================================================================================ GROGU INFORMATION #-------------------------------------------------------------------------------- #Metadata #grogupy version: 0.3.1 #Architecture: CPU #SLURM job ID: Could not be determined. #Input file: /v/jejbkv/SCHOOL/CrI3/CrI3.fdf #-------------------------------------------------------------------------------- #Hamiltonian #Spin model: generalised-grogu #Spin mode: SPIN-ORBIT #Number of orbitals: 216 #Unique ID: 1311483075274005937 -7248206170616450360 #-------------------------------------------------------------------------------- #Solver #Number of threads in the parallel cluster: 8 #Parallelization is over: K #Solver used for Greens function calculation: Parallel #Maximum number of Greens function samples per batch: 100 #-------------------------------------------------------------------------------- #Cell [Ang] # 7.09000000e+00 0.00000000e+00 0.00000000e+00 # -3.54500000e+00 6.14012011e+00 0.00000000e+00 # 0.00000000e+00 0.00000000e+00 3.00000000e+01 #-------------------------------------------------------------------------------- #Exchange field rotations #DFT axis: [0 0 1] #Quantization axis and perpendicular directions: #1.00000000e+00 0.00000000e+00 0.00000000e+00 --> # 0.00000000e+00 0.00000000e+00 -1.00000000e+00 # 0.00000000e+00 1.00000000e+00 0.00000000e+00 # 0.00000000e+00 7.07106781e-01 -7.07106781e-01 #0.00000000e+00 1.00000000e+00 0.00000000e+00 --> # 1.00000000e+00 0.00000000e+00 0.00000000e+00 # 0.00000000e+00 0.00000000e+00 -1.00000000e+00 # 7.07106781e-01 0.00000000e+00 -7.07106781e-01 #0.00000000e+00 0.00000000e+00 1.00000000e+00 --> # 1.00000000e+00 0.00000000e+00 0.00000000e+00 # 0.00000000e+00 1.00000000e+00 0.00000000e+00 # 7.07106781e-01 7.07106781e-01 0.00000000e+00 #-------------------------------------------------------------------------------- #Kspace #Total number of k points: 2601 #K points in each directions: [51 51 1] #-------------------------------------------------------------------------------- #Contour #Eset: 100 #Esetp: 10000 #Ebot: -18.126910969999997 # WARNING: This was automatically determined! #Etop: 0.05 #-------------------------------------------------------------------------------- ================================================================================ Hamiltonian convention Double counting true Normalized spins true Intra-atomic factor +1 Exchange factor +0.5 ================================================================================ Cell (Ang) 7.09000000 0.00000000 0.00000000 -3.54500000 6.14012011 0.00000000 0.00000000 0.00000000 30.00000000 ================================================================================ Magnetic sites Number of sites 2 Name x (Ang) y (Ang) z (Ang) s sx sy sz 0Cr(l:2) 0.01290667 -0.00745002 15.00002010 1.74754033 -0.00000074 -0.00000127 1.00000000 1Cr(l:2) 3.55803919 2.03918089 15.00000948 1.74753940 -0.00000453 -0.00000785 1.00000000 ================================================================================ Intra-atomic anisotropy tensor (meV) -------------------------------------------------------------------------------- 0Cr(l:2) Matrix 0.49245114 0.00007762 -0.00149026 0.00007762 0.49174890 -0.00047706 -0.00149026 -0.00047706 0.00000000 -------------------------------------------------------------------------------- 1Cr(l:2) Matrix 0.49235629 0.00022813 -0.00139795 0.00022813 0.49184103 -0.00032206 -0.00139795 -0.00032206 0.00000000 -------------------------------------------------------------------------------- ================================================================================ Exchange tensor (meV) Number of pairs 72 -------------------------------------------------------------------------------- Name1 Name2 i j k d (Ang) -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) -2 -2 0 14.180000000000003 Matrix 0.00692552 -0.00228198 0.00127087 0.00264293 0.00700262 -0.00073272 -0.00127344 0.00071145 0.00697583 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) -2 -1 0 12.28024022566334 Matrix 0.01879928 -0.00008184 -0.00286514 -0.00007089 0.02029742 0.00481862 0.00384361 -0.00630254 0.01899502 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) -2 0 0 14.179999999999998 Matrix 0.00728152 0.00246167 0.00001149 -0.00246141 0.00669077 -0.00145931 0.00001657 0.00145930 0.00686089 