.Version 8.10.1 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu4.8 computer) .Copyright (C) 1998-2018 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 https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Mon 14 Jan 2019. - ( at 08h37 ) - input file -> sto2_1.in - output file -> ../sto2/sto2_1_train2.out - root for input files -> ../sto2/sto2_1_train2i - root for output files -> ../sto2/sto2_1_train2o Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 2 iscf = 7 lmnmax = 8 lnmax = 8 mgfft = 50 mpssoang = 3 mqgrid = 3001 natom = 5 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 3 occopt = 1 xclevel = 2 - mband = 21 mffmem = 1 mkmem = 4 mpw = 5579 nfft = 125000 nkpt = 108 ================================================================================ P This job should need less than 46.634 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 193.074 Mbytes ; DEN or POT disk file : 0.956 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 7.3456673197E+00 7.3456673197E+00 7.3634951809E+00 Bohr amu 8.76200000E+01 4.78800000E+01 1.59994000E+01 diemac 1.20000000E+01 dilatmx 1.15000000E+00 ecut 4.20000000E+01 Hartree ecutsm 5.00000000E-01 Hartree - fftalg 312 ionmov 2 ixc -116133 kpt 8.33333333E-02 8.33333333E-02 8.33333333E-02 2.50000000E-01 8.33333333E-02 8.33333333E-02 4.16666667E-01 8.33333333E-02 8.33333333E-02 -4.16666667E-01 8.33333333E-02 8.33333333E-02 -2.50000000E-01 8.33333333E-02 8.33333333E-02 -8.33333333E-02 8.33333333E-02 8.33333333E-02 8.33333333E-02 2.50000000E-01 8.33333333E-02 2.50000000E-01 2.50000000E-01 8.33333333E-02 4.16666667E-01 2.50000000E-01 8.33333333E-02 -4.16666667E-01 2.50000000E-01 8.33333333E-02 -2.50000000E-01 2.50000000E-01 8.33333333E-02 -8.33333333E-02 2.50000000E-01 8.33333333E-02 8.33333333E-02 4.16666667E-01 8.33333333E-02 2.50000000E-01 4.16666667E-01 8.33333333E-02 4.16666667E-01 4.16666667E-01 8.33333333E-02 -4.16666667E-01 4.16666667E-01 8.33333333E-02 -2.50000000E-01 4.16666667E-01 8.33333333E-02 -8.33333333E-02 4.16666667E-01 8.33333333E-02 8.33333333E-02 -4.16666667E-01 8.33333333E-02 2.50000000E-01 -4.16666667E-01 8.33333333E-02 4.16666667E-01 -4.16666667E-01 8.33333333E-02 -4.16666667E-01 -4.16666667E-01 8.33333333E-02 -2.50000000E-01 -4.16666667E-01 8.33333333E-02 -8.33333333E-02 -4.16666667E-01 8.33333333E-02 8.33333333E-02 -2.50000000E-01 8.33333333E-02 2.50000000E-01 -2.50000000E-01 8.33333333E-02 4.16666667E-01 -2.50000000E-01 8.33333333E-02 -4.16666667E-01 -2.50000000E-01 8.33333333E-02 -2.50000000E-01 -2.50000000E-01 8.33333333E-02 -8.33333333E-02 -2.50000000E-01 8.33333333E-02 8.33333333E-02 -8.33333333E-02 8.33333333E-02 2.50000000E-01 -8.33333333E-02 8.33333333E-02 4.16666667E-01 -8.33333333E-02 8.33333333E-02 -4.16666667E-01 -8.33333333E-02 8.33333333E-02 -2.50000000E-01 -8.33333333E-02 8.33333333E-02 -8.33333333E-02 -8.33333333E-02 8.33333333E-02 8.33333333E-02 8.33333333E-02 2.50000000E-01 2.50000000E-01 8.33333333E-02 2.50000000E-01 4.16666667E-01 8.33333333E-02 2.50000000E-01 -4.16666667E-01 8.33333333E-02 2.50000000E-01 -2.50000000E-01 8.33333333E-02 2.50000000E-01 -8.33333333E-02 8.33333333E-02 2.50000000E-01 8.33333333E-02 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 4.16666667E-01 2.50000000E-01 2.50000000E-01 -4.16666667E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -8.33333333E-02 2.50000000E-01 2.50000000E-01 8.33333333E-02 4.16666667E-01 2.50000000E-01 2.50000000E-01 4.16666667E-01 2.50000000E-01 outvar_i_n : Printing only first 50 k-points. kptrlatt 6 0 0 0 6 0 0 0 6 kptrlen 3.99715012E+01 P mkmem 4 natom 5 nband 21 ngfft 50 50 50 nkpt 108 nstep 200 nsym 1 ntime 60 ntypat 3 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 prteig 0 prtwf 0 rprim 9.0000000000E-01 -1.0000000000E-01 -1.0000000000E-01 -1.0000000000E-01 9.0000000000E-01 -5.0000000000E-02 -1.0000000000E-01 -5.0000000000E-02 9.0000000000E-01 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 1 tolmxf 1.00000000E-06 tolvrs 1.00000000E-18 typat 1 2 3 3 3 wtk 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926 outvars : Printing only first 50 k-points. xangst -2.7833649461E-03 -1.3916824731E-03 2.5050284515E-02 1.3565806502E+00 1.4557222706E+00 1.4930121877E+00 -3.8678929869E-01 1.6530062212E+00 1.6347028176E+00 1.5567905650E+00 -2.9057364253E-01 1.5375238244E+00 1.5568305768E+00 1.5558472339E+00 -3.0923715190E-01 xcart -5.2597974761E-03 -2.6298987380E-03 4.7338177285E-02 2.5635659060E+00 2.7509164169E+00 2.8213841479E+00 -7.3092584565E-01 3.1237290540E+00 3.0891406340E+00 2.9419078142E+00 -5.4910460582E-01 2.9054989510E+00 2.9419834255E+00 2.9401251767E+00 -5.8437352720E-01 xred -2.5118583546E-20 8.2829710519E-21 7.1430717979E-03 5.0000000000E-01 5.0000000000E-01 5.0886299599E-01 -5.8460867774E-18 5.0000000000E-01 4.9384493468E-01 5.0000000000E-01 -1.0045332193E-17 4.9384493468E-01 5.0000000000E-01 5.0000000000E-01 -5.0471922491E-03 znucl 38.00000 22.00000 8.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - nproc = 32 -> not optimal: autoparal keyword recommended in input file Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 6.6111006 -0.7345667 -0.7345667 G(1)= 0.1553214 0.0182731 0.0182731 R(2)= -0.7345667 6.6111006 -0.3672834 G(2)= 0.0182731 0.1538788 0.0105792 R(3)= -0.7363495 -0.3681748 6.6271457 G(3)= 0.0182289 0.0105536 0.1535063 Unit cell volume ucvol= 2.8120717E+02 bohr^3 Angles (23,13,12)= 9.55816663E+01 1.02228003E+02 1.02228003E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50 ecut(hartree)= 55.545 => boxcut(ratio)= 2.22730 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 68.887698 Hartrees makes boxcut=2 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is ../../../Psps/Sr_fr_pbesol.psp8 - pspatm: opening atomic psp file ../../../Psps/Sr_fr_pbesol.psp8 - Sr ONCVPSP-3.3.0 r_core= 1.66721 1.31335 1.51547 - 38.00000 10.00000 180429 znucl, zion, pspdat 8 -116133 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 5.99000000000000 6.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 3 3 spin-orbit psp, extension_switch 3 nprojso 4 4 pspatm : epsatm= 12.47096707 --- l ekb(1:nproj) --> 0 1.043221 10.028198 1 7.487380 1.686150 0.017026 2 4.163158 0.969601 0.000705 spin-orbit 1 spin-orbit 1 spin-orbit 1 spin-orbit 1 spin-orbit 2 spin-orbit 2 spin-orbit 2 spin-orbit 2 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is ../../../Psps/Ti_fr_pbesol.psp8 - pspatm: opening atomic psp file ../../../Psps/Ti_fr_pbesol.psp8 - Ti ONCVPSP-3.3.0 r_core= 1.35825 1.31050 1.66360 - 22.00000 12.00000 180429 znucl, zion, pspdat 8 -116133 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 5.99000000000000 2.50000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 3 2 spin-orbit psp, extension_switch 3 nprojso 4 3 pspatm : epsatm= 14.77474103 --- l ekb(1:nproj) --> 0 1.253936 11.321101 1 1.946117 -0.084227 -0.000670 2 -5.236330 -1.487905 spin-orbit 1 spin-orbit 1 spin-orbit 1 spin-orbit 1 spin-orbit 2 spin-orbit 2 spin-orbit 2 pspatm: atomic psp has been read and splines computed - pspini: atom type 3 psp file is ../../../Psps/O_fr_pbesol.psp8 - pspatm: opening atomic psp file ../../../Psps/O_fr_pbesol.psp8 - O ONCVPSP-3.3.0 r_core= 1.35509 1.45563 1.26150 - 8.00000 6.00000 180430 znucl, zion, pspdat 8 -116133 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 2 2 spin-orbit psp, extension_switch 3 nprojso 2 2 pspatm : epsatm= 6.23093855 --- l ekb(1:nproj) --> 0 0.820349 6.050025 1 -4.739500 -1.153836 2 -1.335435 -0.000000 spin-orbit 1 spin-orbit 1 spin-orbit 2 spin-orbit 2 pspatm: atomic psp has been read and splines computed 1.83754095E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 5560.694 5560.687 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: ( 1/60) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -142.46182243929 -1.425E+02 3.075E-01 2.452E+03 ETOT 2 -140.93579989687 1.526E+00 4.768E-02 1.249E+04 ETOT 3 -142.95985286423 -2.024E+00 3.210E-02 1.940E+02 ETOT 4 -142.97424890313 -1.440E-02 3.706E-02 1.095E+02 ETOT 5 -142.98328499884 -9.036E-03 7.808E-03 4.339E+01 ETOT 6 -142.98805291461 -4.768E-03 3.837E-03 8.538E+00 ETOT 7 -142.98942440545 -1.371E-03 8.273E-03 1.022E-01 ETOT 8 -142.98959809694 -1.737E-04 2.623E-03 2.584E-02 ETOT 9 -142.98971659748 -1.185E-04 6.881E-03 9.746E-03 ETOT 10 -142.98979676352 -8.017E-05 1.915E-03 2.940E-02 ETOT 11 -142.98985867200 -6.191E-05 3.530E-03 6.235E-03 ETOT 12 -142.98989784830 -3.918E-05 1.421E-03 1.262E-04 ETOT 13 -142.98992314240 -2.529E-05 2.416E-03 4.274E-04 ETOT 14 -142.98993883977 -1.570E-05 1.473E-03 1.868E-04 ETOT 15 -142.98994845003 -9.610E-06 2.074E-03 1.393E-03 ETOT 16 -142.98995437093 -5.921E-06 1.031E-03 4.015E-04 ETOT 17 -142.98995786400 -3.493E-06 1.252E-03 2.507E-04 ETOT 18 -142.98995988885 -2.025E-06 5.470E-04 3.487E-04 ETOT 19 -142.98996107248 -1.184E-06 6.102E-04 3.727E-04 ETOT 20 -142.98996176519 -6.927E-07 2.496E-04 3.150E-04 ETOT 21 -142.98996219446 -4.293E-07 3.208E-04 2.489E-05 ETOT 22 -142.98996239716 -2.027E-07 1.654E-04 2.141E-04 ETOT 23 -142.98996254390 -1.467E-07 3.006E-04 6.011E-05 ETOT 24 -142.98996261825 -7.434E-08 1.494E-04 4.676E-05 ETOT 25 -142.98996266367 -4.542E-08 2.725E-04 9.104E-06 ETOT 26 -142.98996268781 -2.414E-08 1.306E-04 1.865E-06 ETOT 27 -142.98996270089 -1.308E-08 2.374E-04 5.725E-07 ETOT 28 -142.98996270815 -7.255E-09 1.112E-04 3.940E-07 ETOT 29 -142.98996271224 -4.098E-09 1.999E-04 7.218E-08 ETOT 30 -142.98996271452 -2.273E-09 9.288E-05 4.913E-08 ETOT 31 -142.98996271580 -1.281E-09 1.638E-04 1.178E-08 ETOT 32 -142.98996271651 -7.144E-10 7.649E-05 4.484E-09 ETOT 33 -142.98996271691 -4.003E-10 1.323E-04 1.162E-09 ETOT 34 -142.98996271714 -2.260E-10 6.203E-05 3.796E-10 ETOT 35 -142.98996271727 -1.266E-10 1.060E-04 9.940E-11 ETOT 36 -142.98996271734 -7.233E-11 4.936E-05 3.672E-10 ETOT 37 -142.98996271738 -4.118E-11 8.372E-05 6.507E-11 ETOT 38 -142.98996271740 -1.981E-11 3.865E-05 4.284E-11 ETOT 39 -142.98996271741 -1.467E-11 6.516E-05 1.167E-11 ETOT 40 -142.98996271742 -6.253E-12 2.993E-05 1.120E-11 ETOT 41 -142.98996271742 -3.752E-12 5.021E-05 8.937E-12 ETOT 42 -142.98996271743 -2.871E-12 2.509E-05 4.195E-12 ETOT 43 -142.98996271743 -1.421E-12 3.844E-05 3.384E-12 ETOT 44 -142.98996271743 6.253E-13 2.188E-05 1.633E-12 ETOT 45 -142.98996271743 -2.274E-12 3.061E-05 1.598E-12 ETOT 46 -142.98996271743 1.506E-12 1.906E-05 1.732E-12 ETOT 47 -142.98996271743 -1.648E-12 2.684E-05 5.342E-13 ETOT 48 -142.98996271743 4.263E-13 1.659E-05 2.130E-12 ETOT 49 -142.98996271743 -4.547E-13 2.352E-05 1.107E-12 ETOT 50 -142.98996271743 2.842E-14 1.443E-05 1.125E-12 ETOT 51 -142.98996271743 1.705E-12 2.059E-05 8.970E-14 ETOT 52 -142.98996271743 -3.411E-13 1.255E-05 1.222E-13 ETOT 53 -142.98996271743 -7.105E-13 1.801E-05 1.378E-13 ETOT 54 -142.98996271743 -1.080E-12 1.091E-05 2.892E-13 ETOT 55 -142.98996271743 2.842E-14 1.576E-05 1.482E-13 ETOT 56 -142.98996271743 1.535E-12 9.474E-06 8.072E-14 ETOT 57 -142.98996271743 -1.990E-13 1.380E-05 2.895E-14 ETOT 58 -142.98996271743 -3.695E-13 8.246E-06 4.970E-14 ETOT 59 -142.98996271743 -1.307E-12 1.260E-05 8.528E-14 ETOT 60 -142.98996271743 1.052E-12 7.243E-06 4.326E-14 ETOT 61 -142.98996271743 3.979E-13 1.200E-05 7.273E-14 ETOT 62 -142.98996271743 -2.103E-12 6.417E-06 4.902E-14 ETOT 63 -142.98996271743 2.558E-12 1.024E-05 1.530E-14 ETOT 64 -142.98996271743 6.253E-13 5.613E-06 5.536E-16 ETOT 65 -142.98996271743 -3.411E-13 8.593E-06 1.824E-16 ETOT 66 -142.98996271743 -7.105E-13 4.894E-06 7.706E-18 ETOT 67 -142.98996271743 -1.279E-12 7.505E-06 6.395E-18 ETOT 68 -142.98996271743 1.421E-12 4.265E-06 2.013E-18 ETOT 69 -142.98996271743 8.527E-14 6.551E-06 2.214E-18 ETOT 70 -142.98996271743 3.126E-13 3.717E-06 1.127E-18 ETOT 71 -142.98996271743 -1.705E-13 5.717E-06 3.142E-18 ETOT 72 -142.98996271743 -1.421E-13 3.238E-06 2.566E-20 At SCF step 72 vres2 = 2.57E-20 < tolvrs= 1.00E-18 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.93128821E-03 sigma(3 2)= -6.97795603E-04 sigma(2 2)= -4.66132470E-03 sigma(3 1)= -1.54916300E-03 sigma(3 3)= -4.65588298E-03 sigma(2 1)= -1.56167387E-03 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 6.93626622 2 2.00000 10.10212276 3 2.00000 6.64706739 4 2.00000 6.70564218 5 2.00000 6.70381351 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -5.25979747606594E-03 -2.62989873803297E-03 4.73381772845934E-02 2.56356590600893E+00 2.75091641694446E+00 2.82138414786213E+00 -7.30925845647806E-01 3.12372905403360E+00 3.08914063397275E+00 2.94190781420219E+00 -5.49104605816403E-01 2.90549895098025E+00 2.94198342546033E+00 2.94012517667017E+00 -5.84373527200491E-01 Reduced coordinates (xred) -2.51185835461898E-20 8.28297105190074E-21 7.14307179790000E-03 5.00000000000000E-01 5.00000000000000E-01 5.08862995990000E-01 -5.84608677743651E-18 5.00000000000000E-01 4.93844934680000E-01 5.00000000000000E-01 -1.00453321934772E-17 4.93844934680000E-01 5.00000000000000E-01 5.00000000000000E-01 -5.04719224909999E-03 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.10857E-02 8.01997E-03 (free atoms) -3.85576173645240E-03 9.85062710791552E-04 -7.69288092363330E-03 8.78679828193881E-03 3.38224223661705E-03 -9.15975642656780E-03 -9.26541296742628E-03 5.07033465056837E-03 -2.73469061823211E-03 9.11050595207032E-03 -4.01233188221274E-03 -1.49837589705879E-03 -4.77612953013044E-03 -5.42530771576424E-03 2.10857038654920E-02 Reduced forces (fred) 2.05634885787513E-02 -1.21701301640196E-02 4.85053293772535E-02 -6.23343770034130E-02 -1.92700801118534E-02 6.84184509756828E-02 6.29702635183915E-02 -4.13309628873870E-02 1.31673799345255E-02 -6.42784538585109E-02 3.26678757054874E-02 1.51612326708730E-02 4.30790787647811E-02 4.01032974577726E-02 -1.45252392958335E-01 Total energy (etotal) [Ha]= -1.42989962717429E+02 --- Iteration: ( 2/60) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -160.41856743153 -1.604E+02 6.243E-05 6.292E+04 ETOT 2 -157.28361191269 3.135E+00 1.980E-01 6.857E+03 ETOT 3 -154.52269134595 2.761E+00 5.837E-01 2.462E+03 ETOT 4 -150.00615879402 4.517E+00 2.827E-01 5.046E+03 ETOT 5 -146.16251467329 3.844E+00 1.874E-01 7.899E+03 ETOT 6 -145.25862170747 9.039E-01 9.317E-02 1.469E+04 ETOT 7 -145.24100621714 1.762E-02 5.972E-02 4.862E+03 ETOT 8 -144.14480926613 1.096E+00 1.118E-01 3.726E+03 ETOT 9 -144.37852067081 -2.337E-01 4.515E-02 3.721E+03 ETOT 10 -144.81762204973 -4.391E-01 4.411E-02 4.448E+02 ETOT 11 -144.74975229477 6.787E-02 1.369E-02 1.128E+02 ETOT 12 -144.06299400949 6.868E-01 1.726E-02 1.194E+02 ETOT 13 -145.01943351464 -9.564E-01 1.787E-01 1.680E+02 ETOT 14 -145.77353087069 -7.541E-01 7.208E-02 2.448E+02 ETOT 15 -145.46342032326 3.101E-01 5.383E-02 8.787E+01 ETOT 16 -143.63893834720 1.824E+00 3.498E-01 2.325E+02 ETOT 17 -143.20951002433 4.294E-01 7.232E-02 2.999E+02 ETOT 18 -143.17230075862 3.721E-02 2.827E-02 2.986E+02 ETOT 19 -143.14080190677 3.150E-02 1.050E-02 2.822E+02 ETOT 20 -143.14832407691 -7.522E-03 7.516E-03 2.544E+02 ETOT 21 -143.21256709418 -6.424E-02 8.704E-03 2.256E+02 ETOT 22 -143.11441864965 9.815E-02 4.345E-03 2.981E+02 ETOT 23 -143.03740825229 7.701E-02 9.137E-03 3.871E+02 ETOT 24 -142.98773883474 4.967E-02 2.039E-03 1.793E+02 ETOT 25 -142.97467084885 1.307E-02 5.986E-04 7.156E+01 ETOT 26 -142.94412434451 3.055E-02 3.054E-04 4.670E+01 ETOT 27 -142.96719043181 -2.307E-02 6.142E-03 1.220E+01 ETOT 28 -143.01507349849 -4.788E-02 7.471E-03 8.668E-01 ETOT 29 -143.02362293459 -8.549E-03 5.774E-03 1.589E+00 ETOT 30 -143.01736063218 6.262E-03 1.844E-03 1.142E+00 ETOT 31 -142.98956050046 2.780E-02 1.939E-03 1.125E+00 ETOT 32 -142.83524832421 1.543E-01 9.547E-03 7.160E+00 ETOT 33 -142.84268215260 -7.434E-03 2.113E-03 4.743E+00 ETOT 34 -142.85757434582 -1.489E-02 1.261E-03 3.834E+00 ETOT 35 -142.83975944055 1.781E-02 5.743E-04 3.904E+00 ETOT 36 -142.81424761820 2.551E-02 4.503E-04 5.718E+00 ETOT 37 -142.82776787588 -1.352E-02 3.495E-04 5.883E+00 ETOT 38 -142.83334850310 -5.581E-03 4.203E-04 1.004E+01 ETOT 39 -142.81823961046 1.511E-02 1.148E-03 9.074E+00 ETOT 40 -142.82994740346 -1.171E-02 2.695E-04 2.287E+00 ETOT 41 -142.82890654707 1.041E-03 2.272E-04 1.823E+00 ETOT 42 -142.82772156537 1.185E-03 1.635E-04 1.272E+00 ETOT 43 -142.83213759949 -4.416E-03 1.085E-04 1.007E+00 ETOT 44 -142.83008663159 2.051E-03 1.401E-04 4.892E-01 ETOT 45 -142.83100468313 -9.181E-04 7.442E-05 3.631E-01 ETOT 46 -142.82978800227 1.217E-03 8.086E-05 1.448E-01 ETOT 47 -142.82638560402 3.402E-03 2.983E-05 5.793E-02 ETOT 48 -142.81868492701 7.701E-03 1.063E-04 3.544E-02 ETOT 49 -142.81854839080 1.365E-04 7.361E-05 4.131E-02 ETOT 50 -142.81696510520 1.583E-03 1.428E-04 5.108E-02 ETOT 51 -142.81932075861 -2.356E-03 1.086E-04 3.689E-02 ETOT 52 -142.81266801282 6.653E-03 1.681E-04 7.250E-02 ETOT 53 -142.81369910322 -1.031E-03 1.576E-04 6.781E-02 ETOT 54 -142.81392707016 -2.280E-04 1.419E-04 7.356E-02 ETOT 55 -142.81423632683 -3.093E-04 1.191E-04 8.831E-02 ETOT 56 -142.81482226081 -5.859E-04 1.072E-04 4.516E-02 ETOT 57 -142.81381767870 1.005E-03 9.511E-05 5.521E-02 ETOT 58 -142.81374018413 7.749E-05 8.582E-05 5.799E-02 ETOT 59 -142.81284849470 8.917E-04 6.642E-05 6.633E-02 ETOT 60 -142.81378643102 -9.379E-04 7.543E-05 8.125E-02 ETOT 61 -142.81385224370 -6.581E-05 5.682E-05 1.046E-01 ETOT 62 -142.81353756900 3.147E-04 6.557E-05 1.557E-01 ETOT 63 -142.81443611464 -8.985E-04 3.883E-05 7.570E-03 ETOT 64 -142.81410460397 3.315E-04 4.522E-05 2.532E-03 ETOT 65 -142.81407870162 2.590E-05 2.887E-05 5.358E-04 ETOT 66 -142.81416907206 -9.037E-05 3.143E-05 3.759E-04 ETOT 67 -142.81404853133 1.205E-04 1.984E-05 1.460E-04 ETOT 68 -142.81370960319 3.389E-04 2.177E-05 2.102E-04 ETOT 69 -142.81377467925 -6.508E-05 1.374E-05 1.445E-04 ETOT 70 -142.81372448890 5.019E-05 1.500E-05 1.653E-04 ETOT 71 -142.81366797549 5.651E-05 9.419E-06 2.389E-04 ETOT 72 -142.81365846309 9.512E-06 1.060E-05 2.518E-04 ETOT 73 -142.81356029138 9.817E-05 6.548E-06 3.268E-04 ETOT 74 -142.81375923675 -1.989E-04 7.212E-06 1.769E-04 ETOT 75 -142.81382520244 -6.597E-05 4.454E-06 1.792E-04 ETOT 76 -142.81347262577 3.526E-04 4.736E-06 2.694E-04 ETOT 77 -142.81358766381 -1.150E-04 2.944E-06 2.005E-04 ETOT 78 -142.81360007260 -1.241E-05 3.441E-06 1.753E-04 ETOT 79 -142.81363816681 -3.809E-05 2.150E-06 7.676E-05 ETOT 80 -142.81368088700 -4.272E-05 2.285E-06 1.953E-05 ETOT 81 -142.81368757987 -6.693E-06 1.441E-06 1.804E-05 ETOT 82 -142.81371086066 -2.328E-05 1.594E-06 2.140E-05 ETOT 83 -142.81369984040 1.102E-05 9.559E-07 2.368E-05 ETOT 84 -142.81364274138 5.710E-05 1.274E-06 1.193E-05 ETOT 85 -142.81367105699 -2.832E-05 6.477E-07 4.138E-06 ETOT 86 -142.81366336102 7.696E-06 1.006E-06 9.097E-07 ETOT 87 -142.81370087798 -3.752E-05 4.572E-07 1.562E-06 ETOT 88 -142.81371237114 -1.149E-05 8.293E-07 7.510E-07 ETOT 89 -142.81369493605 1.744E-05 3.107E-07 3.215E-07 ETOT 90 -142.81369963336 -4.697E-06 6.482E-07 2.989E-07 ETOT 91 -142.81369455858 5.075E-06 2.653E-07 9.861E-07 ETOT 92 -142.81367204104 2.252E-05 5.171E-07 5.599E-07 ETOT 93 -142.81366895761 3.083E-06 1.902E-07 4.974E-07 ETOT 94 -142.81367302882 -4.071E-06 4.106E-07 5.514E-07 ETOT 95 -142.81367176785 1.261E-06 1.496E-07 5.332E-07 ETOT 96 -142.81368110229 -9.334E-06 3.246E-07 1.098E-06 ETOT 97 -142.81367803081 3.071E-06 1.179E-07 6.005E-07 ETOT 98 -142.81367660313 1.428E-06 2.556E-07 4.803E-07 ETOT 99 -142.81367454459 2.059E-06 9.264E-08 6.601E-07 ETOT 100 -142.81367398978 5.548E-07 2.013E-07 1.812E-07 ETOT 101 -142.81367261622 1.374E-06 7.270E-08 6.218E-08 ETOT 102 -142.81367187747 7.387E-07 1.585E-07 4.374E-08 ETOT 103 -142.81367112414 7.533E-07 5.715E-08 3.251E-08 ETOT 104 -142.81366775603 3.368E-06 1.248E-07 1.362E-08 ETOT 105 -142.81366891441 -1.158E-06 4.518E-08 1.222E-08 ETOT 106 -142.81366850877 4.056E-07 9.814E-08 3.379E-09 ETOT 107 -142.81366818042 3.283E-07 3.584E-08 3.436E-08 ETOT 108 -142.81366875918 -5.788E-07 7.729E-08 1.109E-08 ETOT 109 -142.81366858695 1.722E-07 2.815E-08 4.161E-08 ETOT 110 -142.81366906237 -4.754E-07 6.096E-08 5.035E-08 ETOT 111 -142.81367001274 -9.504E-07 2.217E-08 6.759E-08 ETOT 112 -142.81367014029 -1.275E-07 4.808E-08 7.612E-08 ETOT 113 -142.81367010039 3.990E-08 1.747E-08 8.246E-08 ETOT 114 -142.81366978601 3.144E-07 3.786E-08 6.231E-08 ETOT 115 -142.81367003477 -2.488E-07 1.374E-08 5.226E-08 ETOT 116 -142.81367012212 -8.735E-08 2.984E-08 4.852E-08 ETOT 117 -142.81367040502 -2.829E-07 1.081E-08 6.606E-08 ETOT 118 -142.81367023035 1.747E-07 2.352E-08 5.189E-08 ETOT 119 -142.81367019025 4.010E-08 8.508E-09 3.825E-08 ETOT 120 -142.81367019253 -2.283E-09 1.853E-08 3.478E-08 ETOT 121 -142.81367019472 -2.187E-09 6.694E-09 2.818E-08 ETOT 122 -142.81367008388 1.108E-07 1.458E-08 1.806E-09 ETOT 123 -142.81367009099 -7.115E-09 5.268E-09 3.846E-10 ETOT 124 -142.81366985418 2.368E-07 1.146E-08 8.105E-11 ETOT 125 -142.81367011538 -2.612E-07 4.157E-09 1.524E-09 ETOT 126 -142.81367012985 -1.447E-08 9.058E-09 5.446E-10 ETOT 127 -142.81367056703 -4.372E-07 3.296E-09 4.607E-09 ETOT 128 -142.81367049696 7.007E-08 7.142E-09 4.928E-09 ETOT 129 -142.81367051499 -1.803E-08 2.599E-09 5.530E-09 ETOT 130 -142.81367049633 1.865E-08 5.623E-09 9.059E-09 ETOT 131 -142.81367046869 2.764E-08 2.047E-09 8.298E-09 ETOT 132 -142.81367044601 2.268E-08 4.431E-09 8.198E-09 ETOT 133 -142.81367052903 -8.303E-08 1.610E-09 7.911E-09 ETOT 134 -142.81367050971 1.932E-08 3.492E-09 5.163E-09 ETOT 135 -142.81367045826 5.145E-08 1.268E-09 2.476E-09 ETOT 136 -142.81367049003 -3.177E-08 2.751E-09 1.934E-09 ETOT 137 -142.81367045930 3.073E-08 9.980E-10 1.968E-09 ETOT 138 -142.81367043016 2.914E-08 2.168E-09 1.260E-09 ETOT 139 -142.81367037915 5.101E-08 7.864E-10 7.464E-10 ETOT 140 -142.81367032382 5.534E-08 1.708E-09 8.927E-11 ETOT 141 -142.81367030648 1.734E-08 6.197E-10 4.241E-11 ETOT 142 -142.81367029398 1.250E-08 1.346E-09 2.938E-11 ETOT 143 -142.81367052995 -2.360E-07 4.893E-10 1.579E-10 ETOT 144 -142.81367051040 1.955E-08 1.060E-09 1.749E-10 ETOT 145 -142.81367053980 -2.941E-08 3.842E-10 1.674E-10 ETOT 146 -142.81367055663 -1.683E-08 8.361E-10 1.119E-10 ETOT 147 -142.81367055146 5.174E-09 3.039E-10 6.159E-11 ETOT 148 -142.81367057261 -2.116E-08 6.585E-10 1.831E-11 ETOT 149 -142.81367057344 -8.223E-10 2.408E-10 1.624E-11 ETOT 150 -142.81367062284 -4.940E-08 5.198E-10 1.208E-10 ETOT 151 -142.81367054626 7.658E-08 1.901E-10 2.158E-10 ETOT 152 -142.81367053495 1.131E-08 4.093E-10 2.169E-10 ETOT 153 -142.81367054612 -1.117E-08 1.493E-10 2.916E-10 ETOT 154 -142.81367055107 -4.945E-09 3.227E-10 3.043E-10 ETOT 155 -142.81367054182 9.249E-09 1.175E-10 2.624E-10 ETOT 156 -142.81367054222 -4.007E-10 2.542E-10 2.216E-10 ETOT 157 -142.81367052656 1.566E-08 9.258E-11 2.092E-10 ETOT 158 -142.81367054249 -1.594E-08 2.002E-10 6.147E-11 ETOT 159 -142.81367055772 -1.522E-08 7.295E-11 3.292E-11 ETOT 160 -142.81367055317 4.551E-09 1.578E-10 6.884E-11 ETOT 161 -142.81367054281 1.036E-08 5.745E-11 9.282E-11 ETOT 162 -142.81367053671 6.104E-09 1.245E-10 4.678E-11 ETOT 163 -142.81367054121 -4.500E-09 4.516E-11 4.480E-11 ETOT 164 -142.81367054494 -3.737E-09 9.820E-11 3.422E-11 ETOT 165 -142.81367054725 -2.309E-09 3.562E-11 2.105E-11 ETOT 166 -142.81367054921 -1.954E-09 7.736E-11 1.351E-11 ETOT 167 -142.81367054247 6.732E-09 2.812E-11 7.059E-12 ETOT 168 -142.81367055392 -1.145E-08 6.104E-11 1.908E-11 ETOT 169 -142.81367055551 -1.586E-09 2.218E-11 6.156E-11 ETOT 170 -142.81367054457 1.094E-08 4.811E-11 7.819E-11 ETOT 171 -142.81367054337 1.205E-09 1.747E-11 8.627E-11 ETOT 172 -142.81367055053 -7.166E-09 3.792E-11 6.820E-11 ETOT 173 -142.81367055404 -3.507E-09 1.376E-11 9.664E-11 ETOT 174 -142.81367055527 -1.228E-09 2.989E-11 2.795E-12 ETOT 175 -142.81367055452 7.499E-10 1.084E-11 1.747E-12 ETOT 176 -142.81367054735 7.172E-09 2.356E-11 1.149E-12 ETOT 177 -142.81367054803 -6.881E-10 8.548E-12 1.120E-12 ETOT 178 -142.81367054665 1.386E-09 1.859E-11 1.258E-12 ETOT 179 -142.81367055549 -8.839E-09 6.712E-12 9.809E-13 ETOT 180 -142.81367055291 2.577E-09 1.465E-11 1.076E-12 ETOT 181 -142.81367054865 4.265E-09 5.286E-12 1.416E-12 ETOT 182 -142.81367054865 -3.809E-12 1.155E-11 1.269E-12 ETOT 183 -142.81367054794 7.145E-10 4.168E-12 9.548E-13 ETOT 184 -142.81367055609 -8.157E-09 9.101E-12 5.285E-13 ETOT 185 -142.81367055272 3.371E-09 3.293E-12 3.324E-13 ETOT 186 -142.81367055317 -4.515E-10 7.172E-12 6.641E-14 ETOT 187 -142.81367055303 1.472E-10 2.594E-12 7.687E-14 ETOT 188 -142.81367055464 -1.614E-09 5.652E-12 1.123E-13 ETOT 189 -142.81367055545 -8.130E-10 2.043E-12 8.805E-14 ETOT 190 -142.81367055618 -7.301E-10 4.455E-12 7.245E-14 ETOT 191 -142.81367055890 -2.717E-09 1.609E-12 5.547E-14 ETOT 192 -142.81367056021 -1.314E-09 3.511E-12 7.833E-14 ETOT 193 -142.81367055800 2.216E-09 1.268E-12 5.220E-14 ETOT 194 -142.81367055889 -8.889E-10 2.767E-12 5.804E-14 ETOT 195 -142.81367055836 5.225E-10 9.988E-13 6.304E-14 ETOT 196 -142.81367055932 -9.534E-10 2.181E-12 