 -1.536 1.011 -3.660 0.000 1.000 0.000 -3.660 -1.113 -2.649 -2.658 20 -1.509 -13.881 -1.509 1.050 -3.693 0.000 1.000 0.000 -3.693 -1.134 -2.644 -2.648 21 -1.451 -13.893 -1.451 1.109 -3.701 0.000 1.000 0.000 -3.701 -1.141 -2.592 -2.596 22 -1.096 -14.240 -1.096 1.543 -3.528 0.000 1.000 0.000 -3.528 -0.889 -1.985 -1.993 23 4.354 -11.194 4.354 6.440 -1.557 0.000 1.000 0.000 -1.557 0.530 4.883 4.869 24 5.344 -9.173 5.344 7.021 -1.075 0.000 1.000 0.000 -1.075 0.603 5.946 5.759 25 5.395 -10.963 5.395 7.426 -1.419 0.000 1.000 0.000 -1.419 0.612 6.007 5.951 26 5.792 -9.094 5.792 7.449 -1.042 0.000 1.000 0.000 -1.042 0.615 6.407 6.540 27 6.226 -7.628 6.226 7.604 -0.734 0.000 1.000 0.000 -0.734 0.644 6.870 6.934 28 6.262 -7.416 6.262 7.597 -0.691 0.000 1.000 0.000 -0.691 0.644 6.907 6.997 29 6.864 -8.219 6.864 8.352 -0.779 0.000 1.000 0.000 -0.779 0.709 7.574 7.598 30 7.242 -8.871 7.242 8.848 -0.887 0.000 1.000 0.000 -0.887 0.719 7.961 8.002 31 7.335 -8.361 7.335 8.842 -0.785 0.000 1.000 0.000 -0.785 0.723 8.057 8.073 32 8.162 -7.989 8.162 9.614 -0.729 0.000 1.000 0.000 -0.729 0.722 8.884 8.908 33 8.834 -8.440 8.834 10.396 -0.750 0.000 1.000 0.000 -0.750 0.811 9.645 9.670 34 9.006 -8.483 9.006 10.570 -0.762 0.000 1.000 0.000 -0.762 0.802 9.808 9.830 35 9.473 -8.346 9.473 10.990 -0.723 0.000 1.000 0.000 -0.723 0.794 10.267 10.281 36 10.234 -8.332 10.234 11.758 -0.725 0.000 1.000 0.000 -0.725 0.799 11.033 11.062 E^0_gap 5.450 E^GW_gap 6.868 DeltaE^GW_gap 1.418 k = -0.167 0.167 0.167, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.522 -14.511 -20.522 -17.851 -4.574 0.000 1.000 0.000 -4.574 -1.904 -22.425 -22.430 2 -15.768 -21.053 -15.768 -11.847 -4.944 0.000 1.000 0.000 -4.944 -1.024 -16.792 -16.879 3 -15.768 -21.053 -15.768 -11.847 -4.944 0.000 1.000 0.000 -4.944 -1.024 -16.792 -16.879 4 -15.585 -21.654 -15.585 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.472 5 -15.585 -21.654 -15.585 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.472 6 -15.585 -21.654 -15.585 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.472 7 -13.999 -15.125 -13.999 -11.217 -4.855 0.000 1.000 0.000 -4.855 -2.073 -16.073 -16.088 8 -13.388 -16.274 -13.388 -10.398 -4.944 0.000 1.000 0.000 -4.944 -1.953 -15.342 -15.261 9 -13.388 -16.274 -13.388 -10.398 -4.944 0.000 1.000 0.000 -4.944 -1.953 -15.342 -15.261 10 -7.215 -12.829 -7.215 -4.852 -3.473 0.000 1.000 0.000 -3.473 -1.110 -8.325 -8.337 11 -7.215 -12.829 -7.215 -4.852 -3.473 0.000 1.000 0.000 -3.473 -1.110 -8.325 -8.337 12 -7.192 -12.877 -7.192 -4.819 -3.478 0.000 1.000 0.000 -3.478 -1.105 -8.297 -8.309 13 -6.557 -12.897 -6.557 -4.141 -3.485 0.000 1.000 0.000 -3.485 -1.069 -7.626 -7.625 14 -3.225 -12.896 -3.225 -0.822 -3.502 0.000 1.000 0.000 -3.502 -1.099 -4.324 -4.345 15 -3.225 -12.896 -3.225 -0.822 -3.502 0.000 1.000 0.000 -3.502 -1.099 -4.324 -4.345 16 -2.714 -12.692 -2.714 -0.357 -3.388 0.000 1.000 0.000 -3.388 -1.031 -3.745 -3.775 17 -1.767 -13.465 -1.767 0.714 -3.633 0.000 1.000 0.000 -3.633 -1.152 -2.919 -2.932 18 -1.767 -13.465 -1.767 0.714 -3.633 0.000 1.000 0.000 -3.633 -1.152 -2.919 -2.932 19 -1.543 -13.813 -1.543 1.011 -3.595 0.000 1.000 0.000 -3.595 -1.041 -2.584 -2.655 20 -1.506 -13.830 -1.506 1.042 -3.697 0.000 1.000 0.000 -3.697 -1.149 -2.655 -2.605 21 -1.477 -13.990 -1.477 1.104 -3.706 0.000 1.000 0.000 -3.706 -1.125 -2.602 -2.605 22 -1.477 -13.990 -1.477 1.104 -3.706 0.000 1.000 0.000 -3.706 -1.125 -2.602 -2.599 23 4.903 -7.191 4.903 6.187 -0.701 0.000 1.000 0.000 -0.701 0.582 5.485 5.439 24 5.555 -9.514 5.555 7.302 -1.128 0.000 1.000 0.000 -1.128 0.620 6.175 5.901 25 5.555 -9.514 5.555 7.302 -1.128 0.000 1.000 0.000 -1.128 0.620 6.175 5.901 26 5.894 -10.608 5.894 7.854 -1.326 0.000 1.000 0.000 -1.326 0.634 6.528 6.536 27 5.971 -8.837 5.971 7.587 -0.988 0.000 1.000 0.000 -0.988 0.628 6.599 6.811 28 5.971 -8.837 5.971 7.587 -0.988 0.000 1.000 0.000 -0.988 0.628 6.599 6.811 29 6.762 -8.572 6.762 8.321 -0.855 0.000 1.000 0.000 -0.855 0.705 7.466 7.559 30 6.762 -8.572 6.762 8.321 -0.855 0.000 1.000 0.000 -0.855 0.705 7.466 7.559 31 7.101 -8.606 7.101 8.655 -0.854 0.000 1.000 0.000 -0.854 0.699 7.800 7.856 32 8.495 -8.758 8.495 10.115 -0.829 0.000 1.000 0.000 -0.829 0.791 9.286 9.324 33 9.338 -8.936 9.338 10.989 -0.803 0.000 1.000 0.000 -0.803 0.848 10.186 10.197 34 9.338 -8.936 9.338 10.989 -0.803 0.000 1.000 0.000 -0.803 0.848 10.186 10.197 35 9.981 -7.889 9.981 11.419 -0.649 0.000 1.000 0.000 -0.649 0.789 10.770 10.796 36 10.358 -8.550 10.358 11.897 -0.740 0.000 1.000 0.000 -0.740 0.799 11.157 11.176 37 10.358 -8.550 10.358 11.897 -0.740 0.000 1.000 0.000 -0.740 0.799 11.157 11.176 E^0_gap 6.380 E^GW_gap 8.087 DeltaE^GW_gap 1.707 k = -0.167 0.167 0.167, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.522 -14.511 -20.522 -17.851 -4.574 0.000 1.000 0.000 -4.574 -1.904 -22.425 -22.430 2 -15.768 -21.053 -15.768 -11.847 -4.944 0.000 1.000 0.000 -4.944 -1.024 -16.792 -16.879 3 -15.768 -21.053 -15.768 -11.847 -4.944 0.000 1.000 0.000 -4.944 -1.024 -16.792 -16.879 4 -15.585 -21.654 -15.585 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.472 5 -15.585 -21.654 -15.585 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.472 6 -15.585 -21.654 -15.585 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.472 7 -13.999 -15.125 -13.999 -11.217 -4.855 0.000 1.000 0.000 -4.855 -2.073 -16.073 -16.088 8 -13.388 -16.274 -13.388 -10.398 -4.944 0.000 1.000 0.000 -4.944 -1.953 -15.342 -15.261 9 -13.388 -16.274 -13.388 -10.398 -4.944 0.000 1.000 0.000 -4.944 -1.953 -15.342 -15.261 10 -7.215 -12.829 -7.215 -4.852 -3.473 0.000 1.000 0.000 -3.473 -1.110 -8.325 -8.337 11 -7.215 -12.829 -7.215 -4.852 -3.473 0.000 1.000 0.000 -3.473 -1.110 -8.325 -8.337 12 -7.192 -12.877 -7.192 -4.819 -3.478 0.000 1.000 0.000 -3.478 -1.105 -8.297 -8.309 13 -6.557 -12.897 -6.557 -4.141 -3.485 0.000 1.000 0.000 -3.485 -1.069 -7.626 -7.625 14 -3.225 -12.896 -3.225 -0.822 -3.502 0.000 1.000 0.000 -3.502 -1.099 -4.324 -4.345 15 -3.225 -12.896 -3.225 -0.822 -3.502 0.000 1.000 0.000 -3.502 -1.099 -4.324 -4.345 16 -2.714 -12.692 -2.714 -0.357 -3.388 0.000 1.000 0.000 -3.388 -1.031 -3.745 -3.775 17 -1.767 -13.465 -1.767 0.714 -3.633 0.000 1.000 0.000 -3.633 -1.152 -2.919 -2.932 18 -1.767 -13.465 -1.767 0.714 -3.633 0.000 1.000 0.000 -3.633 -1.152 -2.919 -2.932 19 -1.543 -13.813 -1.543 1.011 -3.595 0.000 1.000 0.000 -3.595 -1.041 -2.584 -2.655 20 -1.506 -13.830 -1.506 1.042 -3.697 0.000 1.000 0.000 -3.697 -1.149 -2.655 -2.605 21 -1.477 -13.990 -1.477 1.104 -3.706 0.000 1.000 0.000 -3.706 -1.125 -2.602 -2.605 22 -1.477 -13.990 -1.477 1.104 -3.706 0.000 1.000 0.000 -3.706 -1.125 -2.602 -2.599 23 4.903 -7.191 4.903 6.187 -0.701 0.000 1.000 0.000 -0.701 0.582 5.485 5.439 24 5.555 -9.514 5.555 7.302 -1.128 0.000 1.000 0.000 -1.128 0.620 6.175 5.901 25 5.555 -9.514 5.555 7.302 -1.128 0.000 1.000 0.000 -1.128 0.620 6.175 5.901 26 5.894 -10.608 5.894 7.854 -1.326 0.000 1.000 0.000 -1.326 0.634 6.528 6.536 27 5.971 -8.837 5.971 7.587 -0.988 0.000 1.000 0.000 -0.988 0.628 6.599 6.811 28 5.971 -8.837 5.971 7.587 -0.988 0.000 1.000 0.000 -0.988 0.628 6.599 6.811 29 6.762 -8.572 6.762 8.321 -0.855 0.000 1.000 0.000 -0.855 0.705 7.466 7.559 30 6.762 -8.572 6.762 8.321 -0.855 0.000 1.000 0.000 -0.855 0.705 7.466 7.559 31 7.101 -8.606 7.101 8.655 -0.854 0.000 1.000 0.000 -0.854 0.699 7.800 7.856 32 8.495 -8.758 8.495 10.115 -0.829 0.000 1.000 0.000 -0.829 0.791 9.286 9.324 33 9.338 -8.936 9.338 10.989 -0.803 0.000 1.000 0.000 -0.803 0.848 10.186 10.197 34 9.338 -8.936 9.338 10.989 -0.803 0.000 1.000 0.000 -0.803 0.848 10.186 10.197 35 9.981 -7.889 9.981 11.419 -0.649 0.000 1.000 0.000 -0.649 0.789 10.770 10.796 36 10.358 -8.550 10.358 11.897 -0.740 0.000 1.000 0.000 -0.740 0.799 11.157 11.176 37 10.358 -8.550 10.358 11.897 -0.740 0.000 1.000 0.000 -0.740 0.799 11.157 11.176 E^0_gap 6.380 E^GW_gap 8.087 DeltaE^GW_gap 1.707 k = 0.333 0.333 0.167, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.520 -14.514 -20.520 -17.849 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.423 -22.428 2 -15.744 -21.140 -15.744 -11.807 -4.944 0.000 1.000 0.000 -4.944 -1.007 -16.752 -16.837 3 -15.691 -21.376 -15.691 -11.709 -4.945 0.000 1.000 0.000 -4.945 -0.963 -16.654 -16.709 4 -15.586 -21.650 -15.586 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.472 5 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.471 6 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.469 7 -13.848 -15.311 -13.848 -11.034 -4.883 0.000 1.000 0.000 -4.883 -2.068 -15.916 -15.925 8 -13.591 -15.776 -13.591 -10.692 -4.927 0.000 1.000 0.000 -4.927 -2.029 -15.619 -15.578 9 -13.480 -16.074 -13.480 -10.526 -4.934 0.000 1.000 0.000 -4.934 -1.980 -15.460 -15.388 10 -7.251 -12.656 -7.251 -4.877 -3.520 0.000 1.000 0.000 -3.520 -1.146 -8.397 -8.395 11 -7.229 -12.803 -7.229 -4.871 -3.469 0.000 1.000 0.000 -3.469 -1.111 -8.340 -8.354 12 -7.221 -12.811 -7.221 -4.860 -3.470 0.000 1.000 0.000 -3.470 -1.110 -8.330 -8.343 13 -7.195 -12.862 -7.195 -4.825 -3.475 0.000 1.000 0.000 -3.475 -1.105 -8.300 -8.311 14 -3.045 -13.080 -3.045 -0.607 -3.511 0.000 1.000 0.000 -3.511 -1.073 -4.118 -4.138 15 -2.403 -13.541 -2.403 0.113 -3.562 0.000 1.000 0.000 -3.562 -1.047 -3.450 -3.475 16 -2.281 -12.697 -2.281 0.059 -3.488 0.000 1.000 0.000 -3.488 -1.148 -3.429 -3.463 17 -1.976 -13.197 -1.976 0.457 -3.581 0.000 1.000 0.000 -3.581 -1.148 -3.124 -3.147 18 -1.873 -13.432 -1.873 0.605 -3.615 0.000 1.000 0.000 -3.615 -1.137 -3.010 -3.023 19 -1.527 -13.766 -1.527 1.011 -3.663 0.000 1.000 0.000 -3.663 -1.125 -2.652 -2.664 20 -1.470 -13.942 -1.470 1.101 -3.697 0.000 1.000 0.000 -3.697 -1.126 -2.596 -2.595 21 -1.323 -14.079 -1.323 1.272 -3.726 0.000 1.000 0.000 -3.726 -1.131 -2.455 -2.456 22 -0.727 -14.202 -0.727 1.908 -3.421 0.000 1.000 0.000 -3.421 -0.786 -1.513 -1.526 23 4.093 -11.038 4.093 6.155 -1.539 0.000 1.000 0.000 -1.539 0.523 4.616 4.626 24 4.194 -11.053 4.194 6.254 -1.539 0.000 1.000 0.000 -1.539 0.521 4.715 4.711 25 5.191 -10.572 5.191 7.148 -1.353 0.000 1.000 0.000 -1.353 0.603 5.795 5.724 26 5.999 -7.671 5.999 7.369 -0.751 0.000 1.000 0.000 -0.751 0.619 6.618 6.690 27 6.483 -7.747 6.483 7.877 -0.734 0.000 1.000 0.000 -0.734 0.660 7.143 7.174 28 6.588 -7.616 6.588 7.958 -0.703 0.000 1.000 0.000 -0.703 0.666 7.254 7.253 29 7.143 -8.503 7.143 8.673 -0.824 0.000 1.000 0.000 -0.824 0.706 7.849 7.885 30 7.178 -8.379 7.178 8.697 -0.802 0.000 1.000 0.000 -0.802 0.717 7.895 7.927 31 7.279 -8.528 7.279 8.813 -0.815 0.000 1.000 0.000 -0.815 0.719 7.998 8.031 32 8.055 -7.455 8.055 9.405 -0.658 0.000 1.000 0.000 -0.658 0.692 8.747 8.771 33 8.879 -8.279 8.879 10.409 -0.743 0.000 1.000 0.000 -0.743 0.788 9.666 9.690 34 9.037 -8.319 9.037 10.539 -0.744 0.000 1.000 0.000 -0.744 0.759 9.795 9.815 35 9.577 -8.151 9.577 11.074 -0.689 0.000 1.000 0.000 -0.689 0.808 10.385 10.395 36 9.717 -8.045 9.717 11.179 -0.679 0.000 1.000 0.000 -0.679 0.784 10.501 10.517 E^0_gap 4.820 E^GW_gap 6.129 DeltaE^GW_gap 1.309 k = 0.333 0.333 0.167, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.520 -14.514 -20.520 -17.849 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.423 -22.428 2 -15.744 -21.140 -15.744 -11.807 -4.944 0.000 1.000 0.000 -4.944 -1.007 -16.752 -16.837 3 -15.691 -21.376 -15.691 -11.709 -4.945 0.000 1.000 0.000 -4.945 -0.963 -16.654 -16.709 4 -15.586 -21.650 -15.586 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.472 5 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.471 6 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.469 7 -13.848 -15.311 -13.848 -11.034 -4.883 0.000 1.000 0.000 -4.883 -2.068 -15.916 -15.925 8 -13.591 -15.776 -13.591 -10.692 -4.927 0.000 1.000 0.000 -4.927 -2.029 -15.619 -15.578 9 -13.480 -16.074 -13.480 -10.526 -4.934 0.000 1.000 0.000 -4.934 -1.980 -15.460 -15.388 10 -7.251 -12.656 -7.251 -4.877 -3.520 0.000 1.000 0.000 -3.520 -1.146 -8.397 -8.395 11 -7.229 -12.803 -7.229 -4.871 -3.469 0.000 1.000 0.000 -3.469 -1.111 -8.340 -8.354 12 -7.221 -12.811 -7.221 -4.860 -3.470 0.000 1.000 0.000 -3.470 -1.110 -8.330 -8.343 13 -7.195 -12.862 -7.195 -4.825 -3.475 0.000 1.000 0.000 -3.475 -1.105 -8.300 -8.311 14 -3.045 -13.080 -3.045 -0.607 -3.511 0.000 1.000 0.000 -3.511 -1.073 -4.118 -4.138 15 -2.403 -13.541 -2.403 0.113 -3.562 0.000 1.000 0.000 -3.562 -1.047 -3.450 -3.475 16 -2.281 -12.697 -2.281 0.059 -3.488 0.000 1.000 0.000 -3.488 -1.148 -3.429 -3.463 17 -1.976 -13.197 -1.976 0.457 -3.581 0.000 1.000 0.000 -3.581 -1.148 -3.124 -3.147 18 -1.873 -13.432 -1.873 0.605 -3.615 0.000 1.000 0.000 -3.615 -1.137 -3.010 -3.023 19 -1.527 -13.766 -1.527 1.011 -3.663 0.000 1.000 0.000 -3.663 -1.125 -2.652 -2.664 20 -1.470 -13.942 -1.470 1.101 -3.697 0.000 1.000 0.000 -3.697 -1.126 -2.596 -2.595 21 -1.323 -14.079 -1.323 1.272 -3.726 0.000 1.000 0.000 -3.726 -1.131 -2.455 -2.456 22 -0.727 -14.202 -0.727 1.908 -3.421 0.000 1.000 0.000 -3.421 -0.786 -1.513 -1.526 23 4.093 -11.038 4.093 6.155 -1.539 0.000 1.000 0.000 -1.539 0.523 4.616 4.626 24 4.194 -11.053 4.194 6.254 -1.539 0.000 1.000 0.000 -1.539 0.521 4.715 4.711 25 5.191 -10.572 5.191 7.148 -1.353 0.000 1.000 0.000 -1.353 0.603 5.795 5.724 26 5.999 -7.671 5.999 7.369 -0.751 0.000 1.000 0.000 -0.751 0.619 6.618 6.690 27 6.483 -7.747 6.483 7.877 -0.734 0.000 1.000 0.000 -0.734 0.660 7.143 7.174 28 6.588 -7.616 