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) -1 -2 0 12.280240225663341 Matrix 0.02012617 -0.00000421 -0.00706983 0.00000502 0.02016449 -0.00000322 0.00542894 -0.00000016 0.01784739 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) -1 -1 0 7.090000000000002 Matrix -1.03975007 0.07094988 0.10678448 0.03232158 -0.98209254 -0.12574593 -0.15997275 0.03314119 -0.97342618 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) -1 0 0 7.089999999999999 Matrix -0.95101912 -0.01935203 0.05308253 0.01934016 -1.07070916 -0.15192661 0.05373250 0.15193434 -0.97252128 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) -1 1 0 12.280240225663338 Matrix 0.01887072 0.00007849 0.00382764 0.00007763 0.02030045 0.00628877 -0.00289268 -0.00480694 0.01899906 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) 0 -2 0 14.18 Matrix 0.00691931 0.00228137 0.00125228 -0.00264171 0.00700310 0.00073028 -0.00125007 -0.00071009 0.00697700 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) 0 -1 0 7.09 Matrix -1.03983774 -0.07095317 0.10713953 -0.03226050 -0.98133630 0.12579034 -0.15966100 -0.03322392 -0.97255039 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) 0 1 0 7.09 Matrix -1.03983774 -0.03226050 -0.15966100 -0.07095317 -0.98133630 -0.03322392 0.10713953 0.12579034 -0.97255039 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) 0 2 0 14.18 Matrix 0.00691931 -0.00264171 -0.00125007 0.00228137 0.00700310 -0.00071009 0.00125228 0.00073028 0.00697700 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) 1 -1 0 12.280240225663338 Matrix 0.01887072 0.00007763 -0.00289268 0.00007849 0.02030045 -0.00480694 0.00382764 0.00628877 0.01899906 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) 1 0 0 7.089999999999999 Matrix -0.95101912 0.01934016 0.05373250 -0.01935203 -1.07070916 0.15193434 0.05308253 -0.15192661 -0.97252128 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) 1 1 0 7.090000000000002 Matrix -1.03975007 0.03232158 -0.15997275 0.07094988 -0.98209254 0.03314119 0.10678448 -0.12574593 -0.97342618 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) 1 2 0 12.280240225663341 Matrix 0.02012617 0.00000502 0.00542894 -0.00000421 0.02016449 -0.00000016 -0.00706983 -0.00000322 0.01784739 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) 2 0 0 14.179999999999998 Matrix 0.00728152 -0.00246141 0.00001657 0.00246167 0.00669077 0.00145930 0.00001149 -0.00145931 0.00686089 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) 2 1 0 12.28024022566334 Matrix 0.01879928 -0.00007089 0.00384361 -0.00008184 0.02029742 -0.00630254 -0.00286514 0.00481862 0.01899502 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) 2 2 0 14.180000000000003 Matrix 0.00692552 0.00264293 -0.00127344 -0.00228198 0.00700262 0.00071145 0.00127087 -0.00073272 0.00697583 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) -3 -2 0 14.758968997303505 Matrix 0.00021942 0.00007766 -0.00062962 0.00007651 0.00053324 0.00018053 -0.00062990 0.00018010 -0.00024411 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) -3 -1 0 14.758905636544918 Matrix 0.00054874 -0.00007788 0.00017360 -0.00007875 0.00026578 0.00064761 0.00017324 0.00064764 -0.00026787 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) -2 -2 0 10.830182130762172 Matrix -0.00728917 -0.00262207 -0.00022551 -0.00261924 -0.01613959 0.00027496 -0.00022587 0.00026933 -0.00770555 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) -2 -1 0 8.186749947967854 Matrix 0.19723947 -0.00831568 -0.00439693 -0.00832584 0.20745735 0.00657333 -0.00437416 0.00657257 0.20390446 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) -2 0 0 10.8300094383903 Matrix -0.01426370 0.00087390 0.00026161 0.00087884 -0.01004129 0.00005293 0.00025571 0.00004820 -0.00733144 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) -1 -2 0 10.83026888436268 Matrix -0.00694069 0.00262108 -0.00029732 0.00261774 -0.01594756 -0.00027175 -0.00030193 -0.00027160 -0.00751565 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) -1 -1 0 4.093489200262516 Matrix 0.01347380 0.00030768 0.47832235 -0.00035157 -1.16551414 -0.00055825 0.47840322 0.00049382 -0.69527910 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) -1 0 0 4.093260748808612 Matrix -0.84578228 0.52516903 -0.23719802 0.52530331 -0.25100215 -0.41249666 -0.23691007 -0.41254931 -0.70129251 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) -1 1 0 