6.630E-14 ETOT 197 -142.81367055870 6.135E-10 7.862E-13 1.677E-14 ETOT 198 -142.81367055900 -2.965E-10 1.718E-12 1.391E-14 ETOT 199 -142.81367055933 -3.263E-10 6.191E-13 2.845E-14 ETOT 200 -142.81367055980 -4.690E-10 1.354E-12 2.808E-14 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.03118982E-01 sigma(3 2)= -1.46226935E-03 sigma(2 2)= -1.03104670E-01 sigma(3 1)= -1.32874720E-03 sigma(3 3)= -9.56149232E-02 sigma(2 1)= 5.58674317E-04 scprqt: WARNING - nstep= 200 was not enough SCF cycles to converge; potential residual= 2.808E-14 exceeds tolvrs= 1.000E-18 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 3.14164721 2 2.00000 2.26206044 3 2.00000 1.61833173 4 2.00000 1.62167998 5 2.00000 2.60672746 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -9.11555921251834E-03 -1.64483602724142E-03 3.96452963609601E-02 2.57235270429087E+00 2.75429865918108E+00 2.81222439143556E+00 -7.40191258615232E-01 3.12879938868416E+00 3.08640594335452E+00 2.95101832015426E+00 -5.53116937698616E-01 2.90400057508319E+00 2.93720729593020E+00 2.93469986895440E+00 -5.63287823334999E-01 Reduced coordinates (xred) -7.21455151164078E-04 -2.60756729447771E-07 5.90227612714218E-03 5.01259204974922E-01 5.00584114972877E-01 5.07652784077063E-01 -1.39643776766494E-03 5.00581978458129E-01 4.93309754601117E-01 5.01314359098055E-01 -4.66787197400127E-04 4.93738654444336E-01 4.99544328845852E-01 4.99300954523123E-01 -1.95472435085814E-03 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.47789E+00 3.44890E+00 (free atoms) 1.47477855718215E+00 9.50961184927858E-01 9.47788910228657E+00 -8.49205694433815E-01 -6.85633316542208E-01 -6.57220562585283E+00 -4.47205447982082E-01 -2.96844920539848E-01 -3.45521832470964E+00 -5.06812774953528E-01 -1.51782573152979E-01 -3.48889034644998E+00 3.28445360187274E-01 1.83299625307177E-01 4.03842519472588E+00 Reduced forces (fred) -2.08922291247502E+00 -1.72250577153589E+00 -6.13752792718201E+01 2.82817232495330E-01 1.49513076602012E+00 4.26772189234993E+01 2.00379363782729E-01 3.64925167689868E-01 2.24596448114588E+01 6.76273025639918E-01 -6.50249335236153E-01 2.26923106725989E+01 9.29753290557038E-01 5.12699173062056E-01 -2.64538951357369E+01 Total energy (etotal) [Ha]= -1.42813670559796E+02 Difference of energy with previous step (new-old): Absolute (Ha)= 1.76292E-01 Relative = 1.23366E-03 --- Iteration: ( 3/60) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -141.15416726728 -1.412E+02 3.269E+00 1.849E+04 ETOT 2 -132.90395263281 8.250E+00 1.861E+00 1.843E+03 ETOT 3 -134.29298155926 -1.389E+00 5.589E-01 2.607E+02 ETOT 4 -133.98322577588 3.098E-01 8.160E-01 5.560E+01 ETOT 5 -134.05498612792 -7.176E-02 4.092E-01 2.068E+01 ETOT 6 -134.03429713967 2.069E-02 5.124E-02 5.670E+00 ETOT 7 -134.04092266362 -6.626E-03 1.416E-02 8.900E-01 ETOT 8 -134.03848524743 2.437E-03 7.655E-03 2.170E-01 ETOT 9 -134.03840090309 8.434E-05 5.119E-03 3.448E-02 ETOT 10 -134.03888134869 -4.804E-04 3.109E-03 7.283E-03 ETOT 11 -134.03951309135 -6.317E-04 1.853E-03 1.319E-03 ETOT 12 -134.03998222496 -4.691E-04 1.096E-03 7.986E-04 ETOT 13 -134.04041232680 -4.301E-04 6.130E-04 2.357E-04 ETOT 14 -134.04047229467 -5.997E-05 3.641E-04 1.563E-04 ETOT 15 -134.04063112063 -1.588E-04 1.964E-04 2.875E-05 ETOT 16 -134.04067754885 -4.643E-05 1.178E-04 2.558E-05 ETOT 17 -134.04077990058 -1.024E-04 6.199E-05 3.376E-05 ETOT 18 -134.04090340717 -1.235E-04 3.806E-05 2.816E-05 ETOT 19 -134.04086405472 3.935E-05 1.988E-05 1.656E-05 ETOT 20 -134.04088271599 -1.866E-05 1.225E-05 1.478E-05 ETOT 21 -134.04088360285 -8.869E-07 6.451E-06 3.056E-05 ETOT 22 -134.04083309682 5.051E-05 3.886E-06 1.816E-05 ETOT 23 -134.04086331780 -3.022E-05 2.072E-06 2.767E-05 ETOT 24 -134.04094492318 -8.161E-05 1.235E-06 2.978E-05 ETOT 25 -134.04097068062 -2.576E-05 6.792E-07 3.094E-05 ETOT 26 -134.04100149687 -3.082E-05 3.853E-07 2.415E-05 ETOT 27 -134.04102194865 -2.045E-05 2.257E-07 2.860E-05 ETOT 28 -134.04099667814 2.527E-05 1.262E-07 2.798E-05 ETOT 29 -134.04100932980 -1.265E-05 6.688E-08 3.271E-05 ETOT 30 -134.04105110155 -4.177E-05 4.020E-08 3.827E-05 ETOT 31 -134.04104913382 1.968E-06 2.146E-08 2.684E-05 ETOT 32 -134.04104550295 3.631E-06 1.279E-08 7.292E-06 ETOT 33 -134.04104377932 1.724E-06 6.871E-09 1.513E-06 ETOT 34 -134.04104442963 -6.503E-07 4.049E-09 4.482E-07 ETOT 35 -134.04104037881 4.051E-06 2.219E-09 9.436E-08 ETOT 36 -134.04103406047 6.318E-06 1.339E-09 5.271E-08 ETOT 37 -134.04103503783 -9.774E-07 7.745E-10 1.733E-08 ETOT 38 -134.04103384436 1.193E-06 5.017E-10 6.025E-08 ETOT 39 -134.04103358644 2.579E-07 3.924E-10 2.922E-07 ETOT 40 -134.04103594494 -2.358E-06 2.035E-10 4.243E-07 ETOT 41 -134.04103933840 -3.393E-06 1.063E-10 3.137E-07 ETOT 42 -134.04106025891 -2.092E-05 1.952E-10 9.188E-07 ETOT 43 -134.04105470467 5.554E-06 1.909E-10 9.214E-07 ETOT 44 -134.04106050992 -5.805E-06 3.581E-11 1.065E-06 ETOT 45 -134.04105782523 2.685E-06 2.056E-11 1.003E-06 ETOT 46 -134.04106096440 -3.139E-06 1.252E-10 5.036E-07 ETOT 47 -134.04105781305 3.151E-06 3.235E-11 2.656E-07 ETOT 48 -134.04105833461 -5.216E-07 1.378E-11 1.664E-07 ETOT 49 -134.04105554233 2.792E-06 1.950E-11 1.285E-07 ETOT 50 -134.04105474084 8.015E-07 7.079E-12 8.270E-08 ETOT 51 -134.04105518313 -4.423E-07 4.122E-12 8.518E-08 ETOT 52 -134.04105501493 1.682E-07 8.015E-13 7.526E-08 ETOT 53 -134.04105572518 -7.102E-07 1.017E-12 7.523E-08 ETOT 54 -134.04105617285 -4.477E-07 1.360E-12 2.741E-08 ETOT 55 -134.04105599361 1.792E-07 7.462E-13 5.140E-09 ETOT 56 -134.04105606980 -7.620E-08 1.581E-13 1.556E-09 ETOT 57 -134.04105666482 -5.950E-07 2.522E-13 3.258E-09 ETOT 58 -134.04105673590 -7.108E-08 1.282E-13 1.637E-09 ETOT 59 -134.04105643866 2.972E-07 2.082E-13 4.155E-09 ETOT 60 -134.04105632975 1.089E-07 2.129E-14 2.484E-09 ETOT 61 -134.04105611186 2.179E-07 7.855E-14 1.815E-09 ETOT 62 -134.04105571039 4.015E-07 8.046E-14 3.172E-09 ETOT 63 -134.04105571128 -8.865E-10 3.049E-14 2.560E-09 ETOT 64 -134.04105553857 1.727E-07 2.463E-13 2.749E-09 ETOT 65 -134.04105584175 -3.032E-07 5.298E-14 2.051E-09 ETOT 66 -134.04105579760 4.415E-08 8.598E-15 1.475E-09 ETOT 67 -134.04105610473 -3.071E-07 3.488E-13 8.834E-10 ETOT 68 -134.04105619104 -8.631E-08 3.600E-14 1.035E-09 ETOT 69 -134.04105616254 2.849E-08 9.723E-15 1.308E-09 ETOT 70 -134.04105619188 -2.934E-08 1.031E-14 1.340E-09 ETOT 71 -134.04105622646 -3.458E-08 2.134E-14 1.086E-09 ETOT 72 -134.04105619547 3.099E-08 2.602E-15 1.039E-09 ETOT 73 -134.04105618032 1.515E-08 7.072E-15 9.093E-10 ETOT 74 -134.04105619180 -1.148E-08 2.353E-15 5.992E-10 ETOT 75 -134.04105611494 7.686E-08 1.314E-14 1.416E-10 ETOT 76 -134.04105614852 -3.358E-08 3.113E-15 2.664E-11 ETOT 77 -134.04105610132 4.721E-08 8.768E-15 1.093E-11 ETOT 78 -134.04105612990 -2.858E-08 9.246E-16 7.626E-12 ETOT 79 -134.04105615555 -2.565E-08 1.733E-15 1.361E-12 ETOT 80 -134.04105615105 4.497E-09 2.210E-16 3.891E-12 ETOT 81 -134.04105615306 -2.008E-09 6.428E-17 3.395E-12 ETOT 82 -134.04105614775 5.313E-09 2.012E-16 1.051E-12 ETOT 83 -134.04105613385 1.390E-08 2.631E-15 3.875E-12 ETOT 84 -134.04105610029 3.356E-08 4.834E-15 4.248E-12 ETOT 85 -134.04105613042 -3.013E-08 2.361E-14 1.151E-11 ETOT 86 -134.04105613716 -6.739E-09 1.834E-15 1.398E-11 ETOT 87 -134.04105614879 -1.162E-08 1.455E-15 1.713E-11 ETOT 88 -134.04105615160 -2.818E-09 5.912E-16 1.273E-11 ETOT 89 -134.04105612165 2.995E-08 9.717E-16 1.268E-11 ETOT 90 -134.04105612848 -6.832E-09 9.693E-17 1.169E-11 ETOT 91 -134.04105613711 -8.627E-09 1.148E-16 4.613E-12 ETOT 92 -134.04105613880 -1.684E-09 1.095E-16 3.956E-12 ETOT 93 -134.04105613512 3.677E-09 2.529E-17 2.843E-12 ETOT 94 -134.04105613413 9.895E-10 1.611E-17 2.041E-12 ETOT 95 -134.04105612624 7.888E-09 1.682E-17 3.678E-13 ETOT 96 -134.04105612406 2.182E-09 1.692E-17 2.589E-13 ETOT 97 -134.04105612601 -1.948E-09 1.648E-17 3.556E-13 ETOT 98 -134.04105611447 1.154E-08 5.994E-17 2.699E-13 ETOT 99 -134.04105611272 1.753E-09 1.088E-17 6.473E-13 ETOT 100 -134.04105611349 -7.705E-10 4.865E-18 9.174E-13 ETOT 101 -134.04105611471 -1.223E-09 3.352E-18 8.418E-13 ETOT 102 -134.04105611528 -5.660E-10 1.949E-18 8.173E-13 ETOT 103 -134.04105611642 -1.144E-09 6.323E-18 1.025E-12 ETOT 104 -134.04105611737 -9.505E-10 6.338E-18 8.317E-13 ETOT 105 -134.04105611702 3.502E-10 9.471E-19 6.250E-13 ETOT 106 -134.04105612055 -3.529E-09 4.554E-18 1.167E-13 ETOT 107 -134.04105612066 -1.100E-10 2.816E-18 8.298E-14 ETOT 108 -134.04105612240 -1.742E-09 5.403E-18 1.886E-13 ETOT 109 -134.04105612274 -3.369E-10 3.415E-18 1.933E-13 ETOT 110 -134.04105612297 -2.291E-10 8.924E-19 1.991E-13 ETOT 111 -134.04105612346 -4.893E-10 2.585E-18 1.462E-13 ETOT 112 -134.04105612374 -2.844E-10 1.222E-18 1.419E-13 ETOT 113 -134.04105612368 6.048E-11 3.338E-19 1.448E-13 ETOT 114 -134.04105612312 5.685E-10 3.212E-19 1.865E-13 ETOT 115 -134.04105612333 -2.161E-10 2.851E-19 2.000E-13 ETOT 116 -134.04105612109 2.240E-09 3.427E-18 3.174E-14 ETOT 117 -134.04105611985 1.236E-09 1.744E-18 3.016E-14 ETOT 118 -134.04105612016 -3.033E-10 2.605E-19 1.236E-14 ETOT 119 -134.04105612060 -4.370E-10 2.390E-19 2.354E-15 ETOT 120 -134.04105612041 1.843E-10 2.906E-20 2.814E-16 ETOT 121 -134.04105612062 -2.054E-10 1.425E-20 1.780E-16 ETOT 122 -134.04105612112 -5.081E-10 6.588E-20 1.685E-16 ETOT 123 -134.04105612117 -4.309E-11 7.059E-19 1.124E-15 ETOT 124 -134.04105612122 -5.508E-11 1.613E-18 3.630E-15 ETOT 125 -134.04105612139 -1.663E-10 3.915E-19 5.651E-15 ETOT 126 -134.04105612112 2.666E-10 1.169E-18 4.668E-15 ETOT 127 -134.04105612125 -1.240E-10 4.795E-20 6.064E-15 ETOT 128 -134.04105612102 2.266E-10 5.511E-20 9.622E-15 ETOT 129 -134.04105612100 1.862E-11 5.715E-21 1.120E-14 ETOT 130 -134.04105612085 1.492E-10 2.952E-21 1.227E-14 ETOT 131 -134.04105612089 -3.664E-11 1.235E-20 1.325E-14 ETOT 132 -134.04105612103 -1.394E-10 1.652E-20 1.123E-14 ETOT 133 -134.04105612058 4.481E-10 1.225E-19 8.341E-15 ETOT 134 -134.04105612073 -1.546E-10 5.821E-20 8.436E-15 ETOT 135 -134.04105612061 1.239E-10 1.545E-20 8.742E-15 ETOT 136 -134.04105612046 1.498E-10 5.205E-20 7.906E-15 ETOT 137 -134.04105612043 2.956E-11 4.293E-20 1.522E-15 ETOT 138 -134.04105612042 1.182E-11 2.445E-20 1.562E-16 ETOT 139 -134.04105612046 -3.607E-11 1.165E-21 1.350E-17 ETOT 140 -134.04105612039 6.574E-11 5.753E-20 2.223E-17 ETOT 141 -134.04105612039 -1.478E-12 1.530E-20 7.484E-18 ETOT 142 -134.04105612038 1.364E-11 9.752E-21 1.494E-17 ETOT 143 -134.04105612051 -1.305E-10 2.092E-20 1.662E-17 ETOT 144 -134.04105612062 -1.126E-10 8.972E-20 7.294E-17 ETOT 145 -134.04105612060 2.291E-11 1.626E-20 1.248E-16 ETOT 146 -134.04105612051 8.941E-11 6.011E-21 1.007E-16 ETOT 147 -134.04105612051 5.400E-13 1.042E-21 1.039E-16 ETOT 148 -134.04105612051 1.648E-12 1.786E-21 9.387E-17 ETOT 149 -134.04105612050 6.679E-12 4.429E-21 7.726E-17 ETOT 150 -134.04105612050 3.354E-12 3.779E-21 7.804E-17 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.40363451E-01 sigma(3 2)= -1.33550900E-02 sigma(2 2)= -1.49851109E-01 sigma(3 1)= -1.84955132E-02 sigma(3 3)= -1.27166167E-01 sigma(2 1)= 2.18053324E-03 scprqt: WARNING - nstep= 200 was not enough SCF cycles to converge; potential residual= 7.804E-17 exceeds tolvrs= 1.000E-18 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.30964033 2 2.00000 3.07564981 3 2.00000 2.06916432 4 2.00000 1.64629625 5 2.00000 3.52796637 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -1.71035144175183E-01 2.07973210281489E-02 -3.76563637911796E-01 2.90554786870648E+00 2.88766667164745E+00 2.57118086162283E+00 -1.07239789067583E+00 3.31831286250924E+00 3.03572231621123E+00 3.29116228650937E+00 -6.97573931743687E-01 2.89897485079024E+00 2.75799438218278E+00 2.73383321965263E+00 1.49673992186697E-01 Reduced coordinates (xred) -3.30663813087051E-02 -3.90880713546725E-03 -6.07031687362866E-02 5.51043989831479E-01 5.24645099335264E-01 4.78132370051586E-01 -5.04583958681885E-02 5.23137449560985E-01 4.81473790218836E-01 5.51414494263134E-01 -1.65333391224863E-02 4.97643079111038E-01 4.81066293082284E-01 4.72659597361703E-01 1.02102674253622E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.37458E+01 4.51074E+00 (free atoms) 3.22009231469999E+00 1.53905581898528E+00 1.37457919963585E+01 -3.58826630508883E+00 -1.95412286499391E+00 -1.58154943533703E-01 2.64569907059835E+00 -4.33113135204109E-01 -3.77662157163637E+00 -1.70121636361724E+00 1.05088399368135E+00 -2.37089641268402E+00 -5.76308716592272E-01 -2.02703812468610E-01 -7.44011906850444E+00 Reduced forces (fred) -1.00606134858821E+01 -2.76087938863977E+00 -8.81576108811095E+01 2.21707804716816E+01 1.02249940880825E+01 -2.31356103140287E+00 -2.05833137466540E+01 3.41970673988480E+00 2.68169191799979E+01 1.02772752925792E+01 -9.06794754771138E+00 1.48464949899322E+01 -1.80412853172482E+00 -1.81587389161617E+00 4.88077577425823E+01 Total energy (etotal) [Ha]= -1.34041056120496E+02 Difference of energy with previous step (new-old): Absolute (Ha)= 8.77261E+00 Relative = 6.33734E-02 --- Iteration: ( 4/60) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -156.53842888679 -1.565E+02 3.699E+00 1.456E+04 ETOT 2 -143.48719260086 1.305E+01 1.629E-01 6.306E+03 ETOT 3 -144.61658960472 -1.129E+00 2.634E-01 1.125E+03 ETOT 4 -143.11924136355 1.497E+00 2.853E-01 1.038E+03 ETOT 5 -142.89751095608 2.217E-01 6.833E-02 3.683E+02 ETOT 6 -142.66254857799 2.350E-01 2.405E-02 1.046E+02 ETOT 7 -142.60257887311 5.997E-02 7.062E-03 3.528E+01 ETOT 8 -142.52889098980 7.369E-02 3.093E-03 1.693E+01 ETOT 9 -142.49078672372 3.810E-02 2.097E-03 7.230E+00 ETOT 10 -142.48768804236 3.099E-03 1.571E-03 3.995E+00 ETOT 11 -142.46705506250 2.063E-02 9.580E-04 8.525E-01 ETOT 12 -142.46564661363 1.408E-03 1.515E-03 1.704E-01 ETOT 13 -142.45502037549 1.063E-02 8.608E-04 6.619E-02 ETOT 14 -142.46572416192 -1.070E-02 8.945E-04 2.867E-02 ETOT 15 -142.46480404775 9.201E-04 4.666E-04 6.577E-03 ETOT 16 -142.46490940784 -1.054E-04 4.725E-04 5.514E-03 ETOT 17 -142.46333652998 1.573E-03 2.411E-04 2.315E-03 ETOT 18 -142.46170982896 1.627E-03 2.406E-04 3.152E-03 ETOT 19 -142.46012269413 1.587E-03 1.419E-04 9.160E-03 ETOT 20 -142.45986345467 2.592E-04 1.065E-04 5.093E-03 ETOT 21 -142.46003244076 -1.690E-04 6.401E-05 5.694E-03 ETOT 22 -142.46092044768 -8.880E-04 4.757E-05 2.287E-03 ETOT 23 -142.46134033542 -4.199E-04 2.857E-05 6.549E-04 ETOT 24 -142.46132102115 1.931E-05 2.079E-05 2.164E-04 ETOT 25 -142.46159019859 -2.692E-04 1.261E-05 2.253E-04 ETOT 26 -142.46176644768 -1.762E-04 9.161E-06 4.579E-04 ETOT 27 -142.46180333943 -3.689E-05 5.614E-06 5.615E-04 ETOT 28 -142.46174587345 5.747E-05 4.067E-06 6.321E-04 ETOT 29 -142.46178431661 -3.844E-05 2.499E-06 5.536E-04 ETOT 30 -142.46183397477 -4.966E-05 1.796E-06 5.134E-04 ETOT 31 -142.46185401523 -2.004E-05 1.110E-06 5.993E-04 ETOT 32 -142.46184625708 7.758E-06 7.954E-07 6.384E-04 ETOT 33 -142.46170285831 1.434E-04 4.943E-07 1.045E-03 ETOT 34 -142.46173567372 -3.282E-05 3.541E-07 1.174E-03 ETOT 35 -142.46174473632 -9.063E-06 2.211E-07 3.340E-04 ETOT 36 -142.46177431298 -2.958E-05 1.591E-07 1.896E-04 ETOT 37 -142.46174213432 3.218E-05 9.704E-08 1.115E-04 ETOT 38 -142.46176781463 -2.568E-05 7.111E-08 6.223E-05 ETOT 39 -142.46174308551 2.473E-05 4.291E-08 2.074E-05 ETOT 40 -142.46175815606 -1.507E-05 3.121E-08 1.596E-06 ETOT 41 -142.46179387432 -3.572E-05 1.759E-08 2.537E-06 ETOT 42 -142.46179403546 -1.611E-07 1.368E-08 2.937E-06 ETOT 43 -142.46177773870 1.630E-05 8.021E-09 2.395E-06 ETOT 44 -142.46177852002 -7.813E-07 6.092E-09 2.833E-06 ETOT 45 -142.46178674203 -8.222E-06 3.407E-09 4.174E-06 ETOT 46 -142.46178529420 1.448E-06 3.952E-09 7.186E-06 ETOT 47 -142.46178275919 2.535E-06 1.705E-09 1.542E-05 ETOT 48 -142.46178096586 1.793E-06 2.434E-09 1.455E-05 ETOT 49 -142.46176799868 1.297E-05 8.315E-10 5.558E-06 ETOT 50 -142.46175828571 9.713E-06 1.514E-09 5.456E-06 ETOT 51 -142.46175664129 1.644E-06 4.766E-10 8.556E-08 ETOT 52 -142.46176137430 -4.733E-06 9.128E-10 1.024E-07 ETOT 53 -142.46175517623 6.198E-06 2.925E-10 4.950E-08 ETOT 54 -142.46176987546 -1.470E-05 5.511E-10 2.029E-07 ETOT 55 -142.46176575245 4.123E-06 1.777E-10 2.289E-07 ETOT 56 -142.46176654706 -7.946E-07 3.363E-10 2.495E-07 ETOT 57 -142.46176733099 -7.839E-07 1.085E-10 2.572E-07 ETOT 58 -142.46176915869 -1.828E-06 2.046E-10 2.751E-07 ETOT 59 -142.46176978271 -6.240E-07 6.658E-11 2.535E-07 ETOT 60 -142.46176471782 5.065E-06 1.244E-10 2.667E-07 ETOT 61 -142.46176339221 1.326E-06 4.062E-11 2.645E-07 ETOT 62 -142.46176392992 -5.377E-07 7.019E-11 1.065E-07 ETOT 63 -142.46176582428 -1.894E-06 2.483E-11 9.262E-08 ETOT 64 -142.46176515370 6.706E-07 4.581E-11 5.528E-08 ETOT 65 -142.46176579490 -6.412E-07 1.562E-11 1.915E-08 ETOT 66 -142.46176582630 -3.140E-08 2.843E-11 1.366E-08 ETOT 67 -142.46176604566 -2.194E-07 9.606E-12 6.634E-09 ETOT 68 -142.46176563769 4.080E-07 1.739E-11 4.527E-09 ETOT 69 -142.46176503056 6.071E-07 5.930E-12 1.842E-09 ETOT 70 -142.46176468159 3.490E-07 1.056E-11 3.531E-09 ETOT 71 -142.46176465603 2.556E-08 3.603E-12 3.618E-09 ETOT 72 -142.46176422626 4.298E-07 6.422E-12 2.733E-09 ETOT 73 -142.46176460063 -3.744E-07 2.233E-12 2.687E-09 ETOT 74 -142.46176453703 6.361E-08 3.924E-12 3.411E-09 ETOT 75 -142.46176445911 7.792E-08 1.379E-12 3.123E-09 ETOT 76 -142.46176454142 -8.231E-08 2.439E-12 3.138E-09 ETOT 77 -142.46176463828 -9.686E-08 8.607E-13 4.269E-09 ETOT 78 -142.46176481460 -1.763E-07 1.458E-12 2.038E-09 ETOT 79 -142.46176454047 2.741E-07 5.152E-13 1.934E-09 ETOT 80 -142.46176447384 6.663E-08 8.633E-13 9.355E-10 ETOT 81 -142.46176440706 6.678E-08 3.296E-13 4.276E-10 ETOT 82 -142.46176440983 -2.773E-09 5.297E-13 1.714E-10 ETOT 83 -142.46176435569 5.415E-08 2.071E-13 1.345E-10 ETOT 84 -142.46176438759 -3.191E-08 3.186E-13 4.626E-11 ETOT 85 -142.46176439028 -2.685E-09 1.340E-13 2.036E-11 ETOT 86 -142.46176441255 -2.227E-08 2.030E-13 2.112E-10 ETOT 87 -142.46176434140 7.115E-08 8.461E-14 2.637E-10 ETOT 88 -142.46176435649 -1.509E-08 1.268E-13 2.369E-10 ETOT 89 -142.46176431851 3.798E-08 5.337E-14 3.234E-10 ETOT 90 -142.46176432425 -5.744E-09 7.828E-14 2.867E-10 ETOT 91 -142.46176431637 7.878E-09 3.370E-14 2.442E-10 ETOT 92 -142.46176430105 1.532E-08 4.830E-14 2.010E-10 ETOT 93 -142.46176431587 -1.482E-08 2.137E-14 1.973E-10 ETOT 94 -142.46176435417 -3.830E-08 3.063E-14 1.169E-10 ETOT 95 -142.46176430547 4.870E-08 1.285E-14 5.735E-11 ETOT 96 -142.46176431628 -1.081E-08 1.952E-14 5.160E-11 ETOT 97 -142.46176430916 7.124E-09 7.922E-15 2.927E-11 ETOT 98 -142.46176430000 9.157E-09 1.271E-14 1.216E-11 ETOT 99 -142.46176427851 2.149E-08 4.717E-15 8.044E-12 ETOT 100 -142.46176427687 1.635E-09 7.781E-15 5.094E-12 ETOT 101 -142.46176428350 -6.631E-09 2.971E-15 2.043E-12 ETOT 102 -142.46176428721 -3.709E-09 4.385E-15 8.022E-13 ETOT 103 -142.46176428765 -4.363E-10 1.886E-15 2.084E-13 ETOT 104 -142.46176427750 1.015E-08 2.703E-15 1.974E-13 ETOT 105 -142.46176427243 5.077E-09 1.178E-15 2.433E-13 ETOT 106 -142.46176428273 -1.030E-08 1.738E-15 2.704E-12 ETOT 107 -142.46176428102 1.712E-09 7.422E-16 2.424E-12 ETOT 108 -142.46176427627 4.748E-09 1.092E-15 3.410E-12 ETOT 109 -142.46176427835 -2.076E-09 4.664E-16 2.848E-12 ETOT 110 -142.46176428249 -4.147E-09 6.790E-16 3.267E-12 ETOT 111 -142.46176428494 -2.447E-09 2.937E-16 2.470E-12 ETOT 112 -142.46176428356 1.377E-09 4.222E-16 2.161E-12 ETOT 113 -142.46176428401 -4.493E-10 1.861E-16 2.379E-12 ETOT 114 -142.46176427696 7.050E-09 3.716E-16 6.781E-13 ETOT 115 -142.46176427221 4.753E-09 1.168E-16 5.131E-13 ETOT 116 -142.46176427465 -2.437E-09 1.463E-16 8.683E-13 ETOT 117 -142.46176427352 1.131E-09 7.219E-17 7.477E-13 ETOT 118 -142.46176427372 -2.011E-10 9.383E-17 5.848E-13 ETOT 119 -142.46176427542 -1.706E-09 4.517E-17 6.051E-13 ETOT 120 -142.46176427581 -3.848E-10 7.108E-17 1.410E-13 ETOT 121 -142.46176427573 7.634E-11 3.028E-17 2.930E-14 ETOT 122 -142.46176427903 -3.298E-09 5.118E-17 1.216E-14 ETOT 123 -142.46176427786 1.169E-09 1.893E-17 1.986E-15 ETOT 124 -142.46176427711 7.540E-10 2.785E-17 1.566E-14 ETOT 125 -142.46176427768 -5.770E-10 1.183E-17 8.385E-15 ETOT 126 -142.46176427695 7.290E-10 1.727E-17 2.827E-15 ETOT 127 -142.46176427707 -1.122E-10 1.548E-17 2.781E-15 ETOT 128 -142.46176427744 -3.719E-10 1.121E-17 1.899E-14 ETOT 129 -142.46176427676 6.834E-10 4.686E-18 1.703E-14 ETOT 130 -142.46176427670 5.429E-11 8.209E-18 1.350E-14 ETOT 131 -142.46176427701 -3.073E-10 1.446E-17 1.352E-14 ETOT 132 -142.46176427728 -2.758E-10 1.103E-17 2.452E-14 ETOT 133 -142.46176427735 -6.406E-11 1.985E-18 1.539E-14 ETOT 134 -142.46176427745 -9.746E-11 3.884E-18 1.183E-14 ETOT 135 -142.46176427709 3.566E-10 1.263E-18 1.149E-14 ETOT 136 -142.46176427757 -4.815E-10 1.706E-18 6.083E-15 ETOT 137 -142.46176427741 1.565E-10 7.559E-19 3.561E-15 ETOT 138 -142.46176427750 -8.805E-11 1.025E-18 2.362E-15 ETOT 139 -142.46176427728 2.242E-10 4.928E-19 2.057E-15 ETOT 140 -142.46176427706 2.172E-10 6.555E-19 2.795E-15 ETOT 141 -142.46176427711 -4.727E-11 3.331E-19 1.630E-15 ETOT 142 -142.46176427709 1.717E-11 3.925E-19 1.511E-15 ETOT 143 -142.46176427714 -5.360E-11 2.025E-19 9.863E-16 ETOT 144 -142.46176427690 2.467E-10 2.563E-19 1.208E-15 ETOT 145 -142.46176427709 -1.963E-10 1.282E-19 1.181E-15 ETOT 146 -142.46176427659 5.044E-10 6.310E-19 1.365E-15 ETOT 147 -142.46176427647 1.173E-10 1.946E-19 1.068E-15 ETOT 148 -142.46176427647 2.473E-12 1.361E-19 4.906E-16 ETOT 149 -142.46176427659 -1.230E-10 5.287E-20 2.943E-16 ETOT 150 -142.46176427635 2.469E-10 1.250E-19 6.482E-16 ETOT 151 -142.46176427642 -7.356E-11 3.925E-20 4.607E-16 ETOT 152 -142.46176427660 -1.853E-10 1.100E-19 2.432E-16 ETOT 153 -142.46176427658 2.279E-11 3.129E-20 3.942E-16 ETOT 154 -142.46176427663 -4.314E-11 3.819E-20 4.794E-16 ETOT 155 -142.46176427669 -6.381E-11 1.245E-20 4.050E-16 ETOT 156 -142.46176427666 2.413E-11 3.156E-20 3.386E-16 ETOT 157 -142.46176427672 -5.178E-11 1.561E-20 1.756E-16 ETOT 158 -142.46176427671 6.594E-12 4.200E-20 1.978E-17 ETOT 159 -142.46176427675 -4.005E-11 1.380E-20 1.099E-17 ETOT 160 -142.46176427677 -2.396E-11 1.863E-20 7.512E-18 ETOT 161 -142.46176427674 2.944E-11 9.509E-21 1.451E-17 ETOT 162 -142.46176427673 1.523E-11 4.355E-21 1.080E-17 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.06592214E-01 sigma(3 2)= -1.52403871E-03 sigma(2 2)= -1.09015416E-01 sigma(3 1)= -1.33944372E-03 sigma(3 3)= -9.77502805E-02 sigma(2 1)= 3.62163981E-04 scprqt: WARNING - nstep= 200 was not enough SCF cycles to converge; potential residual= 1.080E-17 exceeds tolvrs= 1.000E-18 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 3.12491436 2 2.00000 2.56638205 3 2.00000 1.66173305 4 2.00000 1.73282073 5 2.00000 2.43663499 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.40987285641603E-03 -4.15496316113983E-03 4.32273082670436E-02 2.56627409394119E+00 2.75236191050515E+00 2.80760182167268E+00 -7.34701986071696E-01 3.12186664903030E+00 3.08995022071386E+00 2.94086205628477E+00 -5.50396553914421E-01 2.90231180187733E+00 2.94624721124970E+00 2.94335910063391E+00 -5.64102769631685E-01 Reduced coordinates (xred) -4.36938828283283E-04 -3.17453259525532E-04 6.45673935889253E-03 5.00195207337612E-01 5.00126112304604E-01 5.06811944886966E-01 -6.05753817661862E-04 4.99652978236850E-01 4.93880721552617E-01 4.99755724341997E-01 -2.51630090268559E-04 4.93322989698366E-01 5.01091760966330E-01 5.00789992808340E-01 -1.82365059804337E-03 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.04807E+00 3.35111E+00 (free atoms) 1.15167299082209E+00 7.73980847150971E-01 9.04807084155966E+00 2.05588625364599E-01 -4.48538100271250E-01 -6.83264930807171E+00 -8.72849089128305E-01 -9.36136484218112E-02 -3.20362613652239E+00 -6.39469204435777E-01 -7.45839206731103E-02 -3.09353671095556E+00 1.55056677377388E-01 -1.57245177784799E-01 4.08174131399001E+00 Reduced forces (fred) -3.98873576280127E-01 -9.47678653966479E-01 -5.88298893707454E+01 -6.70768512138611E+00 6.06830626523178E-01 4.52672069057113E+01 3.34845047278780E+00 -1.19891524758245E+00 2.05537088673232E+01 1.90039921441839E+00 -1.11285557789856E+00 2.00029856392106E+01 1.85770901046004E+00 2.65261885292432E+00 -2.69940120414997E+01 Total energy (etotal) [Ha]= -1.42461764276729E+02 Difference of energy with previous step (new-old): Absolute (Ha)=-8.42071E+00 Relative =-6.09087E-02 --- Iteration: ( 5/60) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -121.70573976244 -1.217E+02 2.684E+00 1.896E+04 ETOT 2 -119.87323236870 1.833E+00 7.134E-01 2.817E+03 ETOT 3 -120.03694008939 -1.637E-01 1.071E+00 6.772E+02 ETOT 4 -120.02820047361 8.740E-03 2.556E+00 2.306E+02 ETOT 5 -120.16012591233 -1.319E-01 4.542E-01 7.817E+01 ETOT 6 -120.14130117951 1.882E-02 4.330E-01 1.505E+01 ETOT 7 -120.13476798682 6.533E-03 2.861E-01 8.851E+00 ETOT 8 -120.11244290704 2.233E-02 2.843E-01 4.371E+00 ETOT 9 -120.10643806512 6.005E-03 2.042E-01 2.295E+00 ETOT 10 -120.10120669218 5.231E-03 3.520E-01 2.060E-01 