.Version 8.10.1 of ABINIT .(MPI version, prepared for a x86_64_linux_intel17.0 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 : Thu 1 Aug 2019. - ( at 16h34 ) - input file -> FeObulk.in - output file -> FeObulk.out - root for input files -> FeObulk_i - root for output files -> FeObulk_o - inpspheads : Reading pseudopotential header in XML form from /home/tongke/Research/JTH-PBE-atomicdata-1.1/ATOMICDATA/Fe.GGA_PBE-JTH.xml - inpspheads : Reading pseudopotential header in XML form from /home/tongke/Research/JTH-PBE-atomicdata-1.1/ATOMICDATA/O.GGA_PBE-JTH.xml Symmetries : the unit cell is not primitive ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 2 iscf = 17 lmnmax = 18 lnmax = 6 mgfft = 120 mpssoang = 3 mqgrid = 8042 natom = 12 nloc_mem = 2 nspden = 4 nspinor = 2 nsppol = 1 nsym = 6 n1xccc = 1 ntypat = 2 occopt = 3 xclevel = 2 - mband = 142 mffmem = 1 mkmem = 3 mpw = 3494 nfft = 69120 nkpt = 64 Pmy_natom= 1 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 162 nfftf = 209952 ================================================================================ P This job should need less than 256.632 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 484.522 Mbytes ; DEN or POT disk file : 1.604 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 10 - - outvars: echo of global parameters not present in the input file - max_nthreads = 1 - -outvars: echo values of preprocessed input variables -------- acell 8.1857849493E+00 8.1857849493E+00 8.1857849493E+00 Bohr amu 5.58470000E+01 1.59994000E+01 chksymbreak 0 dilatmx 1.05000000E+00 ecut 1.80000000E+01 Hartree ecutsm 5.00000000E-01 Hartree - fftalg 312 ionmov 2 ixc -101130 kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 1.25000000E-01 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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 prtocc : prtvol=0, do not print more k-points. occopt 3 optcell 1 pawcpxocc 2 pawecutdg 3.60000000E+01 Hartree pawspnorb 1 prtden 0 prtdos 1 prtwf 0 rprim 5.0000000000E-01 0.0000000000E+00 -5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 -5.0000000000E-01 2.0000000000E+00 2.0000000000E+00 2.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spinat 0.0000000000E+00 0.0000000000E+00 3.7000000000E+00 0.0000000000E+00 0.0000000000E+00 -3.7000000000E+00 0.0000000000E+00 0.0000000000E+00 3.7000000000E+00 0.0000000000E+00 0.0000000000E+00 -3.7000000000E+00 0.0000000000E+00 0.0000000000E+00 3.7000000000E+00 0.0000000000E+00 0.0000000000E+00 -3.7000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symafm 1 -1 1 -1 1 -1 symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 tnons 0.0000000 0.0000000 0.0000000 0.3333333 0.3333333 0.1666667 -0.3333333 -0.3333333 0.3333333 0.0000000 0.0000000 0.5000000 0.3333333 0.3333333 -0.3333333 -0.3333333 -0.3333333 -0.1666667 tolvrs 1.00000000E-08 tsmear 3.67493225E-03 Hartree typat 1 1 1 1 1 1 2 2 2 2 2 2 upawu 1.46997302E-01 0.00000000E+00 Hartree usepawu 1 useylm 1 wtk 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvars : Printing only first 50 k-points. xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.1658654150E+00 2.1658654150E+00 4.3317310590E-10 4.3317308294E+00 4.3317308294E+00 -4.3317334090E-10 4.3317308296E+00 4.3317308296E+00 4.3317308296E+00 6.4975962446E+00 6.4975962446E+00 4.3317308300E+00 8.6634616590E+00 8.6634616590E+00 4.3317308292E+00 2.1658654148E+00 2.1658654148E+00 2.1658654148E+00 2.1658654146E+00 2.1658654146E+00 -2.1658654152E+00 4.3317308298E+00 4.3317308298E+00 2.1658654152E+00 6.4975962444E+00 6.4975962444E+00 6.4975962444E+00 6.4975962442E+00 6.4975962442E+00 2.1658654144E+00 8.6634616594E+00 8.6634616594E+00 6.4975962448E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.0928924751E+00 4.0928924751E+00 8.1857853829E-10 8.1857849489E+00 8.1857849489E+00 -8.1857898238E-10 8.1857849493E+00 8.1857849493E+00 8.1857849493E+00 1.2278677424E+01 1.2278677424E+01 8.1857849501E+00 1.6371569898E+01 1.6371569898E+01 8.1857849485E+00 4.0928924747E+00 4.0928924747E+00 4.0928924747E+00 4.0928924742E+00 4.0928924742E+00 -4.0928924755E+00 8.1857849497E+00 8.1857849497E+00 4.0928924755E+00 1.2278677424E+01 1.2278677424E+01 1.2278677424E+01 1.2278677424E+01 1.2278677424E+01 4.0928924738E+00 1.6371569899E+01 1.6371569899E+01 1.2278677425E+01 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.3333333330E-01 3.3333333330E-01 1.6666666670E-01 6.6666666670E-01 6.6666666670E-01 3.3333333330E-01 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 3.3333333330E-01 3.3333333330E-01 6.6666666670E-01 6.6666666670E-01 6.6666666670E-01 8.3333333330E-01 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 6.6666666670E-01 6.6666666670E-01 8.3333333300E-02 3.3333333330E-01 3.3333333330E-01 4.1666666670E-01 0.0000000000E+00 0.0000000000E+00 7.5000000000E-01 6.6666666670E-01 6.6666666670E-01 5.8333333330E-01 3.3333333330E-01 3.3333333330E-01 9.1666666670E-01 znucl 26.00000 8.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - nproc = 24 -> not optimal: autoparal keyword recommended in input file Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 4.0928925 0.0000000 -4.0928925 G(1)= 0.1628840 -0.0814420 -0.0814420 R(2)= 0.0000000 4.0928925 -4.0928925 G(2)= -0.0814420 0.1628840 -0.0814420 R(3)= 16.3715699 16.3715699 16.3715699 G(3)= 0.0203605 0.0203605 0.0203605 Unit cell volume ucvol= 8.2275826E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 120 ecut(hartree)= 19.845 => boxcut(ratio)= 2.06764 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 162 ecut(hartree)= 39.690 => boxcut(ratio)= 2.01446 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/tongke/Research/JTH-PBE-atomicdata-1.1/ATOMICDATA/Fe.GGA_PBE-JTH.xml - pspatm: opening atomic psp file /home/tongke/Research/JTH-PBE-atomicdata-1.1/ATOMICDATA/Fe.GGA_PBE-JTH.xml - pspatm : Reading pseudopotential header in XML form from /home/tongke/Research/JTH-PBE-atomicdata-1.1/ATOMICDATA/Fe.GGA_PBE-JTH.xml Pseudopotential format is: paw10 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 Spheres core radius: rc_sph= 2.11531574 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.31899E-03 BB= 0.82938E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.80687083 mmax= 1500 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 1332 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is /home/tongke/Research/JTH-PBE-atomicdata-1.1/ATOMICDATA/O.GGA_PBE-JTH.xml - pspatm: opening atomic psp file /home/tongke/Research/JTH-PBE-atomicdata-1.1/ATOMICDATA/O.GGA_PBE-JTH.xml - pspatm : Reading pseudopotential header in XML form from /home/tongke/Research/JTH-PBE-atomicdata-1.1/ATOMICDATA/O.GGA_PBE-JTH.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.41465230 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.72565E-03 BB= 0.58052E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.20231231 mmax= 2001 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 1762 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed 2.82518003E+04 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 3475.000 3474.983 ****************************************** LDA+U Method used: FLL ****************************************** ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -828.45715115955 -8.285E+02 3.221E+01 1.606E+02 ETOT 2 -843.38023278084 -1.492E+01 9.821E-02 2.083E+02 ETOT 3 -842.70077068913 6.795E-01 5.913E-02 4.200E+01 ETOT 4 -842.83948912554 -1.387E-01 5.521E-02 3.205E+01 ETOT 5 -842.86887654410 -2.939E-02 1.686E-02 1.388E+01 ETOT 6 -842.87324363320 -4.367E-03 1.100E-02 8.186E+00 ETOT 7 -842.94479101154 -7.155E-02 1.566E-02 3.382E+00 ETOT 8 -842.96390921411 -1.912E-02 2.990E-03 4.796E+00 ETOT 9 -842.93844681630 2.546E-02 1.654E-03 3.732E+00 ETOT 10 -985.82366607476 -1.429E+02 6.545E+01 4.675E+03 ETOT 11 -1122.0091932318 -1.362E+02 1.711E+01 6.154E+03 ETOT 12 -992.54473005213 1.295E+02 2.544E+00 5.966E+03 ETOT 13 -840.85733585263 1.517E+02 4.552E-01 2.768E+02 ETOT 14 -842.97827698197 -2.121E+00 2.213E-01 1.543E+01 ETOT 15 -864.46307674060 -2.148E+01 2.569E+00 2.141E+03 ETOT 16 -842.03944571767 2.242E+01 7.040E-01 9.929E+00 ETOT 17 -843.89666766371 -1.857E+00 2.008E-01 4.340E+01 ETOT 18 -843.79564754677 1.010E-01 1.694E-01 3.652E+01 ETOT 19 -941.03284674001 -9.724E+01 2.987E+01 3.042E+03 ETOT 20 -833.96717106058 1.071E+02 8.123E+00 2.378E+02 ETOT 21 -841.86090705487 -7.894E+00 4.039E-01 9.488E+00 ETOT 22 -843.23557318521 -1.375E+00 1.986E-01 1.544E+01 ETOT 23 -843.26837398419 -3.280E-02 6.887E-02 1.520E+01 ETOT 24 -843.65409612642 -3.857E-01 1.346E-01 2.901E+01 ETOT 25 -843.68180464369 -2.771E-02 3.638E-02 3.969E+01 ETOT 26 -843.56792848841 1.139E-01 1.139E-02 3.267E+01 ETOT 27 -843.12890075639 4.390E-01 1.344E-02 8.939E+00 ETOT 28 -843.46127989760 -3.324E-01 5.353E-02 1.793E+01 ETOT 29 -844.52618905370 -1.065E+00 3.380E-02 7.690E+01 ETOT 30 -843.30945576871 1.217E+00 1.351E-01 1.201E+01 ETOT 31 -896.20481309007 -5.290E+01 8.875E+00 2.260E+03 ETOT 32 -842.15442146677 5.405E+01 4.738E-01 1.141E+02 ETOT 33 -843.37649239564 -1.222E+00 1.938E-01 2.726E+01 ETOT 34 -843.08201011746 2.945E-01 6.133E-02 2.239E+00 ETOT 35 -843.22641011559 -1.444E-01 4.761E-02 8.880E+00 ETOT 36 -843.26743475566 -4.102E-02 4.115E-02 1.096E+01 ETOT 37 -843.09399550913 1.734E-01 4.656E-03 4.007E+00 ETOT 38 -843.27178976990 -1.778E-01 9.435E-03 1.072E+01 ETOT 39 -843.18137872784 9.041E-02 1.148E-03 7.456E+00 ETOT 40 -843.23970055148 -5.832E-02 3.458E-02 1.038E+01 ETOT 41 -843.68516948720 -4.455E-01 3.152E-02 3.486E+01 ETOT 42 -843.19838703357 4.868E-01 3.272E-02 6.869E+00 ETOT 43 -843.23516773252 -3.678E-02 9.292E-03 1.191E+01 ETOT 44 -843.09537081844 1.398E-01 8.039E-03 4.216E+00 ETOT 45 -843.49431231359 -3.989E-01 1.566E-02 2.497E+01 ETOT 46 -843.57884995086 -8.454E-02 1.143E-02 3.180E+01 ETOT 47 -843.50826729030 7.058E-02 4.460E-03 2.851E+01 ETOT 48 -843.17011266498 3.382E-01 6.977E-03 8.917E+00 ETOT 49 -843.10233160413 6.778E-02 8.663E-03 2.835E+00 ETOT 50 -843.05992393788 4.241E-02 1.675E-02 8.167E-01 ETOT 51 -843.09550168533 -3.558E-02 7.213E-03 2.490E+00 ETOT 52 -843.09604923022 -5.475E-04 2.655E-03 3.087E+00 ETOT 53 -843.10470594369 -8.657E-03 1.429E-03 3.407E+00 ETOT 54 -843.03214964139 7.256E-02 2.632E-03 6.191E-02 ETOT 55 -843.03385732621 -1.708E-03 1.648E-03 2.440E-02 ETOT 56 -843.03397326748 -1.159E-04 8.068E-04 2.014E-02 ETOT 57 -874.57041541329 -3.154E+01 4.194E+00 2.191E+03 ETOT 58 -882.95589470171 -8.385E+00 5.615E-01 3.269E+03 ETOT 59 -883.86280817188 -9.069E-01 1.292E-01 3.208E+03 ETOT 60 -876.58440368279 7.278E+00 6.081E-02 2.897E+03 ETOT 61 -865.03365248707 1.155E+01 9.711E-02 2.248E+03 ETOT 62 -861.72915289303 3.304E+00 1.379E-02 2.074E+03 ETOT 63 -861.76823561387 -3.908E-02 8.137E-03 2.041E+03 ETOT 64 -862.62087940648 -8.526E-01 3.048E-03 2.083E+03 ETOT 65 -941.77335010925 -7.915E+01 6.396E+01 2.770E+03 ETOT 66 -848.30577533429 9.347E+01 1.971E+00 4.677E+02 ETOT 67 -856.09457168399 -7.789E+00 2.548E+01 7.406E+02 ETOT 68 -841.46471027726 1.463E+01 1.293E+01 3.761E+01 ETOT 69 -842.85698232205 -1.392E+00 4.649E-01 2.079E+01 ETOT 70 -843.01196812841 -1.550E-01 6.430E-02 1.752E+01 ETOT 71 -844.08483706122 -1.073E+00 1.491E-01 