10.830009846847261 Matrix -0.00854544 0.00349672 0.00030338 0.00349266 -0.01458208 0.00056495 0.00030452 0.00055827 -0.01020702 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) 0 -2 0 14.759159977102646 Matrix 0.00023467 -0.00007708 -0.00062580 -0.00007745 0.00053565 -0.00017989 -0.00062560 -0.00017998 -0.00023972 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) 0 -1 0 8.186979476875463 Matrix 0.19772490 0.00832200 -0.00444832 0.00832700 0.20721608 -0.00654887 -0.00445004 -0.00657248 0.20368572 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) 0 0 0 4.093490280903503 Matrix -0.86725846 -0.52558383 -0.24141111 -0.52465678 -0.25598845 0.41203968 -0.24101939 0.41236220 -0.70613027 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) 0 1 0 8.18675102863907 Matrix 0.21741012 -0.00001124 0.00694501 0.00000885 0.19304617 -0.00002031 0.00693241 0.00001908 0.19925724 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) 0 2 0 14.758906535715791 Matrix 0.00037798 -0.00015574 0.00049420 -0.00015511 0.00039911 0.00046381 0.00049449 0.00046364 -0.00015686 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) 1 -1 0 14.75916027682111 Matrix 0.00053893 0.00007785 0.00017320 0.00007798 0.00026663 -0.00064638 0.00017309 -0.00064635 -0.00026563 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) 1 0 0 10.830269701257011 Matrix -0.01390255 -0.00087622 0.00035383 -0.00087203 -0.00990294 -0.00005106 0.00035554 -0.00005693 -0.00719201 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) 1 1 0 10.830183356113462 Matrix -0.00853163 -0.00349305 0.00033089 -0.00349499 -0.01462096 -0.00055910 0.00032412 -0.00056137 -0.01023246 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) 1 2 0 14.758970196192841 Matrix 0.00035343 0.00015480 0.00048884 0.00015570 0.00039808 -0.00046289 0.00048856 -0.00046318 -0.00015826 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) -1 -2 0 14.758970196192841 Matrix 0.00035343 0.00015570 0.00048856 0.00015480 0.00039808 -0.00046318 0.00048884 -0.00046289 -0.00015826 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) -1 -1 0 10.830183356113462 Matrix -0.00853163 -0.00349499 0.00032412 -0.00349305 -0.01462096 -0.00056137 0.00033089 -0.00055910 -0.01023246 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) -1 0 0 10.83026970125701 Matrix -0.01390255 -0.00087203 0.00035554 -0.00087622 -0.00990294 -0.00005693 0.00035383 -0.00005106 -0.00719201 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) -1 1 0 14.75916027682111 Matrix 0.00053893 0.00007798 0.00017309 0.00007785 0.00026663 -0.00064635 0.00017320 -0.00064638 -0.00026563 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) 0 -2 0 14.758906535715791 Matrix 0.00037798 -0.00015511 0.00049449 -0.00015574 0.00039911 0.00046364 0.00049420 0.00046381 -0.00015686 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) 0 -1 0 8.186751028639069 Matrix 0.21741012 0.00000885 0.00693241 -0.00001124 0.19304617 0.00001908 0.00694501 -0.00002031 0.19925724 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) 0 0 0 4.093490280903503 Matrix -0.86725846 -0.52465678 -0.24101939 -0.52558383 -0.25598845 0.41236220 -0.24141111 0.41203968 -0.70613027 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) 0 1 0 8.186979476875463 Matrix 0.19772490 0.00832700 -0.00445004 0.00832200 0.20721608 -0.00657248 -0.00444832 -0.00654887 0.20368572 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) 0 2 0 14.759159977102644 Matrix 0.00023467 -0.00007745 -0.00062560 -0.00007708 0.00053565 -0.00017998 -0.00062580 -0.00017989 -0.00023972 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) 1 -1 0 10.83000984684726 Matrix -0.00854544 0.00349266 0.00030452 0.00349672 -0.01458208 0.00055827 0.00030338 0.00056495 -0.01020702 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) 1 0 0 4.093260748808612 Matrix -0.84578228 0.52530331 -0.23691007 0.52516903 -0.25100215 -0.41254931 -0.23719802 -0.41249666 -0.70129251 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) 1 1 0 4.093489200262516 Matrix 0.01347380 -0.00035157 0.47840322 0.00030768 -1.16551414 0.00049382 0.47832235 -0.00055825 -0.69527910 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) 1 2 0 10.83026888436268 Matrix -0.00694069 0.00261774 -0.00030193 0.00262108 -0.01594756 -0.00027160 -0.00029732 -0.00027175 -0.00751565 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) 2 0 0 