ETOT 11 -120.09908836854 2.118E-03 2.183E-01 8.175E-02 ETOT 12 -120.09750685115 1.582E-03 1.508E-01 2.134E-02 ETOT 13 -120.09707495048 4.319E-04 5.546E-02 2.075E-02 ETOT 14 -120.09613029689 9.447E-04 1.390E-02 1.493E-03 ETOT 15 -120.09613148766 -1.191E-06 3.476E-03 1.197E-03 ETOT 16 -120.09591560381 2.159E-04 3.244E-03 1.358E-03 ETOT 17 -120.09564102554 2.746E-04 1.714E-03 5.139E-03 ETOT 18 -120.09552717729 1.138E-04 2.607E-03 2.389E-03 ETOT 19 -120.09546547935 6.170E-05 1.324E-03 8.236E-04 ETOT 20 -120.09564585827 -1.804E-04 1.960E-03 7.716E-04 ETOT 21 -120.09572045491 -7.460E-05 9.626E-04 5.951E-04 ETOT 22 -120.09586525539 -1.448E-04 1.400E-03 9.616E-04 ETOT 23 -120.09574538943 1.199E-04 6.689E-04 9.754E-04 ETOT 24 -120.09567451369 7.088E-05 9.634E-04 7.625E-04 ETOT 25 -120.09571770699 -4.319E-05 4.492E-04 5.558E-04 ETOT 26 -120.09572889792 -1.119E-05 6.436E-04 7.141E-05 ETOT 27 -120.09574046592 -1.157E-05 2.958E-04 2.465E-05 ETOT 28 -120.09573350548 6.960E-06 4.230E-04 4.737E-06 ETOT 29 -120.09574760724 -1.410E-05 1.918E-04 3.998E-07 ETOT 30 -120.09570604600 4.156E-05 2.742E-04 1.975E-06 ETOT 31 -120.09570739111 -1.345E-06 1.232E-04 1.796E-06 ETOT 32 -120.09571002700 -2.636E-06 1.767E-04 1.773E-06 ETOT 33 -120.09571437949 -4.352E-06 7.875E-05 1.915E-06 ETOT 34 -120.09571699583 -2.616E-06 1.133E-04 1.786E-06 ETOT 35 -120.09571828985 -1.294E-06 5.014E-05 1.664E-06 ETOT 36 -120.09571918653 -8.967E-07 7.239E-05 1.987E-06 ETOT 37 -120.09572195437 -2.768E-06 3.186E-05 2.152E-06 ETOT 38 -120.09572160807 3.463E-07 4.614E-05 4.396E-06 ETOT 39 -120.09572253541 -9.273E-07 2.021E-05 1.593E-06 ETOT 40 -120.09572303606 -5.006E-07 2.936E-05 3.806E-07 ETOT 41 -120.09572365071 -6.147E-07 1.281E-05 4.539E-08 ETOT 42 -120.09572343920 2.115E-07 1.866E-05 1.765E-08 ETOT 43 -120.09572320910 2.301E-07 8.119E-06 5.464E-09 ETOT 44 -120.09572331326 -1.042E-07 1.185E-05 2.623E-09 ETOT 45 -120.09572327299 4.028E-08 5.142E-06 5.237E-11 ETOT 46 -120.09572327744 -4.449E-09 7.521E-06 1.279E-11 ETOT 47 -120.09572327392 3.516E-09 3.256E-06 3.076E-12 ETOT 48 -120.09572329663 -2.271E-08 4.770E-06 5.999E-12 ETOT 49 -120.09572331262 -1.599E-08 2.061E-06 1.017E-11 ETOT 50 -120.09572333313 -2.051E-08 3.024E-06 1.344E-11 ETOT 51 -120.09572330529 2.784E-08 1.304E-06 2.427E-11 ETOT 52 -120.09572329925 6.043E-09 1.917E-06 2.580E-11 ETOT 53 -120.09572329763 1.617E-09 8.249E-07 2.840E-11 ETOT 54 -120.09572330557 -7.941E-09 1.214E-06 3.225E-11 ETOT 55 -120.09572330784 -2.272E-09 5.218E-07 3.471E-11 ETOT 56 -120.09572330935 -1.508E-09 7.690E-07 3.105E-11 ETOT 57 -120.09572332586 -1.651E-08 3.300E-07 2.191E-11 ETOT 58 -120.09572335485 -2.899E-08 4.869E-07 1.202E-11 ETOT 59 -120.09572336033 -5.473E-09 2.086E-07 6.108E-12 ETOT 60 -120.09572334788 1.245E-08 3.083E-07 2.245E-12 ETOT 61 -120.09572334556 2.318E-09 1.319E-07 1.220E-12 ETOT 62 -120.09572334509 4.677E-10 1.951E-07 7.049E-14 ETOT 63 -120.09572334487 2.276E-10 8.338E-08 8.019E-15 ETOT 64 -120.09572334543 -5.616E-10 1.235E-07 1.033E-15 ETOT 65 -120.09572334478 6.432E-10 5.270E-08 1.058E-15 ETOT 66 -120.09572334718 -2.392E-09 7.812E-08 2.441E-15 ETOT 67 -120.09572334676 4.180E-10 3.330E-08 4.846E-15 ETOT 68 -120.09572334685 -9.540E-11 4.942E-08 6.567E-15 ETOT 69 -120.09572334707 -2.172E-10 2.105E-08 6.836E-15 ETOT 70 -120.09572334701 6.260E-11 3.126E-08 7.654E-15 ETOT 71 -120.09572334697 4.168E-11 1.330E-08 7.527E-15 ETOT 72 -120.09572334694 2.966E-11 1.977E-08 7.038E-15 ETOT 73 -120.09572334699 -4.967E-11 8.403E-09 6.577E-15 ETOT 74 -120.09572334699 -6.779E-12 1.250E-08 7.545E-15 ETOT 75 -120.09572334731 -3.156E-10 5.309E-09 8.089E-15 ETOT 76 -120.09572334792 -6.132E-10 7.908E-09 3.329E-15 ETOT 77 -120.09572334861 -6.841E-10 3.354E-09 3.238E-15 ETOT 78 -120.09572334865 -4.148E-11 5.000E-09 1.026E-15 ETOT 79 -120.09572334860 4.407E-11 2.119E-09 2.985E-16 ETOT 80 -120.09572334864 -3.378E-11 3.162E-09 8.369E-17 ETOT 81 -120.09572334863 3.567E-12 1.338E-09 7.213E-18 ETOT 82 -120.09572334867 -3.335E-11 1.999E-09 9.935E-19 At SCF step 82 vres2 = 9.93E-19 < tolvrs= 1.00E-18 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.23598564E-01 sigma(3 2)= 8.69970163E-03 sigma(2 2)= -2.13103789E-01 sigma(3 1)= 2.47828714E-02 sigma(3 3)= -2.07514229E-01 sigma(2 1)= 1.16332580E-02 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.29219216 2 2.00000 2.03110813 3 2.00000 1.41706691 4 2.00000 2.85017050 5 2.00000 1.54146262 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -1.65078727786789E-01 -8.90001669115752E-02 2.74408048150083E-01 3.41286825457495E+00 2.88970944431714E+00 2.58674843612325E+00 -1.02702626999115E+00 3.31953298601816E+00 3.13784266928768E+00 2.77116975265992E+00 -4.35637083262025E-01 3.17480708658410E+00 2.71933849309060E+00 2.57843096293210E+00 -8.94817857245869E-01 Reduced coordinates (xred) -2.22522864387558E-02 -1.38087335065385E-02 3.81748875868775E-02 6.30163516548038E-01 5.34394452072271E-01 4.89791525545730E-01 -4.15228586749525E-02 5.25234629826934E-01 4.97989854060963E-01 4.80475220838879E-01 1.71893896074814E-02 5.33270544520377E-01 4.53136407726782E-01 4.36990261999853E-01 -6.05780668151459E-02 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.16525E+01 5.05756E+00 (free atoms) 4.41453341566393E+00 9.91442375203684E-01 5.98555731786443E+00 -1.12205379918322E+01 2.19793403079982E+00 -2.32221537650024E+00 1.16525137596032E+01 -1.05946100945584E+00 -2.14495065111012E+00 -4.55386018562251E+00 -1.94656059601513E+00 -4.22032523674197E+00 -2.92648997812423E-01 -1.83354800532536E-01 2.70193394648791E+00 Reduced forces (fred) -2.40598525953568E+01 -1.11336024609149E+00 -3.60514966077720E+01 7.40888123704929E+01 -2.36259079664410E+01 7.93664564967461E+00 -7.93897947660334E+01 1.47759475589063E+01 2.24051564939929E+01 2.55760385770087E+01 7.97373844746461E+00 2.38988028567854E+01 3.78479641388854E+00 1.98958220616161E+00 -1.81891083926809E+01 Total energy (etotal) [Ha]= -1.20095723348668E+02 Difference of energy with previous step (new-old): Absolute (Ha)= 2.23660E+01 Relative = 1.70371E-01 --- Iteration: ( 6/60) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -133.44201800309 -1.334E+02 7.931E+00 1.041E+04 ETOT 2 -128.68293068262 4.759E+00 1.181E+00 2.733E+03 ETOT 3 -127.59406307440 1.089E+00 1.315E+00 8.969E+02 ETOT 4 -127.51725421282 7.681E-02 1.281E+00 1.242E+02 ETOT 5 -127.41746864803 9.979E-02 4.054E-01 2.404E+01 ETOT 6 -127.46310003139 -4.563E-02 8.763E-02 9.869E+00 ETOT 7 -127.41909326620 4.401E-02 3.121E-02 1.320E+00 ETOT 8 -127.41350841346 5.585E-03 3.348E-02 7.730E-01 ETOT 9 -127.41127105418 2.237E-03 4.567E-02 5.572E-01 ETOT 10 -127.41770211403 -6.431E-03 3.966E-02 3.862E-01 ETOT 11 -127.41406021381 3.642E-03 2.922E-02 2.118E-02 ETOT 12 -127.41398947837 7.074E-05 4.103E-02 2.050E-02 ETOT 13 -127.41195182419 2.038E-03 1.892E-02 1.842E-02 ETOT 14 -127.41027188317 1.680E-03 1.914E-02 2.794E-02 ETOT 15 -127.40979688832 4.750E-04 7.048E-03 9.433E-02 ETOT 16 -127.41003586339 -2.390E-04 6.348E-03 8.050E-02 ETOT 17 -127.41024332355 -2.075E-04 5.457E-03 9.500E-02 ETOT 18 -127.41065032606 -4.070E-04 4.092E-03 1.121E-01 ETOT 19 -127.41133775461 -6.874E-04 5.626E-03 8.105E-02 ETOT 20 -127.41129645419 4.130E-05 3.617E-03 1.191E-01 ETOT 21 -127.41189621953 -5.998E-04 4.590E-03 5.959E-02 ETOT 22 -127.41242570056 -5.295E-04 2.660E-03 3.554E-02 ETOT 23 -127.41294474021 -5.190E-04 3.193E-03 2.213E-02 ETOT 24 -127.41307379198 -1.291E-04 1.715E-03 2.581E-02 ETOT 25 -127.41314422058 -7.043E-05 1.982E-03 1.917E-02 ETOT 26 -127.41262576348 5.185E-04 1.017E-03 9.270E-03 ETOT 27 -127.41267499044 -4.923E-05 1.153E-03 1.688E-03 ETOT 28 -127.41258794863 8.704E-05 5.730E-04 3.484E-04 ETOT 29 -127.41264916866 -6.122E-05 6.448E-04 1.151E-04 ETOT 30 -127.41281065028 -1.615E-04 3.148E-04 3.675E-05 ETOT 31 -127.41234901134 4.616E-04 3.511E-04 2.690E-04 ETOT 32 -127.41321982722 -8.708E-04 1.692E-04 5.875E-05 ETOT 33 -127.41327139672 -5.157E-05 1.888E-04 1.168E-04 ETOT 34 -127.41335482695 -8.343E-05 9.011E-05 1.292E-04 ETOT 35 -127.41331579986 3.903E-05 1.012E-04 1.542E-04 ETOT 36 -127.41318824029 1.276E-04 4.815E-05 1.460E-04 ETOT 37 -127.41320663896 -1.840E-05 5.398E-05 1.446E-04 ETOT 38 -127.41321444362 -7.805E-06 2.543E-05 1.512E-04 ETOT 39 -127.41321335868 1.085E-06 2.851E-05 1.584E-04 ETOT 40 -127.41323536869 -2.201E-05 1.343E-05 1.883E-04 ETOT 41 -127.41320237726 3.299E-05 1.503E-05 2.290E-04 ETOT 42 -127.41323850518 -3.613E-05 7.087E-06 1.622E-04 ETOT 43 -127.41319089226 4.761E-05 7.936E-06 1.847E-05 ETOT 44 -127.41320302733 -1.214E-05 3.738E-06 6.199E-06 ETOT 45 -127.41320240480 6.225E-07 4.196E-06 2.368E-07 ETOT 46 -127.41320569631 -3.292E-06 1.971E-06 1.987E-07 ETOT 47 -127.41320599849 -3.022E-07 2.218E-06 5.341E-08 ETOT 48 -127.41321007059 -4.072E-06 1.039E-06 4.562E-08 ETOT 49 -127.41320701808 3.053E-06 1.172E-06 2.182E-08 ETOT 50 -127.41320793367 -9.156E-07 5.478E-07 2.736E-08 ETOT 51 -127.41320706154 8.721E-07 6.191E-07 3.559E-08 ETOT 52 -127.41320753687 -4.753E-07 2.890E-07 2.916E-08 ETOT 53 -127.41321135837 -3.821E-06 3.276E-07 2.963E-08 ETOT 54 -127.41321360267 -2.244E-06 1.525E-07 8.972E-08 ETOT 55 -127.41321563280 -2.030E-06 1.730E-07 1.177E-07 ETOT 56 -127.41321493012 7.027E-07 8.031E-08 1.160E-07 ETOT 57 -127.41321795113 -3.021E-06 9.136E-08 1.466E-07 ETOT 58 -127.41321699796 9.532E-07 4.238E-08 1.513E-07 ETOT 59 -127.41321701307 -1.511E-08 4.836E-08 1.557E-07 ETOT 60 -127.41321640238 6.107E-07 2.235E-08 7.262E-08 ETOT 61 -127.41321537970 1.023E-06 2.552E-08 5.130E-08 ETOT 62 -127.41321621988 -8.402E-07 1.178E-08 4.982E-08 ETOT 63 -127.41321570252 5.174E-07 1.349E-08 4.545E-09 ETOT 64 -127.41321533410 3.684E-07 6.214E-09 3.023E-09 ETOT 65 -127.41321510276 2.313E-07 7.156E-09 5.786E-10 ETOT 66 -127.41321516463 -6.187E-08 3.278E-09 5.492E-11 ETOT 67 -127.41321510170 6.293E-08 3.780E-09 6.083E-11 ETOT 68 -127.41321508605 1.565E-08 1.728E-09 1.729E-10 ETOT 69 -127.41321517559 -8.954E-08 1.995E-09 1.448E-10 ETOT 70 -127.41321519489 -1.930E-08 9.106E-10 1.753E-10 ETOT 71 -127.41321511342 8.147E-08 1.053E-09 2.337E-10 ETOT 72 -127.41321500380 1.096E-07 4.799E-10 2.146E-10 ETOT 73 -127.41321487079 1.330E-07 5.555E-10 4.927E-10 ETOT 74 -127.41321486992 8.721E-10 2.529E-10 5.084E-10 ETOT 75 -127.41321485746 1.245E-08 2.932E-10 6.052E-10 ETOT 76 -127.41321491303 -5.557E-08 1.333E-10 2.736E-10 ETOT 77 -127.41321478688 1.262E-07 1.548E-10 3.143E-10 ETOT 78 -127.41321480898 -2.210E-08 7.033E-11 2.650E-10 ETOT 79 -127.41321479482 1.416E-08 8.159E-11 1.735E-10 ETOT 80 -127.41321479204 2.787E-09 3.703E-11 1.683E-10 ETOT 81 -127.41321491982 -1.278E-07 4.310E-11 9.071E-11 ETOT 82 -127.41321481934 1.005E-07 1.951E-11 9.111E-12 ETOT 83 -127.41321485567 -3.633E-08 2.280E-11 3.809E-12 ETOT 84 -127.41321494624 -9.057E-08 1.030E-11 1.070E-11 ETOT 85 -127.41321492793 1.831E-08 1.204E-11 1.756E-12 ETOT 86 -127.41321494796 -2.003E-08 5.428E-12 1.044E-12 ETOT 87 -127.41321493751 1.045E-08 6.349E-12 2.384E-13 ETOT 88 -127.41321494437 -6.861E-09 2.859E-12 3.787E-13 ETOT 89 -127.41321493402 1.035E-08 3.348E-12 3.720E-13 ETOT 90 -127.41321490853 2.549E-08 1.507E-12 1.333E-12 ETOT 91 -127.41321490945 -9.169E-10 1.767E-12 1.732E-12 ETOT 92 -127.41321491412 -4.675E-09 7.946E-13 1.933E-12 ETOT 93 -127.41321491908 -4.957E-09 9.320E-13 2.027E-12 ETOT 94 -127.41321491850 5.787E-10 4.188E-13 2.470E-12 ETOT 95 -127.41321491809 4.062E-10 4.918E-13 2.915E-12 ETOT 96 -127.41321491898 -8.918E-10 2.206E-13 2.467E-12 ETOT 97 -127.41321491988 -8.930E-10 2.594E-13 1.355E-12 ETOT 98 -127.41321492493 -5.054E-09 1.161E-13 1.299E-13 ETOT 99 -127.41321492337 1.565E-09 1.367E-13 2.529E-14 ETOT 100 -127.41321492426 -8.928E-10 6.094E-14 1.198E-14 ETOT 101 -127.41321492420 6.349E-11 7.213E-14 1.352E-15 ETOT 102 -127.41321492427 -7.660E-11 3.201E-14 1.904E-15 ETOT 103 -127.41321492313 1.143E-09 3.804E-14 4.326E-15 ETOT 104 -127.41321492316 -3.043E-11 1.694E-14 8.459E-15 ETOT 105 -127.41321492387 -7.143E-10 2.009E-14 6.990E-15 ETOT 106 -127.41321491937 4.503E-09 8.976E-15 2.647E-14 ETOT 107 -127.41321491955 -1.839E-10 1.060E-14 2.467E-14 ETOT 108 -127.41321491755 2.008E-09 4.765E-15 3.352E-14 ETOT 109 -127.41321491652 1.025E-09 5.689E-15 3.576E-14 ETOT 110 -127.41321491565 8.702E-10 2.546E-15 3.109E-14 ETOT 111 -127.41321491577 -1.214E-10 2.982E-15 2.754E-14 ETOT 112 -127.41321491594 -1.720E-10 1.337E-15 2.219E-14 ETOT 113 -127.41321491595 -4.860E-12 1.571E-15 