6.190E+01 ETOT 72 -844.93519893763 -8.504E-01 4.509E-01 8.731E+01 ETOT 73 -843.99821444038 9.370E-01 1.176E-01 6.445E+01 ETOT 74 -846.62694249682 -2.629E+00 1.429E-01 2.525E+02 ETOT 75 -846.40539034627 2.216E-01 3.927E-02 2.422E+02 ETOT 76 -844.38957139192 2.016E+00 5.614E-01 3.777E+01 ETOT 77 -843.13828018161 1.251E+00 2.235E-01 1.594E+01 ETOT 78 -844.13823206359 -1.000E+00 9.268E-02 7.183E+01 ETOT 79 -844.73226464456 -5.940E-01 2.980E-02 1.236E+02 ETOT 80 -844.46420620270 2.681E-01 5.460E-03 1.125E+02 ETOT 81 -843.97181759271 4.924E-01 4.990E-03 8.069E+01 ETOT 82 -843.60538224549 3.664E-01 4.220E-03 5.395E+01 ETOT 83 -843.80435655941 -1.990E-01 3.204E-02 5.439E+01 ETOT 84 -845.78586511344 -1.982E+00 3.952E-02 1.641E+02 ETOT 85 -971.02549165236 -1.252E+02 9.910E+01 6.142E+03 ETOT 86 -839.68739967583 1.313E+02 1.452E+01 8.225E+02 ETOT 87 -849.66857913407 -9.981E+00 1.134E+00 4.616E+02 ETOT 88 -847.46091907684 2.208E+00 2.491E-01 3.267E+02 ETOT 89 -847.44531459309 1.560E-02 8.118E-02 2.797E+02 ETOT 90 -843.98007548344 3.465E+00 1.589E-01 6.265E+01 ETOT 91 -843.82079311423 1.593E-01 3.854E-02 4.751E+01 ETOT 92 -850.85275983612 -7.032E+00 2.542E+00 4.907E+02 ETOT 93 -844.21372924848 6.639E+00 3.006E-01 1.467E+02 ETOT 94 -843.26639206323 9.473E-01 1.083E-01 2.349E+01 ETOT 95 -843.20950406369 5.689E-02 8.888E-02 9.817E+00 ETOT 96 -843.23696251125 -2.746E-02 5.981E-02 1.469E+01 ETOT 97 -843.06806340964 1.689E-01 1.719E-02 4.848E+00 ETOT 98 -843.24056282241 -1.725E-01 2.337E-02 1.156E+01 ETOT 99 -843.25088492467 -1.032E-02 2.403E-02 1.373E+01 ETOT 100 -843.65862164936 -4.077E-01 3.447E-02 3.355E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.30009620E-04 sigma(3 2)= -4.68414215E-05 sigma(2 2)= -1.02330982E-04 sigma(3 1)= 1.91179388E-06 sigma(3 3)= -2.70574161E-04 sigma(2 1)= -9.30147098E-06 scprqt: WARNING - nstep= 100 was not enough SCF cycles to converge; density residual= 3.355E+01 exceeds tolvrs= 1.000E-08 Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Note: this is a rough approximation of local magnetic moments Atom Radius Total density mag(x) mag(y) mag(z) 1 2.11532 14.147732 0.213727 0.152021 3.584819 2 2.11532 14.147526 -0.213590 -0.152123 -3.584828 3 2.11532 14.147732 0.213727 0.152021 3.584819 4 2.11532 14.147526 -0.213590 -0.152123 -3.584828 5 2.11532 14.147732 0.213727 0.152021 3.584819 6 2.11532 14.147526 -0.213590 -0.152123 -3.584828 7 1.41465 4.547579 -0.286236 0.117346 0.079288 8 1.41465 4.547639 0.286023 -0.117178 -0.079248 9 1.41465 4.547639 0.286023 -0.117178 -0.079248 10 1.41465 4.547639 0.286023 -0.117178 -0.079248 11 1.41465 4.547579 -0.286236 0.117346 0.079288 12 1.41465 4.547579 -0.286236 0.117346 0.079288 --------------------------------------------------------------------- Total magnetization (spheres) -0.000229 0.000200 0.000091 Total magnetization (exact) 0.000691 -0.000500 -0.000057 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 55.552690428731125 Compensation charge over fine fft grid = 55.394386797502570 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 - Component up-up === REAL PART: -2.48254 0.26160 -0.00015 -0.00013 -0.00014 0.00014 0.00012 0.00013 -0.00467 -0.01013 0.00829 0.00269 ... 0.26160 0.06727 0.00003 0.00002 0.00002 -0.00003 -0.00003 -0.00003 0.00071 0.00154 -0.00127 -0.00041 ... -0.00015 0.00003 -1.87108 -0.00884 -0.00407 0.24515 0.00785 0.00362 -0.00007 -0.00007 0.00007 0.00000 ... -0.00013 0.00002 -0.00884 -1.85723 0.00235 0.00785 0.23282 -0.00209 0.00000 -0.00008 -0.00012 -0.00007 ... -0.00014 0.00002 -0.00407 0.00235 -1.86847 0.00362 -0.00209 0.24284 -0.00008 0.00000 0.00006 -0.00007 ... 0.00014 -0.00003 0.24515 0.00785 0.00362 2.88370 -0.00614 -0.00280 0.00006 0.00006 -0.00006 -0.00000 ... 0.00012 -0.00003 0.00785 0.23282 -0.00209 -0.00614 2.89327 0.00165 -0.00000 0.00007 0.00010 0.00006 ... 0.00013 -0.00003 0.00362 -0.00209 0.24284 -0.00280 0.00165 2.88550 0.00007 -0.00000 -0.00005 0.00006 ... -0.00467 0.00071 -0.00007 0.00000 -0.00008 0.00006 -0.00000 0.00007 -0.33202 0.00198 0.00180 -0.00932 ... -0.01013 0.00154 -0.00007 -0.00008 0.00000 0.00006 0.00007 -0.00000 0.00198 -0.32201 -0.00131 -0.00377 ... 0.00829 -0.00127 0.00007 -0.00012 0.00006 -0.00006 0.00010 -0.00005 0.00180 -0.00131 -0.33221 0.00058 ... 0.00269 -0.00041 0.00000 -0.00007 -0.00007 -0.00000 0.00006 0.00006 -0.00932 -0.00377 0.00058 -0.31988 ... ... only 12 components have been written... === IMAGINARY PART: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.01838 0.00000 0.00000 0.02374 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.01838 0.00000 0.00000 -0.02374 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.02374 0.00000 0.00000 -0.03084 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.02374 0.00000 0.00000 0.03084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00000 -0.00006 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00000 -0.00007 -0.00089 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00000 -0.00007 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00089 0.00007 0.00000 ... ... only 12 components have been written... Atom # 1 - Component dwn-dwn === REAL PART: -2.34471 0.24053 -0.00013 -0.00012 -0.00012 0.00013 0.00012 0.00013 -0.00182 -0.00401 0.00360 0.00114 ... 0.24053 0.07017 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00034 0.00075 -0.00066 -0.00021 ... -0.00013 0.00003 -1.74135 -0.00344 -0.00156 0.14768 0.00406 0.00184 -0.00007 -0.00007 0.00005 -0.00000 ... -0.00012 0.00002 -0.00344 -1.73540 0.00099 0.00406 0.14088 -0.00114 -0.00000 -0.00008 -0.00009 -0.00007 ... -0.00012 0.00002 -0.00156 0.00099 -1.74026 0.00184 -0.00114 0.14642 -0.00008 -0.00000 0.00005 -0.00007 ... 0.00013 -0.00002 0.14768 0.00406 0.00184 2.97041 -0.00221 -0.00099 0.00007 0.00007 -0.00005 0.00000 ... 0.00012 -0.00002 0.00406 0.14088 -0.00114 -0.00221 2.97444 0.00067 0.00000 0.00007 0.00009 0.00007 ... 0.00013 -0.00002 0.00184 -0.00114 0.14642 -0.00099 0.00067 2.97113 0.00007 0.00000 -0.00004 0.00007 ... -0.00182 0.00034 -0.00007 -0.00000 -0.00008 0.00007 0.00000 0.00007 -0.13492 -0.00470 0.00218 0.02777 ... -0.00401 0.00075 -0.00007 -0.00008 -0.00000 0.00007 0.00007 0.00000 -0.00470 -0.16186 -0.00510 0.01016 ... 0.00360 -0.00066 0.00005 -0.00009 0.00005 -0.00005 0.00009 -0.00004 0.00218 -0.00510 -0.11745 -0.00021 ... 0.00114 -0.00021 -0.00000 -0.00007 -0.00007 0.00000 0.00007 0.00007 0.02777 0.01016 -0.00021 -0.16710 ... ... only 12 components have been written... === IMAGINARY PART: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.01838 0.00000 0.00000 -0.02374 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.01838 0.00000 0.00000 0.02374 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.02374 0.00000 0.00000 0.03084 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.02374 0.00000 0.00000 -0.03084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02554 0.00169 -0.00112 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02554 0.00000 0.00132 0.04565 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00169 -0.00132 0.00000 0.00314 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00112 -0.04565 -0.00314 0.00000 ... ... only 12 components have been written... Atom # 1 - Component up-dwn === REAL PART: -0.00406 0.00062 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00018 0.00014 0.00005 ... 0.00062 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00002 -0.00001 ... -0.00000 0.00000 -0.00382 -0.00016 -0.00007 0.00288 0.00011 0.00005 0.00000 0.00000 0.00000 0.00000 ... -0.00000 -0.00000 -0.00016 -0.00359 0.01842 0.00011 0.00271 -0.02376 0.00000 -0.00000 -0.00000 -0.00000 ... -0.00000 -0.00000 -0.00007 -0.01834 -0.00377 0.00005 0.02371 0.00285 -0.00000 0.00000 0.00000 -0.00000 ... 0.00000 -0.00000 0.00288 0.00011 0.00005 -0.00251 -0.00011 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 -0.00000 0.00011 0.00271 -0.02376 -0.00011 -0.00235 0.03086 -0.00000 -0.00000 0.00000 -0.00000 ... 0.00000 -0.00000 0.00005 0.02371 0.00285 -0.00005 -0.03081 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 ... -0.00008 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00609 -0.00222 -0.00091 -0.00114 ... -0.00018 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00260 -0.00474 -0.00016 -0.00114 ... 0.00014 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00006 0.00010 -0.00613 0.00304 ... 0.00005 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 0.00021 -0.00198 -0.00460 ... ... only 12 components have been written... === IMAGINARY PART: 0.00295 -0.00045 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00006 0.00013 -0.00010 -0.00003 ... -0.00045 0.00007 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 ... 0.00000 -0.00000 0.00278 0.01849 0.00005 -0.00208 -0.02382 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 -0.00000 -0.01826 0.00261 -0.00003 0.02365 -0.00196 0.00002 -0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00005 -0.00003 0.00275 -0.00004 0.00002 -0.00206 0.00000 -0.00000 -0.00000 0.00000 ... -0.00000 0.00000 -0.00208 -0.02382 -0.00004 0.00192 0.03092 0.00004 0.00000 0.00000 0.00000 0.00000 ... -0.00000 0.00000 0.02365 -0.00196 0.00002 -0.03075 0.00180 -0.00002 0.00000 0.00000 -0.00000 0.00000 ... -0.00000 0.00000 -0.00004 0.00002 -0.00206 0.00004 -0.00002 0.00190 0.00000 0.00000 0.00000 0.00000 ... 0.00006 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00397 -0.00095 -0.00014 0.00279 ... 0.00013 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00060 0.00356 0.00203 -0.00107 ... -0.00010 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00004 -0.00305 0.00449 -0.00011 ... -0.00003 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00117 0.00163 0.00029 0.00340 ... ... only 12 components have been written... Atom # 1 - Component dwn-up === REAL PART: -0.00406 0.00062 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00018 0.00014 0.00005 ... 0.00062 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00002 -0.00001 ... -0.00000 0.00000 -0.00382 -0.00016 -0.00007 0.00288 0.00011 0.00005 0.00000 0.00000 0.00000 0.00000 ... -0.00000 -0.00000 -0.00016 -0.00359 -0.01834 0.00011 0.00271 0.02371 0.00000 -0.00000 -0.00000 -0.00000 ... -0.00000 -0.00000 -0.00007 0.01842 -0.00377 0.00005 -0.02376 0.00285 -0.00000 0.00000 0.00000 -0.00000 ... 0.00000 -0.00000 0.00288 0.00011 0.00005 -0.00251 -0.00011 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 -0.00000 0.00011 0.00271 0.02371 -0.00011 -0.00235 -0.03081 -0.00000 -0.00000 0.00000 -0.00000 ... 0.00000 -0.00000 0.00005 -0.02376 0.00285 -0.00005 0.03086 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 ... -0.00008 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00609 0.00260 -0.00006 -0.00110 ... -0.00018 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 -0.00474 0.00010 0.00021 ... 0.00014 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00091 -0.00016 -0.00613 -0.00198 ... 0.00005 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 -0.00114 0.00304 -0.00460 ... ... only 12 components have been written... === IMAGINARY PART: -0.00295 0.00045 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00013 0.00010 0.00003 ... 