6.588 7.958 -0.703 0.000 1.000 0.000 -0.703 0.666 7.254 7.253 29 7.143 -8.503 7.143 8.673 -0.824 0.000 1.000 0.000 -0.824 0.706 7.849 7.885 30 7.178 -8.379 7.178 8.697 -0.802 0.000 1.000 0.000 -0.802 0.717 7.895 7.927 31 7.279 -8.528 7.279 8.813 -0.815 0.000 1.000 0.000 -0.815 0.719 7.998 8.031 32 8.055 -7.455 8.055 9.405 -0.658 0.000 1.000 0.000 -0.658 0.692 8.747 8.771 33 8.879 -8.279 8.879 10.409 -0.743 0.000 1.000 0.000 -0.743 0.788 9.666 9.690 34 9.037 -8.319 9.037 10.539 -0.744 0.000 1.000 0.000 -0.744 0.759 9.795 9.815 35 9.577 -8.151 9.577 11.074 -0.689 0.000 1.000 0.000 -0.689 0.808 10.385 10.395 36 9.717 -8.045 9.717 11.179 -0.679 0.000 1.000 0.000 -0.679 0.784 10.501 10.517 E^0_gap 4.820 E^GW_gap 6.129 DeltaE^GW_gap 1.309 k = 0.500 0.333 0.167, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.520 -14.515 -20.520 -17.848 -4.575 0.000 1.000 0.000 -4.575 -1.903 -22.423 -22.427 2 -15.740 -21.155 -15.740 -11.800 -4.944 0.000 1.000 0.000 -4.944 -1.004 -16.745 -16.830 3 -15.668 -21.481 -15.668 -11.666 -4.946 0.000 1.000 0.000 -4.946 -0.944 -16.612 -16.649 4 -15.586 -21.649 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.468 -16.472 5 -15.585 -21.651 -15.585 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.471 6 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.470 7 -13.757 -15.509 -13.757 -10.906 -4.894 0.000 1.000 0.000 -4.894 -2.043 -15.800 -15.777 8 -13.694 -15.487 -13.694 -10.849 -4.919 0.000 1.000 0.000 -4.919 -2.075 -15.768 -15.776 9 -13.503 -16.024 -13.503 -10.559 -4.931 0.000 1.000 0.000 -4.931 -1.986 -15.490 -15.420 10 -7.387 -12.602 -7.387 -5.022 -3.524 0.000 1.000 0.000 -3.524 -1.159 -8.546 -8.544 11 -7.230 -12.802 -7.230 -4.872 -3.468 0.000 1.000 0.000 -3.468 -1.110 -8.340 -8.354 12 -7.229 -12.803 -7.229 -4.870 -3.469 0.000 1.000 0.000 -3.469 -1.111 -8.339 -8.354 13 -7.200 -12.857 -7.200 -4.831 -3.475 0.000 1.000 0.000 -3.475 -1.106 -8.306 -8.318 14 -3.006 -13.139 -3.006 -0.557 -3.516 0.000 1.000 0.000 -3.516 -1.066 -4.073 -4.092 15 -2.272 -12.716 -2.272 0.070 -3.505 0.000 1.000 0.000 -3.505 -1.163 -3.435 -3.471 16 -2.227 -13.546 -2.227 0.285 -3.565 0.000 1.000 0.000 -3.565 -1.054 -3.281 -3.323 17 -1.996 -13.175 -1.996 0.433 -3.584 0.000 1.000 0.000 -3.584 -1.155 -3.150 -3.174 18 -1.844 -13.690 -1.844 0.685 -3.634 0.000 1.000 0.000 -3.634 -1.105 -2.950 -2.946 19 -1.542 -13.681 -1.542 0.980 -3.656 0.000 1.000 0.000 -3.656 -1.135 -2.677 -2.692 20 -1.490 -13.911 -1.490 1.076 -3.689 0.000 1.000 0.000 -3.689 -1.124 -2.613 -2.608 21 -1.283 -14.097 -1.283 1.315 -3.731 0.000 1.000 0.000 -3.731 -1.133 -2.417 -2.422 22 -0.271 -14.610 -0.271 2.437 -3.443 0.000 1.000 0.000 -3.443 -0.736 -1.007 -1.011 23 3.353 -10.601 3.353 5.341 -1.506 0.000 1.000 0.000 -1.506 0.482 3.835 3.841 24 4.050 -10.994 4.050 6.101 -1.535 0.000 1.000 0.000 -1.535 0.517 4.567 4.575 25 5.109 -10.716 5.109 7.094 -1.387 0.000 1.000 0.000 -1.387 0.599 5.708 5.670 26 6.274 -7.382 6.274 7.586 -0.680 0.000 1.000 0.000 -0.680 0.632 6.906 6.924 27 6.589 -8.357 6.589 8.092 -0.830 0.000 1.000 0.000 -0.830 0.672 7.262 7.317 28 6.801 -7.702 6.801 8.187 -0.707 0.000 1.000 0.000 -0.707 0.679 7.480 7.489 29 7.047 -8.541 7.047 8.586 -0.834 0.000 1.000 0.000 -0.834 0.705 7.752 7.773 30 7.084 -8.281 7.084 8.570 -0.784 0.000 1.000 0.000 -0.784 0.702 7.786 7.796 31 7.512 -7.995 7.512 8.943 -0.718 0.000 1.000 0.000 -0.718 0.713 8.225 8.247 32 7.987 -7.644 7.987 9.388 -0.700 0.000 1.000 0.000 -0.700 0.700 8.687 8.728 33 8.671 -8.036 8.671 10.119 -0.713 0.000 1.000 0.000 -0.713 0.736 9.407 9.426 34 9.022 -8.166 9.022 10.523 -0.731 0.000 1.000 0.000 -0.731 0.770 9.792 9.819 35 9.324 -7.935 9.324 10.790 -0.668 0.000 1.000 0.000 -0.668 0.797 10.121 10.136 36 9.732 -7.930 9.732 11.178 -0.663 0.000 1.000 0.000 -0.663 0.783 10.515 10.530 E^0_gap 3.624 E^GW_gap 4.842 DeltaE^GW_gap 1.218 k = 0.500 0.333 0.167, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.520 -14.515 -20.520 -17.848 -4.575 0.000 1.000 0.000 -4.575 -1.903 -22.423 -22.427 2 -15.740 -21.155 -15.740 -11.800 -4.944 0.000 1.000 0.000 -4.944 -1.004 -16.745 -16.830 3 -15.668 -21.481 -15.668 -11.666 -4.946 0.000 1.000 0.000 -4.946 -0.944 -16.612 -16.649 4 -15.586 -21.649 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.468 -16.472 5 -15.585 -21.651 -15.585 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.471 6 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.470 7 -13.757 -15.509 -13.757 -10.906 -4.894 0.000 1.000 0.000 -4.894 -2.043 -15.800 -15.777 8 -13.694 -15.487 -13.694 -10.849 -4.919 0.000 1.000 0.000 -4.919 -2.075 -15.768 -15.776 9 -13.503 -16.024 -13.503 -10.559 -4.931 0.000 1.000 0.000 -4.931 -1.986 -15.490 -15.420 10 -7.387 -12.602 -7.387 -5.022 -3.524 0.000 1.000 0.000 -3.524 -1.159 -8.546 -8.544 11 -7.230 -12.802 -7.230 -4.872 -3.468 0.000 1.000 0.000 -3.468 -1.110 -8.340 -8.354 12 -7.229 -12.803 -7.229 -4.870 -3.469 0.000 1.000 0.000 -3.469 -1.111 -8.339 -8.354 13 -7.200 -12.857 -7.200 -4.831 -3.475 0.000 1.000 0.000 -3.475 -1.106 -8.306 -8.318 14 -3.006 -13.139 -3.006 -0.557 -3.516 0.000 1.000 0.000 -3.516 -1.066 -4.073 -4.092 15 -2.272 -12.716 -2.272 0.070 -3.505 0.000 1.000 0.000 -3.505 -1.163 -3.435 -3.471 16 -2.227 -13.546 -2.227 0.285 -3.565 0.000 1.000 0.000 -3.565 -1.054 -3.281 -3.323 17 -1.996 -13.175 -1.996 0.433 -3.584 0.000 1.000 0.000 -3.584 -1.155 -3.150 -3.174 18 -1.844 -13.690 -1.844 0.685 -3.634 0.000 1.000 0.000 -3.634 -1.105 -2.950 -2.946 19 -1.542 -13.681 -1.542 0.980 -3.656 0.000 1.000 0.000 -3.656 -1.135 -2.677 -2.692 20 -1.490 -13.911 -1.490 1.076 -3.689 0.000 1.000 0.000 -3.689 -1.124 -2.613 -2.608 21 -1.283 -14.097 -1.283 1.315 -3.731 0.000 1.000 0.000 -3.731 -1.133 -2.417 -2.422 22 -0.271 -14.610 -0.271 2.437 -3.443 0.000 1.000 0.000 -3.443 -0.736 -1.007 -1.011 23 3.353 -10.601 3.353 5.341 -1.506 0.000 1.000 0.000 -1.506 0.482 3.835 3.841 24 4.050 -10.994 4.050 6.101 -1.535 0.000 1.000 0.000 -1.535 0.517 4.567 4.575 25 5.109 -10.716 5.109 7.094 -1.387 0.000 1.000 0.000 -1.387 0.599 5.708 5.670 26 6.274 -7.382 6.274 7.586 -0.680 0.000 1.000 0.000 -0.680 0.632 6.906 6.924 27 6.589 -8.357 6.589 8.092 -0.830 0.000 1.000 0.000 -0.830 0.672 7.262 7.317 28 6.801 -7.702 6.801 8.187 -0.707 0.000 1.000 0.000 -0.707 0.679 7.480 7.489 29 7.047 -8.541 7.047 8.586 -0.834 0.000 1.000 0.000 -0.834 0.705 7.752 7.773 30 7.084 -8.281 7.084 8.570 -0.784 0.000 1.000 0.000 -0.784 0.702 7.786 7.796 31 7.512 -7.995 7.512 8.943 -0.718 0.000 1.000 0.000 -0.718 0.713 8.225 8.247 32 7.987 -7.644 7.987 9.388 -0.700 0.000 1.000 0.000 -0.700 0.700 8.687 8.728 33 8.671 -8.036 8.671 10.119 -0.713 0.000 1.000 0.000 -0.713 0.736 9.407 9.426 34 9.022 -8.166 9.022 10.523 -0.731 0.000 1.000 0.000 -0.731 0.770 9.792 9.819 35 9.324 -7.935 9.324 10.790 -0.668 0.000 1.000 0.000 -0.668 0.797 10.121 10.136 36 9.732 -7.930 9.732 11.178 -0.663 0.000 1.000 0.000 -0.663 0.783 10.515 10.530 E^0_gap 3.624 E^GW_gap 4.842 DeltaE^GW_gap 1.218 k = -0.333 0.333 0.167, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.520 -14.514 -20.520 -17.849 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.423 -22.428 2 -15.744 -21.140 -15.744 -11.807 -4.944 0.000 1.000 0.000 -4.944 -1.007 -16.752 -16.837 3 -15.691 -21.376 -15.691 -11.709 -4.945 0.000 1.000 0.000 -4.945 -0.963 -16.654 -16.709 4 -15.586 -21.650 -15.586 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.472 5 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.471 6 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.469 7 -13.848 -15.311 -13.848 -11.034 -4.883 0.000 1.000 0.000 -4.883 -2.068 -15.916 -15.925 8 -13.591 -15.776 -13.591 -10.692 -4.927 0.000 1.000 0.000 -4.927 -2.029 -15.619 -15.578 9 -13.480 -16.074 -13.480 -10.526 -4.934 0.000 1.000 0.000 -4.934 -1.980 -15.460 -15.388 10 -7.251 -12.656 -7.251 -4.877 -3.520 0.000 1.000 0.000 -3.520 -1.146 -8.397 -8.395 11 -7.229 -12.803 -7.229 -4.871 -3.469 0.000 1.000 0.000 -3.469 -1.111 -8.340 -8.354 12 -7.221 -12.811 -7.221 -4.860 -3.470 0.000 1.000 0.000 -3.470 -1.110 -8.330 -8.343 13 -7.195 -12.862 -7.195 -4.825 -3.475 0.000 1.000 0.000 -3.475 -1.105 -8.300 -8.311 14 -3.045 -13.080 -3.045 -0.607 -3.511 0.000 1.000 0.000 -3.511 -1.073 -4.118 -4.138 15 -2.403 -13.541 -2.403 0.113 -3.562 0.000 1.000 0.000 -3.562 -1.047 -3.450 -3.475 16 -2.281 -12.697 -2.281 0.059 -3.488 0.000 1.000 0.000 -3.488 -1.148 -3.429 -3.463 17 -1.976 -13.197 -1.976 0.457 -3.581 0.000 1.000 0.000 -3.581 -1.148 -3.124 -3.147 18 -1.873 -13.432 -1.873 0.605 -3.615 0.000 1.000 0.000 -3.615 -1.137 -3.010 -3.023 19 -1.527 -13.766 -1.527 1.011 -3.663 0.000 1.000 0.000 -3.663 -1.125 -2.652 -2.664 20 -1.470 -13.942 -1.470 1.101 -3.697 0.000 1.000 0.000 -3.697 -1.126 -2.596 -2.595 21 -1.323 -14.079 -1.323 1.272 -3.726 0.000 1.000 0.000 -3.726 -1.131 -2.455 -2.456 22 -0.727 -14.202 -0.727 1.908 -3.421 0.000 1.000 0.000 -3.421 -0.786 -1.513 -1.526 23 4.093 -11.038 4.093 6.155 -1.539 0.000 1.000 0.000 -1.539 0.523 4.616 4.626 24 4.194 -11.053 4.194 6.254 -1.539 0.000 1.000 0.000 -1.539 0.521 4.715 4.711 25 5.191 -10.572 5.191 7.148 -1.353 0.000 1.000 0.000 -1.353 0.603 5.795 5.724 26 5.999 -7.671 5.999 7.369 -0.751 0.000 1.000 0.000 -0.751 0.619 6.618 6.690 27 6.483 -7.747 6.483 7.877 -0.734 0.000 1.000 0.000 -0.734 0.660 7.143 7.174 28 6.588 -7.616 6.588 7.958 -0.703 0.000 1.000 0.000 -0.703 0.666 7.254 7.253 29 7.143 -8.503 7.143 8.673 -0.824 0.000 1.000 0.000 -0.824 0.706 7.849 7.885 30 7.178 -8.379 7.178 8.697 -0.802 0.000 1.000 0.000 -0.802 0.717 7.895 7.927 31 7.279 -8.528 7.279 8.813 -0.815 0.000 1.000 0.000 -0.815 0.719 7.998 8.031 32 8.055 -7.455 8.055 9.405 -0.658 0.000 1.000 0.000 -0.658 0.692 8.747 8.771 33 8.879 -8.279 8.879 10.409 -0.743 0.000 1.000 0.000 -0.743 0.788 9.666 9.690 34 9.037 -8.319 9.037 10.539 -0.744 0.000 1.000 0.000 -0.744 0.759 9.795 9.815 35 9.577 -8.151 9.577 11.074 -0.689 0.000 1.000 0.000 -0.689 0.808 10.385 10.395 36 9.717 -8.045 9.717 11.179 -0.679 0.000 1.000 0.000 -0.679 0.784 10.501 10.517 E^0_gap 4.820 E^GW_gap 6.129 DeltaE^GW_gap 1.309 k = -0.333 0.333 0.167, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.520 -14.514 -20.520 -17.849 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.423 -22.428 2 -15.744 -21.140 -15.744 -11.807 -4.944 0.000 1.000 0.000 -4.944 -1.007 -16.752 -16.837 3 -15.691 -21.376 -15.691 -11.709 -4.945 0.000 1.000 0.000 -4.945 -0.963 -16.654 -16.709 4 -15.586 -21.650 -15.586 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.472 5 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.471 6 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.469 7 -13.848 -15.311 -13.848 -11.034 -4.883 0.000 1.000 0.000 -4.883 -2.068 -15.916 -15.925 8 -13.591 -15.776 -13.591 -10.692 -4.927 0.000 1.000 0.000 -4.927 -2.029 -15.619 -15.578 9 -13.480 -16.074 -13.480 -10.526 -4.934 0.000 1.000 0.000 -4.934 -1.980 -15.460 -15.388 10 -7.251 -12.656 -7.251 -4.877 -3.520 0.000 1.000 0.000 -3.520 -1.146 -8.397 -8.395 11 -7.229 -12.803 -7.229 -4.871 -3.469 0.000 1.000 0.000 -3.469 -1.111 -8.340 -8.354 12 -7.221 -12.811 -7.221 -4.860 -3.470 0.000 1.000 0.000 -3.470 -1.110 -8.330 -8.343 13 -7.195 -12.862 -7.195 -4.825 -3.475 0.000 1.000 0.000 -3.475 -1.105 -8.300 -8.311 14 -3.045 -13.080 -3.045 -0.607 -3.511 0.000 1.000 0.000 -3.511 -1.073 -4.118 -4.138 15 -2.403 -13.541 -2.403 0.113 -3.562 0.000 1.000 0.000 -3.562 -1.047 -3.450 -3.475 16 -2.281 -12.697 -2.281 0.059 -3.488 0.000 1.000 0.000 -3.488 -1.148 -3.429 -3.463 17 -1.976 -13.197 -1.976 0.457 -3.581 0.000 1.000 0.000 -3.581 -1.148 -3.124 -3.147 18 -1.873 -13.432 -1.873 0.605 -3.615 0.000 1.000 0.000 -3.615 -1.137 -3.010 -3.023 19 -1.527 -13.766 -1.527 1.011 -3.663 0.000 1.000 0.000 -3.663 -1.125 -2.652 -2.664 20 -1.470 -13.942 -1.470 1.101 -3.697 0.000 1.000 0.000 -3.697 -1.126 -2.596 -2.595 21 -1.323 -14.079 -1.323 1.272 -3.726 0.000 1.000 0.000 -3.726 -1.131 -2.455 -2.456 22 -0.727 -14.202 -0.727 1.908 -3.421 0.000 1.000 0.000 -3.421 -0.786 -1.513 -1.526 23 4.093 -11.038 4.093 6.155 -1.539 0.000 1.000 0.000 -1.539 0.523 4.616 4.626 24 4.194 -11.053 4.194 6.254 -1.539 0.000 1.000 0.000 -1.539 0.521 4.715 4.711 25 5.191 -10.572 5.191 7.148 -1.353 0.000 1.000 0.000 -1.353 0.603 5.795 5.724 26 5.999 -7.671 5.999 7.369 -0.751 0.000 1.000 0.000 -0.751 0.619 6.618 6.690 27 6.483 -7.747 6.483 7.877 -0.734 0.000 1.000 0.000 -0.734 0.660 7.143 7.174 28 6.588 -7.616 6.588 7.958 -0.703 0.000 1.000 0.000 -0.703 0.666 7.254 7.253 29 7.143 -8.503 7.143 8.673 -0.824 0.000 1.000 0.000 -0.824 0.706 7.849 7.885 30 7.178 -8.379 7.178 8.697 -0.802 0.000 1.000 0.000 -0.802 0.717 7.895 7.927 31 7.279 -8.528 7.279 8.813 -0.815 0.000 1.000 0.000 -0.815 0.719 7.998 8.031 32 8.055 -7.455 8.055 9.405 -0.658 0.000 1.000 0.000 -0.658 0.692 8.747 8.771 33 8.879 -8.279 8.879 10.409 -0.743 0.000 1.000 0.000 -0.743 0.788 9.666 9.690 34 9.037 -8.319 9.037 10.539 -0.744 0.000 1.000 0.000 -0.744 0.759 9.795 9.815 35 9.577 -8.151 9.577 11.074 -0.689 0.000 1.000 0.000 -0.689 0.808 10.385 10.395 36 9.717 -8.045 9.717 11.179 -0.679 0.000 1.000 0.000 -0.679 0.784 10.501 10.517 E^0_gap 4.820 E^GW_gap 6.129 DeltaE^GW_gap 1.309 k = -0.167 0.333 0.167, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.521 -14.513 -20.521 -17.850 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.424 -22.429 2 -15.768 -21.053 -15.768 -11.847 -4.944 0.000 