2.327E-14 ETOT 114 -127.41321491628 -3.360E-10 7.053E-16 2.866E-14 ETOT 115 -127.41321491627 1.407E-11 8.282E-16 1.647E-14 ETOT 116 -127.41321491637 -1.012E-10 3.720E-16 1.389E-14 ETOT 117 -127.41321491669 -3.168E-10 4.370E-16 9.715E-16 ETOT 118 -127.41321491723 -5.430E-10 1.963E-16 2.830E-16 ETOT 119 -127.41321491691 3.178E-10 2.307E-16 6.638E-17 ETOT 120 -127.41321491695 -4.094E-11 1.036E-16 8.070E-17 ETOT 121 -127.41321491679 1.628E-10 1.218E-16 6.752E-17 ETOT 122 -127.41321491681 -1.961E-11 5.471E-17 8.602E-17 ETOT 123 -127.41321491672 9.575E-11 6.437E-17 1.260E-16 ETOT 124 -127.41321491651 2.084E-10 2.878E-17 1.772E-16 ETOT 125 -127.41321491612 3.887E-10 3.400E-17 3.047E-16 ETOT 126 -127.41321491611 1.098E-11 1.511E-17 3.111E-16 ETOT 127 -127.41321491607 3.645E-11 1.798E-17 3.049E-16 ETOT 128 -127.41321491611 -4.037E-11 8.041E-18 3.294E-16 ETOT 129 -127.41321491575 3.597E-10 9.506E-18 5.258E-16 ETOT 130 -127.41321491579 -4.277E-11 4.247E-18 5.828E-16 ETOT 131 -127.41321491578 1.269E-11 4.902E-18 4.278E-16 ETOT 132 -127.41321491579 -3.567E-12 2.219E-18 1.868E-16 ETOT 133 -127.41321491580 -1.567E-11 2.595E-18 5.456E-17 ETOT 134 -127.41321491581 -8.299E-12 1.172E-18 1.441E-17 ETOT 135 -127.41321491576 5.312E-11 1.365E-18 4.924E-18 ETOT 136 -127.41321491575 9.138E-12 6.181E-19 2.823E-18 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.30892678E-01 sigma(3 2)= -9.53995430E-05 sigma(2 2)= -1.97049885E-01 sigma(3 1)= 6.76887464E-03 sigma(3 3)= -1.92196578E-01 sigma(2 1)= -2.30286467E-03 scprqt: WARNING - nstep= 200 was not enough SCF cycles to converge; potential residual= 2.823E-18 exceeds tolvrs= 1.000E-18 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.96251755 2 2.00000 1.81422904 3 2.00000 2.47534894 4 2.00000 2.56982058 5 2.00000 1.84132202 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -8.40480221979385E-02 -2.12616476923617E-01 2.15300533413475E-01 3.39518757350385E+00 3.36549688460606E+00 2.30880482616170E+00 -2.40160122245327E-01 3.41031176379744E+00 3.30389304101376E+00 2.12007836377008E+00 -5.16525103447250E-01 3.28389878796829E+00 2.52021370971683E+00 2.21636907506117E+00 -8.32908805657936E-01 Reduced coordinates (xred) -1.30054134505331E-02 -3.19752910722807E-02 2.92740203240925E-02 6.31032549872927E-01 6.04344569519807E-01 4.51824390793142E-01 8.53873887566375E-02 5.55338727953526E-01 5.38781344950067E-01 3.79862140247352E-01 -6.00092877184656E-03 5.37294488273065E-01 4.16723334573604E-01 3.78292922370795E-01 -5.85254994415587E-02 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.74628E+00 3.73347E+00 (free atoms) 5.75495907576001E+00 2.43348068618846E+00 8.74628117901449E+00 -1.93057203121072E+00 -3.32760378715914E-01 -7.04724769892085E+00 -1.24164947119852E+00 -2.83392495785067E+00 -2.11589351123147E+00 -2.65147073059491E+00 1.83973891478918E+00 -2.46188025121720E+00 6.87331572441426E-02 -1.10653426441107E+00 2.87874028235503E+00 Reduced forces (fred) -2.98343321905941E+01 -8.64822052250835E+00 -5.28292718738810E+01 7.34209747469046E+00 -1.80655850828681E+00 4.51590472655776E+01 4.57269757211676E+00 1.70461560692478E+01 1.20646668776635E+01 1.70721353770615E+01 -1.50145888756388E+01 1.50401752661666E+01 8.47401766725375E-01 8.42321183718615E+00 -1.94346175355266E+01 Total energy (etotal) [Ha]= -1.27413214915747E+02 Difference of energy with previous step (new-old): Absolute (Ha)=-7.31749E+00 Relative =-5.91291E-02 --- Iteration: ( 7/60) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -46.141707237914 -4.614E+01 8.389E+00 3.670E+04 ETOT 2 -45.931953421087 2.098E-01 8.837E-01 2.147E+03 ETOT 3 -45.594641295801 3.373E-01 1.874E-01 2.074E+02 ETOT 4 -45.487511576418 1.071E-01 2.830E-01 4.989E+01 ETOT 5 -45.341748304582 1.458E-01 1.356E-01 2.687E+01 ETOT 6 -45.325329390241 1.642E-02 5.048E-02 6.159E+00 ETOT 7 -45.288979021157 3.635E-02 3.928E-02 6.539E-01 ETOT 8 -45.257793898429 3.119E-02 3.131E-02 3.430E-01 ETOT 9 -45.227453673984 3.034E-02 2.252E-02 1.269E-01 ETOT 10 -45.220789384236 6.664E-03 1.075E-02 1.409E-02 ETOT 11 -45.201235260284 1.955E-02 1.267E-02 4.851E-02 ETOT 12 -45.195972118946 5.263E-03 4.486E-03 1.180E-02 ETOT 13 -45.186611024744 9.361E-03 6.769E-03 4.424E-03 ETOT 14 -45.187171126109 -5.601E-04 2.087E-03 7.131E-03 ETOT 15 -45.182246708694 4.924E-03 3.268E-03 1.359E-02 ETOT 16 -45.181991927983 2.548E-04 9.171E-04 2.703E-02 ETOT 17 -45.179118555565 2.873E-03 1.403E-03 3.129E-02 ETOT 18 -45.181921341495 -2.803E-03 3.696E-04 4.136E-02 ETOT 19 -45.182197596552 -2.763E-04 5.617E-04 4.507E-02 ETOT 20 -45.181390909183 8.067E-04 1.430E-04 1.572E-01 ETOT 21 -45.190122804762 -8.732E-03 2.176E-04 8.078E-02 ETOT 22 -45.185775622839 4.347E-03 5.425E-05 6.992E-02 ETOT 23 -45.181933845008 3.842E-03 8.270E-05 5.424E-02 ETOT 24 -45.181498627639 4.352E-04 2.044E-05 5.909E-02 ETOT 25 -45.181151914902 3.467E-04 3.150E-05 5.989E-02 ETOT 26 -45.181236020023 -8.411E-05 7.696E-06 6.681E-02 ETOT 27 -45.181985328626 -7.493E-04 1.171E-05 6.601E-02 ETOT 28 -45.183078309856 -1.093E-03 7.514E-06 1.262E-01 ETOT 29 -45.181888432236 1.190E-03 4.302E-06 6.384E-02 ETOT 30 -45.182242541690 -3.541E-04 3.797E-06 5.927E-02 ETOT 31 -45.181351200001 8.913E-04 1.697E-06 7.277E-02 ETOT 32 -45.181873532160 -5.223E-04 2.087E-06 1.573E-02 ETOT 33 -45.181702685267 1.708E-04 6.542E-07 4.215E-03 ETOT 34 -45.181796076968 -9.339E-05 1.172E-06 6.699E-04 ETOT 35 -45.181726435318 6.964E-05 2.968E-07 3.667E-04 ETOT 36 -45.181676899113 4.954E-05 6.637E-07 2.129E-05 ETOT 37 -45.181720884448 -4.399E-05 1.760E-07 6.119E-06 ETOT 38 -45.181593190186 1.277E-04 3.785E-07 2.293E-05 ETOT 39 -45.181404554501 1.886E-04 9.363E-08 6.841E-05 ETOT 40 -45.181393452932 1.110E-05 2.107E-07 1.064E-04 ETOT 41 -45.181618556884 -2.251E-04 5.046E-08 1.922E-04 ETOT 42 -45.181568260762 5.030E-05 1.155E-07 2.624E-04 ETOT 43 -45.181525149629 4.311E-05 2.682E-08 3.436E-04 ETOT 44 -45.181538202111 -1.305E-05 6.509E-08 4.196E-04 ETOT 45 -45.181482848093 5.535E-05 1.353E-08 4.156E-04 ETOT 46 -45.181481173784 1.674E-06 4.067E-08 4.799E-04 ETOT 47 -45.181432070726 4.910E-05 8.057E-09 7.184E-04 ETOT 48 -45.181432439128 -3.684E-07 2.238E-08 1.052E-03 ETOT 49 -45.181367908995 6.453E-05 4.478E-09 9.969E-04 ETOT 50 -45.181382257081 -1.435E-05 1.215E-08 1.155E-03 ETOT 51 -45.181366323752 1.593E-05 2.441E-09 9.772E-04 ETOT 52 -45.181370319596 -3.996E-06 6.574E-09 4.870E-04 ETOT 53 -45.181368317515 2.002E-06 1.323E-09 2.147E-04 ETOT 54 -45.181358122516 1.019E-05 3.582E-09 8.353E-06 ETOT 55 -45.181346354438 1.177E-05 7.168E-10 1.031E-07 ETOT 56 -45.181347015724 -6.613E-07 1.953E-09 4.288E-07 ETOT 57 -45.181332468863 1.455E-05 4.006E-10 4.224E-07 ETOT 58 -45.181331892841 5.760E-07 1.064E-09 1.962E-07 ETOT 59 -45.181314932223 1.696E-05 2.149E-10 4.641E-08 ETOT 60 -45.181315727602 -7.954E-07 5.568E-10 1.515E-07 ETOT 61 -45.181294109254 2.162E-05 1.114E-10 2.384E-07 ETOT 62 -45.181299010010 -4.901E-06 2.975E-10 6.795E-07 ETOT 63 -45.181286539328 1.247E-05 5.715E-11 1.798E-06 ETOT 64 -45.181299621062 -1.308E-05 1.526E-10 4.282E-06 ETOT 65 -45.181293792003 5.829E-06 2.815E-11 5.277E-06 ETOT 66 -45.181297722965 -3.931E-06 6.855E-11 4.455E-06 ETOT 67 -45.181289265414 8.458E-06 1.403E-11 3.925E-06 ETOT 68 -45.181290435672 -1.170E-06 3.604E-11 4.120E-06 ETOT 69 -45.181287075550 3.360E-06 7.496E-12 2.609E-06 ETOT 70 -45.181286793594 2.820E-07 2.007E-11 3.640E-06 ETOT 71 -45.181284004093 2.790E-06 4.133E-12 1.411E-06 ETOT 72 -45.181284446786 -4.427E-07 1.074E-11 6.533E-07 ETOT 73 -45.181283749223 6.976E-07 5.203E-12 1.544E-08 ETOT 74 -45.181283056323 6.929E-07 5.977E-12 1.225E-07 ETOT 75 -45.181280340323 2.716E-06 1.232E-12 8.601E-08 ETOT 76 -45.181279185890 1.154E-06 2.972E-12 5.407E-09 ETOT 77 -45.181278994773 1.911E-07 1.304E-12 8.256E-09 ETOT 78 -45.181278124835 8.699E-07 1.638E-12 5.005E-09 ETOT 79 -45.181274080653 4.044E-06 5.049E-13 1.073E-09 ETOT 80 -45.181274287808 -2.072E-07 5.434E-13 2.142E-09 ETOT 81 -45.181270668592 3.619E-06 1.875E-13 3.619E-09 ETOT 82 -45.181277696720 -7.028E-06 1.571E-12 1.754E-08 ETOT 83 -45.181275949492 1.747E-06 1.371E-13 3.173E-08 ETOT 84 -45.181276779426 -8.299E-07 2.081E-12 3.402E-08 ETOT 85 -45.181275482812 1.297E-06 2.418E-13 4.515E-08 ETOT 86 -45.181274635304 8.475E-07 5.154E-13 5.913E-08 ETOT 87 -45.181273901669 7.336E-07 1.190E-13 7.373E-08 ETOT 88 -45.181273830011 7.166E-08 8.816E-14 5.876E-08 ETOT 89 -45.181273496373 3.336E-07 4.479E-14 6.249E-08 ETOT 90 -45.181273566426 -7.005E-08 2.390E-14 8.709E-08 ETOT 91 -45.181273079065 4.874E-07 2.749E-14 1.019E-07 ETOT 92 -45.181273081458 -2.392E-09 1.644E-14 5.700E-08 ETOT 93 -45.181272629126 4.523E-07 1.558E-14 3.392E-08 ETOT 94 -45.181272767061 -1.379E-07 9.468E-15 1.847E-08 ETOT 95 -45.181272308298 4.588E-07 1.955E-14 2.293E-10 ETOT 96 -45.181272323832 -1.553E-08 5.589E-15 2.657E-10 ETOT 97 -45.181271945048 3.788E-07 1.111E-14 5.520E-11 ETOT 98 -45.181272064279 -1.192E-07 7.543E-15 3.795E-11 ETOT 99 -45.181271825442 2.388E-07 3.618E-15 5.383E-11 ETOT 100 -45.181271859849 -3.441E-08 2.564E-15 6.163E-12 ETOT 101 -45.181271586028 2.738E-07 5.463E-15 8.090E-11 ETOT 102 -45.181271567859 1.817E-08 6.180E-15 2.474E-10 ETOT 103 -45.181271614873 -4.701E-08 1.555E-15 2.816E-10 ETOT 104 -45.181271662129 -4.726E-08 2.473E-15 4.653E-10 ETOT 105 -45.181271616161 4.597E-08 8.376E-16 6.592E-10 ETOT 106 -45.181271610095 6.067E-09 5.056E-16 6.861E-10 ETOT 107 -45.181271503661 1.064E-07 1.868E-16 5.763E-10 ETOT 108 -45.181271503278 3.825E-10 1.067E-16 6.044E-10 ETOT 109 -45.181271457267 4.601E-08 8.893E-17 4.944E-10 ETOT 110 -45.181271460325 -3.058E-09 6.555E-17 1.086E-09 ETOT 111 -45.181271385655 7.467E-08 6.613E-17 1.103E-09 ETOT 112 -45.181271398197 -1.254E-08 9.571E-17 9.977E-11 ETOT 113 -45.181271323587 7.461E-08 3.011E-16 1.275E-09 ETOT 114 -45.181271313465 1.012E-08 8.091E-17 1.070E-09 ETOT 115 -45.181271278185 3.528E-08 1.287E-16 7.280E-10 ETOT 116 -45.181271287379 -9.194E-09 1.099E-16 9.611E-12 ETOT 117 -45.181271225737 6.164E-08 2.010E-16 9.781E-12 ETOT 118 -45.181271230771 -5.035E-09 2.489E-16 7.854E-13 ETOT 119 -45.181271186463 4.431E-08 3.074E-17 2.811E-13 ETOT 120 -45.181271183885 2.578E-09 3.901E-17 1.201E-13 ETOT 121 -45.181271197112 -1.323E-08 1.558E-17 8.182E-13 ETOT 122 -45.181271205878 -8.765E-09 1.956E-17 1.713E-12 ETOT 123 -45.181271191811 1.407E-08 2.422E-17 5.098E-12 ETOT 124 -45.181271189402 2.409E-09 7.625E-17 9.421E-12 ETOT 125 -45.181271178141 1.126E-08 6.320E-17 1.268E-11 ETOT 126 -45.181271182086 -3.945E-09 1.297E-16 1.564E-11 ETOT 127 -45.181271171281 1.081E-08 2.300E-17 2.080E-11 ETOT 128 -45.181271168207 3.074E-09 8.132E-18 1.983E-11 ETOT 129 -45.181271156206 1.200E-08 2.487E-18 2.209E-11 ETOT 130 -45.181271154439 1.767E-09 2.349E-18 2.061E-11 ETOT 131 -45.181271147024 7.414E-09 3.459E-18 2.007E-11 ETOT 132 -45.181271148294 -1.270E-09 2.024E-18 4.045E-11 ETOT 133 -45.181271140719 7.575E-09 5.481E-18 2.060E-11 ETOT 134 -45.181271142862 -2.143E-09 7.294E-19 1.306E-11 ETOT 135 -45.181271133373 9.489E-09 6.742E-18 8.268E-14 ETOT 136 -45.181271134643 -1.270E-09 1.154E-18 5.894E-14 ETOT 137 -45.181271127797 6.845E-09 9.395E-19 7.479E-15 ETOT 138 -45.181271131994 -4.197E-09 2.420E-19 2.706E-14 ETOT 139 -45.181271128820 3.175E-09 2.493E-19 1.844E-14 ETOT 140 -45.181271129263 -4.432E-10 1.357E-19 1.780E-14 ETOT 141 -45.181271126867 2.396E-09 3.801E-19 1.586E-15 ETOT 142 -45.181271127406 -5.394E-10 2.304E-18 2.761E-15 ETOT 143 -45.181271125453 1.953E-09 3.799E-18 9.014E-15 ETOT 144 -45.181271125530 -7.694E-11 1.319E-19 5.334E-14 ETOT 145 -45.181271123345 2.185E-09 1.316E-18 1.387E-13 ETOT 146 -45.181271123520 -1.749E-10 1.801E-19 2.178E-13 ETOT 147 -45.181271121527 1.992E-09 3.549E-19 3.469E-13 ETOT 148 -45.181271121397 1.307E-10 1.059E-19 4.418E-13 ETOT 149 -45.181271119778 1.618E-09 2.366E-19 1.419E-13 ETOT 150 -45.181271119891 -1.126E-10 4.238E-20 1.451E-13 ETOT 151 -45.181271118331 1.560E-09 5.305E-20 2.646E-13 ETOT 152 -45.181271118213 1.177E-10 1.401E-20 3.569E-13 ETOT 153 -45.181271117273 9.400E-10 3.422E-20 3.720E-13 ETOT 154 -45.181271117326 -5.264E-11 3.955E-20 3.234E-13 ETOT 155 -45.181271116559 7.667E-10 1.932E-20 1.692E-13 ETOT 156 -45.181271116654 -9.485E-11 2.446E-20 1.959E-14 ETOT 157 -45.181271116331 3.223E-10 6.610E-21 9.986E-15 ETOT 158 -45.181271116473 -1.413E-10 5.021E-21 8.802E-17 ETOT 159 -45.181271116064 4.089E-10 4.986E-21 1.516E-16 ETOT 160 -45.181271116052 