10.8300094383903 Matrix -0.01426370 0.00087884 0.00025571 0.00087390 -0.01004129 0.00004820 0.00026161 0.00005293 -0.00733144 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) 2 1 0 8.186749947967852 Matrix 0.19723947 -0.00832584 -0.00437416 -0.00831568 0.20745735 0.00657257 -0.00439693 0.00657333 0.20390446 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) 2 2 0 10.830182130762172 Matrix -0.00728917 -0.00261924 -0.00022587 -0.00262207 -0.01613959 0.00026933 -0.00022551 0.00027496 -0.00770555 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) 3 1 0 14.75890563654492 Matrix 0.00054874 -0.00007875 0.00017324 -0.00007788 0.00026578 0.00064764 0.00017360 0.00064761 -0.00026787 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) 3 2 0 14.758968997303505 Matrix 0.00021942 0.00007651 -0.00062990 0.00007766 0.00053324 0.00018010 -0.00062962 0.00018053 -0.00024411 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) -2 -2 0 14.180000000000003 Matrix 0.00692872 0.00264476 -0.00127220 -0.00228374 0.00700562 0.00071132 0.00126996 -0.00073226 0.00697961 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) -2 -1 0 12.28024022566334 Matrix 0.01880844 -0.00006989 0.00384224 -0.00008302 0.02030678 -0.00630294 -0.00286307 0.00481902 0.01900338 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) -2 0 0 14.179999999999998 Matrix 0.00727991 -0.00246038 0.00001691 0.00246067 0.00668923 0.00145996 0.00001138 -0.00145973 0.00685875 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) -1 -2 0 12.280240225663341 Matrix 0.02013547 0.00000765 0.00542827 -0.00000675 0.02017361 0.00000233 -0.00706952 -0.00000545 0.01785577 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) -1 -1 0 7.090000000000002 Matrix -1.04002389 0.03218202 -0.16004956 0.07110929 -0.98236245 0.03319979 0.10687190 -0.12580001 -0.97365514 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) -1 0 0 7.089999999999999 Matrix -0.95087599 0.01926405 0.05372276 -0.01926028 -1.07054627 0.15188491 0.05309093 -0.15185197 -0.97238721 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) -1 1 0 12.280240225663338 Matrix 0.01885226 0.00007821 -0.00289278 0.00007759 0.02028163 -0.00480758 0.00382715 0.00628875 0.01898212 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) 0 -2 0 14.18 Matrix 0.00691764 -0.00264069 -0.00125076 0.00228037 0.00700149 -0.00071001 0.00125284 0.00073037 0.00697498 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) 0 -1 0 7.09 Matrix -1.03968979 -0.03233384 -0.15961580 -0.07085898 -0.98117581 -0.03316945 0.10710500 0.12574022 -0.97242124 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) 0 1 0 7.09 Matrix -1.03968979 -0.07085898 0.10710500 -0.03233384 -0.98117581 0.12574022 -0.15961580 -0.03316945 -0.97242124 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) 0 2 0 14.18 Matrix 0.00691764 0.00228037 0.00125284 -0.00264069 0.00700149 0.00073037 -0.00125076 -0.00071001 0.00697498 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) 1 -1 0 12.280240225663338 Matrix 0.01885226 0.00007759 0.00382715 0.00007821 0.02028163 0.00628875 -0.00289278 -0.00480758 0.01898212 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) 1 0 0 7.09 Matrix -0.95087599 -0.01926028 0.05309093 0.01926405 -1.07054627 -0.15185197 0.05372276 0.15188491 -0.97238721 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) 1 1 0 7.090000000000002 Matrix -1.04002389 0.07110929 0.10687190 0.03218202 -0.98236245 -0.12580001 -0.16004956 0.03319979 -0.97365514 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) 1 2 0 12.280240225663341 Matrix 0.02013547 -0.00000675 -0.00706952 0.00000765 0.02017361 -0.00000545 0.00542827 0.00000233 0.01785577 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) 2 0 0 14.18 Matrix 0.00727991 0.00246067 0.00001138 -0.00246038 0.00668923 -0.00145973 0.00001691 0.00145996 0.00685875 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) 2 1 0 12.28024022566334 Matrix 0.01880844 -0.00008302 -0.00286307 -0.00006989 0.02030678 0.00481902 0.00384224 -0.00630294 0.01900338 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) 2 2 0 14.180000000000003 Matrix 0.00692872 -0.00228374 0.00126996 0.00264476 0.00700562 -0.00073226 -0.00127220 0.00071132 0.00697961 -------------------------------------------------------------------------------- ================================================================================