0.00045 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00000 ... -0.00000 0.00000 -0.00278 0.01826 -0.00005 0.00208 -0.02365 0.00004 0.00000 0.00000 0.00000 0.00000 ... -0.00000 0.00000 -0.01849 -0.00261 0.00003 0.02382 0.00196 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 ... -0.00000 -0.00000 -0.00005 0.00003 -0.00275 0.00004 -0.00002 0.00206 -0.00000 0.00000 0.00000 -0.00000 ... 0.00000 -0.00000 0.00208 -0.02365 0.00004 -0.00192 0.03075 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 ... 0.00000 -0.00000 0.02382 0.00196 -0.00002 -0.03092 -0.00180 0.00002 -0.00000 -0.00000 0.00000 -0.00000 ... 0.00000 -0.00000 0.00004 -0.00002 0.00206 -0.00004 0.00002 -0.00190 -0.00000 -0.00000 -0.00000 -0.00000 ... -0.00006 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00397 -0.00060 -0.00004 0.00117 ... -0.00013 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00095 -0.00356 0.00305 -0.00163 ... 0.00010 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00014 -0.00203 -0.00449 -0.00029 ... 0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 0.00107 0.00011 -0.00340 ... ... only 12 components have been written... Atom # 12 - Component up-up === REAL PART: 0.58196 -1.65686 -0.00036 -0.00036 -0.00035 0.00168 0.00166 0.00163 -1.65686 4.77670 0.00101 0.00099 0.00097 -0.00469 -0.00466 -0.00455 -0.00036 0.00101 -0.29737 -0.00002 -0.00002 0.90636 0.00013 0.00013 -0.00036 0.00099 -0.00002 -0.29728 -0.00000 0.00013 0.90586 0.00001 -0.00035 0.00097 -0.00002 -0.00000 -0.29733 0.00013 0.00001 0.90617 0.00168 -0.00469 0.90636 0.00013 0.00013 0.02799 -0.00066 -0.00064 0.00166 -0.00466 0.00013 0.90586 0.00001 -0.00066 0.03062 -0.00006 0.00163 -0.00455 0.00013 0.00001 0.90617 -0.00064 -0.00006 0.02900 === IMAGINARY PART: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00044 0.00000 0.00000 0.00240 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 0.00000 0.00000 -0.00240 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00240 0.00000 0.00000 -0.01317 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00240 0.00000 0.00000 0.01317 0.00000 0.00000 Atom # 12 - Component dwn-dwn === REAL PART: 0.63536 -1.82071 0.00038 0.00036 0.00036 -0.00176 -0.00169 -0.00169 -1.82071 5.27946 -0.00104 -0.00101 -0.00100 0.00494 0.00475 0.00474 0.00038 -0.00104 -0.29117 0.00000 0.00000 0.87049 0.00000 0.00001 0.00036 -0.00101 0.00000 -0.29108 0.00001 0.00000 0.87004 -0.00006 0.00036 -0.00100 0.00000 0.00001 -0.29114 0.00001 -0.00006 0.87033 -0.00176 0.00494 0.87049 0.00000 0.00001 0.23461 -0.00006 -0.00008 -0.00169 0.00475 0.00000 0.87004 -0.00006 -0.00006 0.23703 0.00029 -0.00169 0.00474 0.00001 -0.00006 0.87033 -0.00008 0.00029 0.23550 === IMAGINARY PART: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 0.00000 0.00000 -0.00240 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00044 0.00000 0.00000 0.00240 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00240 0.00000 0.00000 0.01317 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00240 0.00000 0.00000 -0.01317 0.00000 0.00000 Atom # 12 - Component up-dwn === REAL PART: 0.22356 -0.68760 -0.00014 -0.00014 -0.00013 0.00060 0.00060 0.00055 -0.68760 2.11472 0.00041 0.00041 0.00038 -0.00178 -0.00178 -0.00165 -0.00014 0.00041 0.01433 -0.00000 -0.00000 -0.08208 0.00001 0.00001 -0.00014 0.00041 -0.00000 0.01434 0.00044 0.00001 -0.08209 -0.00240 -0.00013 0.00038 -0.00000 -0.00045 0.01433 0.00001 0.00241 -0.08209 0.00060 -0.00178 -0.08208 0.00001 0.00001 0.46903 -0.00006 -0.00006 0.00060 -0.00178 0.00001 -0.08209 -0.00240 -0.00006 0.46905 0.01314 0.00055 -0.00165 0.00001 0.00241 -0.08209 -0.00006 -0.01320 0.46904 === IMAGINARY PART: 0.09215 -0.28347 0.00019 0.00018 0.00018 -0.00090 -0.00088 -0.00088 -0.28347 0.87178 -0.00052 -0.00050 -0.00050 0.00248 0.00241 0.00241 0.00019 -0.00052 0.00677 0.00045 0.00001 -0.03920 -0.00244 -0.00003 0.00018 -0.00050 -0.00044 0.00677 0.00000 0.00236 -0.03919 -0.00002 0.00018 -0.00050 0.00001 0.00000 0.00677 -0.00003 -0.00002 -0.03919 -0.00090 0.00248 -0.03920 -0.00244 -0.00003 0.22559 0.01334 0.00016 -0.00088 0.00241 0.00236 -0.03919 -0.00002 -0.01300 0.22554 0.00010 -0.00088 0.00241 -0.00003 -0.00002 -0.03919 0.00016 0.00010 0.22556 Atom # 12 - Component dwn-up === REAL PART: 0.22356 -0.68760 -0.00014 -0.00014 -0.00013 0.00060 0.00060 0.00055 -0.68760 2.11472 0.00041 0.00041 0.00038 -0.00178 -0.00178 -0.00165 -0.00014 0.00041 0.01433 -0.00000 -0.00000 -0.08208 0.00001 0.00001 -0.00014 0.00041 -0.00000 0.01434 -0.00045 0.00001 -0.08209 0.00241 -0.00013 0.00038 -0.00000 0.00044 0.01433 0.00001 -0.00240 -0.08209 0.00060 -0.00178 -0.08208 0.00001 0.00001 0.46903 -0.00006 -0.00006 0.00060 -0.00178 0.00001 -0.08209 0.00241 -0.00006 0.46905 -0.01320 0.00055 -0.00165 0.00001 -0.00240 -0.08209 -0.00006 0.01314 0.46904 === IMAGINARY PART: -0.09215 0.28347 -0.00019 -0.00018 -0.00018 0.00090 0.00088 0.00088 0.28347 -0.87178 0.00052 0.00050 0.00050 -0.00248 -0.00241 -0.00241 -0.00019 0.00052 -0.00677 0.00044 -0.00001 0.03920 -0.00236 0.00003 -0.00018 0.00050 -0.00045 -0.00677 -0.00000 0.00244 0.03919 0.00002 -0.00018 0.00050 -0.00001 -0.00000 -0.00677 0.00003 0.00002 0.03919 0.00090 -0.00248 0.03920 -0.00236 0.00003 -0.22559 0.01300 -0.00016 0.00088 -0.00241 0.00244 0.03919 0.00002 -0.01334 -0.22554 -0.00010 0.00088 -0.00241 0.00003 0.00002 0.03919 -0.00016 -0.00010 -0.22556 Augmentation waves occupancies Rhoij: Atom # 1 - 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Atom # 1 - Component magn (x) === REAL PART: -0.00017 -0.00141 -0.00001 -0.00002 -0.00002 0.00003 0.00004 0.00003 -0.00006 -0.00003 0.00005 -0.00005 ... -0.00141 0.00450 0.00194 0.00196 0.00200 -0.00169 -0.00167 -0.00165 0.00005 0.00082 -0.00029 -0.00053 ... -0.00001 0.00194 -0.00006 0.00000 0.00000 -0.00029 0.00000 -0.00001 -0.00010 -0.00010 0.00004 0.00022 ... -0.00002 0.00196 0.00000 -0.00005 -0.00001 0.00000 -0.00030 0.00011 0.00002 -0.00014 -0.00010 0.00000 ... -0.00002 0.00200 0.00000 -0.00001 -0.00006 -0.00003 -0.00018 -0.00029 0.00008 0.00013 0.00007 -0.00009 ... 0.00003 -0.00169 -0.00029 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00015 0.00016 -0.00015 -0.00031 ... 0.00004 -0.00167 0.00000 -0.00030 -0.00018 0.00001 0.00001 0.00001 -0.00001 0.00022 0.00033 0.00001 ... 0.00003 -0.00165 -0.00001 0.00011 -0.00029 0.00001 0.00001 0.00002 -0.00009 -0.00020 -0.00019 0.00014 ... -0.00006 0.00005 -0.00010 0.00002 0.00008 0.00015 -0.00001 -0.00009 0.05479 -0.00261 0.00940 0.01510 ... -0.00003 0.00082 -0.00010 -0.00014 0.00013 0.00016 0.00022 -0.00020 -0.00261 0.03620 0.00080 0.00639 ... 0.00005 -0.00029 0.00004 -0.00010 0.00007 -0.00015 0.00033 -0.00019 0.00940 0.00080 0.05358 -0.00916 ... -0.00005 -0.00053 0.00022 0.00000 -0.00009 -0.00031 0.00001 0.00014 0.01510 0.00639 -0.00916 0.03499 ... ... only 12 components have been written... === IMAGINARY PART: 0.00000 0.00007 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00004 -0.00001 -0.00004 0.00001 ... -0.00007 0.00000 0.00011 0.00013 0.00012 -0.00005 -0.00008 -0.00007 -0.00011 -0.00018 0.00003 0.00020 ... -0.00000 -0.00011 0.00000 -0.00139 0.00000 -0.00002 -0.00655 0.00001 0.00014 -0.00003 -0.00050 -0.00009 ... -0.00000 -0.00013 0.00139 0.00000 0.00000 0.00658 0.00001 0.00000 0.00010 0.00013 0.00085 -0.00010 ... -0.00000 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00005 0.00001 -0.00041 0.00026 ... 0.00001 0.00005 0.00002 -0.00658 0.00000 0.00000 0.00021 -0.00000 -0.00018 0.00008 0.00054 0.00015 ... 0.00000 0.00008 0.00655 -0.00001 -0.00001 -0.00021 0.00000 -0.00000 -0.00015 -0.00018 -0.00106 0.00017 ... 0.00001 0.00007 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00002 0.00057 -0.00037 ... 0.00004 0.00011 -0.00014 -0.00010 0.00005 0.00018 0.00015 -0.00009 0.00000 -0.01379 -0.00151 0.01693 ... 0.00001 0.00018 0.00003 -0.00013 -0.00001 -0.00008 0.00018 0.00002 0.01379 0.00000 0.01328 -0.02326 ... 0.00004 -0.00003 0.00050 -0.00085 0.00041 -0.00054 0.00106 -0.00057 0.00151 -0.01328 0.00000 -0.00354 ... -0.00001 -0.00020 0.00009 0.00010 -0.00026 -0.00015 -0.00017 0.00037 -0.01693 0.02326 0.00354 0.00000 ... ... only 12 components have been written... Atom # 1 - Component magn (y) === REAL PART: -0.00013 -0.00120 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00006 0.00010 0.00001 ... -0.00120 0.00370 -0.00085 -0.00085 -0.00077 0.00070 0.00073 0.00074 0.00013 -0.00053 -0.00014 -0.00024 ... 0.00001 -0.00085 0.00004 -0.00002 0.00000 -0.00019 -0.00017 -0.00000 -0.00010 0.00011 -0.00002 0.00010 ... 0.00001 -0.00085 -0.00002 0.00004 0.00000 0.00012 -0.00019 0.00001 -0.00012 -0.00006 0.00005 0.00020 ... 0.00001 -0.00077 0.00000 0.00000 0.00003 0.00002 0.00001 -0.00022 0.00013 -0.00001 -0.00003 -0.00021 ... -0.00001 0.00070 -0.00019 0.00012 0.00002 0.00003 -0.00000 -0.00000 0.00013 -0.00016 0.00006 -0.00015 ... -0.00001 0.00073 -0.00017 -0.00019 0.00001 -0.00000 0.00003 -0.00001 0.00017 0.00010 -0.00015 -0.00029 ... -0.00001 0.00074 -0.00000 0.00001 -0.00022 -0.00000 -0.00001 0.00003 -0.00019 0.00001 0.00009 0.00031 ... -0.00000 0.00013 -0.00010 -0.00012 0.00013 0.00013 0.00017 -0.00019 0.03306 -0.00264 -0.00079 0.01146 ... -0.00006 -0.00053 0.00011 -0.00006 -0.00001 -0.00016 0.00010 0.00001 -0.00264 0.02981 -0.00868 0.00378 ... 0.00010 -0.00014 -0.00002 0.00005 -0.00003 0.00006 -0.00015 0.00009 -0.00079 -0.00868 0.03867 0.00182 ... 0.00001 -0.00024 0.00010 0.00020 -0.00021 -0.00015 -0.00029 0.00031 0.01146 0.00378 0.00182 0.02730 ... ... only 12 components have been written... === IMAGINARY PART: 0.00000 0.00015 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00004 0.00004 -0.00001 0.00004 ... -0.00015 0.00000 0.00034 0.00034 0.00032 -0.00017 -0.00020 -0.00015 0.00043 0.00017 0.00011 0.00023 ... -0.00001 -0.00034 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00008 0.00004 -0.00109 0.00012 ... -0.00000 -0.00034 -0.00000 0.00000 -0.00139 -0.00001 -0.00000 -0.00659 -0.00002 -0.00002 0.00213 0.00014 ... -0.00001 -0.00032 0.00001 0.00139 0.00000 0.00002 0.00657 -0.00001 0.00021 0.00016 -0.00108 0.00005 ... 0.00001 0.00017 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00010 -0.00003 0.00140 -0.00021 ... 0.00000 0.00020 0.00000 0.00000 -0.00657 0.00000 0.00000 0.00021 -0.00000 0.00004 -0.00264 -0.00020 ... 0.00001 0.00015 0.00000 0.00659 0.00001 -0.00000 -0.00021 0.00000 -0.00029 -0.00025 0.00139 -0.00007 ... 0.00004 -0.00043 -0.00008 0.00002 -0.00021 0.00010 0.00000 0.00029 0.00000 -0.02508 -0.00823 -0.00021 ... -0.00004 -0.00017 -0.00004 0.00002 -0.00016 0.00003 -0.00004 0.00025 0.02508 0.00000 -0.00233 -0.01244 ... 0.00001 -0.00011 0.00109 -0.00213 0.00108 -0.00140 0.00264 -0.00139 0.00823 0.00233 0.00000 0.01275 ... -0.00004 -0.00023 -0.00012 -0.00014 -0.00005 0.00021 0.00020 0.00007 0.00021 0.01244 -0.01275 0.00000 ... ... only 12 components have been written... Atom # 1 - Component magn (z) === REAL PART: -0.00280 -0.02492 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00047 -0.00089 0.00141 -0.00011 ... -0.02492 0.06965 -0.00054 -0.00053 -0.00045 0.00055 0.00054 0.00058 0.00161 0.00332 -0.00437 -0.00183 ... 0.00001 -0.00054 -0.00013 0.00004 0.00001 -0.00466 0.00003 -0.00005 -0.00002 0.00006 0.00005 -0.00001 ... 