1.000 0.000 -4.944 -1.023 -16.791 -16.879 3 -15.719 -21.244 -15.719 -11.762 -4.945 0.000 1.000 0.000 -4.945 -0.988 -16.707 -16.784 4 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.472 5 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.471 6 -15.584 -21.654 -15.584 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.470 7 -13.915 -15.245 -13.915 -11.111 -4.869 0.000 1.000 0.000 -4.869 -2.065 -15.980 -15.986 8 -13.549 -15.897 -13.549 -10.628 -4.928 0.000 1.000 0.000 -4.928 -2.007 -15.556 -15.499 9 -13.387 -16.277 -13.387 -10.396 -4.944 0.000 1.000 0.000 -4.944 -1.953 -15.341 -15.259 10 -7.219 -12.826 -7.219 -4.856 -3.472 0.000 1.000 0.000 -3.472 -1.109 -8.328 -8.341 11 -7.212 -12.833 -7.212 -4.849 -3.473 0.000 1.000 0.000 -3.473 -1.110 -8.322 -8.331 12 -7.191 -12.879 -7.191 -4.818 -3.477 0.000 1.000 0.000 -3.477 -1.104 -8.296 -8.306 13 -6.913 -12.781 -6.913 -4.517 -3.506 0.000 1.000 0.000 -3.506 -1.109 -8.023 -8.021 14 -3.179 -12.943 -3.179 -0.766 -3.503 0.000 1.000 0.000 -3.503 -1.091 -4.270 -4.292 15 -2.984 -13.034 -2.984 -0.557 -3.496 0.000 1.000 0.000 -3.496 -1.069 -4.053 -4.077 16 -2.296 -12.733 -2.296 0.054 -3.466 0.000 1.000 0.000 -3.466 -1.116 -3.412 -3.445 17 -1.895 -13.285 -1.895 0.553 -3.602 0.000 1.000 0.000 -3.602 -1.154 -3.050 -3.070 18 -1.790 -13.474 -1.790 0.694 -3.624 0.000 1.000 0.000 -3.624 -1.140 -2.930 -2.945 19 -1.536 -13.804 -1.536 1.011 -3.660 0.000 1.000 0.000 -3.660 -1.113 -2.649 -2.658 20 -1.509 -13.881 -1.509 1.050 -3.693 0.000 1.000 0.000 -3.693 -1.134 -2.644 -2.648 21 -1.451 -13.893 -1.451 1.109 -3.701 0.000 1.000 0.000 -3.701 -1.141 -2.592 -2.596 22 -1.096 -14.240 -1.096 1.543 -3.528 0.000 1.000 0.000 -3.528 -0.889 -1.985 -1.993 23 4.354 -11.194 4.354 6.440 -1.557 0.000 1.000 0.000 -1.557 0.530 4.883 4.869 24 5.344 -9.173 5.344 7.021 -1.075 0.000 1.000 0.000 -1.075 0.603 5.946 5.759 25 5.395 -10.963 5.395 7.426 -1.419 0.000 1.000 0.000 -1.419 0.612 6.007 5.951 26 5.792 -9.094 5.792 7.449 -1.042 0.000 1.000 0.000 -1.042 0.615 6.407 6.540 27 6.226 -7.628 6.226 7.604 -0.734 0.000 1.000 0.000 -0.734 0.644 6.870 6.934 28 6.262 -7.416 6.262 7.597 -0.691 0.000 1.000 0.000 -0.691 0.644 6.907 6.997 29 6.864 -8.219 6.864 8.352 -0.779 0.000 1.000 0.000 -0.779 0.709 7.574 7.598 30 7.242 -8.871 7.242 8.848 -0.887 0.000 1.000 0.000 -0.887 0.719 7.961 8.002 31 7.335 -8.361 7.335 8.842 -0.785 0.000 1.000 0.000 -0.785 0.723 8.057 8.073 32 8.162 -7.989 8.162 9.614 -0.729 0.000 1.000 0.000 -0.729 0.722 8.884 8.908 33 8.834 -8.440 8.834 10.396 -0.750 0.000 1.000 0.000 -0.750 0.811 9.645 9.670 34 9.006 -8.483 9.006 10.570 -0.762 0.000 1.000 0.000 -0.762 0.802 9.808 9.830 35 9.473 -8.346 9.473 10.990 -0.723 0.000 1.000 0.000 -0.723 0.794 10.267 10.281 36 10.234 -8.332 10.234 11.758 -0.725 0.000 1.000 0.000 -0.725 0.799 11.033 11.062 E^0_gap 5.450 E^GW_gap 6.868 DeltaE^GW_gap 1.418 k = -0.167 0.333 0.167, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.521 -14.513 -20.521 -17.850 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.424 -22.429 2 -15.768 -21.053 -15.768 -11.847 -4.944 0.000 1.000 0.000 -4.944 -1.023 -16.791 -16.879 3 -15.719 -21.244 -15.719 -11.762 -4.945 0.000 1.000 0.000 -4.945 -0.988 -16.707 -16.784 4 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.472 5 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.471 6 -15.584 -21.654 -15.584 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.465 -16.470 7 -13.915 -15.245 -13.915 -11.111 -4.869 0.000 1.000 0.000 -4.869 -2.065 -15.980 -15.986 8 -13.549 -15.897 -13.549 -10.628 -4.928 0.000 1.000 0.000 -4.928 -2.007 -15.556 -15.499 9 -13.387 -16.277 -13.387 -10.396 -4.944 0.000 1.000 0.000 -4.944 -1.953 -15.341 -15.259 10 -7.219 -12.826 -7.219 -4.856 -3.472 0.000 1.000 0.000 -3.472 -1.109 -8.328 -8.341 11 -7.212 -12.833 -7.212 -4.849 -3.473 0.000 1.000 0.000 -3.473 -1.110 -8.322 -8.331 12 -7.191 -12.879 -7.191 -4.818 -3.477 0.000 1.000 0.000 -3.477 -1.104 -8.296 -8.306 13 -6.913 -12.781 -6.913 -4.517 -3.506 0.000 1.000 0.000 -3.506 -1.109 -8.023 -8.021 14 -3.179 -12.943 -3.179 -0.766 -3.503 0.000 1.000 0.000 -3.503 -1.091 -4.270 -4.292 15 -2.984 -13.034 -2.984 -0.557 -3.496 0.000 1.000 0.000 -3.496 -1.069 -4.053 -4.077 16 -2.296 -12.733 -2.296 0.054 -3.466 0.000 1.000 0.000 -3.466 -1.116 -3.412 -3.445 17 -1.895 -13.285 -1.895 0.553 -3.602 0.000 1.000 0.000 -3.602 -1.154 -3.050 -3.070 18 -1.790 -13.474 -1.790 0.694 -3.624 0.000 1.000 0.000 -3.624 -1.140 -2.930 -2.945 19 -1.536 -13.804 -1.536 1.011 -3.660 0.000 1.000 0.000 -3.660 -1.113 -2.649 -2.658 20 -1.509 -13.881 -1.509 1.050 -3.693 0.000 1.000 0.000 -3.693 -1.134 -2.644 -2.648 21 -1.451 -13.893 -1.451 1.109 -3.701 0.000 1.000 0.000 -3.701 -1.141 -2.592 -2.596 22 -1.096 -14.240 -1.096 1.543 -3.528 0.000 1.000 0.000 -3.528 -0.889 -1.985 -1.993 23 4.354 -11.194 4.354 6.440 -1.557 0.000 1.000 0.000 -1.557 0.530 4.883 4.869 24 5.344 -9.173 5.344 7.021 -1.075 0.000 1.000 0.000 -1.075 0.603 5.946 5.759 25 5.395 -10.963 5.395 7.426 -1.419 0.000 1.000 0.000 -1.419 0.612 6.007 5.951 26 5.792 -9.094 5.792 7.449 -1.042 0.000 1.000 0.000 -1.042 0.615 6.407 6.540 27 6.226 -7.628 6.226 7.604 -0.734 0.000 1.000 0.000 -0.734 0.644 6.870 6.934 28 6.262 -7.416 6.262 7.597 -0.691 0.000 1.000 0.000 -0.691 0.644 6.907 6.997 29 6.864 -8.219 6.864 8.352 -0.779 0.000 1.000 0.000 -0.779 0.709 7.574 7.598 30 7.242 -8.871 7.242 8.848 -0.887 0.000 1.000 0.000 -0.887 0.719 7.961 8.002 31 7.335 -8.361 7.335 8.842 -0.785 0.000 1.000 0.000 -0.785 0.723 8.057 8.073 32 8.162 -7.989 8.162 9.614 -0.729 0.000 1.000 0.000 -0.729 0.722 8.884 8.908 33 8.834 -8.440 8.834 10.396 -0.750 0.000 1.000 0.000 -0.750 0.811 9.645 9.670 34 9.006 -8.483 9.006 10.570 -0.762 0.000 1.000 0.000 -0.762 0.802 9.808 9.830 35 9.473 -8.346 9.473 10.990 -0.723 0.000 1.000 0.000 -0.723 0.794 10.267 10.281 36 10.234 -8.332 10.234 11.758 -0.725 0.000 1.000 0.000 -0.725 0.799 11.033 11.062 E^0_gap 5.450 E^GW_gap 6.868 DeltaE^GW_gap 1.418 k = 0.500 0.500 0.167, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.519 -14.515 -20.519 -17.848 -4.575 0.000 1.000 0.000 -4.575 -1.903 -22.422 -22.427 2 -15.733 -21.179 -15.733 -11.788 -4.944 0.000 1.000 0.000 -4.944 -1.000 -16.733 -16.818 3 -15.648 -21.587 -15.648 -11.626 -4.946 0.000 1.000 0.000 -4.946 -0.924 -16.572 -16.579 4 -15.586 -21.648 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.882 -16.468 -16.471 5 -15.585 -21.651 -15.585 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.470 6 -15.585 -21.651 -15.585 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.470 7 -13.694 -15.486 -13.694 -10.849 -4.919 0.000 1.000 0.000 -4.919 -2.075 -15.768 -15.777 8 -13.694 -15.486 -13.694 -10.849 -4.919 0.000 1.000 0.000 -4.919 -2.075 -15.768 -15.777 9 -13.601 -15.901 -13.601 -10.678 -4.908 0.000 1.000 0.000 -4.908 -1.984 -15.585 -15.513 10 -7.524 -12.552 -7.524 -5.167 -3.528 0.000 1.000 0.000 -3.528 -1.171 -8.695 -8.693 11 -7.237 -12.788 -7.237 -4.882 -3.466 0.000 1.000 0.000 -3.466 -1.111 -8.349 -8.364 12 -7.237 -12.788 -7.237 -4.882 -3.466 0.000 1.000 0.000 -3.466 -1.111 -8.349 -8.364 13 -7.202 -12.851 -7.202 -4.835 -3.474 0.000 1.000 0.000 -3.474 -1.107 -8.309 -8.322 14 -2.961 -13.219 -2.961 -0.496 -3.524 0.000 1.000 0.000 -3.524 -1.059 -4.020 -4.037 15 -2.306 -12.698 -2.306 0.032 -3.505 0.000 1.000 0.000 -3.505 -1.167 -3.473 -3.510 16 -1.997 -13.183 -1.997 0.434 -3.584 0.000 1.000 0.000 -3.584 -1.154 -3.151 -3.173 17 -1.997 -13.183 -1.997 0.434 -3.584 0.000 1.000 0.000 -3.584 -1.154 -3.151 -3.173 18 -1.741 -14.613 -1.741 0.970 -3.700 0.000 1.000 0.000 -3.700 -0.989 -2.731 -2.723 19 -1.539 -13.685 -1.539 0.983 -3.657 0.000 1.000 0.000 -3.657 -1.135 -2.674 -2.689 20 -1.539 -13.685 -1.539 0.983 -3.657 0.000 1.000 0.000 -3.657 -1.135 -2.674 -2.689 21 -1.205 -14.217 -1.205 1.415 -3.751 0.000 1.000 0.000 -3.751 -1.130 -2.335 -2.338 22 0.120 -14.914 0.120 2.881 -3.461 0.000 1.000 0.000 -3.461 -0.701 -0.580 -0.582 23 3.236 -10.452 3.236 5.197 -1.480 0.000 1.000 0.000 -1.480 0.480 3.717 3.719 24 3.236 -10.452 3.236 5.197 -1.480 0.000 1.000 0.000 -1.480 0.480 3.717 3.719 25 4.994 -10.606 4.994 6.958 -1.370 0.000 1.000 0.000 -1.370 0.595 5.588 5.548 26 6.566 -7.442 6.566 7.884 -0.680 0.000 1.000 0.000 -0.680 0.638 7.204 7.213 27 6.589 -8.630 6.589 8.137 -0.873 0.000 1.000 0.000 -0.873 0.675 7.264 7.334 28 6.908 -8.311 6.908 8.408 -0.802 0.000 1.000 0.000 -0.802 0.698 7.606 7.613 29 6.908 -8.311 6.908 8.408 -0.802 0.000 1.000 0.000 -0.802 0.698 7.606 7.613 30 7.010 -7.675 7.010 8.375 -0.678 0.000 1.000 0.000 -0.678 0.687 7.698 7.723 31 7.947 -8.681 7.947 9.489 -0.787 0.000 1.000 0.000 -0.787 0.755 8.702 8.704 32 8.169 -7.555 8.169 9.554 -0.688 0.000 1.000 0.000 -0.688 0.697 8.867 8.907 33 8.169 -7.555 8.169 9.554 -0.688 0.000 1.000 0.000 -0.688 0.697 8.867 8.907 34 9.048 -7.695 9.048 10.444 -0.662 0.000 1.000 0.000 -0.662 0.734 9.782 9.805 35 9.442 -7.833 9.442 10.880 -0.659 0.000 1.000 0.000 -0.659 0.779 10.221 10.236 36 9.442 -7.833 9.442 10.880 -0.659 0.000 1.000 0.000 -0.659 0.779 10.221 10.236 E^0_gap 3.116 E^GW_gap 4.297 DeltaE^GW_gap 1.181 k = 0.500 0.500 0.167, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.519 -14.515 -20.519 -17.848 -4.575 0.000 1.000 0.000 -4.575 -1.903 -22.422 -22.427 2 -15.733 -21.179 -15.733 -11.788 -4.944 0.000 1.000 0.000 -4.944 -1.000 -16.733 -16.818 3 -15.648 -21.587 -15.648 -11.626 -4.946 0.000 1.000 0.000 -4.946 -0.924 -16.572 -16.579 4 -15.586 -21.648 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.882 -16.468 -16.471 5 -15.585 -21.651 -15.585 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.470 6 -15.585 -21.651 -15.585 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.470 7 -13.694 -15.486 -13.694 -10.849 -4.919 0.000 1.000 0.000 -4.919 -2.075 -15.768 -15.777 8 -13.694 -15.486 -13.694 -10.849 -4.919 0.000 1.000 0.000 -4.919 -2.075 -15.768 -15.777 9 -13.601 -15.901 -13.601 -10.678 -4.908 0.000 1.000 0.000 -4.908 -1.984 -15.585 -15.513 10 -7.524 -12.552 -7.524 -5.167 -3.528 0.000 1.000 0.000 -3.528 -1.171 -8.695 -8.693 11 -7.237 -12.788 -7.237 -4.882 -3.466 0.000 1.000 0.000 -3.466 -1.111 -8.349 -8.364 12 -7.237 -12.788 -7.237 -4.882 -3.466 0.000 1.000 0.000 -3.466 -1.111 -8.349 -8.364 13 -7.202 -12.851 -7.202 -4.835 -3.474 0.000 1.000 0.000 -3.474 -1.107 -8.309 -8.322 14 -2.961 -13.219 -2.961 -0.496 -3.524 0.000 1.000 0.000 -3.524 -1.059 -4.020 -4.037 15 -2.306 -12.698 -2.306 0.032 -3.505 0.000 1.000 0.000 -3.505 -1.167 -3.473 -3.510 16 -1.997 -13.183 -1.997 0.434 -3.584 0.000 1.000 0.000 -3.584 -1.154 -3.151 -3.173 17 -1.997 -13.183 -1.997 0.434 -3.584 0.000 1.000 0.000 -3.584 -1.154 -3.151 -3.173 18 -1.741 -14.613 -1.741 0.970 -3.700 0.000 1.000 0.000 -3.700 -0.989 -2.731 -2.723 19 -1.539 -13.685 -1.539 0.983 -3.657 0.000 1.000 0.000 -3.657 -1.135 -2.674 -2.689 20 -1.539 -13.685 -1.539 0.983 -3.657 0.000 1.000 0.000 -3.657 -1.135 -2.674 -2.689 21 -1.205 -14.217 -1.205 1.415 -3.751 0.000 1.000 0.000 -3.751 -1.130 -2.335 -2.338 22 0.120 -14.914 0.120 2.881 -3.461 0.000 1.000 0.000 -3.461 -0.701 -0.580 -0.582 23 3.236 -10.452 3.236 5.197 -1.480 0.000 1.000 0.000 -1.480 0.480 3.717 3.719 24 3.236 -10.452 3.236 5.197 -1.480 0.000 1.000 0.000 -1.480 0.480 3.717 3.719 25 4.994 -10.606 4.994 6.958 -1.370 0.000 1.000 0.000 -1.370 0.595 5.588 5.548 26 6.566 -7.442 6.566 7.884 -0.680 0.000 1.000 0.000 -0.680 0.638 7.204 7.213 27 6.589 -8.630 6.589 8.137 -0.873 0.000 1.000 0.000 -0.873 0.675 7.264 7.334 28 6.908 -8.311 6.908 8.408 -0.802 0.000 1.000 0.000 -0.802 0.698 7.606 7.613 29 6.908 -8.311 6.908 8.408 -0.802 0.000 1.000 0.000 -0.802 0.698 7.606 7.613 30 7.010 -7.675 7.010 8.375 -0.678 0.000 1.000 0.000 -0.678 0.687 7.698 7.723 31 7.947 -8.681 7.947 9.489 -0.787 0.000 1.000 0.000 -0.787 0.755 8.702 8.704 32 8.169 -7.555 8.169 9.554 -0.688 0.000 1.000 0.000 -0.688 0.697 8.867 8.907 33 8.169 -7.555 8.169 9.554 -0.688 0.000 1.000 0.000 -0.688 0.697 8.867 8.907 34 9.048 -7.695 9.048 10.444 -0.662 0.000 1.000 0.000 -0.662 0.734 9.782 9.805 35 9.442 -7.833 9.442 10.880 -0.659 0.000 1.000 0.000 -0.659 0.779 10.221 10.236 36 9.442 -7.833 9.442 10.880 -0.659 0.000 1.000 0.000 -0.659 0.779 10.221 10.236 E^0_gap 3.116 E^GW_gap 4.297 DeltaE^GW_gap 1.181 k = -0.333 0.500 0.167, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.520 -14.515 -20.520 -17.848 -4.575 0.000 1.000 0.000 -4.575 -1.903 -22.423 -22.427 2 -15.740 -21.155 -15.740 -11.800 -4.944 0.000 1.000 0.000 -4.944 -1.004 -16.745 -16.830 3 -15.668 -21.481 -15.668 -11.666 -4.946 0.000 1.000 0.000 -4.946 -0.944 -16.612 -16.649 4 -15.586 -21.649 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.468 -16.472 5 -15.585 -21.651 -15.585 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.471 6 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.470 7 -13.757 -15.509 -13.757 -10.906 -4.894 0.000 1.000 0.000 -4.894 -2.043 -15.800 -15.777 8 -13.694 -15.487 -13.694 -10.849 -4.919 0.000 1.000 0.000 -4.919 -2.075 -15.768 -15.776 9 -13.503 -16.024 -13.503 -10.559 -4.931 0.000 1.000 0.000 -4.931 -1.986 -15.490 -15.420 10 -7.387 -12.602 -7.387 -5.022 -3.524 0.000 1.000 0.000 -3.524 -1.159 -8.546 -8.544 11 -7.230 -12.802 -7.230 -4.872 -3.468 0.000 1.000 0.000 -3.468 -1.110 -8.340 -8.354 12 -7.229 -12.803 -7.229 -4.870 -3.469 0.000 1.000 0.000 -3.469 -1.111 -8.339 -8.354 13 -7.200 -12.857 -7.200 -4.831 -3.475 0.000 1.000 0.000 -3.475 -1.106 -8.306 -8.318 14 -3.006 -13.139 -3.006 -0.557 -3.516 0.000 1.000 0.000 -3.516 -1.066 -4.073 -4.092 15 -2.272 -12.716 -2.272 0.070 -3.505 0.000 1.000 0.000 -3.505 -1.163 -3.435 -3.471 16 -2.227 -13.546 -2.227 0.285 -3.565 0.000 1.000 0.000 -3.565 -1.054 -3.281 -3.323 17 -1.996 -13.175 -1.996 0.433 -3.584 0.000 1.000 0.000 -3.584 -1.155 -3.150 -3.174 18 -1.844 -13.690 -1.844 0.685 -3.634 0.000 1.000 0.000 -3.634 -1.105 -2.950 -2.946 19 -1.542 -13.681 -1.542 0.980 -3.656 0.000 1.000 0.000 -3.656 -1.135 -2.677 -2.692 20 -1.490 -13.911 -1.490 1.076 -3.689 0.000 1.000 0.000 -3.689 -1.124 -2.613 -2.608 21 -1.283 -14.097 -1.283 1.315 -3.731 0.000 1.000 0.000 -3.731 -1.133 -2.417 -2.422 22 -0.271 -14.610 -0.271 2.437 -3.443 0.000 1.000 0.000 -3.443 -0.736 -1.007 -1.011 23 3.353 -10.601 3.353 5.341 -1.506 0.000 1.000 0.000 -1.506 0.482 3.835 3.841 24 4.050 -10.994 4.050 6.101 -1.535 0.000 1.000 0.000 -1.535 0.517 4.567 4.575 25 5.109 -10.716 5.109 7.094 -1.387 0.000 1.000 0.000 -1.387 0.599 5.708 5.670 26 6.274 -7.382 6.274 7.586 -0.680 0.000 1.000 0.000 -0.680 0.632 6.906 6.924 27 6.589 -8.357 6.589 8.092 -0.830 0.000 1.000 0.000 -0.830 0.672 7.262 7.317 28 6.801 -7.702 6.801 8.187 -0.707 0.000 1.000 0.000 -0.707 0.679 7.480 7.489 29 7.047 -8.541 7.047 8.586 -0.834 0.000 1.000 0.000 -0.834 0.705 7.752 7.773 30 7.084 -8.281 7.084 8.570 -0.784 0.000 1.000 0.000 -0.784 0.702 7.786 7.796 31 7.512 -7.995 7.512 8.943 -0.718 0.000 1.000 0.000 -0.718 0.713 8.225 8.247 32 7.987 -7.644 7.987 9.388 -0.700 0.000 1.000 0.000 -0.700 0.700 8.687 8.728 33 8.671 -8.036 8.671 10.119 -0.713 0.000 1.000 0.000 -0.713 0.736 9.407 9.426 34 9.022 -8.166 9.022 10.523 -0.731 0.000 1.000 0.000 -0.731 0.770 9.792 9.819 35 9.324 -7.935 9.324 10.790 -0.668 0.000 1.000 0.000 -0.668 0.797 10.121 10.136 36 9.732 -7.930 9.732 11.178 -0.663 0.000 1.000 0.000 -0.663 0.783 10.515 10.530 E^0_gap 3.624 E^GW_gap 4.842 DeltaE^GW_gap 1.218 k = -0.333 0.500 0.167, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.520 -14.515 -20.520 -17.848 -4.575 0.000 1.000 0.000 -4.575 -1.903 -22.423 -22.427 2 -15.740 -21.155 -15.740 -11.800 -4.944 0.000 1.000 0.000 -4.944 -1.004 -16.745 -16.830 3 -15.668 -21.481 -15.668 -11.666 -4.946 0.000 1.000 0.000 -4.946 -0.944 -16.612 -16.649 4 -15.586 -21.649 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.468 -16.472 5 -15.585 -21.651 -15.585 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.471 6 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.470 7 -13.757 -15.509 -13.757 -10.906 -4.894 0.000 1.000 0.000 -4.894 -2.043 -15.800 -15.777 8 -13.694 -15.487 -13.694 -10.849 -4.919 0.000 1.000 0.000 -4.919 -2.075 -15.768 -15.776 9 -13.503 -16.024 -13.503 -10.559 -4.931 0.000 1.000 0.000 -4.931 -1.986 -15.490 -15.420 10 -7.387 -12.602 -7.387 -5.022 -3.524 0.000 1.000 0.000 -3.524 -1.159 -8.546 -8.544 11 -7.230 -12.802 -7.230 -4.872 -3.468 0.000 1.000 0.000 -3.468 -1.110 -8.340 -8.354 12 -7.229 -12.803 -7.229 -4.870 -3.469 0.000 1.000 0.000 -3.469 -1.111 -8.339 -8.354 13 -7.200 -12.857 -7.200 -4.831 -3.475 0.000 1.000 0.000 -3.475 -1.106 -8.306 -8.318 14 -3.006 -13.139 -3.006 -0.557 -3.516 0.000 1.000 0.000 -3.516 -1.066 -4.073 -4.092 15 -2.272 -12.716 -2.272 0.070 -3.505 0.000 1.000 0.000 -3.505 -1.163 -3.435 -3.471 16 -2.227 -13.546 -2.227 0.285 -3.565 0.000 1.000 0.000 -3.565 -1.054 -3.281 -3.323 17 -1.996 -13.175 -1.996 0.433 -3.584 0.000 1.000 0.000 -3.584 -1.155 -3.150 -3.174 18 -1.844 -13.690 -1.844 0.685 -3.634 0.000 1.000 0.000 -3.634 -1.105 -2.950 -2.946 19 -1.542 -13.681 -1.542 0.980 -3.656 0.000 1.000 0.000 -3.656 -1.135 -2.677 -2.692 20 -1.490 -13.911 -1.490 1.076 -3.689 0.000 1.000 0.000 -3.689 -1.124 -2.613 -2.608 21 -1.283 -14.097 -1.283 1.315 -3.731 0.000 1.000 0.000 -3.731 -1.133 -2.417 -2.422 22 -0.271 -14.610 -0.271 2.437 -3.443 0.000 1.000 0.000 -3.443 -0.736 -1.007 -1.011 23 3.353 -10.601 3.353 5.341 -1.506 0.000 1.000 0.000 -1.506 0.482 3.835 3.841 24 4.050 -10.994 4.050 6.101 -1.535 0.000 1.000 0.000 -1.535 0.517 4.567 4.575 25 5.109 -10.716 5.109 7.094 -1.387 0.000 1.000 0.000 -1.387 0.599 5.708 5.670 26 6.274 -7.382 6.274 7.586 -0.680 0.000 1.000 0.000 -0.680 0.632 6.906 6.924 27 6.589 -8.357 6.589 8.092 -0.830 0.000 1.000 0.000 -0.830 0.672 7.262 7.317 28 6.801 -7.702 6.801 8.187 -0.707 0.000 1.000 0.000 -0.707 0.679 7.480 7.489 29 7.047 -8.541 7.047 8.586 -0.834 0.000 1.000 0.000 -0.834 0.705 7.752 7.773 30 7.084 -8.281 7.084 8.570 -0.784 0.000 1.000 0.000 -0.784 0.702 7.786 7.796 31 7.512 -7.995 7.512 8.943 -0.718 0.000 1.000 0.000 -0.718 0.713 8.225 8.247 32 7.987 -7.644 7.987 9.388 -0.700 0.000 1.000 0.000 -0.700 0.700 8.687 8.728 33 8.671 -8.036 8.671 10.119 -0.713 0.000 1.000 0.000 -0.713 0.736 9.407 9.426 34 9.022 -8.166 9.022 10.523 -0.731 0.000 1.000 0.000 -0.731 0.770 9.792 9.819 35 9.324 -7.935 9.324 10.790 -0.668 0.000 1.000 0.000 -0.668 0.797 10.121 10.136 36 9.732 -7.930 9.732 11.178 -0.663 0.000 1.000 0.000 -0.663 0.783 10.515 10.530 E^0_gap 3.624 E^GW_gap 4.842 DeltaE^GW_gap 1.218 k = -0.167 0.500 0.167, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.520 -14.513 -20.520 -17.849 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.424 -22.428 2 -15.768 -21.054 -15.768 -11.847 -4.944 0.000 1.000 0.000 -4.944 -1.023 -16.791 -16.878 3 -15.694 -21.347 -15.694 -11.717 -4.945 0.000 1.000 0.000 -4.945 -0.968 -16.662 -16.734 4 -15.585 -21.651 -15.585 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.472 5 -15.585 -21.651 -15.585 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.472 6 -15.584 -21.654 -15.584 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.465 -16.470 7 -13.809 -15.519 -13.809 -10.954 -4.877 0.000 1.000 0.000 -4.877 -2.022 -15.831 -15.779 8 -13.693 -15.487 -13.693 -10.849 -4.919 0.000 1.000 0.000 -4.919 -2.075 -15.768 -15.776 9 -13.386 -16.278 -13.386 -10.395 -4.945 0.000 1.000 0.000 -4.945 -1.953 -15.340 -15.258 10 -7.216 -12.837 -7.216 -4.851 -3.472 0.000 1.000 0.000 -3.472 -1.107 -8.323 -8.337 11 -7.211 -12.835 -7.211 -4.847 -3.473 0.000 1.000 0.000 -3.473 -1.109 -8.320 -8.330 12 -7.195 -12.868 -7.195 -4.824 -3.476 0.000 1.000 0.000 -3.476 -1.106 -8.300 -8.311 13 -7.056 -12.750 -7.056 -4.665 -3.514 0.000 1.000 0.000 -3.514 -1.123 -8.179 -8.176 14 -3.154 -12.969 -3.154 -0.736 -3.504 0.000 1.000 0.000 -3.504 -1.087 -4.241 -4.263 15 -2.928 -13.073 -2.928 -0.494 -3.494 0.000 1.000 0.000 -3.494 -1.060 -3.988 -4.012 16 -2.214 -12.728 -2.214 0.130 -3.498 0.000 1.000 0.000 -3.498 -1.153 -3.367 -3.402 17 -1.947 -13.216 -1.947 0.488 -3.591 0.000 1.000 0.000 -3.591 -1.156 -3.103 -3.127 18 -1.753 -13.624 -1.753 0.761 -3.644 0.000 1.000 0.000 -3.644 -1.131 -2.884 -2.893 19 -1.580 -13.645 -1.580 0.935 -3.650 0.000 1.000 0.000 -3.650 -1.135 -2.715 -2.731 20 -1.522 -13.854 -1.522 1.032 -3.688 0.000 1.000 0.000 -3.688 -1.134 -2.656 -2.660 21 -1.441 -13.872 -1.441 1.115 -3.697 0.000 1.000 0.000 -3.697 -1.141 -2.583 -2.590 22 -0.603 -14.685 -0.603 2.118 -3.518 0.000 1.000 0.000 -3.518 -0.796 -1.399 -1.400 23 3.595 -10.903 3.595 5.639 -1.557 0.000 1.000 0.000 -1.557 0.486 4.082 4.093 24 5.321 -11.218 5.321 7.403 -1.475 0.000 1.000 0.000 -1.475 0.607 5.928 5.927 25 5.431 -11.007 5.431 7.472 -1.433 0.000 1.000 0.000 -1.433 0.609 6.039 5.986 26 5.949 -7.272 5.949 7.244 -0.678 0.000 1.000 0.000 -0.678 0.617 6.566 6.591 27 6.445 -7.573 6.445 7.813 -0.709 0.000 1.000 0.000 -0.709 0.659 7.104 7.124 28 6.565 -7.790 6.565 7.970 -0.742 0.000 1.000 0.000 -0.742 0.663 7.228 7.283 29 6.962 -8.242 6.962 8.445 -0.774 0.000 1.000 0.000 -0.774 0.710 7.672 7.681 30 7.410 -8.979 7.410 9.026 -0.895 0.000 1.000 0.000 -0.895 0.721 8.131 8.163 31 7.583 -7.814 7.583 8.967 -0.678 0.000 1.000 0.000 -0.678 0.707 8.289 8.297 32 7.646 -7.950 7.646 9.102 -0.739 0.000 1.000 0.000 -0.739 0.718 8.364 8.402 33 8.805 -8.137 8.805 10.321 -0.704 0.000 1.000 0.000 -0.704 0.812 9.617 9.610 34 8.824 -8.310 8.824 10.337 -0.748 0.000 1.000 0.000 -0.748 0.765 9.589 9.612 35 8.844 -8.344 8.844 10.389 -0.756 0.000 1.000 0.000 -0.756 0.790 9.633 9.661 36 10.000 -8.301 10.000 11.514 -0.727 0.000 1.000 0.000 -0.727 0.787 10.787 10.826 E^0_gap 4.199 E^GW_gap 5.481 DeltaE^GW_gap 1.283 k = -0.167 0.500 0.167, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.520 -14.513 -20.520 -17.849 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.424 -22.428 2 -15.768 -21.054 -15.768 -11.847 -4.944 0.000 1.000 0.000 -4.944 -1.023 -16.791 -16.878 3 -15.694 -21.347 -15.694 -11.717 -4.945 0.000 1.000 0.000 -4.945 -0.968 -16.662 -16.734 4 -15.585 -21.651 -15.585 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.472 5 -15.585 -21.651 -15.585 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.472 6 -15.584 -21.654 -15.584 -11.544 -4.921 0.000 1.000 0.000 -4.921 -0.880 -16.465 -16.470 7 -13.809 -15.519 -13.809 -10.954 -4.877 0.000 1.000 0.000 -4.877 -2.022 -15.831 -15.779 8 -13.693 -15.487 -13.693 -10.849 -4.919 0.000 1.000 0.000 -4.919 -2.075 -15.768 -15.776 9 -13.386 -16.278 -13.386 -10.395 -4.945 0.000 1.000 0.000 -4.945 -1.953 -15.340 -15.258 10 -7.216 -12.837 -7.216 -4.851 -3.472 0.000 1.000 0.000 -3.472 -1.107 -8.323 -8.337 11 -7.211 -12.835 -7.211 -4.847 -3.473 0.000 1.000 0.000 -3.473 -1.109 -8.320 -8.330 12 -7.195 -12.868 -7.195 -4.824 -3.476 0.000 1.000 0.000 -3.476 -1.106 -8.300 -8.311 13 -7.056 -12.750 -7.056 -4.665 -3.514 0.000 1.000 0.000 -3.514 -1.123 -8.179 -8.176 14 -3.154 -12.969 -3.154 -0.736 -3.504 0.000 1.000 0.000 -3.504 -1.087 -4.241 -4.263 15 -2.928 -13.073 -2.928 -0.494 -3.494 0.000 1.000 0.000 -3.494 -1.060 -3.988 -4.012 16 -2.214 -12.728 -2.214 0.130 -3.498 0.000 1.000 0.000 -3.498 -1.153 -3.367 -3.402 17 -1.947 -13.216 -1.947 0.488 -3.591 0.000 1.000 0.000 -3.591 -1.156 -3.103 -3.127 18 -1.753 -13.624 -1.753 0.761 -3.644 0.000 1.000 0.000 -3.644 -1.131 -2.884 -2.893 19 -1.580 -13.645 -1.580 0.935 -3.650 0.000 1.000 0.000 -3.650 -1.135 -2.715 -2.731 20 -1.522 -13.854 -1.522 1.032 -3.688 0.000 1.000 0.000 -3.688 -1.134 -2.656 -2.660 21 -1.441 -13.872 -1.441 1.115 -3.697 0.000 1.000 0.000 -3.697 -1.141 -2.583 -2.590 22 -0.603 -14.685 -0.603 2.118 -3.518 0.000 1.000 0.000 -3.518 -0.796 -1.399 -1.400 23 3.595 -10.903 3.595 5.639 -1.557 0.000 1.000 0.000 -1.557 0.486 4.082 4.093 24 5.321 -11.218 5.321 7.403 -1.475 0.000 1.000 0.000 -1.475 0.607 5.928 5.927 25 5.431 -11.007 5.431 7.472 -1.433 0.000 1.000 0.000 -1.433 0.609 6.039 5.986 26 5.949 -7.272 5.949 7.244 -0.678 0.000 1.000 0.000 -0.678 0.617 6.566 6.591 27 6.445 -7.573 6.445 7.813 -0.709 0.000 1.000 0.000 -0.709 0.659 7.104 7.124 28 6.565 -7.790 6.565 7.970 -0.742 0.000 1.000 0.000 -0.742 0.663 7.228 7.283 29 6.962 -8.242 6.962 8.445 -0.774 0.000 1.000 0.000 -0.774 0.710 7.672 7.681 30 7.410 -8.979 7.410 9.026 -0.895 0.000 1.000 0.000 -0.895 0.721 8.131 8.163 31 7.583 -7.814 7.583 8.967 -0.678 0.000 1.000 0.000 -0.678 0.707 8.289 8.297 32 7.646 -7.950 7.646 9.102 -0.739 0.000 1.000 0.000 -0.739 0.718 8.364 8.402 33 8.805 -8.137 8.805 10.321 -0.704 0.000 1.000 0.000 -0.704 0.812 9.617 9.610 34 8.824 -8.310 8.824 10.337 -0.748 0.000 1.000 0.000 -0.748 0.765 9.589 9.612 35 8.844 -8.344 8.844 10.389 -0.756 0.000 1.000 0.000 -0.756 0.790 9.633 9.661 36 10.000 -8.301 10.000 11.514 -0.727 0.000 1.000 0.000 -0.727 0.787 10.787 10.826 E^0_gap 4.199 E^GW_gap 5.481 DeltaE^GW_gap 1.283 k = -0.333 -0.333 0.167, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.520 -14.514 -20.520 -17.849 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.423 -22.428 2 -15.744 -21.140 -15.744 -11.807 -4.944 0.000 1.000 0.000 -4.944 -1.007 -16.752 -16.837 3 -15.691 -21.376 -15.691 -11.709 -4.945 0.000 1.000 0.000 -4.945 -0.963 -16.654 -16.709 4 -15.586 -21.650 -15.586 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.472 5 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.471 6 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.469 7 -13.848 -15.311 -13.848 -11.034 -4.883 0.000 1.000 0.000 -4.883 -2.068 -15.916 -15.925 8 -13.591 -15.776 -13.591 -10.692 -4.927 0.000 1.000 0.000 -4.927 -2.029 -15.619 -15.578 9 -13.480 -16.074 -13.480 -10.526 -4.934 0.000 1.000 0.000 -4.934 -1.980 -15.460 -15.388 10 -7.251 -12.656 -7.251 -4.877 -3.520 0.000 1.000 0.000 -3.520 -1.146 -8.397 -8.395 11 -7.229 -12.803 -7.229 -4.871 -3.469 0.000 1.000 0.000 -3.469 -1.111 -8.340 -8.354 12 -7.221 -12.811 -7.221 -4.860 -3.470 0.000 1.000 0.000 -3.470 -1.110 -8.330 -8.343 13 -7.195 -12.862 -7.195 -4.825 -3.475 0.000 1.000 0.000 -3.475 -1.105 -8.300 -8.311 14 -3.045 -13.080 -3.045 -0.607 -3.511 0.000 1.000 0.000 -3.511 -1.073 -4.118 -4.138 15 -2.403 -13.541 -2.403 0.113 -3.562 0.000 1.000 0.000 -3.562 -1.047 -3.450 -3.475 16 -2.281 -12.697 -2.281 0.059 -3.488 0.000 1.000 0.000 -3.488 -1.148 -3.429 -3.463 17 -1.976 -13.197 -1.976 0.457 -3.581 0.000 1.000 0.000 -3.581 -1.148 -3.124 -3.147 18 -1.873 -13.432 -1.873 0.605 -3.615 0.000 1.000 0.000 -3.615 -1.137 -3.010 -3.023 19 -1.527 -13.766 -1.527 1.011 -3.663 0.000 1.000 0.000 -3.663 -1.125 -2.652 -2.664 20 -1.470 -13.942 -1.470 1.101 -3.697 0.000 1.000 0.000 -3.697 -1.126 -2.596 -2.595 21 -1.323 -14.079 -1.323 1.272 -3.726 0.000 1.000 0.000 -3.726 -1.131 -2.455 -2.456 22 -0.727 -14.202 -0.727 1.908 -3.421 0.000 1.000 0.000 -3.421 -0.786 -1.513 -1.526 23 4.093 -11.038 4.093 6.155 -1.539 0.000 1.000 0.000 -1.539 0.523 4.616 4.626 24 4.194 -11.053 4.194 6.254 -1.539 0.000 1.000 0.000 -1.539 0.521 4.715 4.711 25 5.191 -10.572 5.191 7.148 -1.353 0.000 1.000 0.000 -1.353 0.603 5.795 5.724 26 5.999 -7.671 5.999 7.369 -0.751 0.000 1.000 0.000 -0.751 0.619 6.618 6.690 27 6.483 -7.747 6.483 7.877 -0.734 0.000 1.000 0.000 -0.734 0.660 7.143 7.174 28 6.588 -7.616 6.588 7.958 -0.703 0.000 1.000 0.000 -0.703 0.666 7.254 7.253 29 7.143 -8.503 7.143 8.673 -0.824 0.000 1.000 0.000 -0.824 0.706 7.849 7.885 30 7.178 -8.379 7.178 8.697 -0.802 0.000 1.000 0.000 -0.802 0.717 7.895 7.927 31 7.279 -8.528 7.279 8.813 -0.815 0.000 1.000 0.000 -0.815 0.719 7.998 8.031 32 8.055 -7.455 8.055 9.405 -0.658 0.000 1.000 0.000 -0.658 0.692 8.747 8.771 33 8.879 -8.279 8.879 10.409 -0.743 0.000 1.000 0.000 -0.743 0.788 9.666 9.690 34 9.037 -8.319 9.037 10.539 -0.744 0.000 1.000 0.000 -0.744 0.759 9.795 9.815 35 9.577 -8.151 9.577 11.074 -0.689 0.000 1.000 0.000 -0.689 0.808 10.385 10.395 36 9.717 -8.045 9.717 11.179 -0.679 0.000 1.000 0.000 -0.679 0.784 10.501 10.517 E^0_gap 4.820 E^GW_gap 6.129 DeltaE^GW_gap 1.309 k = -0.333 -0.333 0.167, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.520 -14.514 -20.520 -17.849 -4.574 0.000 1.000 0.000 -4.574 -1.903 -22.423 -22.428 2 -15.744 -21.140 -15.744 -11.807 -4.944 0.000 1.000 0.000 -4.944 -1.007 -16.752 -16.837 3 -15.691 -21.376 -15.691 -11.709 -4.945 0.000 1.000 0.000 -4.945 -0.963 -16.654 -16.709 4 -15.586 -21.650 -15.586 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.472 5 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.471 6 -15.585 -21.652 -15.585 -11.545 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.466 -16.469 7 -13.848 -15.311 -13.848 -11.034 -4.883 0.000 1.000 0.000 -4.883 -2.068 -15.916 -15.925 8 -13.591 -15.776 -13.591 -10.692 -4.927 0.000 1.000 0.000 -4.927 -2.029 -15.619 -15.578 9 -13.480 -16.074 -13.480 -10.526 -4.934 0.000 1.000 0.000 -4.934 -1.980 -15.460 -15.388 10 -7.251 -12.656 -7.251 -4.877 -3.520 0.000 1.000 0.000 -3.520 -1.146 -8.397 -8.395 11 -7.229 -12.803 -7.229 -4.871 -3.469 0.000 1.000 0.000 -3.469 -1.111 -8.340 -8.354 12 -7.221 -12.811 -7.221 -4.860 -3.470 0.000 1.000 0.000 -3.470 -1.110 -8.330 -8.343 13 -7.195 -12.862 -7.195 -4.825 -3.475 0.000 1.000 0.000 -3.475 -1.105 -8.300 -8.311 14 -3.045 -13.080 -3.045 -0.607 -3.511 0.000 1.000 0.000 -3.511 -1.073 -4.118 -4.138 15 -2.403 -13.541 -2.403 0.113 -3.562 0.000 1.000 0.000 -3.562 -1.047 -3.450 -3.475 16 -2.281 -12.697 -2.281 0.059 -3.488 0.000 1.000 0.000 -3.488 -1.148 -3.429 -3.463 17 -1.976 -13.197 -1.976 0.457 -3.581 0.000 1.000 0.000 -3.581 -1.148 -3.124 -3.147 18 -1.873 -13.432 -1.873 0.605 -3.615 0.000 1.000 0.000 -3.615 -1.137 -3.010 -3.023 19 -1.527 -13.766 -1.527 1.011 -3.663 0.000 1.000 0.000 -3.663 -1.125 -2.652 -2.664 20 -1.470 -13.942 -1.470 1.101 -3.697 0.000 1.000 0.000 -3.697 -1.126 -2.596 -2.595 21 -1.323 -14.079 -1.323 1.272 -3.726 0.000 1.000 0.000 -3.726 -1.131 -2.455 -2.456 22 -0.727 -14.202 -0.727 1.908 -3.421 0.000 1.000 0.000 -3.421 -0.786 -1.513 -1.526 23 4.093 -11.038 4.093 6.155 -1.539 0.000 1.000 0.000 -1.539 0.523 4.616 4.626 24 4.194 -11.053 4.194 6.254 -1.539 0.000 1.000 0.000 -1.539 0.521 4.715 4.711 25 5.191 -10.572 5.191 7.148 -1.353 0.000 1.000 0.000 -1.353 0.603 5.795 5.724 26 5.999 -7.671 5.999 7.369 -0.751 0.000 1.000 0.000 -0.751 0.619 6.618 6.690 27 6.483 -7.747 6.483 7.877 -0.734 0.000 1.000 0.000 -0.734 0.660 7.143 7.174 28 6.588 -7.616 6.588 7.958 -0.703 0.000 1.000 0.000 -0.703 0.666 7.254 7.253 29 7.143 -8.503 7.143 8.673 -0.824 0.000 1.000 0.000 -0.824 0.706 7.849 7.885 30 7.178 -8.379 7.178 8.697 -0.802 0.000 1.000 0.000 -0.802 0.717 7.895 7.927 31 7.279 -8.528 7.279 8.813 -0.815 0.000 1.000 0.000 -0.815 0.719 7.998 8.031 32 8.055 -7.455 8.055 9.405 -0.658 0.000 1.000 0.000 -0.658 0.692 8.747 8.771 33 8.879 -8.279 8.879 10.409 -0.743 0.000 1.000 0.000 -0.743 0.788 9.666 9.690 34 9.037 -8.319 9.037 10.539 -0.744 0.000 1.000 0.000 -0.744 0.759 9.795 9.815 35 9.577 -8.151 9.577 11.074 -0.689 0.000 1.000 0.000 -0.689 0.808 10.385 10.395 36 9.717 -8.045 9.717 11.179 -0.679 0.000 1.000 0.000 -0.679 0.784 10.501 10.517 E^0_gap 4.820 E^GW_gap 6.129 DeltaE^GW_gap 1.309 k = 0.333 0.333 0.333, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.519 -14.515 -20.519 -17.848 -4.575 0.000 1.000 0.000 -4.575 -1.903 -22.422 -22.427 2 -15.691 -21.377 -15.691 -11.709 -4.945 0.000 1.000 0.000 -4.945 -0.963 -16.654 -16.708 3 -15.691 -21.377 -15.691 -11.709 -4.945 0.000 1.000 0.000 -4.945 -0.963 -16.654 -16.708 4 -15.586 -21.650 -15.586 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.472 5 -15.586 -21.650 -15.586 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.472 6 -15.586 -21.650 -15.586 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.469 7 -13.802 -15.349 -13.802 -10.982 -4.894 0.000 1.000 0.000 -4.894 -2.073 -15.876 -15.887 8 -13.589 -15.781 -13.589 -10.689 -4.928 0.000 1.000 0.000 -4.928 -2.029 -15.617 -15.575 9 -13.589 -15.781 -13.589 -10.689 -4.928 0.000 1.000 0.000 -4.928 -2.029 -15.617 -15.575 10 -7.572 -12.481 -7.572 -5.227 -3.524 0.000 1.000 0.000 -3.524 -1.179 -8.751 -8.750 11 -7.239 -12.780 -7.239 -4.885 -3.467 0.000 1.000 0.000 -3.467 -1.113 -8.352 -8.368 12 -7.239 -12.780 -7.239 -4.885 -3.467 0.000 1.000 0.000 -3.467 -1.113 -8.352 -8.368 13 -7.215 -12.828 -7.215 -4.852 -3.471 0.000 1.000 0.000 -3.471 -1.108 -8.323 -8.338 14 -2.338 -13.663 -2.338 0.200 -3.575 0.000 1.000 0.000 -3.575 -1.036 -3.374 -3.427 15 -2.338 -13.663 -2.338 0.200 -3.575 0.000 1.000 0.000 -3.575 -1.036 -3.374 -3.407 16 -2.240 -12.805 -2.240 0.120 -3.515 0.000 1.000 0.000 -3.515 -1.155 -3.395 -3.407 17 -2.025 -13.278 -2.025 0.425 -3.591 0.000 1.000 0.000 -3.591 -1.141 -3.165 -3.172 18 -2.025 -13.278 -2.025 0.425 -3.591 0.000 1.000 0.000 -3.591 -1.141 -3.165 -3.172 19 -1.345 -14.066 -1.345 1.248 -3.717 0.000 1.000 0.000 -3.717 -1.124 -2.469 -2.469 20 -1.345 -14.066 -1.345 1.248 -3.717 0.000 1.000 0.000 -3.717 -1.124 -2.469 -2.469 21 -1.306 -14.088 -1.306 1.291 -3.733 0.000 1.000 0.000 -3.733 -1.137 -2.442 -2.442 22 -0.405 -14.034 -0.405 2.200 -3.307 0.000 1.000 0.000 -3.307 -0.702 -1.107 -1.129 23 3.836 -10.735 3.836 5.841 -1.489 0.000 1.000 0.000 -1.489 0.515 4.351 4.355 24 3.836 -10.735 3.836 5.841 -1.489 0.000 1.000 0.000 -1.489 0.515 4.351 4.355 25 4.041 -10.813 4.041 6.053 -1.502 0.000 1.000 0.000 -1.502 0.510 4.551 4.538 26 6.070 -7.322 6.070 7.366 -0.675 0.000 1.000 0.000 -0.675 0.621 6.691 6.712 27 6.661 -8.024 6.661 8.101 -0.766 0.000 1.000 0.000 -0.766 0.673 7.335 7.339 28 6.661 -8.024 6.661 8.101 -0.766 0.000 1.000 0.000 -0.766 0.673 7.335 7.339 29 6.994 -8.248 6.994 8.470 -0.791 0.000 1.000 0.000 -0.791 0.685 7.680 7.719 30 7.283 -8.298 7.283 8.777 -0.784 0.000 1.000 0.000 -0.784 0.711 7.993 8.019 31 7.283 -8.298 7.283 8.777 -0.784 0.000 1.000 0.000 -0.784 0.711 7.993 8.019 32 8.313 -7.582 8.313 9.695 -0.676 0.000 1.000 0.000 -0.676 0.706 9.019 9.059 33 9.074 -8.120 9.074 10.551 -0.727 0.000 1.000 0.000 -0.727 0.750 9.824 9.844 34 9.074 -8.120 9.074 10.551 -0.727 0.000 1.000 0.000 -0.727 0.750 9.824 9.844 35 9.609 -8.106 9.609 11.101 -0.685 0.000 1.000 0.000 -0.685 0.807 10.416 10.433 36 9.609 -8.106 9.609 11.101 -0.685 0.000 1.000 0.000 -0.685 0.807 10.416 10.433 E^0_gap 4.241 E^GW_gap 5.458 DeltaE^GW_gap 1.217 k = 0.333 0.333 0.333, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.519 -14.515 -20.519 -17.848 -4.575 0.000 1.000 0.000 -4.575 -1.903 -22.422 -22.427 2 -15.691 -21.377 -15.691 -11.709 -4.945 0.000 1.000 0.000 -4.945 -0.963 -16.654 -16.708 3 -15.691 -21.377 -15.691 -11.709 -4.945 0.000 1.000 0.000 -4.945 -0.963 -16.654 -16.708 4 -15.586 -21.650 -15.586 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.472 5 -15.586 -21.650 -15.586 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.472 6 -15.586 -21.650 -15.586 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.469 7 -13.802 -15.349 -13.802 -10.982 -4.894 0.000 1.000 0.000 -4.894 -2.073 -15.876 -15.887 8 -13.589 -15.781 -13.589 -10.689 -4.928 0.000 1.000 0.000 -4.928 -2.029 -15.617 -15.575 9 -13.589 -15.781 -13.589 -10.689 -4.928 0.000 1.000 0.000 -4.928 -2.029 -15.617 -15.575 10 -7.572 -12.481 -7.572 -5.227 -3.524 0.000 1.000 0.000 -3.524 -1.179 -8.751 -8.750 11 -7.239 -12.780 -7.239 -4.885 -3.467 0.000 1.000 0.000 -3.467 -1.113 -8.352 -8.368 12 -7.239 -12.780 -7.239 -4.885 -3.467 0.000 1.000 0.000 -3.467 -1.113 -8.352 -8.368 13 -7.215 -12.828 -7.215 -4.852 -3.471 0.000 1.000 0.000 -3.471 -1.108 -8.323 -8.338 14 -2.338 -13.663 -2.338 0.200 -3.575 0.000 1.000 0.000 -3.575 -1.036 -3.374 -3.427 15 -2.338 -13.663 -2.338 0.200 -3.575 0.000 1.000 0.000 -3.575 -1.036 -3.374 -3.407 16 -2.240 -12.805 -2.240 0.120 -3.515 0.000 1.000 0.000 -3.515 -1.155 -3.395 -3.407 17 -2.025 -13.278 -2.025 0.425 -3.591 0.000 1.000 0.000 -3.591 -1.141 -3.165 -3.172 18 -2.025 -13.278 -2.025 0.425 -3.591 0.000 1.000 0.000 -3.591 -1.141 -3.165 -3.172 19 -1.345 -14.066 -1.345 1.248 -3.717 0.000 1.000 0.000 -3.717 -1.124 -2.469 -2.469 20 -1.345 -14.066 -1.345 1.248 -3.717 0.000 1.000 0.000 -3.717 -1.124 -2.469 -2.469 21 -1.306 -14.088 -1.306 1.291 -3.733 0.000 1.000 0.000 -3.733 -1.137 -2.442 -2.442 22 -0.405 -14.034 -0.405 2.200 -3.307 0.000 1.000 0.000 -3.307 -0.702 -1.107 -1.129 23 3.836 -10.735 3.836 5.841 -1.489 0.000 1.000 0.000 -1.489 0.515 4.351 4.355 24 3.836 -10.735 3.836 5.841 -1.489 0.000 1.000 0.000 -1.489 0.515 4.351 4.355 25 4.041 -10.813 4.041 6.053 -1.502 0.000 1.000 0.000 -1.502 0.510 4.551 4.538 26 6.070 -7.322 6.070 7.366 -0.675 0.000 1.000 0.000 -0.675 0.621 6.691 6.712 27 6.661 -8.024 6.661 8.101 -0.766 0.000 1.000 0.000 -0.766 0.673 7.335 7.339 28 6.661 -8.024 6.661 8.101 -0.766 0.000 1.000 0.000 -0.766 0.673 7.335 7.339 29 6.994 -8.248 6.994 8.470 -0.791 0.000 1.000 0.000 -0.791 0.685 7.680 7.719 30 7.283 -8.298 7.283 8.777 -0.784 0.000 1.000 0.000 -0.784 0.711 7.993 8.019 31 7.283 -8.298 7.283 8.777 -0.784 0.000 1.000 0.000 -0.784 0.711 7.993 8.019 32 8.313 -7.582 8.313 9.695 -0.676 0.000 1.000 0.000 -0.676 0.706 9.019 9.059 33 9.074 -8.120 9.074 10.551 -0.727 0.000 1.000 0.000 -0.727 0.750 9.824 9.844 34 9.074 -8.120 9.074 10.551 -0.727 0.000 1.000 0.000 -0.727 0.750 9.824 9.844 35 9.609 -8.106 9.609 11.101 -0.685 0.000 1.000 0.000 -0.685 0.807 10.416 10.433 36 9.609 -8.106 9.609 11.101 -0.685 0.000 1.000 0.000 -0.685 0.807 10.416 10.433 E^0_gap 4.241 E^GW_gap 5.458 DeltaE^GW_gap 1.217 k = 0.500 0.333 0.333, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.519 -14.516 -20.519 -17.847 -4.575 0.000 1.000 0.000 -4.575 -1.903 -22.422 -22.426 2 -15.691 -21.377 -15.691 -11.709 -4.945 0.000 1.000 0.000 -4.945 -0.963 -16.654 -16.708 3 -15.663 -21.509 -15.663 -11.656 -4.946 0.000 1.000 0.000 -4.946 -0.939 -16.601 -16.632 4 -15.586 -21.649 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.468 -16.472 5 -15.586 -21.649 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.468 -16.471 6 -15.586 -21.650 -15.586 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.470 7 -13.732 -15.496 -13.732 -10.884 -4.905 0.000 1.000 0.000 -4.905 -2.057 -15.789 -15.775 8 -13.692 -15.491 -13.692 -10.847 -4.920 0.000 1.000 0.000 -4.920 -2.075 -15.767 -15.775 9 -13.588 -15.784 -13.588 -10.688 -4.928 0.000 1.000 0.000 -4.928 -2.029 -15.616 -15.574 10 -7.707 -12.424 -7.707 -5.372 -3.526 0.000 1.000 0.000 -3.526 -1.191 -8.898 -8.897 11 -7.245 -12.770 -7.245 -4.894 -3.465 0.000 1.000 0.000 -3.465 -1.113 -8.358 -8.376 12 -7.244 -12.769 -7.244 -4.892 -3.466 0.000 1.000 0.000 -3.466 -1.114 -8.358 -8.375 13 -7.228 -12.802 -7.228 -4.870 -3.468 0.000 1.000 0.000 -3.468 -1.110 -8.339 -8.355 14 -2.287 -13.840 -2.287 0.286 -3.587 0.000 1.000 0.000 -3.587 -1.014 -3.302 -3.404 15 -2.212 -12.884 -2.212 0.162 -3.536 0.000 1.000 0.000 -3.536 -1.162 -3.374 -3.314 16 -2.154 -13.315 -2.154 0.308 -3.572 0.000 1.000 0.000 -3.572 -1.110 -3.264 -3.312 17 -2.102 -13.099 -2.102 0.313 -3.575 0.000 1.000 0.000 -3.575 -1.160 -3.262 -3.288 18 -1.909 -14.054 -1.909 0.695 -3.644 0.000 1.000 0.000 -3.644 -1.040 -2.949 -2.928 19 -1.338 -13.972 -1.338 1.238 -3.703 0.000 1.000 0.000 -3.703 -1.127 -2.465 -2.475 20 -1.336 -14.063 -1.336 1.256 -3.720 0.000 1.000 0.000 -3.720 -1.128 -2.464 -2.464 21 -1.260 -14.145 -1.260 1.347 -3.741 0.000 1.000 0.000 -3.741 -1.134 -2.394 -2.396 22 0.029 -14.458 0.029 2.709 -3.351 0.000 1.000 0.000 -3.351 -0.671 -0.642 -0.655 23 3.091 -10.255 3.091 5.015 -1.445 0.000 1.000 0.000 -1.445 0.479 3.570 3.570 24 3.719 -10.613 3.719 5.701 -1.470 0.000 1.000 0.000 -1.470 0.511 4.230 4.234 25 3.878 -10.728 3.878 5.876 -1.493 0.000 1.000 0.000 -1.493 0.505 4.383 4.375 26 6.203 -7.051 6.203 7.444 -0.616 0.000 1.000 0.000 -0.616 0.625 6.828 6.831 27 6.580 -8.354 6.580 8.081 -0.830 0.000 1.000 0.000 -0.830 0.670 7.250 7.283 28 6.774 -8.441 6.774 8.288 -0.832 0.000 1.000 0.000 -0.832 0.682 7.456 7.477 29 6.788 -8.054 6.788 8.229 -0.764 0.000 1.000 0.000 -0.764 0.677 7.465 7.483 30 7.180 -7.941 7.180 8.604 -0.724 0.000 1.000 0.000 -0.724 0.699 7.879 7.887 31 7.612 -8.386 7.612 9.110 -0.769 0.000 1.000 0.000 -0.769 0.729 8.341 8.358 32 8.476 -7.573 8.476 9.868 -0.685 0.000 1.000 0.000 -0.685 0.707 9.183 9.218 33 8.782 -7.829 8.782 10.203 -0.696 0.000 1.000 0.000 -0.696 0.725 9.507 9.540 34 9.226 -8.099 