1.202E-11 3.068E-21 1.061E-16 ETOT 161 -45.181271115621 4.313E-10 3.598E-21 2.097E-16 ETOT 162 -45.181271115709 -8.826E-11 9.096E-21 3.245E-16 ETOT 163 -45.181271115433 2.760E-10 2.896E-20 5.444E-16 ETOT 164 -45.181271115380 5.307E-11 6.878E-21 2.317E-15 ETOT 165 -45.181271115085 2.944E-10 7.940E-21 2.183E-15 ETOT 166 -45.181271115050 3.577E-11 2.730E-21 3.011E-15 ETOT 167 -45.181271114737 3.125E-10 3.402E-21 4.003E-15 ETOT 168 -45.181271114728 9.017E-12 1.875E-21 5.160E-15 ETOT 169 -45.181271114612 1.160E-10 1.237E-20 5.598E-15 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.86607157E-01 sigma(3 2)= 1.45942358E-01 sigma(2 2)= -4.35920315E-01 sigma(3 1)= 2.72814916E-02 sigma(3 3)= -1.05839578E-01 sigma(2 1)= -3.66894137E-02 scprqt: WARNING - nstep= 200 was not enough SCF cycles to converge; potential residual= 5.598E-15 exceeds tolvrs= 1.000E-18 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.78712243 2 2.00000 2.78594484 3 2.00000 2.29628148 4 2.00000 1.68150547 5 2.00000 0.72859794 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.80011162314371E+00 6.94220785579078E-01 -8.34501996929487E-01 3.51674343329296E+00 6.04165589236449E+00 -6.33040897820813E-01 1.49879285633344E+00 9.53105549930208E-01 5.76654285799898E+00 -3.55246282289889E+00 1.58537923559717E+00 5.16543700000356E+00 1.44808641267602E+00 -1.01132532037711E+00 -1.18544858035267E+00 Reduced coordinates (xred) 7.42996856792436E-01 1.85710507457292E-01 -3.32741809088724E-02 6.45057857957570E-01 9.87247685996615E-01 3.06914633166738E-02 3.55583534284431E-01 2.35055597916674E-01 9.22580401126212E-01 -4.28415218848062E-01 2.33687776148170E-01 7.44900944834250E-01 1.84776969813580E-01 -1.41701567518746E-01 -1.66249883469418E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.66219E+01 2.15137E+01 (free atoms) 3.73131238670684E+01 3.63161322543412E+01 -1.80527682197169E+00 -8.45561156071180E+00 -4.66219415533769E+01 2.66773622405225E+01 -1.35959398278935E+01 8.77701845491587E+00 5.85305321211331E+00 -6.27926192573022E+00 8.88092277965636E+00 -2.65473324903785E+01 -8.98231055273291E+00 -7.35213193553654E+00 -4.17780614028567E+00 Reduced forces (fred) -2.21330288835174E+02 -2.13343671979840E+02 5.28100164810379E+01 4.12502741122785E+01 3.11809285652984E+02 -2.00186073063001E+02 1.00630889719865E+02 -6.58631478682136E+01 -4.55689232943308E+01 2.85356753608574E+01 -7.30756043551274E+01 1.74579039484312E+02 5.09134496421727E+01 4.04731385501966E+01 1.83659403919823E+01 Total energy (etotal) [Ha]= -4.51812711146121E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 8.22319E+01 Relative = 9.52892E-01 --- Iteration: ( 8/60) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -54.914107987966 -5.491E+01 3.643E+00 1.368E+04 ETOT 2 -53.142820893141 1.771E+00 5.455E-01 2.182E+03 ETOT 3 -52.320037552718 8.228E-01 3.526E-01 4.348E+02 ETOT 4 -52.358874964282 -3.884E-02 4.582E-01 4.939E+01 ETOT 5 -52.337832523213 2.104E-02 6.387E-02 3.249E+00 ETOT 6 -52.352065561585 -1.423E-02 1.075E-01 9.520E-01 ETOT 7 -52.351863414900 2.021E-04 2.027E-02 2.373E-01 ETOT 8 -52.355232288976 -3.369E-03 8.770E-02 5.869E-02 ETOT 9 -52.355788253918 -5.560E-04 3.571E-02 3.501E-02 ETOT 10 -52.356345049450 -5.568E-04 1.946E-02 5.406E-03 ETOT 11 -52.357349408760 -1.004E-03 2.575E-03 9.242E-03 ETOT 12 -52.357774322922 -4.249E-04 1.053E-03 6.216E-03 ETOT 13 -52.358240003851 -4.657E-04 2.606E-04 2.690E-02 ETOT 14 -52.358360799488 -1.208E-04 2.532E-04 1.164E-02 ETOT 15 -52.358428802464 -6.800E-05 1.029E-04 1.156E-02 ETOT 16 -52.358419436584 9.366E-06 9.725E-05 1.069E-02 ETOT 17 -52.358512912595 -9.348E-05 6.625E-05 1.377E-02 ETOT 18 -52.358476537478 3.638E-05 6.326E-05 1.109E-02 ETOT 19 -52.358496553933 -2.002E-05 4.393E-05 1.183E-02 ETOT 20 -52.358464537940 3.202E-05 4.294E-05 1.553E-02 ETOT 21 -52.358357133934 1.074E-04 3.047E-05 1.537E-02 ETOT 22 -52.358354108362 3.026E-06 2.968E-05 2.174E-02 ETOT 23 -52.358349081280 5.027E-06 2.325E-05 8.828E-03 ETOT 24 -52.358343501908 5.579E-06 2.328E-05 2.038E-03 ETOT 25 -52.358360617709 -1.712E-05 1.844E-05 1.020E-04 ETOT 26 -52.358353257614 7.360E-06 1.725E-05 3.758E-05 ETOT 27 -52.358362809979 -9.552E-06 1.381E-05 3.983E-05 ETOT 28 -52.358386599849 -2.379E-05 1.289E-05 7.743E-06 ETOT 29 -52.358402732829 -1.613E-05 1.029E-05 1.016E-06 ETOT 30 -52.358402452775 2.801E-07 9.639E-06 5.414E-07 ETOT 31 -52.358403717688 -1.265E-06 7.718E-06 1.241E-06 ETOT 32 -52.358405756825 -2.039E-06 7.246E-06 1.928E-06 ETOT 33 -52.358404499476 1.257E-06 5.801E-06 3.854E-06 ETOT 34 -52.358409267658 -4.768E-06 5.450E-06 5.990E-06 ETOT 35 -52.358425959051 -1.669E-05 4.366E-06 8.830E-06 ETOT 36 -52.358420268749 5.690E-06 4.104E-06 9.403E-06 ETOT 37 -52.358419831836 4.369E-07 3.285E-06 1.112E-05 ETOT 38 -52.358419890089 -5.825E-08 3.093E-06 1.209E-05 ETOT 39 -52.358426453296 -6.563E-06 2.474E-06 1.233E-05 ETOT 40 -52.358426291469 1.618E-07 2.332E-06 1.295E-05 ETOT 41 -52.358428126698 -1.835E-06 1.867E-06 1.050E-05 ETOT 42 -52.358428633409 -5.067E-07 1.764E-06 9.269E-06 ETOT 43 -52.358427667783 9.656E-07 1.420E-06 4.557E-06 ETOT 44 -52.358427204176 4.636E-07 1.337E-06 3.471E-06 ETOT 45 -52.358426935821 2.684E-07 1.081E-06 9.458E-07 ETOT 46 -52.358426095828 8.400E-07 1.019E-06 1.230E-07 ETOT 47 -52.358426164345 -6.852E-08 8.167E-07 1.720E-08 ETOT 48 -52.358426308834 -1.445E-07 7.709E-07 1.405E-09 ETOT 49 -52.358426440622 -1.318E-07 6.159E-07 3.141E-09 ETOT 50 -52.358426344946 9.568E-08 5.827E-07 1.117E-09 ETOT 51 -52.358426823399 -4.785E-07 4.644E-07 2.532E-09 ETOT 52 -52.358427063031 -2.396E-07 4.405E-07 1.283E-09 ETOT 53 -52.358427417909 -3.549E-07 3.503E-07 1.146E-09 ETOT 54 -52.358427743031 -3.251E-07 3.331E-07 3.394E-10 ETOT 55 -52.358427778685 -3.565E-08 2.643E-07 2.519E-10 ETOT 56 -52.358427713586 6.510E-08 2.517E-07 5.190E-10 ETOT 57 -52.358427655625 5.796E-08 1.993E-07 2.092E-09 ETOT 58 -52.358427753682 -9.806E-08 1.903E-07 9.291E-10 ETOT 59 -52.358427394795 3.589E-07 1.505E-07 2.261E-10 ETOT 60 -52.358427231742 1.631E-07 1.438E-07 3.978E-10 ETOT 61 -52.358427219382 1.236E-08 1.134E-07 1.312E-09 ETOT 62 -52.358427207018 1.236E-08 1.087E-07 1.334E-09 ETOT 63 -52.358427217118 -1.010E-08 8.558E-08 1.603E-09 ETOT 64 -52.358427196084 2.103E-08 8.217E-08 1.651E-09 ETOT 65 -52.358427196477 -3.920E-10 6.459E-08 1.717E-09 ETOT 66 -52.358427196718 -2.418E-10 6.212E-08 1.671E-09 ETOT 67 -52.358427218639 -2.192E-08 4.876E-08 1.451E-09 ETOT 68 -52.358427218622 1.676E-11 4.699E-08 6.661E-10 ETOT 69 -52.358427206929 1.169E-08 3.684E-08 1.955E-10 ETOT 70 -52.358427210065 -3.136E-09 3.553E-08 1.118E-10 ETOT 71 -52.358427207833 2.231E-09 2.784E-08 3.845E-12 ETOT 72 -52.358427208865 -1.032E-09 2.686E-08 4.488E-13 ETOT 73 -52.358427207376 1.489E-09 2.102E-08 2.079E-12 ETOT 74 -52.358427207079 2.968E-10 2.031E-08 7.381E-13 ETOT 75 -52.358427207044 3.523E-11 1.587E-08 7.038E-13 ETOT 76 -52.358427205971 1.073E-09 1.535E-08 8.640E-14 ETOT 77 -52.358427208838 -2.867E-09 1.198E-08 1.093E-14 ETOT 78 -52.358427204494 4.344E-09 1.160E-08 1.003E-13 ETOT 79 -52.358427203359 1.135E-09 9.049E-09 3.211E-13 ETOT 80 -52.358427201315 2.044E-09 8.771E-09 3.895E-13 ETOT 81 -52.358427199079 2.236E-09 6.834E-09 7.710E-13 ETOT 82 -52.358427197930 1.150E-09 6.629E-09 9.764E-13 ETOT 83 -52.358427197895 3.490E-11 5.161E-09 1.481E-12 ETOT 84 -52.358427198012 -1.178E-10 5.011E-09 1.673E-12 ETOT 85 -52.358427197479 5.330E-10 3.898E-09 1.565E-12 ETOT 86 -52.358427197280 1.999E-10 3.787E-09 1.357E-12 ETOT 87 -52.358427197569 -2.894E-10 2.945E-09 4.757E-13 ETOT 88 -52.358427197644 -7.474E-11 2.863E-09 3.887E-13 ETOT 89 -52.358427197628 1.612E-11 2.225E-09 2.374E-13 ETOT 90 -52.358427197639 -1.174E-11 2.164E-09 1.572E-13 ETOT 91 -52.358427197567 7.229E-11 1.681E-09 5.613E-14 ETOT 92 -52.358427197538 2.932E-11 1.636E-09 6.304E-15 ETOT 93 -52.358427197649 -1.112E-10 1.270E-09 2.700E-15 ETOT 94 -52.358427197571 7.828E-11 1.236E-09 9.918E-17 ETOT 95 -52.358427197496 7.468E-11 9.593E-10 8.728E-17 ETOT 96 -52.358427197389 1.069E-10 9.344E-10 2.782E-16 ETOT 97 -52.358427197317 7.189E-11 7.248E-10 8.637E-16 ETOT 98 -52.358427197323 -5.834E-12 7.062E-10 1.274E-15 ETOT 99 -52.358427197338 -1.495E-11 5.477E-10 1.447E-15 ETOT 100 -52.358427197313 2.451E-11 5.337E-10 1.686E-15 ETOT 101 -52.358427197356 -4.299E-11 4.138E-10 2.541E-15 ETOT 102 -52.358427197369 -1.300E-11 4.034E-10 2.505E-15 ETOT 103 -52.358427197387 -1.783E-11 3.127E-10 2.412E-15 ETOT 104 -52.358427197390 -3.183E-12 3.049E-10 1.623E-15 ETOT 105 -52.358427197388 2.075E-12 2.363E-10 8.194E-16 ETOT 106 -52.358427197375 1.352E-11 2.304E-10 3.957E-16 ETOT 107 -52.358427197359 1.626E-11 1.786E-10 3.955E-16 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.66142436E-01 sigma(3 2)= -1.70089188E-01 sigma(2 2)= -5.41431103E-01 sigma(3 1)= -1.25333317E-01 sigma(3 3)= -3.08198208E-01 sigma(2 1)= -5.46031767E-02 scprqt: WARNING - nstep= 200 was not enough SCF cycles to converge; potential residual= 3.955E-16 exceeds tolvrs= 1.000E-18 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.29372744 2 2.00000 0.00000000 3 2.00000 2.85718102 4 2.00000 3.27363056 5 2.00000 -0.00025399 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 1.52654033373933E+03 3.31802985913058E+02 -3.41668707591896E+02 8.93340135497033E+00 7.32108016960581E+02 -8.43767475745411E+02 4.98762496368456E+02 -7.25476325248695E+02 7.52507409362939E+02 -1.69998706669359E+03 6.38404617011321E+02 5.17141319249688E+02 -3.26537893266696E+02 -9.68576258493158E+02 -7.59335568923380E+01 Reduced coordinates (xred) 2.36924159504400E+02 7.53375212908549E+01 -2.11194820118066E+01 -6.52816859715150E-01 1.03892801626005E+02 -1.21634404376140E+02 7.79624491930040E+01 -9.45605973315897E+01 1.16950122396569E+02 -2.42929014420122E+02 7.26438250592665E+01 5.51330292410194E+01 -6.98047774175763E+01 -1.55813550644535E+02 -2.78306165047314E+01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.97136E+01 3.82626E+01 (free atoms) -2.12290513300227E+01 -8.97135986381299E+01 -6.32797729096579E+01 1.26885941124880E+01 1.18557433019745E+00 5.31618223562373E+00 1.17647863556086E+01 8.08613295665568E+01 4.96949803192622E+01 -4.25481802082654E+00 7.56595630904481E+00 6.26389421030066E+00 1.03048888275262E+00 1.00738432330889E-01 2.00471614447137E+00 Reduced forces (fred) 2.79635527739331E+01 5.54269861832570E+02 3.70701988303818E+02 -7.91095979219173E+01 3.43521326502769E+00 -2.54513753422008E+01 1.81241359008066E+01 -5.07688223112311E+02 -2.90901777993617E+02 3.82879780177997E+01 -5.08441218204181E+01 -4.18591784062634E+01 -5.26606877062214E+00 8.27269835131185E-01 -1.24896565617366E+01 Total energy (etotal) [Ha]= -5.23584271973586E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-7.17716E+00 Relative =-1.47164E-01 --- Iteration: ( 9/60) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -108.83843516512 -1.088E+02 6.243E+00 1.134E+04 ETOT 2 -107.88712050762 9.513E-01 3.013E-01 1.047E+03 ETOT 3 -107.72231505373 1.648E-01 6.173E-01 1.729E+02 ETOT 4 -107.72341344562 -1.098E-03 3.509E-02 2.522E+01 ETOT 5 -107.70012166045 2.329E-02 3.717E-02 1.557E+00 ETOT 6 -107.69178493966 8.337E-03 1.256E-02 2.604E-01 ETOT 7 -107.67875847550 1.303E-02 1.785E-02 8.155E-02 ETOT 8 -107.67562411598 3.134E-03 1.593E-02 5.390E-02 ETOT 9 -107.67159683355 4.027E-03 8.944E-03 4.128E-03 ETOT 10 -107.67093993058 6.569E-04 1.249E-02 1.096E-02 ETOT 11 -107.66913229498 1.808E-03 3.038E-03 3.348E-03 ETOT 12 -107.67012847007 -9.962E-04 2.924E-03 6.069E-04 ETOT 13 -107.66916982118 9.586E-04 9.950E-04 3.992E-04 ETOT 14 -107.66981756360 -6.477E-04 5.358E-04 4.527E-04 ETOT 15 -107.66943205149 3.855E-04 3.908E-04 7.475E-04 ETOT 16 -107.67000213666 -5.701E-04 1.047E-04 1.516E-04 ETOT 17 -107.66967564180 3.265E-04 1.539E-04 1.423E-04 ETOT 18 -107.67006715971 -3.915E-04 4.065E-05 1.845E-04 ETOT 19 -107.66978250132 2.847E-04 6.085E-05 3.832E-04 ETOT 20 -107.66999433206 -2.118E-04 1.587E-05 9.177E-05 ETOT 21 -107.66984418662 1.501E-04 2.410E-05 9.116E-05 ETOT 22 -107.67005106797 -2.069E-04 6.223E-06 8.791E-05 ETOT 23 -107.66992484845 1.262E-04 9.663E-06 1.227E-05 ETOT 24 -107.67005236449 -1.275E-04 2.437E-06 5.786E-05 ETOT 25 -107.66997765773 7.471E-05 3.844E-06 2.971E-05 ETOT 26 -107.67006297808 -8.532E-05 9.595E-07 1.172E-05 ETOT 27 -107.66998974191 7.324E-05 1.467E-06 3.848E-06 ETOT 28 -107.67006746583 -7.772E-05 3.626E-07 8.976E-06 ETOT 29 -107.66999443870 7.303E-05 