0.00002 -0.00053 0.00004 -0.00004 0.00003 0.00001 -0.00465 0.00000 0.00000 0.00001 -0.00008 0.00002 ... 0.00001 -0.00045 0.00001 0.00003 -0.00014 -0.00004 0.00002 -0.00464 -0.00007 -0.00010 0.00004 -0.00006 ... -0.00000 0.00055 -0.00466 0.00001 -0.00004 0.00046 0.00007 0.00005 -0.00007 -0.00012 0.00008 0.00001 ... -0.00000 0.00054 0.00003 -0.00465 0.00002 0.00007 0.00040 0.00002 -0.00002 -0.00010 -0.00017 -0.00009 ... -0.00000 0.00058 -0.00005 0.00000 -0.00464 0.00005 0.00002 0.00046 -0.00002 0.00008 0.00009 -0.00002 ... -0.00047 0.00161 -0.00002 0.00000 -0.00007 -0.00007 -0.00002 -0.00002 0.86007 -0.04509 0.00392 0.25417 ... -0.00089 0.00332 0.00006 0.00001 -0.00010 -0.00012 -0.00010 0.00008 -0.04509 0.62280 -0.02625 0.09356 ... 0.00141 -0.00437 0.00005 -0.00008 0.00004 0.00008 -0.00017 0.00009 0.00392 -0.02625 0.94840 -0.00599 ... -0.00011 -0.00183 -0.00001 0.00002 -0.00006 0.00001 -0.00009 -0.00002 0.25417 0.09356 -0.00599 0.57237 ... ... only 12 components have been written... === IMAGINARY PART: 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00037 0.00038 0.00005 0.00062 ... -0.00000 0.00000 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00052 -0.00115 0.00007 0.00043 ... 0.00000 0.00002 0.00000 0.00001 0.00138 0.00001 0.00002 0.00653 -0.00000 0.00004 0.00012 0.00006 ... 0.00000 0.00004 -0.00001 0.00000 -0.00007 -0.00002 -0.00000 -0.00012 -0.00005 -0.00003 -0.00008 0.00006 ... -0.00000 -0.00000 -0.00138 0.00007 0.00000 -0.00654 0.00011 -0.00001 0.00000 -0.00003 0.00009 -0.00005 ... -0.00000 -0.00001 -0.00001 0.00002 0.00654 0.00000 -0.00000 -0.00021 0.00000 -0.00001 -0.00007 -0.00003 ... 0.00000 -0.00000 -0.00002 0.00000 -0.00011 0.00000 0.00000 -0.00000 0.00004 -0.00000 0.00018 -0.00006 ... -0.00000 -0.00001 -0.00653 0.00012 0.00001 0.00021 0.00000 0.00000 -0.00001 0.00003 -0.00006 0.00006 ... 0.00037 0.00052 0.00000 0.00005 -0.00000 -0.00000 -0.00004 0.00001 0.00000 -0.23117 -0.01571 0.01070 ... -0.00038 0.00115 -0.00004 0.00003 0.00003 0.00001 0.00000 -0.00003 0.23117 0.00000 -0.01302 -0.39283 ... -0.00005 -0.00007 -0.00012 0.00008 -0.00009 0.00007 -0.00018 0.00006 0.01571 0.01302 0.00000 -0.02873 ... -0.00062 -0.00043 -0.00006 -0.00006 0.00005 0.00003 0.00006 -0.00006 -0.01070 0.39283 0.02873 0.00000 ... ... only 12 components have been written... 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0.01379 0.00000 0.01328 -0.02326 0.01741 -0.00014 0.00010 -0.00349 0.00015 -0.00229 0.00151 -0.01328 0.00000 -0.00354 -0.00118 -0.00001 0.00232 -0.00003 0.00002 0.00001 -0.01693 0.02326 0.00354 0.00000 -0.00199 0.00143 -0.00027 -0.00014 0.00004 0.00017 -0.00368 -0.01741 0.00118 0.00199 0.00000 0.00014 0.00133 0.00005 -0.00002 0.00009 0.00011 0.00014 0.00001 -0.00143 -0.00014 0.00000 -0.00000 -0.00001 0.00008 0.00002 -0.00012 -0.00010 -0.00232 0.00027 -0.00133 0.00000 0.00000 0.00022 -0.00001 0.00013 -0.00007 0.00349 0.00003 0.00014 -0.00005 0.00001 -0.00022 0.00000 -0.00001 0.00000 0.00141 -0.00015 -0.00002 -0.00004 0.00002 -0.00008 0.00001 0.00001 0.00000 -0.00000 0.00043 0.00229 -0.00001 -0.00017 -0.00009 -0.00002 -0.00013 -0.00000 0.00000 0.00000 Atom # 6 - L=2 ONLY - Component magn (y) === REAL PART: -0.03306 0.00264 0.00079 -0.01146 -0.00083 0.00180 0.00002 -0.00005 -0.00024 0.00014 0.00264 -0.02981 0.00868 -0.00378 -0.00503 -0.00001 0.00148 -0.00028 0.00010 -0.00013 0.00079 0.00868 -0.03867 -0.00182 -0.00131 -0.00003 0.00120 0.00355 -0.00003 0.00005 -0.01146 -0.00378 -0.00182 -0.02730 -0.00121 0.00067 -0.00001 0.00004 0.00157 -0.00001 -0.00083 -0.00503 -0.00131 -0.00121 -0.03820 0.00016 0.00062 -0.00003 0.00001 0.00349 0.00180 -0.00001 -0.00003 0.00067 0.00016 -0.00010 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00148 0.00120 -0.00001 0.00062 0.00000 -0.00008 -0.00007 -0.00001 -0.00004 -0.00005 -0.00028 0.00355 0.00004 -0.00003 0.00001 -0.00007 -0.00031 -0.00001 0.00000 -0.00024 0.00010 -0.00003 0.00157 0.00001 -0.00002 -0.00001 -0.00001 -0.00008 -0.00000 0.00014 -0.00013 0.00005 -0.00001 0.00349 -0.00001 -0.00004 0.00000 -0.00000 -0.00031 === IMAGINARY PART: 0.00000 -0.02508 -0.00823 -0.00021 0.00161 -0.00006 0.00148 0.00001 0.00002 -0.00004 0.02508 0.00000 -0.00233 -0.01244 0.00247 -0.00142 0.00001 0.00010 0.00000 -0.00017 0.00823 0.00233 0.00000 0.01275 0.00006 0.00003 -0.00005 -0.00006 -0.00232 0.00001 0.00021 0.01244 -0.01275 0.00000 0.01509 0.00009 -0.00019 0.00349 -0.00004 -0.00217 -0.00161 -0.00247 -0.00006 -0.01509 0.00000 0.00004 0.00005 -0.00001 0.00131 0.00004 0.00006 0.00142 -0.00003 -0.00009 -0.00004 0.00000 -0.00008 -0.00002 -0.00000 0.00000 -0.00148 -0.00001 0.00005 0.00019 -0.00005 0.00008 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00010 0.00006 -0.00349 0.00001 0.00002 0.00001 0.00000 0.00022 0.00000 -0.00002 -0.00000 0.00232 0.00004 -0.00131 0.00000 -0.00001 -0.00022 0.00000 0.00013 0.00004 0.00017 -0.00001 0.00217 -0.00004 -0.00000 0.00000 -0.00000 -0.00013 0.00000 Atom # 6 - L=2 ONLY - Component magn (z) === REAL PART: -0.86007 0.04509 -0.00392 -0.25417 0.00035 0.04890 -0.00063 -0.00082 0.00464 -0.00023 0.04509 -0.62280 0.02625 -0.09356 -0.04458 -0.00048 0.04336 -0.00036 0.00135 0.00024 -0.00392 0.02625 -0.94840 0.00599 -0.00244 -0.00069 0.00054 0.08390 -0.00042 0.00039 -0.25417 -0.09356 0.00599 -0.57237 0.00120 0.00324 0.00138 -0.00004 0.04329 -0.00016 0.00035 -0.04458 -0.00244 0.00120 -0.93813 0.00000 -0.00106 0.00039 -0.00029 0.08740 0.04890 -0.00048 -0.00069 0.00324 0.00000 -0.00278 0.00007 0.00031 -0.00050 0.00005 -0.00063 0.04336 0.00054 0.00138 -0.00106 0.00007 -0.00230 -0.00008 -0.00020 0.00020 -0.00082 -0.00036 0.08390 -0.00004 0.00039 0.00031 -0.00008 -0.00872 -0.00005 -0.00005 0.00464 0.00135 -0.00042 0.04329 -0.00029 -0.00050 -0.00020 -0.00005 -0.00226 -0.00008 -0.00023 0.00024 0.00039 -0.00016 0.08740 0.00005 0.00020 -0.00005 -0.00008 -0.00938 === IMAGINARY PART: 0.00000 -0.23117 -0.01571 0.01070 0.02491 -0.00015 0.00192 0.00085 0.00037 0.00024 0.23117 0.00000 -0.01302 -0.39283 0.00660 -0.00019 0.00067 0.00041 0.00331 -0.00049 0.01571 0.01302 0.00000 -0.02873 -0.00077 -0.00006 -0.00026 -0.00006 0.00026 0.00000 -0.01070 0.39283 0.02873 0.00000 -0.04442 0.00012 -0.00419 -0.00153 -0.00054 0.00219 -0.02491 -0.00660 0.00077 0.04442 0.00000 -0.00191 -0.00015 0.00001 -0.00034 -0.00004 0.00015 0.00019 0.00006 -0.00012 0.00191 0.00000 -0.00002 -0.00002 -0.00000 -0.00014 -0.00192 -0.00067 0.00026 0.00419 0.00015 0.00002 0.00000 -0.00004 -0.00015 -0.00001 -0.00085 -0.00041 0.00006 0.00153 -0.00001 0.00002 0.00004 0.00000 -0.00006 0.00001 -0.00037 -0.00331 -0.00026 0.00054 0.00034 0.00000 0.00015 0.00006 0.00000 -0.00009 -0.00024 0.00049 -0.00000 -0.00219 0.00004 0.00014 0.00001 -0.00001 0.00009 0.00000 ---------- LDA+U DATA --------------------------------------------------- ====== For Atom 1, occupations for correlated orbitals. lpawu = 2 => On atom 1, for lpawu, local Mag. x is 0.21396648E+00 local Mag. y is 0.15125602E+00 local Mag. z is 0.35848697E+01 norm of Mag. is 0.35944333E+01 (along mag axis) occ. for majority spin is = 4.68927 (along mag axis) occ. for minority spin is = 1.09484 == Occupation matrix for correlated orbitals: Occupation matrix for component up-up ( 0.92633, 0.00000) ( -0.00070, 0.00101) ( -0.00139, 0.00006) ( 0.00307, -0.00045) ( -0.00017, -0.00020) ( ( -0.00070, -0.00101) ( 0.92534, 0.00000) ( 0.00061, -0.00056) ( 0.00122, 0.00080) ( -0.00106, -0.00059) ( ( -0.00139, -0.00006) ( 0.00061, 0.00056) ( 0.95296, 0.00000) ( 0.00039, -0.00049) ( 0.00011, 0.00002) ( ( 0.00307, 0.00045) ( 0.00122, -0.00080) ( 0.00039, 0.00049) ( 0.92498, 0.00000) ( 0.00029, -0.00048) ( ( -0.00017, 0.00020) ( -0.00106, 0.00059) ( 0.00011, -0.00002) ( 0.00029, 0.00048) ( 0.95489, 0.00000) ( Occupation matrix for component dwn-dwn ( 0.15442, 0.00000) ( 0.03877, 0.20235) ( -0.00423, 0.01393) ( -0.21992, -0.00968) ( 0.00022, -0.02124) ( ( 0.03877, -0.20235) ( 0.36248, 0.00000) ( 0.02332, 0.01094) ( -0.08083, 0.34393) ( -0.03946, -0.00640) ( ( -0.00423, -0.01393) ( 0.02332, -0.01094) ( 0.08397, 0.00000) ( 0.00567, 0.02493) ( -0.00223, 0.00068) ( ( -0.21992, 0.00968) ( -0.08083, -0.34393) ( 0.00567, -0.02493) ( 0.40599, 0.00000) ( 0.00139, 0.03876) ( ( 0.00022, 0.02124) ( -0.03946, 0.00640) ( -0.00223, -0.00068) ( 0.00139, -0.03876) ( 0.09275, 0.00000) ( Occupation matrix for component up-dwn ( 0.02457, -0.01482) ( -0.01237, -0.00487) ( 0.00048, -0.00031) ( 0.00655, 0.00268) ( 0.00062, 0.00127) ( ( 0.01014, 0.00717) ( 0.01643, -0.01332) ( -0.00067, 0.01016) ( -0.00263, -0.01181) ( 0.00108, 0.00577) ( ( 0.00764, 0.00102) ( 0.00140, -0.00288) ( 0.02461, -0.01773) ( 0.00244, -0.00236) ( -0.00005, -0.00108) ( ( 0.00673, -0.01274) ( 0.00821, 0.00850) ( -0.01014, 0.00077) ( 0.01589, -0.01225) ( 0.00541, -0.00141) ( ( -0.00081, -0.00207) ( -0.00111, -0.01028) ( -0.00010, -0.00006) ( -0.00859, 0.00036) ( 0.02548, -0.01752) ( Occupation matrix for component dwn-up ( 0.02457, 0.01482) ( 0.01014, -0.00717) ( 0.00764, -0.00102) ( 0.00673, 0.01274) ( -0.00081, 0.00207) ( ( -0.01237, 0.00487) ( 0.01643, 0.01332) ( 0.00140, 0.00288) ( 0.00821, -0.00850) ( -0.00111, 0.01028) ( ( 0.00048, 0.00031) ( -0.00067, -0.01016) ( 0.02461, 0.01773) ( -0.01014, -0.00077) ( -0.00010, 0.00006) ( ( 0.00655, -0.00268) ( -0.00263, 0.01181) ( 0.00244, 0.00236) ( 0.01589, 0.01225) ( -0.00859, -0.00036) ( ( 0.00062, -0.00127) ( 0.00108, -0.00577) ( -0.00005, 0.00108) ( 0.00541, 0.00141) ( 0.02548, 0.01752) ( == Occupation matrix in the complex harmonics basis for component up-up ( 0.94080, 0.00000) ( 0.00031, 0.00281) ( 0.00004, -0.00100) ( -0.00043, -0.00074) ( 0.01428, -0.00017) ( ( 0.00031, -0.00281) ( 0.92436, 0.00000) ( 0.00067, 0.00078) ( 0.00018, -0.00122) ( 0.00057, 0.00127) ( ( 0.00004, 0.00100) ( 0.00067, -0.00078) ( 0.95296, 0.00000) ( 0.00012, -0.00009) ( 0.00012, -0.00097) ( ( -0.00043, 0.00074) ( 0.00018, 0.00122) ( 0.00012, 0.00009) ( 0.92596, 0.00000) ( 0.00072, -0.00132) ( ( 0.01428, 0.00017) ( 0.00057, -0.00127) ( 0.00012, 0.00097) ( 0.00072, 0.00132) ( 0.94041, 0.00000) ( == Occupation matrix in the complex harmonics basis for component dwn-dwn ( 0.14483, 0.00000) ( 0.02812, -0.00844) ( -0.01142, -0.00347) ( 0.01705, 0.25025) ( -0.03084, 0.00022) ( ( 0.02812, 0.00844) ( 0.04031, 0.00000) ( -0.00373, -0.00114) ( -0.02176, 0.08083) ( -0.02033, -0.00914) ( ( -0.01142, 0.00347) ( -0.00373, 0.00114) ( 0.08397, 0.00000) ( -0.01174, -0.03412) ( 0.00828, -0.00251) ( ( 0.01705, -0.25025) ( -0.02176, -0.08083) ( -0.01174, 0.03412) ( 0.72817, 0.00000) ( -0.01204, 0.17202) ( ( -0.03084, -0.00022) ( -0.02033, 0.00914) ( 0.00828, 0.00251) ( -0.01204, -0.17202) ( 0.10234, 0.00000) ( == Occupation matrix in the complex harmonics basis for component up-dwn ( 0.02335, -0.01546) ( -0.01696, 0.00158) ( 0.00015, 0.00030) ( -0.00569, -0.00534) ( 0.00085, -0.00144) ( ( -0.00148, 0.00006) ( 0.02632, -0.01821) ( -0.01436, 0.00007) ( -0.00139, -0.00332) ( 0.00112, -0.00038) ( ( 0.00069, -0.00616) ( -0.00032, -0.00265) ( 0.02461, -0.01773) ( -0.00376, 0.00068) ( -0.00076, 0.00464) ( ( 0.00585, 0.00820) ( 0.00192, 0.00226) ( -0.00001, -0.00101) ( 