9.226 10.707 -0.731 0.000 1.000 0.000 -0.731 0.750 9.977 9.999 35 9.582 -8.055 9.582 11.071 -0.680 0.000 1.000 0.000 -0.680 0.809 10.391 10.408 36 9.718 -8.075 9.718 11.204 -0.681 0.000 1.000 0.000 -0.681 0.805 10.523 10.543 E^0_gap 3.062 E^GW_gap 4.212 DeltaE^GW_gap 1.150 k = 0.500 0.333 0.333, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.519 -14.516 -20.519 -17.847 -4.575 0.000 1.000 0.000 -4.575 -1.903 -22.422 -22.426 2 -15.691 -21.377 -15.691 -11.709 -4.945 0.000 1.000 0.000 -4.945 -0.963 -16.654 -16.708 3 -15.663 -21.509 -15.663 -11.656 -4.946 0.000 1.000 0.000 -4.946 -0.939 -16.601 -16.632 4 -15.586 -21.649 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.468 -16.472 5 -15.586 -21.649 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.468 -16.471 6 -15.586 -21.650 -15.586 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.470 7 -13.732 -15.496 -13.732 -10.884 -4.905 0.000 1.000 0.000 -4.905 -2.057 -15.789 -15.775 8 -13.692 -15.491 -13.692 -10.847 -4.920 0.000 1.000 0.000 -4.920 -2.075 -15.767 -15.775 9 -13.588 -15.784 -13.588 -10.688 -4.928 0.000 1.000 0.000 -4.928 -2.029 -15.616 -15.574 10 -7.707 -12.424 -7.707 -5.372 -3.526 0.000 1.000 0.000 -3.526 -1.191 -8.898 -8.897 11 -7.245 -12.770 -7.245 -4.894 -3.465 0.000 1.000 0.000 -3.465 -1.113 -8.358 -8.376 12 -7.244 -12.769 -7.244 -4.892 -3.466 0.000 1.000 0.000 -3.466 -1.114 -8.358 -8.375 13 -7.228 -12.802 -7.228 -4.870 -3.468 0.000 1.000 0.000 -3.468 -1.110 -8.339 -8.355 14 -2.287 -13.840 -2.287 0.286 -3.587 0.000 1.000 0.000 -3.587 -1.014 -3.302 -3.404 15 -2.212 -12.884 -2.212 0.162 -3.536 0.000 1.000 0.000 -3.536 -1.162 -3.374 -3.314 16 -2.154 -13.315 -2.154 0.308 -3.572 0.000 1.000 0.000 -3.572 -1.110 -3.264 -3.312 17 -2.102 -13.099 -2.102 0.313 -3.575 0.000 1.000 0.000 -3.575 -1.160 -3.262 -3.288 18 -1.909 -14.054 -1.909 0.695 -3.644 0.000 1.000 0.000 -3.644 -1.040 -2.949 -2.928 19 -1.338 -13.972 -1.338 1.238 -3.703 0.000 1.000 0.000 -3.703 -1.127 -2.465 -2.475 20 -1.336 -14.063 -1.336 1.256 -3.720 0.000 1.000 0.000 -3.720 -1.128 -2.464 -2.464 21 -1.260 -14.145 -1.260 1.347 -3.741 0.000 1.000 0.000 -3.741 -1.134 -2.394 -2.396 22 0.029 -14.458 0.029 2.709 -3.351 0.000 1.000 0.000 -3.351 -0.671 -0.642 -0.655 23 3.091 -10.255 3.091 5.015 -1.445 0.000 1.000 0.000 -1.445 0.479 3.570 3.570 24 3.719 -10.613 3.719 5.701 -1.470 0.000 1.000 0.000 -1.470 0.511 4.230 4.234 25 3.878 -10.728 3.878 5.876 -1.493 0.000 1.000 0.000 -1.493 0.505 4.383 4.375 26 6.203 -7.051 6.203 7.444 -0.616 0.000 1.000 0.000 -0.616 0.625 6.828 6.831 27 6.580 -8.354 6.580 8.081 -0.830 0.000 1.000 0.000 -0.830 0.670 7.250 7.283 28 6.774 -8.441 6.774 8.288 -0.832 0.000 1.000 0.000 -0.832 0.682 7.456 7.477 29 6.788 -8.054 6.788 8.229 -0.764 0.000 1.000 0.000 -0.764 0.677 7.465 7.483 30 7.180 -7.941 7.180 8.604 -0.724 0.000 1.000 0.000 -0.724 0.699 7.879 7.887 31 7.612 -8.386 7.612 9.110 -0.769 0.000 1.000 0.000 -0.769 0.729 8.341 8.358 32 8.476 -7.573 8.476 9.868 -0.685 0.000 1.000 0.000 -0.685 0.707 9.183 9.218 33 8.782 -7.829 8.782 10.203 -0.696 0.000 1.000 0.000 -0.696 0.725 9.507 9.540 34 9.226 -8.099 9.226 10.707 -0.731 0.000 1.000 0.000 -0.731 0.750 9.977 9.999 35 9.582 -8.055 9.582 11.071 -0.680 0.000 1.000 0.000 -0.680 0.809 10.391 10.408 36 9.718 -8.075 9.718 11.204 -0.681 0.000 1.000 0.000 -0.681 0.805 10.523 10.543 E^0_gap 3.062 E^GW_gap 4.212 DeltaE^GW_gap 1.150 k = -0.333 0.333 0.333, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.519 -14.515 -20.519 -17.848 -4.575 0.000 1.000 0.000 -4.575 -1.903 -22.422 -22.427 2 -15.691 -21.377 -15.691 -11.709 -4.945 0.000 1.000 0.000 -4.945 -0.963 -16.654 -16.708 3 -15.691 -21.377 -15.691 -11.709 -4.945 0.000 1.000 0.000 -4.945 -0.963 -16.654 -16.708 4 -15.586 -21.650 -15.586 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.472 5 -15.586 -21.650 -15.586 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.472 6 -15.586 -21.650 -15.586 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.469 7 -13.802 -15.349 -13.802 -10.982 -4.894 0.000 1.000 0.000 -4.894 -2.073 -15.876 -15.887 8 -13.589 -15.781 -13.589 -10.689 -4.928 0.000 1.000 0.000 -4.928 -2.029 -15.617 -15.575 9 -13.589 -15.781 -13.589 -10.689 -4.928 0.000 1.000 0.000 -4.928 -2.029 -15.617 -15.575 10 -7.572 -12.481 -7.572 -5.227 -3.524 0.000 1.000 0.000 -3.524 -1.179 -8.751 -8.750 11 -7.239 -12.780 -7.239 -4.885 -3.467 0.000 1.000 0.000 -3.467 -1.113 -8.352 -8.368 12 -7.239 -12.780 -7.239 -4.885 -3.467 0.000 1.000 0.000 -3.467 -1.113 -8.352 -8.368 13 -7.215 -12.828 -7.215 -4.852 -3.471 0.000 1.000 0.000 -3.471 -1.108 -8.323 -8.338 14 -2.338 -13.663 -2.338 0.200 -3.575 0.000 1.000 0.000 -3.575 -1.036 -3.374 -3.427 15 -2.338 -13.663 -2.338 0.200 -3.575 0.000 1.000 0.000 -3.575 -1.036 -3.374 -3.407 16 -2.240 -12.805 -2.240 0.120 -3.515 0.000 1.000 0.000 -3.515 -1.155 -3.395 -3.407 17 -2.025 -13.278 -2.025 0.425 -3.591 0.000 1.000 0.000 -3.591 -1.141 -3.165 -3.172 18 -2.025 -13.278 -2.025 0.425 -3.591 0.000 1.000 0.000 -3.591 -1.141 -3.165 -3.172 19 -1.345 -14.066 -1.345 1.248 -3.717 0.000 1.000 0.000 -3.717 -1.124 -2.469 -2.469 20 -1.345 -14.066 -1.345 1.248 -3.717 0.000 1.000 0.000 -3.717 -1.124 -2.469 -2.469 21 -1.306 -14.088 -1.306 1.291 -3.733 0.000 1.000 0.000 -3.733 -1.137 -2.442 -2.442 22 -0.405 -14.034 -0.405 2.200 -3.307 0.000 1.000 0.000 -3.307 -0.702 -1.107 -1.129 23 3.836 -10.735 3.836 5.841 -1.489 0.000 1.000 0.000 -1.489 0.515 4.351 4.355 24 3.836 -10.735 3.836 5.841 -1.489 0.000 1.000 0.000 -1.489 0.515 4.351 4.355 25 4.041 -10.813 4.041 6.053 -1.502 0.000 1.000 0.000 -1.502 0.510 4.551 4.538 26 6.070 -7.322 6.070 7.366 -0.675 0.000 1.000 0.000 -0.675 0.621 6.691 6.712 27 6.661 -8.024 6.661 8.101 -0.766 0.000 1.000 0.000 -0.766 0.673 7.335 7.339 28 6.661 -8.024 6.661 8.101 -0.766 0.000 1.000 0.000 -0.766 0.673 7.335 7.339 29 6.994 -8.248 6.994 8.470 -0.791 0.000 1.000 0.000 -0.791 0.685 7.680 7.719 30 7.283 -8.298 7.283 8.777 -0.784 0.000 1.000 0.000 -0.784 0.711 7.993 8.019 31 7.283 -8.298 7.283 8.777 -0.784 0.000 1.000 0.000 -0.784 0.711 7.993 8.019 32 8.313 -7.582 8.313 9.695 -0.676 0.000 1.000 0.000 -0.676 0.706 9.019 9.059 33 9.074 -8.120 9.074 10.551 -0.727 0.000 1.000 0.000 -0.727 0.750 9.824 9.844 34 9.074 -8.120 9.074 10.551 -0.727 0.000 1.000 0.000 -0.727 0.750 9.824 9.844 35 9.609 -8.106 9.609 11.101 -0.685 0.000 1.000 0.000 -0.685 0.807 10.416 10.433 36 9.609 -8.106 9.609 11.101 -0.685 0.000 1.000 0.000 -0.685 0.807 10.416 10.433 E^0_gap 4.241 E^GW_gap 5.458 DeltaE^GW_gap 1.217 k = -0.333 0.333 0.333, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.519 -14.515 -20.519 -17.848 -4.575 0.000 1.000 0.000 -4.575 -1.903 -22.422 -22.427 2 -15.691 -21.377 -15.691 -11.709 -4.945 0.000 1.000 0.000 -4.945 -0.963 -16.654 -16.708 3 -15.691 -21.377 -15.691 -11.709 -4.945 0.000 1.000 0.000 -4.945 -0.963 -16.654 -16.708 4 -15.586 -21.650 -15.586 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.472 5 -15.586 -21.650 -15.586 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.472 6 -15.586 -21.650 -15.586 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.469 7 -13.802 -15.349 -13.802 -10.982 -4.894 0.000 1.000 0.000 -4.894 -2.073 -15.876 -15.887 8 -13.589 -15.781 -13.589 -10.689 -4.928 0.000 1.000 0.000 -4.928 -2.029 -15.617 -15.575 9 -13.589 -15.781 -13.589 -10.689 -4.928 0.000 1.000 0.000 -4.928 -2.029 -15.617 -15.575 10 -7.572 -12.481 -7.572 -5.227 -3.524 0.000 1.000 0.000 -3.524 -1.179 -8.751 -8.750 11 -7.239 -12.780 -7.239 -4.885 -3.467 0.000 1.000 0.000 -3.467 -1.113 -8.352 -8.368 12 -7.239 -12.780 -7.239 -4.885 -3.467 0.000 1.000 0.000 -3.467 -1.113 -8.352 -8.368 13 -7.215 -12.828 -7.215 -4.852 -3.471 0.000 1.000 0.000 -3.471 -1.108 -8.323 -8.338 14 -2.338 -13.663 -2.338 0.200 -3.575 0.000 1.000 0.000 -3.575 -1.036 -3.374 -3.427 15 -2.338 -13.663 -2.338 0.200 -3.575 0.000 1.000 0.000 -3.575 -1.036 -3.374 -3.407 16 -2.240 -12.805 -2.240 0.120 -3.515 0.000 1.000 0.000 -3.515 -1.155 -3.395 -3.407 17 -2.025 -13.278 -2.025 0.425 -3.591 0.000 1.000 0.000 -3.591 -1.141 -3.165 -3.172 18 -2.025 -13.278 -2.025 0.425 -3.591 0.000 1.000 0.000 -3.591 -1.141 -3.165 -3.172 19 -1.345 -14.066 -1.345 1.248 -3.717 0.000 1.000 0.000 -3.717 -1.124 -2.469 -2.469 20 -1.345 -14.066 -1.345 1.248 -3.717 0.000 1.000 0.000 -3.717 -1.124 -2.469 -2.469 21 -1.306 -14.088 -1.306 1.291 -3.733 0.000 1.000 0.000 -3.733 -1.137 -2.442 -2.442 22 -0.405 -14.034 -0.405 2.200 -3.307 0.000 1.000 0.000 -3.307 -0.702 -1.107 -1.129 23 3.836 -10.735 3.836 5.841 -1.489 0.000 1.000 0.000 -1.489 0.515 4.351 4.355 24 3.836 -10.735 3.836 5.841 -1.489 0.000 1.000 0.000 -1.489 0.515 4.351 4.355 25 4.041 -10.813 4.041 6.053 -1.502 0.000 1.000 0.000 -1.502 0.510 4.551 4.538 26 6.070 -7.322 6.070 7.366 -0.675 0.000 1.000 0.000 -0.675 0.621 6.691 6.712 27 6.661 -8.024 6.661 8.101 -0.766 0.000 1.000 0.000 -0.766 0.673 7.335 7.339 28 6.661 -8.024 6.661 8.101 -0.766 0.000 1.000 0.000 -0.766 0.673 7.335 7.339 29 6.994 -8.248 6.994 8.470 -0.791 0.000 1.000 0.000 -0.791 0.685 7.680 7.719 30 7.283 -8.298 7.283 8.777 -0.784 0.000 1.000 0.000 -0.784 0.711 7.993 8.019 31 7.283 -8.298 7.283 8.777 -0.784 0.000 1.000 0.000 -0.784 0.711 7.993 8.019 32 8.313 -7.582 8.313 9.695 -0.676 0.000 1.000 0.000 -0.676 0.706 9.019 9.059 33 9.074 -8.120 9.074 10.551 -0.727 0.000 1.000 0.000 -0.727 0.750 9.824 9.844 34 9.074 -8.120 9.074 10.551 -0.727 0.000 1.000 0.000 -0.727 0.750 9.824 9.844 35 9.609 -8.106 9.609 11.101 -0.685 0.000 1.000 0.000 -0.685 0.807 10.416 10.433 36 9.609 -8.106 9.609 11.101 -0.685 0.000 1.000 0.000 -0.685 0.807 10.416 10.433 E^0_gap 4.241 E^GW_gap 5.458 DeltaE^GW_gap 1.217 k = 0.500 0.500 0.333, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.519 -14.517 -20.519 -17.847 -4.575 0.000 1.000 0.000 -4.575 -1.903 -22.422 -22.426 2 -15.677 -21.440 -15.677 -11.683 -4.945 0.000 1.000 0.000 -4.945 -0.951 -16.628 -16.673 3 -15.648 -21.587 -15.648 -11.626 -4.946 0.000 1.000 0.000 -4.946 -0.924 -16.572 -16.579 4 -15.586 -21.648 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.882 -16.468 -16.471 5 -15.586 -21.649 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.468 -16.471 6 -15.586 -21.649 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.468 -16.471 7 -13.691 -15.493 -13.691 -10.846 -4.920 0.000 1.000 0.000 -4.920 -2.075 -15.766 -15.774 8 -13.691 -15.493 -13.691 -10.846 -4.920 0.000 1.000 0.000 -4.920 -2.075 -15.766 -15.774 9 -13.659 -15.644 -13.659 -10.785 -4.917 0.000 1.000 0.000 -4.917 -2.042 -15.702 -15.671 10 -7.842 -12.359 -7.842 -5.518 -3.526 0.000 1.000 0.000 -3.526 -1.202 -9.044 -9.044 11 -7.253 -12.754 -7.253 -4.904 -3.463 0.000 1.000 0.000 -3.463 -1.115 -8.367 -8.386 12 -7.253 -12.754 -7.253 -4.904 -3.463 0.000 1.000 0.000 -3.463 -1.115 -8.367 -8.386 13 -7.241 -12.774 -7.241 -4.889 -3.466 0.000 1.000 0.000 -3.466 -1.113 -8.354 -8.373 14 -2.203 -12.949 -2.203 0.184 -3.550 0.000 1.000 0.000 -3.550 -1.163 -3.366 -3.397 15 -2.139 -14.054 -2.139 0.474 -3.611 0.000 1.000 0.000 -3.611 -0.999 -3.138 -3.298 16 -2.114 -13.099 -2.114 0.302 -3.575 0.000 1.000 0.000 -3.575 -1.159 -3.273 -3.298 17 -2.114 -13.099 -2.114 0.302 -3.575 0.000 1.000 0.000 -3.575 -1.159 -3.273 -3.144 18 -1.739 -14.619 -1.739 0.973 -3.701 0.000 1.000 0.000 -3.701 -0.989 -2.727 -2.720 19 -1.301 -14.051 -1.301 1.289 -3.720 0.000 1.000 0.000 -3.720 -1.130 -2.431 -2.437 20 -1.301 -14.051 -1.301 1.289 -3.720 0.000 1.000 0.000 -3.720 -1.130 -2.431 -2.437 21 -1.201 -14.230 -1.201 1.422 -3.753 0.000 1.000 0.000 -3.753 -1.130 -2.331 -2.332 22 0.418 -14.803 0.418 3.158 -3.383 0.000 1.000 0.000 -3.383 -0.643 -0.225 -0.233 23 2.964 -10.076 2.964 4.854 -1.413 0.000 1.000 0.000 -1.413 0.478 3.441 3.437 24 2.964 -10.076 2.964 4.854 -1.413 0.000 1.000 0.000 -1.413 0.478 3.441 3.437 25 3.686 -10.559 3.686 5.654 -1.466 0.000 1.000 0.000 -1.466 0.502 4.188 4.183 26 6.217 -6.746 6.217 7.395 -0.559 0.000 1.000 0.000 -0.559 0.619 6.836 6.844 27 6.576 -8.435 6.576 8.088 -0.842 0.000 1.000 0.000 -0.842 0.670 7.246 7.279 28 6.612 -8.239 6.612 8.091 -0.805 0.000 1.000 0.000 -0.805 0.674 7.287 7.301 29 6.612 -8.239 6.612 8.091 -0.805 0.000 1.000 0.000 -0.805 0.674 7.287 7.301 30 7.370 -8.137 7.370 8.821 -0.739 0.000 1.000 0.000 -0.739 0.712 8.082 8.091 31 7.769 -8.533 7.769 9.282 -0.773 0.000 1.000 0.000 -0.773 0.740 8.509 8.510 32 8.725 -7.553 8.725 10.116 -0.679 0.000 1.000 0.000 -0.679 0.712 9.437 9.474 33 8.725 -7.553 8.725 10.116 -0.679 0.000 1.000 0.000 -0.679 0.712 9.437 9.474 34 9.198 -7.903 9.198 10.642 -0.707 0.000 1.000 0.000 -0.707 0.737 9.936 9.975 35 9.776 -8.102 9.776 11.268 -0.688 0.000 1.000 0.000 -0.688 0.804 10.580 10.594 36 9.776 -8.102 9.776 11.268 -0.688 0.000 1.000 0.000 -0.688 0.804 10.580 10.594 E^0_gap 2.545 E^GW_gap 3.667 DeltaE^GW_gap 1.121 k = 0.500 0.500 0.333, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.519 -14.517 -20.519 -17.847 -4.575 0.000 1.000 0.000 -4.575 -1.903 -22.422 -22.426 2 -15.677 -21.440 -15.677 -11.683 -4.945 0.000 1.000 0.000 -4.945 -0.951 -16.628 -16.673 3 -15.648 -21.587 -15.648 -11.626 -4.946 0.000 1.000 0.000 -4.946 -0.924 -16.572 -16.579 4 -15.586 -21.648 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.882 -16.468 -16.471 5 -15.586 -21.649 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.468 -16.471 6 -15.586 -21.649 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.468 -16.471 7 -13.691 -15.493 -13.691 -10.846 -4.920 0.000 1.000 0.000 -4.920 -2.075 -15.766 -15.774 8 -13.691 -15.493 -13.691 -10.846 -4.920 0.000 1.000 0.000 -4.920 -2.075 -15.766 -15.774 9 -13.659 -15.644 -13.659 -10.785 -4.917 0.000 1.000 0.000 -4.917 -2.042 -15.702 -15.671 10 -7.842 -12.359 -7.842 -5.518 -3.526 0.000 1.000 0.000 -3.526 -1.202 -9.044 -9.044 11 -7.253 -12.754 -7.253 -4.904 -3.463 0.000 1.000 0.000 -3.463 -1.115 -8.367 -8.386 12 -7.253 -12.754 -7.253 -4.904 -3.463 0.000 1.000 0.000 -3.463 -1.115 -8.367 -8.386 13 -7.241 -12.774 -7.241 -4.889 -3.466 0.000 1.000 0.000 -3.466 -1.113 -8.354 -8.373 14 -2.203 -12.949 -2.203 0.184 -3.550 0.000 1.000 0.000 -3.550 -1.163 -3.366 -3.397 15 -2.139 -14.054 -2.139 0.474 -3.611 0.000 1.000 0.000 -3.611 -0.999 -3.138 -3.298 16 -2.114 -13.099 -2.114 0.302 -3.575 0.000 1.000 0.000 -3.575 -1.159 -3.273 -3.298 17 -2.114 -13.099 -2.114 0.302 -3.575 0.000 1.000 0.000 -3.575 -1.159 -3.273 -3.144 18 -1.739 -14.619 -1.739 0.973 -3.701 0.000 1.000 0.000 -3.701 -0.989 -2.727 -2.720 19 -1.301 -14.051 -1.301 1.289 -3.720 0.000 1.000 0.000 -3.720 -1.130 -2.431 -2.437 20 -1.301 -14.051 -1.301 1.289 -3.720 0.000 1.000 0.000 -3.720 -1.130 -2.431 -2.437 21 -1.201 -14.230 -1.201 1.422 -3.753 0.000 1.000 0.000 -3.753 -1.130 -2.331 -2.332 22 0.418 -14.803 0.418 3.158 -3.383 0.000 1.000 0.000 -3.383 -0.643 -0.225 -0.233 23 2.964 -10.076 2.964 4.854 -1.413 0.000 1.000 0.000 -1.413 0.478 3.441 3.437 24 2.964 -10.076 2.964 4.854 -1.413 0.000 1.000 0.000 -1.413 0.478 3.441 3.437 25 3.686 -10.559 3.686 5.654 -1.466 0.000 1.000 0.000 -1.466 0.502 4.188 4.183 26 6.217 -6.746 6.217 7.395 -0.559 0.000 1.000 0.000 -0.559 0.619 6.836 6.844 27 6.576 -8.435 6.576 8.088 -0.842 0.000 1.000 0.000 -0.842 0.670 7.246 7.279 28 6.612 -8.239 6.612 8.091 -0.805 0.000 1.000 0.000 -0.805 0.674 7.287 7.301 29 6.612 -8.239 6.612 8.091 -0.805 0.000 1.000 0.000 -0.805 0.674 7.287 7.301 30 7.370 -8.137 7.370 8.821 -0.739 0.000 1.000 0.000 -0.739 0.712 8.082 8.091 31 7.769 -8.533 7.769 9.282 -0.773 0.000 1.000 0.000 -0.773 0.740 8.509 8.510 32 8.725 -7.553 8.725 10.116 -0.679 0.000 1.000 0.000 -0.679 0.712 9.437 9.474 33 8.725 -7.553 8.725 10.116 -0.679 0.000 1.000 0.000 -0.679 0.712 9.437 9.474 34 9.198 -7.903 9.198 10.642 -0.707 0.000 1.000 0.000 -0.707 0.737 9.936 9.975 35 9.776 -8.102 9.776 11.268 -0.688 0.000 1.000 0.000 -0.688 0.804 10.580 10.594 36 9.776 -8.102 9.776 11.268 -0.688 0.000 1.000 0.000 -0.688 0.804 10.580 10.594 E^0_gap 2.545 E^GW_gap 3.667 DeltaE^GW_gap 1.121 k = -0.333 0.500 0.333, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.519 -14.516 -20.519 -17.847 -4.575 0.000 1.000 0.000 -4.575 -1.903 -22.422 -22.426 2 -15.691 -21.377 -15.691 -11.709 -4.945 0.000 1.000 0.000 -4.945 -0.963 -16.654 -16.708 3 -15.663 -21.509 -15.663 -11.656 -4.946 0.000 1.000 0.000 -4.946 -0.939 -16.601 -16.632 4 -15.586 -21.649 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.468 -16.472 5 -15.586 -21.649 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.468 -16.471 6 -15.586 -21.650 -15.586 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.470 7 -13.732 -15.496 -13.732 -10.884 -4.905 0.000 1.000 0.000 -4.905 -2.057 -15.789 -15.775 8 -13.692 -15.491 -13.692 -10.847 -4.920 0.000 1.000 0.000 -4.920 -2.075 -15.767 -15.775 9 -13.588 -15.784 -13.588 -10.688 -4.928 0.000 1.000 0.000 -4.928 -2.029 -15.616 -15.574 10 -7.707 -12.424 -7.707 -5.372 -3.526 0.000 1.000 0.000 -3.526 -1.191 -8.898 -8.897 11 -7.245 -12.770 -7.245 -4.894 -3.465 0.000 1.000 0.000 -3.465 -1.113 -8.358 -8.376 12 -7.244 -12.769 -7.244 -4.892 -3.466 0.000 1.000 0.000 -3.466 -1.114 -8.358 -8.375 13 -7.228 -12.802 -7.228 -4.870 -3.468 0.000 1.000 0.000 -3.468 -1.110 -8.339 -8.355 14 -2.287 -13.840 -2.287 0.286 -3.587 0.000 1.000 0.000 -3.587 -1.014 -3.302 -3.404 15 -2.212 -12.884 -2.212 0.162 -3.536 0.000 1.000 0.000 -3.536 -1.162 -3.374 -3.314 16 -2.154 -13.315 -2.154 0.308 -3.572 0.000 1.000 0.000 -3.572 -1.110 -3.264 -3.312 17 -2.102 -13.099 -2.102 0.313 -3.575 0.000 1.000 0.000 -3.575 -1.160 -3.262 -3.288 18 -1.909 -14.054 -1.909 0.695 -3.644 0.000 1.000 0.000 -3.644 -1.040 -2.949 -2.928 19 -1.338 -13.972 -1.338 1.238 -3.703 0.000 1.000 0.000 -3.703 -1.127 -2.465 -2.475 20 -1.336 -14.063 -1.336 1.256 -3.720 0.000 1.000 0.000 -3.720 -1.128 -2.464 -2.464 21 -1.260 -14.145 -1.260 1.347 -3.741 0.000 1.000 0.000 -3.741 -1.134 -2.394 -2.396 22 0.029 -14.458 0.029 2.709 -3.351 0.000 1.000 0.000 -3.351 -0.671 -0.642 -0.655 23 3.091 -10.255 3.091 5.015 -1.445 0.000 1.000 0.000 -1.445 0.479 3.570 3.570 24 3.719 -10.613 3.719 5.701 -1.470 0.000 1.000 0.000 -1.470 0.511 4.230 4.234 25 3.878 -10.728 3.878 5.876 -1.493 0.000 1.000 0.000 -1.493 0.505 4.383 4.375 26 6.203 -7.051 6.203 7.444 -0.616 0.000 1.000 0.000 -0.616 0.625 6.828 6.831 27 6.580 -8.354 6.580 8.081 -0.830 0.000 1.000 0.000 -0.830 0.670 7.250 7.283 28 6.774 -8.441 6.774 8.288 -0.832 0.000 1.000 0.000 -0.832 0.682 7.456 7.477 29 6.788 -8.054 6.788 8.229 -0.764 0.000 1.000 0.000 -0.764 0.677 7.465 7.483 30 7.180 -7.941 7.180 8.604 -0.724 0.000 1.000 0.000 -0.724 0.699 7.879 7.887 31 7.612 -8.386 7.612 9.110 -0.769 0.000 1.000 0.000 -0.769 0.729 8.341 8.358 32 8.476 -7.573 8.476 9.868 -0.685 0.000 1.000 0.000 -0.685 0.707 9.183 9.218 33 8.782 -7.829 8.782 10.203 -0.696 0.000 1.000 0.000 -0.696 0.725 9.507 9.540 34 9.226 -8.099 9.226 10.707 -0.731 0.000 1.000 0.000 -0.731 0.750 9.977 9.999 35 9.582 -8.055 9.582 11.071 -0.680 0.000 1.000 0.000 -0.680 0.809 10.391 10.408 36 9.718 -8.075 9.718 11.204 -0.681 0.000 1.000 0.000 -0.681 0.805 10.523 10.543 E^0_gap 3.062 E^GW_gap 4.212 DeltaE^GW_gap 1.150 k = -0.333 0.500 0.333, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.519 -14.516 -20.519 -17.847 -4.575 0.000 1.000 0.000 -4.575 -1.903 -22.422 -22.426 2 -15.691 -21.377 -15.691 -11.709 -4.945 0.000 1.000 0.000 -4.945 -0.963 -16.654 -16.708 3 -15.663 -21.509 -15.663 -11.656 -4.946 0.000 1.000 0.000 -4.946 -0.939 -16.601 -16.632 4 -15.586 -21.649 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.468 -16.472 5 -15.586 -21.649 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.468 -16.471 6 -15.586 -21.650 -15.586 -11.546 -4.921 0.000 1.000 0.000 -4.921 -0.881 -16.467 -16.470 7 -13.732 -15.496 -13.732 -10.884 -4.905 0.000 1.000 0.000 -4.905 -2.057 -15.789 -15.775 8 -13.692 -15.491 -13.692 -10.847 -4.920 0.000 1.000 0.000 -4.920 -2.075 -15.767 -15.775 9 -13.588 -15.784 -13.588 -10.688 -4.928 0.000 1.000 0.000 -4.928 -2.029 -15.616 -15.574 10 -7.707 -12.424 -7.707 -5.372 -3.526 0.000 1.000 0.000 -3.526 -1.191 -8.898 -8.897 11 -7.245 -12.770 -7.245 -4.894 -3.465 0.000 1.000 0.000 -3.465 -1.113 -8.358 -8.376 12 -7.244 -12.769 -7.244 -4.892 -3.466 0.000 1.000 0.000 -3.466 -1.114 -8.358 -8.375 13 -7.228 -12.802 -7.228 -4.870 -3.468 0.000 1.000 0.000 -3.468 -1.110 -8.339 -8.355 14 -2.287 -13.840 -2.287 0.286 -3.587 0.000 1.000 0.000 -3.587 -1.014 -3.302 -3.404 15 -2.212 -12.884 -2.212 0.162 -3.536 0.000 1.000 0.000 -3.536 -1.162 -3.374 -3.314 16 -2.154 -13.315 -2.154 0.308 -3.572 0.000 1.000 0.000 -3.572 -1.110 -3.264 -3.312 17 -2.102 -13.099 -2.102 0.313 -3.575 0.000 1.000 0.000 -3.575 -1.160 -3.262 -3.288 18 -1.909 -14.054 -1.909 0.695 -3.644 0.000 1.000 0.000 -3.644 -1.040 -2.949 -2.928 19 -1.338 -13.972 -1.338 1.238 -3.703 0.000 1.000 0.000 -3.703 -1.127 -2.465 -2.475 20 -1.336 -14.063 -1.336 1.256 -3.720 0.000 1.000 0.000 -3.720 -1.128 -2.464 -2.464 21 -1.260 -14.145 -1.260 1.347 -3.741 0.000 1.000 0.000 -3.741 -1.134 -2.394 -2.396 22 0.029 -14.458 0.029 2.709 -3.351 0.000 1.000 0.000 -3.351 -0.671 -0.642 -0.655 23 3.091 -10.255 3.091 5.015 -1.445 0.000 1.000 0.000 -1.445 0.479 3.570 3.570 24 3.719 -10.613 3.719 5.701 -1.470 0.000 1.000 0.000 -1.470 0.511 4.230 4.234 25 3.878 -10.728 3.878 5.876 -1.493 0.000 1.000 0.000 -1.493 0.505 4.383 4.375 26 6.203 -7.051 6.203 7.444 -0.616 0.000 1.000 0.000 -0.616 0.625 6.828 6.831 27 6.580 -8.354 6.580 8.081 -0.830 0.000 1.000 0.000 -0.830 0.670 7.250 7.283 28 6.774 -8.441 6.774 8.288 -0.832 0.000 1.000 0.000 -0.832 0.682 7.456 7.477 29 6.788 -8.054 6.788 8.229 -0.764 0.000 1.000 0.000 -0.764 0.677 7.465 7.483 30 7.180 -7.941 7.180 8.604 -0.724 0.000 1.000 0.000 -0.724 0.699 7.879 7.887 31 7.612 -8.386 7.612 9.110 -0.769 0.000 1.000 0.000 -0.769 0.729 8.341 8.358 32 8.476 -7.573 8.476 9.868 -0.685 0.000 1.000 0.000 -0.685 0.707 9.183 9.218 33 8.782 -7.829 8.782 10.203 -0.696 0.000 1.000 0.000 -0.696 0.725 9.507 9.540 34 9.226 -8.099 9.226 10.707 -0.731 0.000 1.000 0.000 -0.731 0.750 9.977 9.999 35 9.582 -8.055 9.582 11.071 -0.680 0.000 1.000 0.000 -0.680 0.809 10.391 10.408 36 9.718 -8.075 9.718 11.204 -0.681 0.000 1.000 0.000 -0.681 0.805 10.523 10.543 E^0_gap 3.062 E^GW_gap 4.212 DeltaE^GW_gap 1.150 k = 0.500 0.500 0.500, SPIN UP Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.518 -14.517 -20.518 -17.846 -4.575 0.000 1.000 0.000 -4.575 -1.903 -22.421 -22.425 2 -15.648 -21.587 -15.648 -11.626 -4.946 0.000 1.000 0.000 -4.946 -0.924 -16.572 -16.579 3 -15.648 -21.587 -15.648 -11.626 -4.946 0.000 1.000 0.000 -4.946 -0.924 -16.572 -16.579 4 -15.586 -21.648 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.882 -16.468 -16.471 5 -15.586 -21.648 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.882 -16.468 -16.471 6 -15.586 -21.648 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.882 -16.468 -16.471 7 -13.690 -15.497 -13.690 -10.844 -4.921 0.000 1.000 0.000 -4.921 -2.075 -15.765 -15.772 8 -13.690 -15.497 -13.690 -10.844 -4.921 0.000 1.000 0.000 -4.921 -2.075 -15.765 -15.772 9 -13.690 -15.497 -13.690 -10.844 -4.921 0.000 1.000 0.000 -4.921 -2.075 -15.765 -15.772 10 -7.977 -12.287 -7.977 -5.666 -3.525 0.000 1.000 0.000 -3.525 -1.214 -9.191 -9.191 11 -7.261 -12.737 -7.261 -4.915 -3.462 0.000 1.000 0.000 -3.462 -1.116 -8.377 -8.396 12 -7.261 -12.737 -7.261 -4.915 -3.462 0.000 1.000 0.000 -3.462 -1.116 -8.377 -8.396 13 -7.261 -12.737 -7.261 -4.915 -3.462 0.000 1.000 0.000 -3.462 -1.116 -8.377 -8.396 14 -2.152 -13.078 -2.152 0.260 -3.573 0.000 1.000 0.000 -3.573 -1.161 -3.312 -3.339 15 -2.152 -13.078 -2.152 0.260 -3.573 0.000 1.000 0.000 -3.573 -1.161 -3.312 -3.339 16 -2.152 -13.078 -2.152 0.260 -3.573 0.000 1.000 0.000 -3.573 -1.161 -3.312 -3.339 17 -1.738 -14.622 -1.738 0.975 -3.701 0.000 1.000 0.000 -3.701 -0.988 -2.726 -2.719 18 -1.738 -14.622 -1.738 0.975 -3.701 0.000 1.000 0.000 -3.701 -0.988 -2.726 -2.719 19 -1.198 -14.236 -1.198 1.425 -3.754 0.000 1.000 0.000 -3.754 -1.130 -2.329 -2.329 20 -1.198 -14.236 -1.198 1.425 -3.754 0.000 1.000 0.000 -3.754 -1.130 -2.329 -2.329 21 -1.198 -14.236 -1.198 1.425 -3.754 0.000 1.000 0.000 -3.754 -1.130 -2.329 -2.329 22 0.804 -15.216 0.804 3.616 -3.435 0.000 1.000 0.000 -3.435 -0.623 0.180 0.180 23 2.829 -9.874 2.829 4.682 -1.375 0.000 1.000 0.000 -1.375 0.478 3.307 3.297 24 2.829 -9.874 2.829 4.682 -1.375 0.000 1.000 0.000 -1.375 0.478 3.307 3.297 25 2.829 -9.874 2.829 4.682 -1.375 0.000 1.000 0.000 -1.375 0.478 3.307 3.297 26 6.058 -6.538 6.058 7.196 -0.524 0.000 1.000 0.000 -0.524 0.613 6.671 6.676 27 6.502 -8.235 6.502 7.978 -0.809 0.000 1.000 0.000 -0.809 0.667 7.170 7.187 28 6.502 -8.235 6.502 7.978 -0.809 0.000 1.000 0.000 -0.809 0.667 7.170 7.187 29 6.502 -8.235 6.502 7.978 -0.809 0.000 1.000 0.000 -0.809 0.667 7.170 7.187 30 7.690 -8.472 7.690 9.190 -0.767 0.000 1.000 0.000 -0.767 0.733 8.423 8.423 31 7.690 -8.472 7.690 9.190 -0.767 0.000 1.000 0.000 -0.767 0.733 8.423 8.423 32 9.011 -7.605 9.011 10.415 -0.684 0.000 1.000 0.000 -0.684 0.721 9.732 9.781 33 9.011 -7.605 9.011 10.415 -0.684 0.000 1.000 0.000 -0.684 0.721 9.732 9.781 34 9.011 -7.605 9.011 10.415 -0.684 0.000 1.000 0.000 -0.684 0.721 9.732 9.781 35 10.003 -8.153 10.003 11.499 -0.697 0.000 1.000 0.000 -0.697 0.800 10.803 10.803 36 10.003 -8.153 10.003 11.499 -0.697 0.000 1.000 0.000 -0.697 0.800 10.803 10.803 37 10.003 -8.153 10.003 11.499 -0.697 0.000 1.000 0.000 -0.697 0.800 10.803 10.803 E^0_gap 2.025 E^GW_gap 3.127 DeltaE^GW_gap 1.101 k = 0.500 0.500 0.500, SPIN DOWN Band E_lda E(N-1) SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago 1 -20.518 -14.517 -20.518 -17.846 -4.575 0.000 1.000 0.000 -4.575 -1.903 -22.421 -22.425 2 -15.648 -21.587 -15.648 -11.626 -4.946 0.000 1.000 0.000 -4.946 -0.924 -16.572 -16.579 3 -15.648 -21.587 -15.648 -11.626 -4.946 0.000 1.000 0.000 -4.946 -0.924 -16.572 -16.579 4 -15.586 -21.648 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.882 -16.468 -16.471 5 -15.586 -21.648 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.882 -16.468 -16.471 6 -15.586 -21.648 -15.586 -11.547 -4.921 0.000 1.000 0.000 -4.921 -0.882 -16.468 -16.471 7 -13.690 -15.497 -13.690 -10.844 -4.921 0.000 1.000 0.000 -4.921 -2.075 -15.765 -15.772 8 -13.690 -15.497 -13.690 -10.844 -4.921 0.000 1.000 0.000 -4.921 -2.075 -15.765 -15.772 9 -13.690 -15.497 -13.690 -10.844 -4.921 0.000 1.000 0.000 -4.921 -2.075 -15.765 -15.772 10 -7.977 -12.287 -7.977 -5.666 -3.525 0.000 1.000 0.000 -3.525 -1.214 -9.191 -9.191 11 -7.261 -12.737 -7.261 -4.915 -3.462 0.000 1.000 0.000 -3.462 -1.116 -8.377 -8.396 12 -7.261 -12.737 -7.261 -4.915 -3.462 0.000 1.000 0.000 -3.462 -1.116 -8.377 -8.396 13 -7.261 -12.737 -7.261 -4.915 -3.462 0.000 1.000 0.000 -3.462 -1.116 -8.377 -8.396 14 -2.152 -13.078 -2.152 