6.235E-07 1.047E-05 ETOT 30 -107.67004877572 -5.434E-05 1.507E-07 1.543E-05 ETOT 31 -107.67001955651 2.922E-05 2.463E-07 1.463E-05 ETOT 32 -107.67005118401 -3.163E-05 5.916E-08 1.571E-05 ETOT 33 -107.67002687911 2.430E-05 9.726E-08 1.273E-05 ETOT 34 -107.67006000985 -3.313E-05 2.321E-08 1.302E-05 ETOT 35 -107.67005545398 4.556E-06 3.847E-08 9.606E-06 ETOT 36 -107.67007137695 -1.592E-05 9.654E-09 4.372E-06 ETOT 37 -107.67005568209 1.569E-05 1.528E-08 3.672E-06 ETOT 38 -107.67007251866 -1.684E-05 4.047E-09 2.437E-06 ETOT 39 -107.67006142814 1.109E-05 6.035E-09 1.758E-06 ETOT 40 -107.67007333104 -1.190E-05 1.671E-09 9.152E-07 ETOT 41 -107.67006435432 8.977E-06 2.409E-09 1.843E-07 ETOT 42 -107.67007087102 -6.517E-06 7.198E-10 3.049E-08 ETOT 43 -107.67006260547 8.266E-06 1.002E-09 1.625E-08 ETOT 44 -107.67006878279 -6.177E-06 2.791E-10 9.535E-09 ETOT 45 -107.67006532779 3.455E-06 3.784E-10 5.213E-09 ETOT 46 -107.67006840290 -3.075E-06 1.337E-10 8.157E-09 ETOT 47 -107.67006516180 3.241E-06 1.474E-10 1.208E-08 ETOT 48 -107.67006777501 -2.613E-06 5.599E-11 2.541E-08 ETOT 49 -107.67006545562 2.319E-06 6.153E-11 3.499E-08 ETOT 50 -107.67006770566 -2.250E-06 2.339E-11 4.089E-08 ETOT 51 -107.67006628611 1.420E-06 2.439E-11 4.564E-08 ETOT 52 -107.67006692394 -6.378E-07 9.765E-12 5.183E-08 ETOT 53 -107.67006555259 1.371E-06 9.863E-12 4.428E-08 ETOT 54 -107.67006679265 -1.240E-06 4.089E-12 2.887E-08 ETOT 55 -107.67006610033 6.923E-07 4.100E-12 1.757E-08 ETOT 56 -107.67006684613 -7.458E-07 1.705E-12 1.383E-08 ETOT 57 -107.67006601061 8.355E-07 1.687E-12 8.931E-09 ETOT 58 -107.67006610832 -9.772E-08 7.267E-13 7.994E-09 ETOT 59 -107.67006559734 5.110E-07 7.505E-13 2.559E-10 ETOT 60 -107.67006597919 -3.819E-07 2.808E-13 4.125E-11 ETOT 61 -107.67006557828 4.009E-07 3.536E-13 1.197E-10 ETOT 62 -107.67006584333 -2.650E-07 1.180E-13 8.290E-12 ETOT 63 -107.67006551121 3.321E-07 1.583E-13 2.806E-11 ETOT 64 -107.67006566805 -1.568E-07 5.020E-14 3.541E-11 ETOT 65 -107.67006548057 1.875E-07 3.966E-14 3.978E-11 ETOT 66 -107.67006573285 -2.523E-07 1.252E-14 5.902E-11 ETOT 67 -107.67006557605 1.568E-07 1.611E-14 4.232E-11 ETOT 68 -107.67006567702 -1.010E-07 2.127E-15 6.614E-11 ETOT 69 -107.67006557150 1.055E-07 4.789E-15 7.106E-11 ETOT 70 -107.67006565685 -8.535E-08 9.037E-16 8.336E-11 ETOT 71 -107.67006555508 1.018E-07 1.404E-15 9.468E-11 ETOT 72 -107.67006561732 -6.224E-08 3.532E-16 1.190E-10 ETOT 73 -107.67006554370 7.362E-08 4.312E-16 1.623E-10 ETOT 74 -107.67006557187 -2.817E-08 1.441E-16 1.311E-10 ETOT 75 -107.67006550814 6.374E-08 1.562E-16 1.054E-10 ETOT 76 -107.67006553124 -2.310E-08 8.044E-16 7.653E-12 ETOT 77 -107.67006548805 4.318E-08 6.420E-17 8.758E-12 ETOT 78 -107.67006550840 -2.035E-08 1.325E-16 2.134E-13 ETOT 79 -107.67006549011 1.829E-08 4.786E-17 1.745E-13 ETOT 80 -107.67006551089 -2.078E-08 1.740E-17 8.891E-14 ETOT 81 -107.67006548161 2.928E-08 8.262E-17 6.022E-14 ETOT 82 -107.67006548452 -2.911E-09 2.106E-17 1.931E-13 ETOT 83 -107.67006548210 2.417E-09 1.892E-16 1.712E-13 ETOT 84 -107.67006549853 -1.643E-08 7.284E-17 3.362E-13 ETOT 85 -107.67006547864 1.989E-08 8.732E-17 2.268E-13 ETOT 86 -107.67006548206 -3.418E-09 3.689E-18 2.972E-13 ETOT 87 -107.67006547388 8.178E-09 2.922E-18 3.538E-13 ETOT 88 -107.67006547560 -1.720E-09 4.557E-18 7.735E-13 ETOT 89 -107.67006547252 3.081E-09 5.235E-18 3.830E-13 ETOT 90 -107.67006547612 -3.601E-09 9.142E-19 6.174E-13 ETOT 91 -107.67006547081 5.309E-09 2.079E-18 7.493E-13 ETOT 92 -107.67006547244 -1.622E-09 2.130E-18 2.565E-13 ETOT 93 -107.67006546951 2.926E-09 2.580E-19 1.529E-13 ETOT 94 -107.67006547032 -8.138E-10 6.151E-19 4.318E-14 ETOT 95 -107.67006546781 2.509E-09 1.715E-19 1.260E-14 ETOT 96 -107.67006547009 -2.273E-09 4.003E-18 2.986E-16 ETOT 97 -107.67006546892 1.171E-09 1.935E-18 1.031E-15 ETOT 98 -107.67006546944 -5.197E-10 7.125E-19 4.965E-16 ETOT 99 -107.67006546799 1.449E-09 1.055E-19 9.950E-16 ETOT 100 -107.67006546847 -4.854E-10 2.147E-19 1.031E-15 ETOT 101 -107.67006546728 1.192E-09 3.054E-19 2.575E-15 ETOT 102 -107.67006546758 -3.040E-10 2.893E-20 6.359E-15 ETOT 103 -107.67006546708 5.038E-10 7.671E-19 9.183E-15 ETOT 104 -107.67006546723 -1.528E-10 2.631E-19 4.906E-15 ETOT 105 -107.67006546664 5.937E-10 2.274E-19 2.204E-15 ETOT 106 -107.67006546662 1.661E-11 7.624E-20 2.979E-15 ETOT 107 -107.67006546631 3.090E-10 8.946E-20 1.266E-15 ETOT 108 -107.67006546650 -1.831E-10 3.166E-20 1.220E-15 ETOT 109 -107.67006546594 5.539E-10 3.597E-20 8.675E-16 ETOT 110 -107.67006546604 -9.317E-11 1.188E-20 7.133E-16 ETOT 111 -107.67006546574 2.917E-10 1.584E-20 6.685E-17 ETOT 112 -107.67006546583 -8.670E-11 6.308E-21 3.135E-17 ETOT 113 -107.67006546567 1.659E-10 7.319E-21 2.536E-18 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.71450031E-01 sigma(3 2)= 1.68421797E-02 sigma(2 2)= -3.49922564E-01 sigma(3 1)= 9.42475783E-03 sigma(3 3)= -1.54927538E-01 sigma(2 1)= -2.74876203E-02 scprqt: WARNING - nstep= 200 was not enough SCF cycles to converge; potential residual= 2.536E-18 exceeds tolvrs= 1.000E-18 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.20140088 2 2.00000 0.25964842 3 2.00000 2.31907182 4 2.00000 0.95531361 5 2.00000 0.00002094 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 5.24790719336138E+02 9.41475688459465E+01 -1.15165761792836E+02 8.30055013209042E+00 2.47417195862245E+02 -2.91774149762857E+02 1.71641203472822E+02 -2.23797196443586E+02 2.68887595488487E+02 -5.85452694846762E+02 2.23108179666859E+02 1.74884031775066E+02 -1.11568506591767E+02 -3.32612711788366E+02 -2.85527273249352E+01 Reduced coordinates (xred) 8.11271804323950E+01 2.28585175534609E+01 -7.11873302935742E+00 4.78713863350031E-01 3.51372155003723E+01 -4.20267188734606E+01 2.74835000474301E+01 -2.84566230557034E+01 4.20428990363884E+01 -8.36607978297185E+01 2.54837100628122E+01 1.85282385474048E+01 -2.39285965134600E+01 -5.35228200609413E+01 -9.92703693607261E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.19831E+01 5.21251E+00 (free atoms) -1.19831047041010E+01 -3.70371474166129E+00 -7.44271882059505E-01 1.18195835337540E+01 1.58909055809168E+00 3.92547360017382E+00 3.81876561275552E+00 3.56829615775895E+00 2.69323573045741E+00 -4.95638955718884E-01 -4.34574070465572E-01 -6.73002164871328E+00 -3.15960548668963E+00 -1.01909790372378E+00 8.55584200141564E-01 Reduced forces (fred) 7.59541675540797E+01 1.54098819619845E+01 -5.25496948152729E+00 -7.40896402747492E+01 -3.81603515962900E-01 -1.67262776714367E+01 -2.06467305706381E+01 -1.97960459649602E+01 -1.37227626932904E+01 -1.98615467186846E+00 3.71080004363826E-02 4.40758710700165E+01 2.07683579631760E+01 4.73065951850220E+00 -8.37186122376212E+00 Total energy (etotal) [Ha]= -1.07670065465665E+02 Difference of energy with previous step (new-old): Absolute (Ha)=-5.53116E+01 Relative =-6.91272E-01 --- Iteration: (10/60) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -109.51308555654 -1.095E+02 1.143E+01 1.938E+04 ETOT 2 -109.71138379382 -1.983E-01 7.600E-01 1.832E+03 ETOT 3 -109.75685346515 -4.547E-02 2.998E-01 1.903E+02 ETOT 4 -109.80989589362 -5.304E-02 3.262E-01 2.671E+01 ETOT 5 -109.82550347699 -1.561E-02 6.328E-02 4.094E+00 ETOT 6 -109.83280274575 -7.299E-03 3.354E-02 1.781E+00 ETOT 7 -109.82712542251 5.677E-03 7.572E-03 1.271E+00 ETOT 8 -109.81441477812 1.271E-02 5.314E-03 8.833E-01 ETOT 9 -109.80147938674 1.294E-02 4.212E-03 6.266E-01 ETOT 10 -109.78528928050 1.619E-02 3.061E-03 4.425E-01 ETOT 11 -109.76346017820 2.183E-02 3.329E-03 1.235E-01 ETOT 12 -109.76191495205 1.545E-03 2.480E-03 4.234E-02 ETOT 13 -109.75820057237 3.714E-03 2.633E-03 4.374E-02 ETOT 14 -109.75675479332 1.446E-03 1.864E-03 8.708E-02 ETOT 15 -109.75396823792 2.787E-03 1.916E-03 1.778E-01 ETOT 16 -109.74870993096 5.258E-03 1.295E-03 2.309E-01 ETOT 17 -109.74658540270 2.125E-03 1.461E-03 2.435E-01 ETOT 18 -109.75081471528 -4.229E-03 8.905E-04 2.844E-01 ETOT 19 -109.75440252004 -3.588E-03 1.090E-03 2.827E-01 ETOT 20 -109.75338217473 1.020E-03 5.573E-04 2.059E-01 ETOT 21 -109.75220467295 1.178E-03 7.253E-04 1.596E-01 ETOT 22 -109.75252341894 -3.187E-04 3.671E-04 1.963E-01 ETOT 23 -109.75340128983 -8.779E-04 4.693E-04 2.588E-01 ETOT 24 -109.75341023617 -8.946E-06 2.747E-04 1.568E-01 ETOT 25 -109.75453388486 -1.124E-03 3.800E-04 1.886E-01 ETOT 26 -109.75434195226 1.919E-04 2.023E-04 2.019E-01 ETOT 27 -109.75488652845 -5.446E-04 2.305E-04 8.812E-02 ETOT 28 -109.75457529601 3.112E-04 1.468E-04 2.966E-02 ETOT 29 -109.75396386839 6.114E-04 1.502E-04 2.917E-02 ETOT 30 -109.75354083483 4.230E-04 1.137E-04 2.825E-02 ETOT 31 -109.75323272872 3.081E-04 9.705E-05 9.204E-03 ETOT 32 -109.75253172063 7.010E-04 9.562E-05 3.171E-03 ETOT 33 -109.75231073396 2.210E-04 7.255E-05 6.899E-04 ETOT 34 -109.75247003653 -1.593E-04 8.071E-05 7.714E-05 ETOT 35 -109.75273814787 -2.681E-04 6.131E-05 7.554E-05 ETOT 36 -109.75287246240 -1.343E-04 9.097E-05 1.243E-04 ETOT 37 -109.75259584035 2.766E-04 7.377E-05 1.410E-04 ETOT 38 -109.75220194940 3.939E-04 1.096E-04 1.303E-04 ETOT 39 -109.75211156269 9.039E-05 8.871E-05 3.487E-04 ETOT 40 -109.75218024773 -6.869E-05 1.310E-04 2.360E-04 ETOT 41 -109.75220226152 -2.201E-05 1.059E-04 2.376E-04 ETOT 42 -109.75229130877 -8.905E-05 1.556E-04 1.137E-04 ETOT 43 -109.75229899047 -7.682E-06 1.255E-04 1.433E-04 ETOT 44 -109.75229409446 4.896E-06 1.833E-04 1.072E-04 ETOT 45 -109.75230629551 -1.220E-05 1.472E-04 2.024E-04 ETOT 46 -109.75239964297 -9.335E-05 2.137E-04 2.423E-04 ETOT 47 -109.75239390889 5.734E-06 1.709E-04 1.408E-04 ETOT 48 -109.75239743160 -3.523E-06 2.463E-04 5.753E-05 ETOT 49 -109.75240518406 -7.752E-06 1.957E-04 5.365E-05 ETOT 50 -109.75240647648 -1.292E-06 2.798E-04 3.909E-05 ETOT 51 -109.75238578926 2.069E-05 2.208E-04 1.937E-05 ETOT 52 -109.75238683239 -1.043E-06 3.130E-04 3.332E-06 ETOT 53 -109.75238127561 5.557E-06 2.450E-04 1.745E-06 ETOT 54 -109.75239086115 -9.586E-06 3.442E-04 4.078E-07 ETOT 55 -109.75239332456 -2.463E-06 2.670E-04 4.897E-08 ETOT 56 -109.75239614114 -2.817E-06 3.713E-04 3.716E-08 ETOT 57 -109.75239417288 1.968E-06 2.853E-04 2.844E-08 ETOT 58 -109.75239556234 -1.389E-06 3.926E-04 1.020E-08 ETOT 59 -109.75239565773 -9.539E-08 2.986E-04 5.640E-08 ETOT 60 -109.75239620378 -5.461E-07 4.064E-04 6.488E-08 ETOT 61 -109.75239596093 2.429E-07 3.058E-04 1.084E-07 ETOT 62 -109.75239621020 -2.493E-07 4.117E-04 9.221E-08 ETOT 63 -109.75239602261 1.876E-07 3.064E-04 9.192E-08 ETOT 64 -109.75239593672 8.589E-08 4.080E-04 7.114E-08 ETOT 65 -109.75239605033 -1.136E-07 3.006E-04 9.077E-08 ETOT 66 -109.75239621342 -1.631E-07 3.958E-04 7.516E-08 ETOT 67 -109.75239604698 1.664E-07 2.888E-04 2.940E-08 ETOT 68 -109.75239612494 -7.795E-08 3.762E-04 9.736E-09 ETOT 69 -109.75239604348 8.146E-08 2.720E-04 8.377E-09 ETOT 70 -109.75239612716 -8.368E-08 3.508E-04 9.015E-10 ETOT 71 -109.75239624089 -1.137E-07 2.516E-04 1.001E-09 ETOT 72 -109.75239631951 -7.862E-08 3.213E-04 1.769E-09 ETOT 73 -109.75239641324 -9.373E-08 2.288E-04 3.082E-10 ETOT 74 -109.75239638310 3.014E-08 2.897E-04 5.716E-11 ETOT 75 -109.75239635354 2.956E-08 2.050E-04 3.743E-11 ETOT 76 -109.75239638611 -3.257E-08 2.575E-04 1.478E-11 ETOT 77 -109.75239637931 6.802E-09 1.813E-04 1.025E-11 ETOT 78 -109.75239639639 -1.708E-08 2.260E-04 7.568E-12 ETOT 79 -109.75239639878 -2.386E-09 1.584E-04 1.090E-12 ETOT 80 -109.75239641000 -1.122E-08 1.962E-04 2.076E-11 ETOT 81 -109.75239642163 -1.163E-08 1.371E-04 3.161E-11 ETOT 82 -109.75239642252 -8.918E-10 1.688E-04 3.988E-11 ETOT 83 -109.75239642149 1.031E-09 1.176E-04 4.620E-11 ETOT 84 -109.75239643055 -9.064E-09 1.441E-04 7.669E-11 ETOT 85 -109.75239642847 2.082E-09 1.002E-04 1.123E-10 ETOT 86 -109.75239643065 -2.176E-09 1.222E-04 6.550E-11 ETOT 87 -109.75239642961 1.038E-09 8.480E-05 8.129E-11 ETOT 88 -109.75239643922 -9.609E-09 1.030E-04 8.650E-11 ETOT 89 -109.75239644103 -1.809E-09 7.141E-05 4.152E-11 ETOT 90 -109.75239644171 -6.798E-10 8.645E-05 3.721E-11 ETOT 91 -109.75239644077 9.438E-10 5.988E-05 2.565E-11 ETOT 92 -109.75239644237 -1.606E-09 7.227E-05 4.916E-12 ETOT 93 -109.75239644360 -1.230E-09 5.003E-05 1.868E-12 ETOT 94 -109.75239644466 -1.056E-09 6.022E-05 6.507E-13 ETOT 95 -109.75239644502 -3.590E-10 4.168E-05 4.069E-14 ETOT 96 -109.75239644523 -2.157E-10 5.006E-05 1.652E-14 ETOT 97 -109.75239644557 -3.368E-10 3.464E-05 8.517E-15 ETOT 98 -109.75239644612 -5.518E-10 4.151E-05 8.360E-15 ETOT 99 -109.75239644626 -1.347E-10 2.873E-05 8.260E-15