0.00600, -0.00736) ( -0.01704, -0.00570) ( ( 0.00005, -0.00125) ( -0.00191, -0.00011) ( -0.00029, -0.00039) ( 0.00400, 0.00609) ( 0.02670, -0.01688) ( == Occupation matrix in the complex harmonics basis for component dwn-up ( 0.02335, 0.01546) ( -0.00148, -0.00006) ( 0.00069, 0.00616) ( 0.00585, -0.00820) ( 0.00005, 0.00125) ( ( -0.01696, -0.00158) ( 0.02632, 0.01821) ( -0.00032, 0.00265) ( 0.00192, -0.00226) ( -0.00191, 0.00011) ( ( 0.00015, -0.00030) ( -0.01436, -0.00007) ( 0.02461, 0.01773) ( -0.00001, 0.00101) ( -0.00029, 0.00039) ( ( -0.00569, 0.00534) ( -0.00139, 0.00332) ( -0.00376, -0.00068) ( 0.00600, 0.00736) ( 0.00400, -0.00609) ( ( 0.00085, 0.00144) ( 0.00112, 0.00038) ( -0.00076, -0.00464) ( -0.01704, 0.00570) ( 0.02670, 0.01688) ( == Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis ( 0.774, 0.000) ( -0.010, -0.005) ( -0.003, 0.030) ( -0.009, -0.002) ( -0.008, 0.018) ( -0.350, -0.002) ( 0.006, 0.003) ( -0.003, 0.027) ( -0.003, -0.002) ( -0.014, 0.000) ( ( -0.010, 0.005) ( 0.602, -0.000) ( -0.014, -0.021) ( 0.004, -0.002) ( -0.006, 0.002) ( -0.020, 0.014) ( -0.409, -0.000) ( 0.008, -0.004) ( 0.002, 0.001) ( -0.001, -0.001) ( ( -0.003, -0.030) ( -0.014, 0.021) ( 0.822, 0.000) ( -0.010, 0.114) ( 0.013, -0.190) ( -0.017, -0.053) ( -0.020, 0.031) ( -0.111, -0.001) ( 0.000, 0.063) ( 0.003, -0.004) ( ( -0.009, 0.002) ( 0.004, 0.002) ( -0.010, -0.114) ( 0.281, 0.000) ( -0.030, -0.004) ( -0.017, 0.007) ( 0.006, 0.002) ( -0.009, -0.098) ( -0.340, 0.006) ( 0.024, 0.016) ( ( -0.008, -0.018) ( -0.006, -0.002) ( 0.013, 0.190) ( -0.030, 0.004) ( 0.145, 0.000) ( 0.036, -0.001) ( -0.010, -0.003) ( 0.011, 0.163) ( -0.009, -0.007) ( 0.000, 0.001) ( ( -0.350, 0.002) ( -0.020, -0.014) ( -0.017, 0.053) ( -0.017, -0.007) ( 0.036, 0.001) ( 0.207, 0.000) ( 0.012, 0.010) ( -0.014, 0.046) ( -0.007, -0.006) ( 0.005, 0.000) ( ( 0.006, -0.003) ( -0.409, 0.000) ( -0.020, -0.031) ( 0.006, -0.002) ( -0.010, 0.003) ( 0.012, -0.010) ( 0.406, -0.000) ( 0.009, -0.007) ( 0.003, -0.001) ( 0.000, 0.001) ( ( -0.003, -0.027) ( 0.008, 0.004) ( -0.111, 0.001) ( -0.009, 0.098) ( 0.011, -0.163) ( -0.014, -0.046) ( 0.009, 0.007) ( 0.859, 0.000) ( -0.000, 0.054) ( 0.003, -0.005) ( ( -0.003, 0.002) ( 0.002, -0.001) ( 0.000, -0.063) ( -0.340, -0.006) ( -0.009, 0.007) ( -0.007, 0.006) ( 0.003, 0.001) ( -0.000, -0.054) ( 0.748, 0.000) ( 0.013, 0.006) ( ( -0.014, -0.000) ( -0.001, 0.001) ( 0.003, 0.004) ( 0.024, -0.016) ( 0.000, -0.001) ( 0.005, -0.000) ( 0.000, -0.001) ( 0.003, 0.005) ( 0.013, -0.006) ( 0.940, 0.000) ( ====== For Atom 2, occupations for correlated orbitals. lpawu = 2 => On atom 2, for lpawu, local Mag. x is -0.21396648E+00 local Mag. y is -0.15125602E+00 local Mag. z is -0.35848697E+01 norm of Mag. is 0.35944333E+01 (along mag axis) occ. for majority spin is = 4.68927 (along mag axis) occ. for minority spin is = 1.09484 == Occupation matrix for correlated orbitals: Occupation matrix for component up-up ( 0.15442, 0.00000) ( 0.03877, -0.20235) ( -0.00423, -0.01393) ( -0.21992, 0.00968) ( 0.00022, 0.02124) ( ( 0.03877, 0.20235) ( 0.36248, 0.00000) ( 0.02332, -0.01094) ( -0.08083, -0.34393) ( -0.03946, 0.00640) ( ( -0.00423, 0.01393) ( 0.02332, 0.01094) ( 0.08397, 0.00000) ( 0.00567, -0.02493) ( -0.00223, -0.00068) ( ( -0.21992, -0.00968) ( -0.08083, 0.34393) ( 0.00567, 0.02493) ( 0.40599, 0.00000) ( 0.00139, -0.03876) ( ( 0.00022, -0.02124) ( -0.03946, -0.00640) ( -0.00223, 0.00068) ( 0.00139, 0.03876) ( 0.09275, 0.00000) ( Occupation matrix for component dwn-dwn ( 0.92633, 0.00000) ( -0.00070, -0.00101) ( -0.00139, -0.00006) ( 0.00307, 0.00045) ( -0.00017, 0.00020) ( ( -0.00070, 0.00101) ( 0.92534, 0.00000) ( 0.00061, 0.00056) ( 0.00122, -0.00080) ( -0.00106, 0.00059) ( ( -0.00139, 0.00006) ( 0.00061, -0.00056) ( 0.95296, 0.00000) ( 0.00039, 0.00049) ( 0.00011, -0.00002) ( ( 0.00307, -0.00045) ( 0.00122, 0.00080) ( 0.00039, -0.00049) ( 0.92498, 0.00000) ( 0.00029, 0.00048) ( ( -0.00017, -0.00020) ( -0.00106, -0.00059) ( 0.00011, 0.00002) ( 0.00029, -0.00048) ( 0.95489, 0.00000) ( Occupation matrix for component up-dwn ( -0.02457, 0.01482) ( -0.01014, -0.00717) ( -0.00764, -0.00102) ( -0.00673, 0.01274) ( 0.00081, 0.00207) ( ( 0.01237, 0.00487) ( -0.01643, 0.01332) ( -0.00140, 0.00288) ( -0.00821, -0.00850) ( 0.00111, 0.01028) ( ( -0.00048, 0.00031) ( 0.00067, -0.01016) ( -0.02461, 0.01773) ( 0.01014, -0.00077) ( 0.00010, 0.00006) ( ( -0.00655, -0.00268) ( 0.00263, 0.01181) ( -0.00244, 0.00236) ( -0.01589, 0.01225) ( 0.00859, -0.00036) ( ( -0.00062, -0.00127) ( -0.00108, -0.00577) ( 0.00005, 0.00108) ( -0.00541, 0.00141) ( -0.02548, 0.01752) ( Occupation matrix for component dwn-up ( -0.02457, -0.01482) ( 0.01237, -0.00487) ( -0.00048, -0.00031) ( -0.00655, 0.00268) ( -0.00062, 0.00127) ( ( -0.01014, 0.00717) ( -0.01643, -0.01332) ( 0.00067, 0.01016) ( 0.00263, -0.01181) ( -0.00108, 0.00577) ( ( -0.00764, 0.00102) ( -0.00140, -0.00288) ( -0.02461, -0.01773) ( -0.00244, -0.00236) ( 0.00005, -0.00108) ( ( -0.00673, -0.01274) ( -0.00821, 0.00850) ( 0.01014, 0.00077) ( -0.01589, -0.01225) ( -0.00541, -0.00141) ( ( 0.00081, -0.00207) ( 0.00111, -0.01028) ( 0.00010, -0.00006) ( 0.00859, 0.00036) ( -0.02548, -0.01752) ( == Occupation matrix in the complex harmonics basis for component up-up ( 0.10234, 0.00000) ( 0.01204, -0.17202) ( 0.00828, -0.00251) ( 0.02033, 0.00914) ( -0.03084, 0.00022) ( ( 0.01204, 0.17202) ( 0.72817, 0.00000) ( 0.01174, 0.03412) ( -0.02176, 0.08083) ( -0.01705, -0.25025) ( ( 0.00828, 0.00251) ( 0.01174, -0.03412) ( 0.08397, 0.00000) ( 0.00373, 0.00114) ( -0.01142, -0.00347) ( ( 0.02033, -0.00914) ( -0.02176, -0.08083) ( 0.00373, -0.00114) ( 0.04031, 0.00000) ( -0.02812, 0.00844) ( ( -0.03084, -0.00022) ( -0.01705, 0.25025) ( -0.01142, 0.00347) ( -0.02812, -0.00844) ( 0.14483, 0.00000) ( == Occupation matrix in the complex harmonics basis for component dwn-dwn ( 0.94041, 0.00000) ( -0.00072, 0.00132) ( 0.00012, -0.00097) ( -0.00057, -0.00127) ( 0.01428, -0.00017) ( ( -0.00072, -0.00132) ( 0.92596, 0.00000) ( -0.00012, 0.00009) ( 0.00018, -0.00122) ( 0.00043, 0.00074) ( ( 0.00012, 0.00097) ( -0.00012, -0.00009) ( 0.95296, 0.00000) ( -0.00067, -0.00078) ( 0.00004, -0.00100) ( ( -0.00057, 0.00127) ( 0.00018, 0.00122) ( -0.00067, 0.00078) ( 0.92436, 0.00000) ( -0.00031, -0.00281) ( ( 0.01428, 0.00017) ( 0.00043, -0.00074) ( 0.00004, 0.00100) ( -0.00031, 0.00281) ( 0.94080, 0.00000) ( == Occupation matrix in the complex harmonics basis for component up-dwn ( -0.02670, 0.01688) ( -0.01704, -0.00570) ( 0.00076, -0.00464) ( 0.00112, -0.00038) ( -0.00085, 0.00144) ( ( 0.00400, 0.00609) ( -0.00600, 0.00736) ( -0.00376, 0.00068) ( 0.00139, 0.00332) ( -0.00569, -0.00534) ( ( 0.00029, 0.00039) ( -0.00001, -0.00101) ( -0.02461, 0.01773) ( -0.01436, 0.00007) ( -0.00015, -0.00030) ( ( -0.00191, -0.00011) ( -0.00192, -0.00226) ( -0.00032, -0.00265) ( -0.02632, 0.01821) ( -0.01696, 0.00158) ( ( -0.00005, 0.00125) ( 0.00585, 0.00820) ( -0.00069, 0.00616) ( -0.00148, 0.00006) ( -0.02335, 0.01546) ( == Occupation matrix in the complex harmonics basis for component dwn-up ( -0.02670, -0.01688) ( 0.00400, -0.00609) ( 0.00029, -0.00039) ( -0.00191, 0.00011) ( -0.00005, -0.00125) ( ( -0.01704, 0.00570) ( -0.00600, -0.00736) ( -0.00001, 0.00101) ( -0.00192, 0.00226) ( 0.00585, -0.00820) ( ( 0.00076, 0.00464) ( -0.00376, -0.00068) ( -0.02461, -0.01773) ( -0.00032, 0.00265) ( -0.00069, -0.00616) ( ( 0.00112, 0.00038) ( 0.00139, -0.00332) ( -0.01436, -0.00007) ( -0.02632, -0.01821) ( -0.00148, -0.00006) ( ( -0.00085, -0.00144) ( -0.00569, 0.00534) ( -0.00015, 0.00030) ( -0.01696, -0.00158) ( -0.02335, -0.01546) ( == Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis ( 0.281, 0.000) ( 0.010, -0.114) ( 0.004, -0.002) ( 0.009, 0.002) ( 0.024, -0.016) ( 0.340, 0.006) ( -0.009, 0.098) ( -0.006, 0.002) ( -0.017, -0.007) ( 0.030, -0.004) ( ( 0.010, 0.114) ( 0.822, 0.000) ( 0.014, 0.021) ( -0.003, 0.030) ( -0.003, -0.004) ( 0.000, -0.063) ( 0.111, -0.001) ( -0.020, -0.031) ( 0.017, -0.053) ( 0.013, 0.190) ( ( 0.004, 0.002) ( 0.014, -0.021) ( 0.602, 0.000) ( 0.010, 0.005) ( -0.001, 0.001) ( -0.002, 0.001) ( 0.008, 0.004) ( 0.409, -0.000) ( -0.020, -0.014) ( 0.006, 0.002) ( ( 0.009, -0.002) ( -0.003, -0.030) ( 0.010, -0.005) ( 0.774, 0.000) ( 0.014, 0.000) ( -0.003, 0.002) ( 0.003, 0.027) ( 0.006, -0.003) ( 0.350, -0.002) ( -0.008, -0.018) ( ( 0.024, 0.016) ( -0.003, 0.004) ( -0.001, -0.001) ( 0.014, -0.000) ( 0.940, 0.000) ( -0.013, -0.006) ( 0.003, -0.005) ( -0.000, -0.001) ( 0.005, 0.000) ( -0.000, -0.001) ( ( 0.340, -0.006) ( 0.000, 0.063) ( -0.002, -0.001) ( -0.003, -0.002) ( -0.013, 0.006) ( 0.748, 0.000) ( 0.000, -0.054) ( 0.003, -0.001) ( 0.007, 0.006) ( -0.009, -0.007) ( ( -0.009, -0.098) ( 0.111, 0.001) ( 0.008, -0.004) ( 0.003, -0.027) ( 0.003, 0.005) ( 0.000, 0.054) ( 0.859, 0.000) ( -0.009, 0.007) ( -0.014, 0.046) ( -0.011, -0.163) ( ( -0.006, -0.002) ( -0.020, 0.031) ( 0.409, 0.000) ( 0.006, 0.003) ( -0.000, 0.001) ( 0.003, 0.001) ( -0.009, -0.007) ( 0.406, 0.000) ( -0.012, -0.010) ( -0.010, -0.003) ( ( -0.017, 0.007) ( 0.017, 0.053) ( -0.020, 0.014) ( 0.350, 0.002) ( 0.005, -0.000) ( 0.007, -0.006) ( -0.014, -0.046) ( -0.012, 0.010) ( 0.207, 0.000) ( -0.036, 0.001) ( ( 0.030, 0.004) ( 0.013, -0.190) ( 0.006, -0.002) ( -0.008, 0.018) ( -0.000, 0.001) ( -0.009, 0.007) ( -0.011, 0.163) ( -0.010, 0.003) ( -0.036, -0.001) ( 0.145, 0.000) ( ====== For Atom 3, occupations for correlated orbitals. lpawu = 2 => On atom 3, for lpawu, local Mag. x is 0.21396648E+00 local Mag. y is 0.15125602E+00 local Mag. z is 0.35848697E+01 norm of Mag. is 0.35944333E+01 (along mag axis) occ. for majority spin is = 4.68927 (along mag axis) occ. for minority spin is = 1.09484 == Occupation matrix for correlated orbitals: Occupation matrix for component up-up ( 0.92633, 0.00000) ( -0.00070, 0.00101) ( -0.00139, 0.00006) ( 0.00307, -0.00045) ( -0.00017, -0.00020) ( ( -0.00070, -0.00101) ( 0.92534, 0.00000) ( 0.00061, -0.00056) ( 0.00122, 0.00080) ( -0.00106, -0.00059) ( ( -0.00139, -0.00006) ( 0.00061, 0.00056) ( 0.95296, 0.00000) ( 0.00039, -0.00049) ( 0.00011, 0.00002) ( ( 0.00307, 0.00045) ( 0.00122, -0.00080) ( 0.00039, 0.00049) ( 0.92498, 0.00000) ( 0.00029, -0.00048) ( ( -0.00017, 0.00020) ( -0.00106, 0.00059) ( 0.00011, -0.00002) ( 0.00029, 0.00048) ( 0.95489, 0.00000) ( Occupation matrix for component dwn-dwn ( 0.15442, 0.00000) ( 0.03877, 0.20235) ( -0.00423, 0.01393) ( -0.21992, -0.00968) ( 0.00022, -0.02124) ( ( 0.03877, -0.20235) ( 0.36248, 0.00000) ( 0.02332, 0.01094) ( -0.08083, 0.34393) ( -0.03946, -0.00640) ( ( -0.00423, -0.01393) ( 0.02332, -0.01094) ( 0.08397, 0.00000) ( 0.00567, 0.02493) ( -0.00223, 0.00068) ( ( -0.21992, 0.00968) ( -0.08083, -0.34393) ( 0.00567, -0.02493) ( 0.40599, 0.00000) ( 0.00139, 0.03876) ( ( 0.00022, 0.02124) ( -0.03946, 0.00640) ( -0.00223, -0.00068) ( 0.00139, -0.03876) ( 0.09275, 0.00000) ( Occupation matrix for component up-dwn ( 0.02457, -0.01482) ( -0.01237, -0.00487) ( 0.00048, -0.00031) ( 0.00655, 0.00268) ( 0.00062, 0.00127) ( ( 0.01014, 0.00717) ( 0.01643, -0.01332) ( -0.00067, 0.01016) ( -0.00263, -0.01181) ( 0.00108, 0.00577) ( ( 0.00764, 