0.260 -3.573 0.000 1.000 0.000 -3.573 -1.161 -3.312 -3.339 15 -2.152 -13.078 -2.152 0.260 -3.573 0.000 1.000 0.000 -3.573 -1.161 -3.312 -3.339 16 -2.152 -13.078 -2.152 0.260 -3.573 0.000 1.000 0.000 -3.573 -1.161 -3.312 -3.339 17 -1.738 -14.622 -1.738 0.975 -3.701 0.000 1.000 0.000 -3.701 -0.988 -2.726 -2.719 18 -1.738 -14.622 -1.738 0.975 -3.701 0.000 1.000 0.000 -3.701 -0.988 -2.726 -2.719 19 -1.198 -14.236 -1.198 1.425 -3.754 0.000 1.000 0.000 -3.754 -1.130 -2.329 -2.329 20 -1.198 -14.236 -1.198 1.425 -3.754 0.000 1.000 0.000 -3.754 -1.130 -2.329 -2.329 21 -1.198 -14.236 -1.198 1.425 -3.754 0.000 1.000 0.000 -3.754 -1.130 -2.329 -2.329 22 0.804 -15.216 0.804 3.616 -3.435 0.000 1.000 0.000 -3.435 -0.623 0.180 0.180 23 2.829 -9.874 2.829 4.682 -1.375 0.000 1.000 0.000 -1.375 0.478 3.307 3.297 24 2.829 -9.874 2.829 4.682 -1.375 0.000 1.000 0.000 -1.375 0.478 3.307 3.297 25 2.829 -9.874 2.829 4.682 -1.375 0.000 1.000 0.000 -1.375 0.478 3.307 3.297 26 6.058 -6.538 6.058 7.196 -0.524 0.000 1.000 0.000 -0.524 0.613 6.671 6.676 27 6.502 -8.235 6.502 7.978 -0.809 0.000 1.000 0.000 -0.809 0.667 7.170 7.187 28 6.502 -8.235 6.502 7.978 -0.809 0.000 1.000 0.000 -0.809 0.667 7.170 7.187 29 6.502 -8.235 6.502 7.978 -0.809 0.000 1.000 0.000 -0.809 0.667 7.170 7.187 30 7.690 -8.472 7.690 9.190 -0.767 0.000 1.000 0.000 -0.767 0.733 8.423 8.423 31 7.690 -8.472 7.690 9.190 -0.767 0.000 1.000 0.000 -0.767 0.733 8.423 8.423 32 9.011 -7.605 9.011 10.415 -0.684 0.000 1.000 0.000 -0.684 0.721 9.732 9.781 33 9.011 -7.605 9.011 10.415 -0.684 0.000 1.000 0.000 -0.684 0.721 9.732 9.781 34 9.011 -7.605 9.011 10.415 -0.684 0.000 1.000 0.000 -0.684 0.721 9.732 9.781 35 10.003 -8.153 10.003 11.499 -0.697 0.000 1.000 0.000 -0.697 0.800 10.803 10.803 36 10.003 -8.153 10.003 11.499 -0.697 0.000 1.000 0.000 -0.697 0.800 10.803 10.803 37 10.003 -8.153 10.003 11.499 -0.697 0.000 1.000 0.000 -0.697 0.800 10.803 10.803 E^0_gap 2.025 E^GW_gap 3.127 DeltaE^GW_gap 1.101 New Fermi energy : 5.438136E-02 Ha , 1.479792E+00 eV New Exchange energy : -3.315742E+00 Ha , -9.022593E+01 eV === QP Band Gaps === >>>> For spin 1 Minimum optical gap = 3.1163 [eV], located at k-point : 0.5000 0.5000 0.5000 Fundamental gap = 3.1163 [eV], Top of valence bands at : 0.5000 0.5000 0.5000 Bottom of conduction at : 0.5000 0.5000 0.5000 >>>> For spin 2 Minimum optical gap = 3.1163 [eV], located at k-point : 0.5000 0.5000 0.5000 Fundamental gap = 3.1163 [eV], Top of valence bands at : 0.5000 0.5000 0.5000 Bottom of conduction at : 0.5000 0.5000 0.5000 writing QP data on file : tbase1_xo_DS2_QPS Convergence of QP corrections >>>>> For spin 1 <<<<< . kptgw no: 1; Maximum DeltaE = ( -2.074 0.000) for band index: 7 . kptgw no: 2; Maximum DeltaE = ( -2.073 0.000) for band index: 7 . kptgw no: 3; Maximum DeltaE = ( -2.058 0.000) for band index: 7 . kptgw no: 4; Maximum DeltaE = ( -2.075 0.000) for band index: 8 . kptgw no: 5; Maximum DeltaE = ( -2.072 0.000) for band index: 7 . kptgw no: 6; Maximum DeltaE = ( -2.062 0.000) for band index: 7 . kptgw no: 7; Maximum DeltaE = ( -2.075 0.000) for band index: 8 . kptgw no: 8; Maximum DeltaE = ( -2.062 0.000) for band index: 7 . kptgw no: 9; Maximum DeltaE = ( -2.072 0.000) for band index: 7 . kptgw no: 10; Maximum DeltaE = ( -2.064 0.000) for band index: 7 . kptgw no: 11; Maximum DeltaE = ( -2.075 0.000) for band index: 8 . kptgw no: 12; Maximum DeltaE = ( -2.064 0.000) for band index: 7 . kptgw no: 13; Maximum DeltaE = ( -2.075 0.000) for band index: 8 . kptgw no: 14; Maximum DeltaE = ( -2.073 0.000) for band index: 7 . kptgw no: 15; Maximum DeltaE = ( -2.065 0.000) for band index: 7 . kptgw no: 16; Maximum DeltaE = ( -2.075 0.000) for band index: 8 . kptgw no: 17; Maximum DeltaE = ( -2.065 0.000) for band index: 7 . kptgw no: 18; Maximum DeltaE = ( -2.073 0.000) for band index: 7 . kptgw no: 19; Maximum DeltaE = ( -2.068 0.000) for band index: 7 . kptgw no: 20; Maximum DeltaE = ( -2.075 0.000) for band index: 8 . kptgw no: 21; Maximum DeltaE = ( -2.068 0.000) for band index: 7 . kptgw no: 22; Maximum DeltaE = ( -2.065 0.000) for band index: 7 . kptgw no: 23; Maximum DeltaE = ( -2.075 0.000) for band index: 7 . kptgw no: 24; Maximum DeltaE = ( -2.075 0.000) for band index: 8 . kptgw no: 25; Maximum DeltaE = ( -2.075 0.000) for band index: 8 . kptgw no: 26; Maximum DeltaE = ( -2.068 0.000) for band index: 7 . kptgw no: 27; Maximum DeltaE = ( -2.073 0.000) for band index: 7 . kptgw no: 28; Maximum DeltaE = ( -2.075 0.000) for band index: 8 . kptgw no: 29; Maximum DeltaE = ( -2.073 0.000) for band index: 7 . kptgw no: 30; Maximum DeltaE = ( -2.075 0.000) for band index: 8 . kptgw no: 31; Maximum DeltaE = ( -2.075 0.000) for band index: 8 . kptgw no: 32; Maximum DeltaE = ( -2.075 0.000) for band index: 7 >>>>> For spin 2 <<<<< . kptgw no: 1; Maximum DeltaE = ( -2.074 0.000) for band index: 7 . kptgw no: 2; Maximum DeltaE = ( -2.073 0.000) for band index: 7 . kptgw no: 3; Maximum DeltaE = ( -2.058 0.000) for band index: 7 . kptgw no: 4; Maximum DeltaE = ( -2.075 0.000) for band index: 8 . kptgw no: 5; Maximum DeltaE = ( -2.072 0.000) for band index: 7 . kptgw no: 6; Maximum DeltaE = ( -2.062 0.000) for band index: 7 . kptgw no: 7; Maximum DeltaE = ( -2.075 0.000) for band index: 8 . kptgw no: 8; Maximum DeltaE = ( -2.062 0.000) for band index: 7 . kptgw no: 9; Maximum DeltaE = ( -2.072 0.000) for band index: 7 . kptgw no: 10; Maximum DeltaE = ( -2.064 0.000) for band index: 7 . kptgw no: 11; Maximum DeltaE = ( -2.075 0.000) for band index: 8 . kptgw no: 12; Maximum DeltaE = ( -2.064 0.000) for band index: 7 . kptgw no: 13; Maximum DeltaE = ( -2.075 0.000) for band index: 8 . kptgw no: 14; Maximum DeltaE = ( -2.073 0.000) for band index: 7 . kptgw no: 15; Maximum DeltaE = ( -2.065 0.000) for band index: 7 . kptgw no: 16; Maximum DeltaE = ( -2.075 0.000) for band index: 8 . kptgw no: 17; Maximum DeltaE = ( -2.065 0.000) for band index: 7 . kptgw no: 18; Maximum DeltaE = ( -2.073 0.000) for band index: 7 . kptgw no: 19; Maximum DeltaE = ( -2.068 0.000) for band index: 7 . kptgw no: 20; Maximum DeltaE = ( -2.075 0.000) for band index: 8 . kptgw no: 21; Maximum DeltaE = ( -2.068 0.000) for band index: 7 . kptgw no: 22; Maximum DeltaE = ( -2.065 0.000) for band index: 7 . kptgw no: 23; Maximum DeltaE = ( -2.075 0.000) for band index: 7 . kptgw no: 24; Maximum DeltaE = ( -2.075 0.000) for band index: 8 . kptgw no: 25; Maximum DeltaE = ( -2.075 0.000) for band index: 8 . kptgw no: 26; Maximum DeltaE = ( -2.068 0.000) for band index: 7 . kptgw no: 27; Maximum DeltaE = ( -2.073 0.000) for band index: 7 . kptgw no: 28; Maximum DeltaE = ( -2.075 0.000) for band index: 8 . kptgw no: 29; Maximum DeltaE = ( -2.073 0.000) for band index: 7 . kptgw no: 30; Maximum DeltaE = ( -2.075 0.000) for band index: 7 . kptgw no: 31; Maximum DeltaE = ( -2.075 0.000) for band index: 8 . kptgw no: 32; Maximum DeltaE = ( -2.075 0.000) for band index: 9 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0694667398E+01 1.0694667398E+01 1.0694667398E+01 Bohr amu 1.32905430E+02 2.07200000E+02 3.54527000E+01 diemac 1.00000000E+01 ecut1 5.00000000E+01 Hartree ecut2 2.48517896E+01 Hartree ecutsigx1 3.00000000E+01 Hartree ecutsigx2 2.98566639E+01 Hartree ecutsm 5.00000000E-01 Hartree ecutwfn1 2.50000000E+01 Hartree ecutwfn2 2.48517896E+01 Hartree enunit 1 etotal1 -1.2517793146E+02 etotal2 0.0000000000E+00 fcart1 -3.7271020049E-07 -3.7271020049E-07 -3.7271020049E-07 1.0185996871E-07 1.0185996871E-07 1.0185996871E-07 9.3657315441E-08 8.3535600905E-08 9.3657315441E-08 9.3657315441E-08 9.3657315441E-08 8.3535600905E-08 8.3535600905E-08 9.3657315441E-08 9.3657315441E-08 fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - fftalg 312 getqps -1 getwfk -1 gwcalctyp1 0 gwcalctyp2 315 gw_qprange -14 istwfk 1 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ixc 11 jdtset 1 2 kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.66666667E-01 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 1.66666667E-01 1.66666667E-01 0.00000000E+00 3.33333333E-01 1.66666667E-01 0.00000000E+00 5.00000000E-01 1.66666667E-01 0.00000000E+00 -3.33333333E-01 1.66666667E-01 0.00000000E+00 -1.66666667E-01 1.66666667E-01 0.00000000E+00 3.33333333E-01 3.33333333E-01 0.00000000E+00 5.00000000E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 3.33333333E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 1.66666667E-01 1.66666667E-01 1.66666667E-01 3.33333333E-01 1.66666667E-01 1.66666667E-01 5.00000000E-01 1.66666667E-01 1.66666667E-01 -3.33333333E-01 1.66666667E-01 1.66666667E-01 -1.66666667E-01 1.66666667E-01 1.66666667E-01 3.33333333E-01 3.33333333E-01 1.66666667E-01 5.00000000E-01 3.33333333E-01 1.66666667E-01 -3.33333333E-01 3.33333333E-01 1.66666667E-01 -1.66666667E-01 3.33333333E-01 1.66666667E-01 5.00000000E-01 5.00000000E-01 1.66666667E-01 -3.33333333E-01 5.00000000E-01 1.66666667E-01 -1.66666667E-01 5.00000000E-01 1.66666667E-01 -3.33333333E-01 -3.33333333E-01 1.66666667E-01 3.33333333E-01 3.33333333E-01 3.33333333E-01 5.00000000E-01 3.33333333E-01 3.33333333E-01 -3.33333333E-01 3.33333333E-01 3.33333333E-01 5.00000000E-01 5.00000000E-01 3.33333333E-01 -3.33333333E-01 5.00000000E-01 3.33333333E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 kptrlatt 6 0 0 0 6 0 0 0 6 kptrlen 6.41680044E+01 P mkmem 4 natom 5 nband1 50 nband2 55 ndtset 2 ngfft1 72 72 72 ngfft2 48 48 48 nkpt 32 npwsigx1 0 npwsigx2 9627 npwwfn1 0 npwwfn2 7153 nspden 2 nsppol 2 nstep 200 nsym 6 ntypat 3 occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 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Hartree prtcif1 1 prtcif2 0 spgroup 160 strten1 -3.4134054933E-05 -3.4134054933E-05 -3.4134054933E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0 tolvrs 1.00000000E-15 tsmear 2.00000000E-03 Hartree typat 1 2 3 3 3 wtk 0.00463 0.02778 0.02778 0.01389 0.02778 0.05556 0.05556 0.05556 0.02778 0.02778 0.05556 0.02778 0.01389 0.00926 0.02778 0.02778 0.02778 0.02778 0.02778 0.05556 0.05556 0.05556 0.02778 0.05556 0.02778 0.02778 0.00926 0.02778 0.02778 0.02778 0.02778 0.00463 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.8296869041E+00 2.8296869041E+00 2.8296869041E+00 2.8296869041E+00 0.0000000000E+00 2.8296869041E+00 2.8296869041E+00 2.8296869041E+00 0.0000000000E+00 0.0000000000E+00 2.8296869041E+00 2.8296869041E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.3473332906E+00 5.3473332906E+00 5.3473332906E+00 5.3473332906E+00 0.0000000000E+00 5.3473332906E+00 5.3473332906E+00 5.3473332906E+00 0.0000000000E+00 0.0000000000E+00 5.3473332906E+00 5.3473332906E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.9999996182E-01 4.9999996182E-01 4.9999996182E-01 4.9999996182E-01 0.0000000000E+00 4.9999996182E-01 4.9999996182E-01 4.9999996182E-01 0.0000000000E+00 0.0000000000E+00 4.9999996182E-01 4.9999996182E-01 znucl 55.00000 82.00000 17.00000 ================================================================================ - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also https://www.abinit.org/about/?text=acknowledgments. - - [1] Effect of self-consistency on quasiparticles in solids - F. Bruneval, N. Vast, L. Reining, Phys. Rev. B 74, 045102 (2006). - Comment : in case gwcalctyp >= 10. - - [2] Libxc: A library of exchange and correlation functionals for density functional theory. - M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012). - Comment : to be cited when LibXC is used (negative value of ixc) - Strong suggestion to cite this paper. - - [3] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xue, A.Zhou, J.W.Zwanziger. - Comment : the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/about/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - - [4] ABINIT : First-principles approach of materials and nanosystem properties. - Computer Phys. Comm. 180, 2582-2615 (2009). - X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, - D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi - S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, - M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, - M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger - Comment : the third generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/about/ABINIT_CPC_v10.pdf . - The licence allows the authors to put it on the Web. - - [5] A brief introduction to the ABINIT software package. - Z. Kristallogr. 220, 558-562 (2005). - X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, - M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, - L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan. - Comment : the second generic paper describing the ABINIT project. Note that this paper - should be cited especially if you are using the GW part of ABINIT, as several authors - of this part are not in the list of authors of the first or third paper. - The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf. - Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag, - the licence allows the authors to put it on the Web). - - Proc. 0 individual time (sec): cpu= 8411.5 wall= 8431.1 ================================================================================ Calculation completed. .Delivered 0 WARNINGs and 6 COMMENTs to log file. +Overall time at end (sec) : cpu= 134815.5 wall= 134897.2