0.00102) ( 0.00140, -0.00288) ( 0.02461, -0.01773) ( 0.00244, -0.00236) ( -0.00005, -0.00108) ( ( 0.00673, -0.01274) ( 0.00821, 0.00850) ( -0.01014, 0.00077) ( 0.01589, -0.01225) ( 0.00541, -0.00141) ( ( -0.00081, -0.00207) ( -0.00111, -0.01028) ( -0.00010, -0.00006) ( -0.00859, 0.00036) ( 0.02548, -0.01752) ( Occupation matrix for component dwn-up ( 0.02457, 0.01482) ( 0.01014, -0.00717) ( 0.00764, -0.00102) ( 0.00673, 0.01274) ( -0.00081, 0.00207) ( ( -0.01237, 0.00487) ( 0.01643, 0.01332) ( 0.00140, 0.00288) ( 0.00821, -0.00850) ( -0.00111, 0.01028) ( ( 0.00048, 0.00031) ( -0.00067, -0.01016) ( 0.02461, 0.01773) ( -0.01014, -0.00077) ( -0.00010, 0.00006) ( ( 0.00655, -0.00268) ( -0.00263, 0.01181) ( 0.00244, 0.00236) ( 0.01589, 0.01225) ( -0.00859, -0.00036) ( ( 0.00062, -0.00127) ( 0.00108, -0.00577) ( -0.00005, 0.00108) ( 0.00541, 0.00141) ( 0.02548, 0.01752) ( == Occupation matrix in the complex harmonics basis for component up-up ( 0.94080, 0.00000) ( 0.00031, 0.00281) ( 0.00004, -0.00100) ( -0.00043, -0.00074) ( 0.01428, -0.00017) ( ( 0.00031, -0.00281) ( 0.92436, 0.00000) ( 0.00067, 0.00078) ( 0.00018, -0.00122) ( 0.00057, 0.00127) ( ( 0.00004, 0.00100) ( 0.00067, -0.00078) ( 0.95296, 0.00000) ( 0.00012, -0.00009) ( 0.00012, -0.00097) ( ( -0.00043, 0.00074) ( 0.00018, 0.00122) ( 0.00012, 0.00009) ( 0.92596, 0.00000) ( 0.00072, -0.00132) ( ( 0.01428, 0.00017) ( 0.00057, -0.00127) ( 0.00012, 0.00097) ( 0.00072, 0.00132) ( 0.94041, 0.00000) ( == Occupation matrix in the complex harmonics basis for component dwn-dwn ( 0.14483, 0.00000) ( 0.02812, -0.00844) ( -0.01142, -0.00347) ( 0.01705, 0.25025) ( -0.03084, 0.00022) ( ( 0.02812, 0.00844) ( 0.04031, 0.00000) ( -0.00373, -0.00114) ( -0.02176, 0.08083) ( -0.02033, -0.00914) ( ( -0.01142, 0.00347) ( -0.00373, 0.00114) ( 0.08397, 0.00000) ( -0.01174, -0.03412) ( 0.00828, -0.00251) ( ( 0.01705, -0.25025) ( -0.02176, -0.08083) ( -0.01174, 0.03412) ( 0.72817, 0.00000) ( -0.01204, 0.17202) ( ( -0.03084, -0.00022) ( -0.02033, 0.00914) ( 0.00828, 0.00251) ( -0.01204, -0.17202) ( 0.10234, 0.00000) ( == Occupation matrix in the complex harmonics basis for component up-dwn ( 0.02335, -0.01546) ( -0.01696, 0.00158) ( 0.00015, 0.00030) ( -0.00569, -0.00534) ( 0.00085, -0.00144) ( ( -0.00148, 0.00006) ( 0.02632, -0.01821) ( -0.01436, 0.00007) ( -0.00139, -0.00332) ( 0.00112, -0.00038) ( ( 0.00069, -0.00616) ( -0.00032, -0.00265) ( 0.02461, -0.01773) ( -0.00376, 0.00068) ( -0.00076, 0.00464) ( ( 0.00585, 0.00820) ( 0.00192, 0.00226) ( -0.00001, -0.00101) ( 0.00600, -0.00736) ( -0.01704, -0.00570) ( ( 0.00005, -0.00125) ( -0.00191, -0.00011) ( -0.00029, -0.00039) ( 0.00400, 0.00609) ( 0.02670, -0.01688) ( == Occupation matrix in the complex harmonics basis for component dwn-up ( 0.02335, 0.01546) ( -0.00148, -0.00006) ( 0.00069, 0.00616) ( 0.00585, -0.00820) ( 0.00005, 0.00125) ( ( -0.01696, -0.00158) ( 0.02632, 0.01821) ( -0.00032, 0.00265) ( 0.00192, -0.00226) ( -0.00191, 0.00011) ( ( 0.00015, -0.00030) ( -0.01436, -0.00007) ( 0.02461, 0.01773) ( -0.00001, 0.00101) ( -0.00029, 0.00039) ( ( -0.00569, 0.00534) ( -0.00139, 0.00332) ( -0.00376, -0.00068) ( 0.00600, 0.00736) ( 0.00400, -0.00609) ( ( 0.00085, 0.00144) ( 0.00112, 0.00038) ( -0.00076, -0.00464) ( -0.01704, 0.00570) ( 0.02670, 0.01688) ( == Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis ( 0.774, 0.000) ( -0.010, -0.005) ( -0.003, 0.030) ( -0.009, -0.002) ( -0.008, 0.018) ( -0.350, -0.002) ( 0.006, 0.003) ( -0.003, 0.027) ( -0.003, -0.002) ( -0.014, 0.000) ( ( -0.010, 0.005) ( 0.602, -0.000) ( -0.014, -0.021) ( 0.004, -0.002) ( -0.006, 0.002) ( -0.020, 0.014) ( -0.409, -0.000) ( 0.008, -0.004) ( 0.002, 0.001) ( -0.001, -0.001) ( ( -0.003, -0.030) ( -0.014, 0.021) ( 0.822, 0.000) ( -0.010, 0.114) ( 0.013, -0.190) ( -0.017, -0.053) ( -0.020, 0.031) ( -0.111, -0.001) ( 0.000, 0.063) ( 0.003, -0.004) ( ( -0.009, 0.002) ( 0.004, 0.002) ( -0.010, -0.114) ( 0.281, 0.000) ( -0.030, -0.004) ( -0.017, 0.007) ( 0.006, 0.002) ( -0.009, -0.098) ( -0.340, 0.006) ( 0.024, 0.016) ( ( -0.008, -0.018) ( -0.006, -0.002) ( 0.013, 0.190) ( -0.030, 0.004) ( 0.145, 0.000) ( 0.036, -0.001) ( -0.010, -0.003) ( 0.011, 0.163) ( -0.009, -0.007) ( 0.000, 0.001) ( ( -0.350, 0.002) ( -0.020, -0.014) ( -0.017, 0.053) ( -0.017, -0.007) ( 0.036, 0.001) ( 0.207, 0.000) ( 0.012, 0.010) ( -0.014, 0.046) ( -0.007, -0.006) ( 0.005, 0.000) ( ( 0.006, -0.003) ( -0.409, 0.000) ( -0.020, -0.031) ( 0.006, -0.002) ( -0.010, 0.003) ( 0.012, -0.010) ( 0.406, -0.000) ( 0.009, -0.007) ( 0.003, -0.001) ( 0.000, 0.001) ( ( -0.003, -0.027) ( 0.008, 0.004) ( -0.111, 0.001) ( -0.009, 0.098) ( 0.011, -0.163) ( -0.014, -0.046) ( 0.009, 0.007) ( 0.859, 0.000) ( -0.000, 0.054) ( 0.003, -0.005) ( ( -0.003, 0.002) ( 0.002, -0.001) ( 0.000, -0.063) ( -0.340, -0.006) ( -0.009, 0.007) ( -0.007, 0.006) ( 0.003, 0.001) ( -0.000, -0.054) ( 0.748, 0.000) ( 0.013, 0.006) ( ( -0.014, -0.000) ( -0.001, 0.001) ( 0.003, 0.004) ( 0.024, -0.016) ( 0.000, -0.001) ( 0.005, -0.000) ( 0.000, -0.001) ( 0.003, 0.005) ( 0.013, -0.006) ( 0.940, 0.000) ( ====== For Atom 4, occupations for correlated orbitals. lpawu = 2 => On atom 4, for lpawu, local Mag. x is -0.21396648E+00 local Mag. y is -0.15125602E+00 local Mag. z is -0.35848697E+01 norm of Mag. is 0.35944333E+01 (along mag axis) occ. for majority spin is = 4.68927 (along mag axis) occ. for minority spin is = 1.09484 == Occupation matrix for correlated orbitals: Occupation matrix for component up-up ( 0.15442, 0.00000) ( 0.03877, -0.20235) ( -0.00423, -0.01393) ( -0.21992, 0.00968) ( 0.00022, 0.02124) ( ( 0.03877, 0.20235) ( 0.36248, 0.00000) ( 0.02332, -0.01094) ( -0.08083, -0.34393) ( -0.03946, 0.00640) ( ( -0.00423, 0.01393) ( 0.02332, 0.01094) ( 0.08397, 0.00000) ( 0.00567, -0.02493) ( -0.00223, -0.00068) ( ( -0.21992, -0.00968) ( -0.08083, 0.34393) ( 0.00567, 0.02493) ( 0.40599, 0.00000) ( 0.00139, -0.03876) ( ( 0.00022, -0.02124) ( -0.03946, -0.00640) ( -0.00223, 0.00068) ( 0.00139, 0.03876) ( 0.09275, 0.00000) ( Occupation matrix for component dwn-dwn ( 0.92633, 0.00000) ( -0.00070, -0.00101) ( -0.00139, -0.00006) ( 0.00307, 0.00045) ( -0.00017, 0.00020) ( ( -0.00070, 0.00101) ( 0.92534, 0.00000) ( 0.00061, 0.00056) ( 0.00122, -0.00080) ( -0.00106, 0.00059) ( ( -0.00139, 0.00006) ( 0.00061, -0.00056) ( 0.95296, 0.00000) ( 0.00039, 0.00049) ( 0.00011, -0.00002) ( ( 0.00307, -0.00045) ( 0.00122, 0.00080) ( 0.00039, -0.00049) ( 0.92498, 0.00000) ( 0.00029, 0.00048) ( ( -0.00017, -0.00020) ( -0.00106, -0.00059) ( 0.00011, 0.00002) ( 0.00029, -0.00048) ( 0.95489, 0.00000) ( Occupation matrix for component up-dwn ( -0.02457, 0.01482) ( -0.01014, -0.00717) ( -0.00764, -0.00102) ( -0.00673, 0.01274) ( 0.00081, 0.00207) ( ( 0.01237, 0.00487) ( -0.01643, 0.01332) ( -0.00140, 0.00288) ( -0.00821, -0.00850) ( 0.00111, 0.01028) ( ( -0.00048, 0.00031) ( 0.00067, -0.01016) ( -0.02461, 0.01773) ( 0.01014, -0.00077) ( 0.00010, 0.00006) ( ( -0.00655, -0.00268) ( 0.00263, 0.01181) ( -0.00244, 0.00236) ( -0.01589, 0.01225) ( 0.00859, -0.00036) ( ( -0.00062, -0.00127) ( -0.00108, -0.00577) ( 0.00005, 0.00108) ( -0.00541, 0.00141) ( -0.02548, 0.01752) ( Occupation matrix for component dwn-up ( -0.02457, -0.01482) ( 0.01237, -0.00487) ( -0.00048, -0.00031) ( -0.00655, 0.00268) ( -0.00062, 0.00127) ( ( -0.01014, 0.00717) ( -0.01643, -0.01332) ( 0.00067, 0.01016) ( 0.00263, -0.01181) ( -0.00108, 0.00577) ( ( -0.00764, 0.00102) ( -0.00140, -0.00288) ( -0.02461, -0.01773) ( -0.00244, -0.00236) ( 0.00005, -0.00108) ( ( -0.00673, -0.01274) ( -0.00821, 0.00850) ( 0.01014, 0.00077) ( -0.01589, -0.01225) ( -0.00541, -0.00141) ( ( 0.00081, -0.00207) ( 0.00111, -0.01028) ( 0.00010, -0.00006) ( 0.00859, 0.00036) ( -0.02548, -0.01752) ( == Occupation matrix in the complex harmonics basis for component up-up ( 0.10234, 0.00000) ( 0.01204, -0.17202) ( 0.00828, -0.00251) ( 0.02033, 0.00914) ( -0.03084, 0.00022) ( ( 0.01204, 0.17202) ( 0.72817, 0.00000) ( 0.01174, 0.03412) ( -0.02176, 0.08083) ( -0.01705, -0.25025) ( ( 0.00828, 0.00251) ( 0.01174, -0.03412) ( 0.08397, 0.00000) ( 0.00373, 0.00114) ( -0.01142, -0.00347) ( ( 0.02033, -0.00914) ( -0.02176, -0.08083) ( 0.00373, -0.00114) ( 0.04031, 0.00000) ( -0.02812, 0.00844) ( ( -0.03084, -0.00022) ( -0.01705, 0.25025) ( -0.01142, 0.00347) ( -0.02812, -0.00844) ( 0.14483, 0.00000) ( == Occupation matrix in the complex harmonics basis for component dwn-dwn ( 0.94041, 0.00000) ( -0.00072, 0.00132) ( 0.00012, -0.00097) ( -0.00057, -0.00127) ( 0.01428, -0.00017) ( ( -0.00072, -0.00132) ( 0.92596, 0.00000) ( -0.00012, 0.00009) ( 0.00018, -0.00122) ( 0.00043, 0.00074) ( ( 0.00012, 0.00097) ( -0.00012, -0.00009) ( 0.95296, 0.00000) ( -0.00067, -0.00078) ( 0.00004, -0.00100) ( ( -0.00057, 0.00127) ( 0.00018, 0.00122) ( -0.00067, 0.00078) ( 0.92436, 0.00000) ( -0.00031, -0.00281) ( ( 0.01428, 0.00017) ( 0.00043, -0.00074) ( 0.00004, 0.00100) ( -0.00031, 0.00281) ( 0.94080, 0.00000) ( == Occupation matrix in the complex harmonics basis for component up-dwn ( -0.02670, 0.01688) ( -0.01704, -0.00570) ( 0.00076, -0.00464) ( 0.00112, -0.00038) ( -0.00085, 0.00144) ( ( 0.00400, 0.00609) ( -0.00600, 0.00736) ( -0.00376, 0.00068) ( 0.00139, 0.00332) ( -0.00569, -0.00534) ( ( 0.00029, 0.00039) ( -0.00001, -0.00101) ( -0.02461, 0.01773) ( -0.01436, 0.00007) ( -0.00015, -0.00030) ( ( -0.00191, -0.00011) ( -0.00192, -0.00226) ( -0.00032, -0.00265) ( -0.02632, 0.01821) ( -0.01696, 0.00158) ( ( -0.00005, 0.00125) ( 0.00585, 0.00820) ( -0.00069, 0.00616) ( -0.00148, 0.00006) ( -0.02335, 0.01546) ( == Occupation matrix in the complex harmonics basis for component dwn-up ( -0.02670, -0.01688) ( 0.00400, -0.00609) ( 0.00029, -0.00039) ( -0.00191, 0.00011) ( -0.00005, -0.00125) ( ( -0.01704, 0.00570) ( -0.00600, -0.00736) ( -0.00001, 0.00101) ( -0.00192, 0.00226) ( 0.00585, -0.00820) ( ( 0.00076, 0.00464) ( -0.00376, -0.00068) ( -0.02461, -0.01773) ( -0.00032, 0.00265) ( -0.00069, -0.00616) ( ( 0.00112, 0.00038) ( 0.00139, -0.00332) ( -0.01436, -0.00007) ( -0.02632, -0.01821) ( -0.00148, -0.00006) ( ( -0.00085, -0.00144) ( -0.00569, 0.00534) ( -0.00015, 0.00030) ( -0.01696, -0.00158) ( -0.02335, -0.01546) ( == Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis ( 0.281, 0.000) ( 0.010, -0.114) ( 0.004, -0.002) ( 0.009, 0.002) ( 0.024, -0.016) ( 0.340, 0.006) ( -0.009, 0.098) ( -0.006, 0.002) ( -0.017, -0.007) ( 0.030, -0.004) ( ( 0.010, 0.114) ( 0.822, 0.000) ( 0.014, 0.021) ( -0.003, 0.030) ( -0.003, -0.004) ( 0.000, -0.063) ( 0.111, -0.001) ( -0.020, -0.031) ( 0.017, -0.053) ( 0.013, 0.190) ( ( 0.004, 0.002) ( 0.014, -0.021) ( 0.602, 0.000) ( 0.010, 0.005) ( -0.001, 0.001) ( -0.002, 0.001) ( 0.008, 0.004) ( 0.409, -0.000) ( -0.020, -0.014) ( 0.006, 0.002) ( ( 0.009, -0.002) ( -0.003, -0.030) ( 0.010, -0.005) ( 0.774, 0.000) ( 0.014, 0.000) ( -0.003, 0.002) ( 0.003, 0.027) ( 0.006, -0.003) ( 0.350, -0.002) ( -0.008, -0.018) ( ( 0.024, 0.016) ( -0.003, 0.004) ( -0.001, -0.001) ( 0.014, -0.000) ( 0.940, 0.000) ( -0.013, -0.006) ( 0.003, -0.005) ( -0.000, -0.001) ( 0.005, 0.000) ( -0.000, -0.001) ( ( 0.340, -0.006) ( 0.000, 0.063) ( -0.002, -0.001) ( -0.003, -0.002) ( -0.013, 0.006) ( 0.748, 0.000) ( 0.000, -0.054) ( 0.003, -0.001) ( 0.007, 0.006) ( -0.009, -0.007) ( ( -0.009, -0.098) ( 0.111, 0.001) ( 0.008, -0.004) ( 0.003, -0.027) ( 0.003, 0.005) ( 0.000, 0.054) ( 0.859, 0.000) ( -0.009, 0.007) ( -0.014, 0.046) ( -0.011, -0.163) ( ( -0.006, -0.002) ( -0.020, 0.031) ( 0.409, 0.000) ( 0.006, 0.003) ( -0.000, 0.001) ( 0.003, 0.001) ( -0.009, -0.007) ( 0.406, 0.000) ( -0.012, -0.010) ( -0.010, -0.003) ( ( -0.017, 0.007) ( 0.017, 0.053) ( -0.020, 0.014) ( 0.350, 0.002) ( 0.005, -0.000) ( 0.007, -0.006) ( -0.014, -0.046) ( -0.012, 0.010) ( 0.207, 0.000) ( -0.036, 0.001) ( ( 0.030, 0.004) ( 0.013, -0.190) ( 0.006, -0.002) ( -0.008, 0.018) ( -0.000, 0.001) ( -0.009, 0.007) ( -0.011, 0.163) ( -0.010, 0.003) ( -0.036, -0.001) ( 0.145, 0.000) ( ====== For Atom 5, occupations for correlated orbitals. lpawu = 2 => On atom 5, for lpawu, local Mag. x is 0.21396648E+00 local Mag. y is 0.15125602E+00 local Mag. z is 0.35848697E+01 norm of Mag. is 0.35944333E+01 (along mag axis) occ. for majority spin is = 4.68927 (along mag axis) occ. for minority spin is = 1.09484 == Occupation matrix for correlated orbitals: Occupation matrix for component up-up ( 0.92633, 0.00000) ( -0.00070, 0.00101) ( -0.00139, 0.00006) ( 0.00307, -0.00045) ( -0.00017, -0.00020) ( ( -0.00070, -0.00101) ( 0.92534, 0.00000) ( 0.00061, -0.00056) ( 0.00122, 0.00080) ( -0.00106, -0.00059) ( ( -0.00139, -0.00006) ( 0.00061, 0.00056) ( 0.95296, 0.00000) ( 0.00039, -0.00049) ( 0.00011, 0.00002) ( ( 0.00307, 0.00045) ( 0.00122, -0.00080) ( 0.00039, 0.00049) ( 0.92498, 0.00000) ( 0.00029, -0.00048) ( ( -0.00017, 0.00020) ( -0.00106, 0.00059) ( 0.00011, -0.00002) ( 0.00029, 0.00048) ( 0.95489, 0.00000) ( Occupation matrix for component dwn-dwn ( 0.15442, 0.00000) ( 0.03877, 0.20235) ( -0.00423, 0.01393) ( -0.21992, -0.00968) ( 0.00022, -0.02124) ( ( 0.03877, -0.20235) ( 0.36248, 0.00000) ( 0.02332, 0.01094) ( -0.08083, 0.34393) ( -0.03946, -0.00640) ( ( -0.00423, -0.01393) ( 0.02332, -0.01094) ( 0.08397, 0.00000) ( 0.00567, 0.02493) ( -0.00223, 0.00068) ( ( -0.21992, 0.00968) ( -0.08083, -0.34393) ( 0.00567, -0.02493) ( 0.40599, 0.00000) ( 0.00139, 0.03876) ( ( 0.00022, 0.02124) ( -0.03946, 0.00640) ( -0.00223, -0.00068) ( 0.00139, -0.03876) ( 0.09275, 0.00000) ( Occupation matrix for component up-dwn ( 0.02457, -0.01482) ( -0.01237, -0.00487) ( 0.00048, -0.00031) ( 0.00655, 0.00268) ( 0.00062, 0.00127) ( ( 0.01014, 0.00717) ( 0.01643, -0.01332) ( -0.00067, 0.01016) ( -0.00263, -0.01181) ( 0.00108, 0.00577) ( ( 0.00764, 0.00102) ( 0.00140, -0.00288) ( 0.02461, -0.01773) ( 0.00244, -0.00236) ( -0.00005, -0.00108) ( ( 0.00673, -0.01274) ( 0.00821, 0.00850) ( -0.01014, 0.00077) ( 0.01589, -0.01225) ( 0.00541, -0.00141) ( ( -0.00081, -0.00207) ( -0.00111, -0.01028) ( -0.00010, -0.00006) ( -0.00859, 0.00036) ( 0.02548, -0.01752) ( Occupation matrix for component dwn-up ( 0.02457, 0.01482) ( 0.01014, -0.00717) ( 0.00764, -0.00102) ( 0.00673, 0.01274) ( -0.00081, 0.00207) ( ( -0.01237, 0.00487) ( 0.01643, 0.01332) ( 0.00140, 0.00288) ( 0.00821, -0.00850) ( -0.00111, 0.01028) ( ( 0.00048, 0.00031) ( -0.00067, -0.01016) ( 0.02461, 0.01773) ( -0.01014, -0.00077) ( -0.00010, 0.00006) ( ( 0.00655, -0.00268) ( -0.00263, 0.01181) ( 0.00244, 0.00236) ( 0.01589, 0.01225) ( -0.00859, -0.00036) ( ( 0.00062, -0.00127) ( 0.00108, -0.00577) ( -0.00005, 0.00108) ( 0.00541, 0.00141) ( 0.02548, 0.01752) ( == Occupation matrix in the complex harmonics basis for component up-up ( 0.94080, 0.00000) ( 0.00031, 0.00281) ( 0.00004, -0.00100) ( -0.00043, -0.00074) ( 0.01428, -0.00017) ( ( 0.00031, -0.00281) ( 0.92436, 0.00000) ( 0.00067, 0.00078) ( 0.00018, -0.00122) ( 0.00057, 0.00127) ( ( 0.00004, 0.00100) ( 0.00067, -0.00078) ( 0.95296, 0.00000) ( 0.00012, -0.00009) ( 0.00012, -0.00097) ( ( -0.00043, 0.00074) ( 0.00018, 0.00122) ( 0.00012, 0.00009) ( 0.92596, 0.00000) ( 0.00072, -0.00132) ( ( 0.01428, 0.00017) ( 0.00057, -0.00127) ( 0.00012, 0.00097) ( 0.00072, 0.00132) ( 0.94041, 0.00000) ( == Occupation matrix in the complex harmonics basis for component dwn-dwn ( 0.14483, 0.00000) ( 0.02812, -0.00844) ( -0.01142, -0.00347) ( 0.01705, 0.25025) ( -0.03084, 0.00022) ( ( 0.02812, 0.00844) ( 0.04031, 0.00000) ( -0.00373, -0.00114) ( -0.02176, 0.08083) ( -0.02033, -0.00914) ( ( -0.01142, 0.00347) ( -0.00373, 0.00114) ( 0.08397, 0.00000) ( -0.01174, -0.03412) ( 0.00828, -0.00251) ( ( 0.01705, -0.25025) ( -0.02176, -0.08083) ( -0.01174, 0.03412) ( 0.72817, 0.00000) ( -0.01204, 0.17202) ( ( -0.03084, -0.00022) ( -0.02033, 0.00914) ( 0.00828, 0.00251) ( -0.01204, -0.17202) ( 0.10234, 0.00000) ( == Occupation matrix in the complex harmonics basis for component up-dwn ( 0.02335, -0.01546) ( -0.01696, 0.00158) ( 0.00015, 0.00030) ( -0.00569, -0.00534) ( 0.00085, -0.00144) ( ( -0.00148, 0.00006) ( 0.02632, -0.01821) ( -0.01436, 0.00007) ( -0.00139, -0.00332) ( 0.00112, -0.00038) ( ( 0.00069, -0.00616) ( -0.00032, -0.00265) ( 0.02461, -0.01773) ( -0.00376, 0.00068) ( -0.00076, 0.00464) ( ( 0.00585, 0.00820) ( 0.00192, 0.00226) ( -0.00001, -0.00101) ( 0.00600, -0.00736) ( -0.01704, -0.00570) ( ( 0.00005, -0.00125) ( -0.00191, -0.00011) ( -0.00029, -0.00039) ( 0.00400, 0.00609) ( 0.02670, -0.01688) ( == Occupation matrix in the complex harmonics basis for component dwn-up ( 0.02335, 0.01546) ( -0.00148, -0.00006) ( 0.00069, 0.00616) ( 0.00585, -0.00820) ( 0.00005, 0.00125) ( ( -0.01696, -0.00158) ( 0.02632, 0.01821) ( -0.00032, 0.00265) ( 0.00192, -0.00226) ( -0.00191, 0.00011) ( ( 0.00015, -0.00030) ( -0.01436, -0.00007) ( 0.02461, 0.01773) ( -0.00001, 0.00101) ( -0.00029, 0.00039) ( ( -0.00569, 0.00534) ( -0.00139, 0.00332) ( -0.00376, -0.00068) ( 0.00600, 0.00736) ( 0.00400, -0.00609) ( ( 0.00085, 0.00144) ( 0.00112, 0.00038) ( -0.00076, -0.00464) ( -0.01704, 0.00570) ( 0.02670, 0.01688) ( == Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis ( 0.774, 0.000) ( -0.010, -0.005) ( -0.003, 0.030) ( -0.009, -0.002) ( -0.008, 0.018) ( -0.350, -0.002) ( 0.006, 0.003) ( -0.003, 0.027) ( -0.003, -0.002) ( -0.014, 0.000) ( ( -0.010, 0.005) ( 0.602, -0.000) ( -0.014, -0.021) ( 0.004, -0.002) ( -0.006, 0.002) ( -0.020, 0.014) ( -0.409, -0.000) ( 0.008, -0.004) ( 0.002, 0.001) ( -0.001, -0.001) ( ( -0.003, -0.030) ( -0.014, 0.021) ( 0.822, 0.000) ( -0.010, 0.114) ( 0.013, -0.190) ( -0.017, -0.053) ( -0.020, 0.031) ( -0.111, -0.001) ( 0.000, 0.063) ( 0.003, -0.004) ( ( -0.009, 0.002) ( 0.004, 0.002) ( -0.010, -0.114) ( 0.281, 0.000) ( -0.030, -0.004) ( -0.017, 0.007) ( 0.006, 0.002) ( -0.009, -0.098) ( -0.340, 0.006) ( 0.024, 0.016) ( ( -0.008, -0.018) ( -0.006, -0.002) ( 0.013, 0.190) ( -0.030, 0.004) ( 0.145, 0.000) ( 0.036, -0.001) ( -0.010, -0.003) ( 0.011, 0.163) ( -0.009, -0.007) ( 0.000, 0.001) ( ( -0.350, 0.002) ( -0.020, -0.014) ( -0.017, 0.053) ( -0.017, -0.007) ( 0.036, 0.001) ( 0.207, 0.000) ( 0.012, 0.010) ( -0.014, 0.046) ( -0.007, -0.006) ( 0.005, 0.000) ( ( 0.006, -0.003) ( -0.409, 0.000) ( -0.020, -0.031) ( 0.006, -0.002) ( -0.010, 0.003) ( 0.012, -0.010) ( 0.406, -0.000) ( 0.009, -0.007) ( 0.003, -0.001) ( 0.000, 0.001) ( ( -0.003, -0.027) ( 0.008, 0.004) ( -0.111, 0.001) ( -0.009, 0.098) ( 0.011, -0.163) ( -0.014, -0.046) ( 0.009, 0.007) ( 0.859, 0.000) ( -0.000, 0.054) ( 0.003, -0.005) ( ( -0.003, 0.002) ( 0.002, -0.001) ( 0.000, -0.063) ( -0.340, -0.006) ( -0.009, 0.007) ( -0.007, 0.006) ( 0.003, 0.001) ( -0.000, -0.054) ( 0.748, 0.000) ( 0.013, 0.006) ( ( -0.014, -0.000) ( -0.001, 0.001) ( 0.003, 0.004) ( 0.024, -0.016) ( 0.000, -0.001) ( 0.005, -0.000) ( 0.000, -0.001) ( 0.003, 0.005) ( 0.013, -0.006) ( 0.940, 0.000) ( ====== For Atom 6, occupations for correlated orbitals. lpawu = 2 => On atom 6, for lpawu, local Mag. x is -0.21396648E+00 local Mag. y is -0.15125602E+00 local Mag. z is -0.35848697E+01 norm of Mag. is 0.35944333E+01 (along mag axis) occ. for majority spin is = 4.68927 (along mag axis) occ. for minority spin is = 1.09484 == Occupation matrix for correlated orbitals: Occupation matrix for component up-up ( 0.15442, 0.00000) ( 0.03877, -0.20235) ( -0.00423, -0.01393) ( -0.21992, 0.00968) ( 0.00022, 0.02124) ( ( 0.03877, 0.20235) ( 0.36248, 0.00000) ( 0.02332, -0.01094) ( -0.08083, -0.34393) ( -0.03946, 0.00640) ( ( -0.00423, 0.01393) ( 0.02332, 0.01094) ( 0.08397, 0.00000) ( 0.00567, -0.02493) ( -0.00223, -0.00068) ( ( -0.21992, -0.00968) ( -0.08083, 0.34393) ( 0.00567, 0.02493) ( 0.40599, 0.00000) ( 0.00139, -0.03876) ( ( 0.00022, -0.02124) ( -0.03946, -0.00640) ( -0.00223, 0.00068) ( 0.00139, 0.03876) ( 0.09275, 0.00000) ( Occupation matrix for component dwn-dwn ( 0.92633, 0.00000) ( -0.00070, -0.00101) ( -0.00139, -0.00006) ( 0.00307, 0.00045) ( -0.00017, 0.00020) ( ( -0.00070, 0.00101) ( 0.92534, 0.00000) ( 0.00061, 0.00056) ( 0.00122, -0.00080) ( -0.00106, 0.00059) ( ( -0.00139, 0.00006) ( 0.00061, -0.00056) ( 0.95296, 0.00000) ( 0.00039, 0.00049) ( 0.00011, -0.00002) ( ( 0.00307, -0.00045) ( 0.00122, 0.00080) ( 0.00039, -0.00049) ( 0.92498, 0.00000) ( 0.00029, 0.00048) ( ( -0.00017, -0.00020) ( -0.00106, -0.00059) ( 0.00011, 0.00002) ( 0.00029, -0.00048) ( 0.95489, 0.00000) ( Occupation matrix for component up-dwn ( -0.02457, 0.01482) ( -0.01014, -0.00717) ( -0.00764, -0.00102) ( -0.00673, 0.01274) ( 0.00081, 0.00207) ( ( 0.01237, 0.00487) ( -0.01643, 0.01332) ( -0.00140, 0.00288) ( -0.00821, -0.00850) ( 0.00111, 0.01028) ( ( -0.00048, 0.00031) ( 0.00067, -0.01016) ( -0.02461, 0.01773) ( 0.01014, -0.00077) ( 0.00010, 0.00006) ( ( -0.00655, -0.00268) ( 0.00263, 0.01181) ( -0.00244, 0.00236) ( -0.01589, 0.01225) ( 0.00859, -0.00036) ( ( -0.00062, -0.00127) ( -0.00108, -0.00577) ( 0.00005, 0.00108) ( -0.00541, 0.00141) ( -0.02548, 0.01752) ( Occupation matrix for component dwn-up ( -0.02457, -0.01482) ( 0.01237, -0.00487) ( -0.00048, -0.00031) ( -0.00655, 0.00268) ( -0.00062, 0.00127) ( ( -0.01014, 0.00717) ( -0.01643, -0.01332) ( 0.00067, 0.01016) ( 0.00263, -0.01181) ( -0.00108, 0.00577) ( ( -0.00764, 0.00102) ( -0.00140, -0.00288) ( -0.02461, -0.01773) ( -0.00244, -0.00236) ( 0.00005, -0.00108) ( ( -0.00673, -0.01274) ( -0.00821, 0.00850) ( 0.01014, 0.00077) ( -0.01589, -0.01225) ( -0.00541, -0.00141) ( ( 0.00081, -0.00207) ( 0.00111, -0.01028) ( 0.00010, -0.00006) ( 0.00859, 0.00036) ( -0.02548, -0.01752) ( == Occupation matrix in the complex harmonics basis for component up-up ( 0.10234, 0.00000) ( 0.01204, -0.17202) ( 0.00828, -0.00251) ( 0.02033, 0.00914) ( -0.03084, 0.00022) ( ( 0.01204, 0.17202) ( 0.72817, 0.00000) ( 0.01174, 0.03412) ( -0.02176, 0.08083) ( -0.01705, -0.25025) ( ( 0.00828, 0.00251) ( 0.01174, -0.03412) ( 0.08397, 0.00000) ( 0.00373, 0.00114) ( -0.01142, -0.00347) ( ( 0.02033, -0.00914) ( -0.02176, -0.08083) ( 0.00373, -0.00114) ( 0.04031, 0.00000) ( -0.02812, 0.00844) ( ( -0.03084, -0.00022) ( -0.01705, 0.25025) ( -0.01142, 0.00347) ( -0.02812, -0.00844) ( 0.14483, 0.00000) ( == Occupation matrix in the complex harmonics basis for component dwn-dwn ( 0.94041, 0.00000) ( -0.00072, 0.00132) ( 0.00012, -0.00097) ( -0.00057, -0.00127) ( 0.01428, -0.00017) ( ( -0.00072, -0.00132) ( 0.92596, 0.00000) ( -0.00012, 0.00009) ( 0.00018, -0.00122) ( 0.00043, 0.00074) ( ( 0.00012, 0.00097) ( -0.00012, -0.00009) ( 0.95296, 0.00000) ( -0.00067, -0.00078) ( 0.00004, -0.00100) ( ( -0.00057, 0.00127) ( 0.00018, 0.00122) ( -0.00067, 0.00078) ( 0.92436, 0.00000) ( -0.00031, -0.00281) ( ( 0.01428, 0.00017) ( 0.00043, -0.00074) ( 0.00004, 0.00100) ( -0.00031, 0.00281) ( 0.94080, 0.00000) ( == Occupation matrix in the complex harmonics basis for component up-dwn ( -0.02670, 0.01688) ( -0.01704, -0.00570) ( 0.00076, -0.00464) ( 0.00112, -0.00038) ( -0.00085, 0.00144) ( ( 0.00400, 0.00609) ( -0.00600, 0.00736) ( -0.00376, 0.00068) ( 0.00139, 0.00332) ( -0.00569, -0.00534) ( ( 0.00029, 0.00039) ( -0.00001, -0.00101) ( -0.02461, 0.01773) ( -0.01436, 0.00007) ( -0.00015, -0.00030) ( ( -0.00191, -0.00011) ( -0.00192, -0.00226) ( -0.00032, -0.00265) ( -0.02632, 0.01821) ( -0.01696, 0.00158) ( ( -0.00005, 0.00125) ( 0.00585, 0.00820) ( -0.00069, 0.00616) ( -0.00148, 0.00006) ( -0.02335, 0.01546) ( == Occupation matrix in the complex harmonics basis for component dwn-up ( -0.02670, -0.01688) ( 0.00400, -0.00609) ( 0.00029, -0.00039) ( -0.00191, 0.00011) ( -0.00005, -0.00125) ( ( -0.01704, 0.00570) ( -0.00600, -0.00736) ( -0.00001, 0.00101) ( -0.00192, 0.00226) ( 0.00585, -0.00820) ( ( 0.00076, 0.00464) ( -0.00376, -0.00068) ( -0.02461, -0.01773) ( -0.00032, 0.00265) ( -0.00069, -0.00616) ( ( 0.00112, 0.00038) ( 0.00139, -0.00332) ( -0.01436, -0.00007) ( -0.02632, -0.01821) ( -0.00148, -0.00006) ( ( -0.00085, -0.00144) ( -0.00569, 0.00534) ( -0.00015, 0.00030) ( -0.01696, -0.00158) ( -0.02335, -0.01546) ( == Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis ( 0.281, 0.000) ( 0.010, -0.114) ( 0.004, -0.002) ( 0.009, 0.002) ( 0.024, -0.016) ( 0.340, 0.006) ( -0.009, 0.098) ( -0.006, 0.002) ( -0.017, -0.007) ( 0.030, -0.004) ( ( 0.010, 0.114) ( 0.822, 0.000) ( 0.014, 0.021) ( -0.003, 0.030) ( -0.003, -0.004) ( 0.000, -0.063) ( 0.111, -0.001) ( -0.020, -0.031) ( 0.017, -0.053) ( 0.013, 0.190) ( ( 0.004, 0.002) ( 0.014, -0.021) ( 0.602, 0.000) ( 0.010, 0.005) ( -0.001, 0.001) ( -0.002, 0.001) ( 0.008, 0.004) ( 0.409, -0.000) ( -0.020, -0.014) ( 0.006, 0.002) ( ( 0.009, -0.002) ( -0.003, -0.030) ( 0.010, -0.005) ( 0.774, 0.000) ( 0.014, 0.000) ( -0.003, 0.002) ( 0.003, 0.027) ( 0.006, -0.003) ( 0.350, -0.002) ( -0.008, -0.018) ( ( 0.024, 0.016) ( -0.003, 0.004) ( -0.001, -0.001) ( 0.014, -0.000) ( 0.940, 0.000) ( -0.013, -0.006) ( 0.003, -0.005) ( -0.000, -0.001) ( 0.005, 0.000) ( -0.000, -0.001) ( ( 0.340, -0.006) ( 0.000, 0.063) ( -0.002, -0.001) ( -0.003, -0.002) ( -0.013, 0.006) ( 0.748, 0.000) ( 0.000, -0.054) ( 0.003, -0.001) ( 0.007, 0.006) ( -0.009, -0.007) ( ( -0.009, -0.098) ( 0.111, 0.001) ( 0.008, -0.004) ( 0.003, -0.027) ( 0.003, 0.005) ( 0.000, 0.054) ( 0.859, 0.000) ( -0.009, 0.007) ( -0.014, 0.046) ( -0.011, -0.163) ( ( -0.006, -0.002) ( -0.020, 0.031) ( 0.409, 0.000) ( 0.006, 0.003) ( -0.000, 0.001) ( 0.003, 0.001) ( -0.009, -0.007) ( 0.406, 0.000) ( -0.012, -0.010) ( -0.010, -0.003) ( ( -0.017, 0.007) ( 0.017, 0.053) ( -0.020, 0.014) ( 0.350, 0.002) ( 0.005, -0.000) ( 0.007, -0.006) ( -0.014, -0.046) ( -0.012, 0.010) ( 0.207, 0.000) ( -0.036, 0.001) ( ( 0.030, 0.004) ( 0.013, -0.190) ( 0.006, -0.002) ( -0.008, 0.018) ( -0.000, 0.001) ( -0.009, 0.007) ( -0.011, 0.163) ( -0.010, 0.003) ( -0.036, -0.001) ( 0.145, 0.000) ( ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -2.57494662884716E-15 -2.57494662884716E-15 -3.02934897511431E-16 4.09289247465000E+00 4.09289247465000E+00 -4.44089209850063E-16 8.18578494930000E+00 8.18578494930000E+00 -8.88178419700125E-16 8.18578494930000E+00 8.18578494930000E+00 8.18578494930000E+00 1.22786774239500E+01 1.22786774239500E+01 8.18578494930000E+00 1.63715698986000E+01 1.63715698986000E+01 8.18578494930000E+00 4.09289247465000E+00 4.09289247465000E+00 4.09289247465000E+00 4.09289247465000E+00 4.09289247465000E+00 -4.09289247465000E+00 8.18578494930000E+00 8.18578494930000E+00 4.09289247465000E+00 1.22786774239500E+01 1.22786774239500E+01 1.22786774239500E+01 1.22786774239500E+01 1.22786774239500E+01 4.09289247465000E+00 1.63715698986000E+01 1.63715698986000E+01 1.22786774239500E+01 Reduced coordinates (xred) -1.85037170770859E-16 -1.85037170770859E-16 -1.11022302462516E-16 3.33333333333333E-01 3.33333333333333E-01 1.66666666666667E-01 6.66666666666667E-01 6.66666666666667E-01 3.33333333333333E-01 -1.85037170770859E-16 -1.85037170770859E-16 5.00000000000000E-01 3.33333333333333E-01 3.33333333333333E-01 6.66666666666667E-01 6.66666666666667E-01 6.66666666666667E-01 8.33333333333333E-01 -1.29526019539602E-16 -1.29526019539602E-16 2.50000000000000E-01 6.66666666666667E-01 6.66666666666667E-01 8.33333333333333E-02 3.33333333333333E-01 3.33333333333333E-01 4.16666666666667E-01 -1.29526019539602E-16 -1.29526019539602E-16 7.50000000000000E-01 6.66666666666667E-01 6.66666666666667E-01 5.83333333333333E-01 3.33333333333333E-01 3.33333333333333E-01 9.16666666666667E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.46905E-03 1.26361E-03 (free atoms) 1.15749970724690E-03 1.46905133497641E-03 1.13675404825752E-03 1.15749970724690E-03 1.46905133497641E-03 1.13675404825752E-03 1.15749970724690E-03 1.46905133497641E-03 1.13675404825752E-03 1.15749970724690E-03 1.46905133497641E-03 1.13675404825752E-03 1.15749970724690E-03 1.46905133497641E-03 1.13675404825752E-03 1.15749970724690E-03 1.46905133497641E-03 1.13675404825752E-03 -1.15749970724690E-03 -1.46905133497641E-03 -1.13675404825752E-03 -1.15749970724690E-03 -1.46905133497641E-03 -1.13675404825752E-03 -1.15749970724690E-03 -1.46905133497641E-03 -1.13675404825752E-03 -1.15749970724690E-03 -1.46905133497641E-03 -1.13675404825752E-03 -1.15749970724690E-03 -1.46905133497641E-03 -1.13675404825752E-03 -1.15749970724690E-03 -1.46905133497641E-03 -1.13675404825752E-03 Reduced forces (fred) -8.49097515592872E-05 -1.36005706415839E-03 -6.16112123385640E-02 -8.49097515592881E-05 -1.36005706415839E-03 -6.16112123385640E-02 -8.49097515592872E-05 -1.36005706415839E-03 -6.16112123385640E-02 -8.49097515592881E-05 -1.36005706415839E-03 -6.16112123385640E-02 -8.49097515592872E-05 -1.36005706415839E-03 -6.16112123385640E-02 -8.49097515592881E-05 -1.36005706415839E-03 -6.16112123385640E-02 8.49097515592881E-05 1.36005706415839E-03 6.16112123385640E-02 8.49097515592881E-05 1.36005706415839E-03 6.16112123385640E-02 8.49097515592881E-05 1.36005706415839E-03 6.16112123385640E-02 8.49097515592881E-05 1.36005706415839E-03 6.16112123385640E-02 8.49097515592881E-05 1.36005706415839E-03 6.16112123385640E-02 8.49097515592881E-05 1.36005706415839E-03 6.16112123385640E-02 Scale of Primitive Cell (acell) [bohr] 8.18578494930000E+00 8.18578494930000E+00 8.18578494930000E+00 Real space primitive translations (rprimd) [bohr] 4.09289247465000E+00 0.00000000000000E+00 -4.09289247465000E+00 0.00000000000000E+00 4.09289247465000E+00 -4.09289247465000E+00 1.63715698986000E+01 1.63715698986000E+01 1.63715698986000E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 8.22758261947481E+02 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00000000000000E+01 Lengths [Bohr] 5.78822404698481E+00 5.78822404698481E+00 2.83563908640405E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.30009620047784E-04 -9.30147098331634E-06 1.91179388058654E-06 -9.30147098331634E-06 -1.02330982275002E-04 -4.68414215306599E-05 1.91179388058654E-06 -4.68414215306599E-05 -2.70574160709733E-04 Total energy (etotal) [Ha]= -8.43658621649364E+02 --- Iteration: ( 2/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -4340.9276308053 -4.341E+03 1.000E+04 9.536E+03 ETOT 2 -859.29564742257 3.482E+03 4.084E+00 7.493E+03 ETOT 3 -839.70605166331 1.959E+01 1.873E+00 2.323E+03 ETOT 4 -840.86436763929 -1.158E+00 3.933E-01 7.795E+02 ETOT 5 -842.01971349259 -1.155E+00 1.248E-01 3.494E+02 ETOT 6 -842.19855587631 -1.788E-01 1.010E-01 1.850E+02 ETOT 7 -842.46252437203 -2.640E-01 4.215E-02 2.317E+02 ETOT 8 -842.37948804337 8.304E-02 3.515E-02 2.293E+02 ETOT 9 -842.50683192642 -1.273E-01 1.103E-02 2.250E+02 ETOT 10 -841.85027649764 6.566E-01 8.584E-02 9.427E+01 ETOT 11 -833.80095864165 8.049E+00 6.972E-01 9.671E+01 ETOT 12 -820.99544404288 1.281E+01 1.149E+00 1.321E+02 ETOT 13 -787.44687198865 3.355E+01 1.090E+01 2.729E+02 ETOT 14 -719.22372061145 6.822E+01 1.552E+01 1.938E+02 ETOT 15 -833.87172799985 -1.146E+02 2.595E+00 4.651E+01 ETOT 16 -990.80649849045 -1.569E+02 9.396E+01 3.445E+03 ETOT 17 -1124.7917861086 -1.340E+02 3.037E+01 6.482E+03 ETOT 18 -833.36187035901 2.914E+02 2.000E+01 5.708E+02 ETOT 19 -841.14604104570 -7.784E+00 1.566E+00 8.490E+01 ETOT 20 -842.80019457117 -1.654E+00 1.922E-01 3.677E+01 ETOT 21 -843.00312474247 -2.029E-01 5.134E-02 8.486E+00 ETOT 22 -843.01959614450 -1.647E-02 3.603E-02 4.570E+00 ETOT 23 -843.03134684596 -1.175E-02 1.860E-02 2.535E+00 ETOT 24 -843.03730319153 -5.956E-03 1.086E-02 2.628E+00 ETOT 25 -843.03689125237 4.119E-04 1.208E-02 2.058E+00 ETOT 26 -843.03716535290 -2.741E-04 6.294E-03 1.879E+00 ETOT 27 -902.72742002849 -5.969E+01 1.751E+01 2.775E+03 ETOT 28 -839.59028646410 6.314E+01 1.744E+01 9.749E+01 ETOT 29 -842.76545849963 -3.175E+00 6.936E-01 3.080E+00 ETOT 30 -843.02761295024 -2.622E-01 1.087E-01 1.236E+00 ETOT 31 -843.03658503602 -8.972E-03 5.634E-02 1.204E+00 ETOT 32 -843.03690845837 -3.234E-04 1.216E-02 1.191E+00 ETOT 33 -843.03684146706 6.699E-05 6.268E-03 1.226E+00 ETOT 34 -843.03681366714 2.780E-05 6.958E-03 1.236E+00 ETOT 35 -843.03680673066 6.936E-06 4.044E-03 1.236E+00 ETOT 36 -843.03424754621 2.559E-03 2.667E-03 1.237E+00 ETOT 37 -843.03722755582 -2.980E-03 2.628E-03 9.324E-01 ETOT 38 -843.04189334274 -4.666E-03 1.807E-03 4.544E-01 ETOT 39 -844.28153069423 -1.240E+00 4.136E-02 1.662E+02 ETOT 40 -881.21461315559 -3.693E+01 2.138E+00 2.848E+03 ETOT 41 -1055.4349508273 -1.742E+02 7.133E+01 5.722E+03 ETOT 42 -838.58184262702 2.169E+02 1.442E+00 1.755E+02 ETOT 43 -842.57406605907 -3.992E+00 4.216E-01 4.500E+00 ETOT 44 -902.95031973331 -6.038E+01 1.571E+01 2.646E+03 ETOT 45 -889.95305649458 1.300E+01 7.993E-01 3.369E+03 ETOT 46 -841.06587838551 4.889E+01 3.227E-01 1.152E+02 ETOT 47 -843.00687696697 -1.941E+00 2.753E-01 3.519E+00 ETOT 48 -931.92869063774 -8.892E+01 4.536E+01 3.389E+03 ETOT 49 -898.72948245522 3.320E+01 1.700E+01 4.061E+03 ETOT 50 -839.54527936612 5.918E+01 6.666E-01 1.634E+02 ETOT 51 -842.76245204019 -3.217E+00 2.537E-01 1.841E+00 ETOT 52 -843.04525399720 -2.828E-01 5.155E-02 1.013E+00 ETOT 53 -843.04627011404 -1.016E-03 5.087E-02 6.709E-01 ETOT 54 -843.03915411910 7.116E-03 1.592E-02 6.425E-01 ETOT 55 -843.03900817125 1.459E-04 1.916E-02 5.093E-01 ETOT 56 -843.03898983704 1.833E-05 5.885E-03 5.036E-01 ETOT 57 -843.03876761606 2.222E-04 3.072E-03 4.843E-01 ETOT 58 -843.03914147198 -3.739E-04 2.527E-03 5.042E-01 ETOT 59 -843.03961328096 -4.718E-04 1.901E-03 5.492E-01 ETOT 60 -901.46309489691 -5.842E+01 1.605E+01 2.827E+03 ETOT 61 -840.29029579235 6.117E+01 1.878E+01 5.266E+01 ETOT 62 -842.87590437855 -2.586E+00 4.713E-01 9.881E-01 ETOT 63 -843.03492248323 -1.590E-01 8.051E-02 4.184E-01 ETOT 64 -843.03835259662 -3.430E-03 3.853E-02 4.203E-01 ETOT 65 -843.03841748476 -6.489E-05 1.304E-02 4.261E-01