================================================================================ GROGU INFORMATION #-------------------------------------------------------------------------------- #Metadata #grogupy version: 0.3.1 #Architecture: CPU #SLURM job ID: Could not be determined. #Input file: /v/jejbkv/SCHOOL/CrI3_U/CrI3.fdf #-------------------------------------------------------------------------------- #Hamiltonian #Spin model: generalised-grogu #Spin mode: SPIN-ORBIT #Number of orbitals: 216 #Unique ID: 7110658683930271060 4082550639901957154 #-------------------------------------------------------------------------------- #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: -17.91522525 # 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) 0.01178762 -0.00680770 14.99994846 1.85346376 0.00000450 0.00000788 1.00000000 1Cr(l:2) 3.55609726 2.04029820 14.99998050 1.85347290 0.00000974 0.00001691 1.00000000 ================================================================================ Intra-atomic anisotropy tensor (meV) -------------------------------------------------------------------------------- 0Cr(l:2) Matrix 0.29997488 0.00013541 -0.00037044 0.00013541 0.29916421 -0.00014866 -0.00037044 -0.00014866 0.00000000 -------------------------------------------------------------------------------- 1Cr(l:2) Matrix 0.30017456 -0.00006188 -0.00062237 -0.00006188 0.29910691 -0.00054769 -0.00062237 -0.00054769 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 0.00620940 -0.00081389 0.00139452 0.00122568 0.00645420 -0.00095170 -0.00151458 0.00067460 0.00623307 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) -2 -1 0 12.28024022566334 Matrix 0.02674401 -0.00013275 -0.00555138 -0.00012644 0.02784029 0.00939717 0.00626039 -0.01027075 0.02671836 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) -2 0 0 14.179999999999998 Matrix 0.00665831 0.00101774 0.00017659 -0.00101785 0.00609222 -0.00170474 0.00018430 0.00170458 0.00603447 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) -1 -2 0 12.280240225663341 Matrix 0.02815934 -0.00000524 -0.01152002 0.00000623 0.02761478 -0.00000469 0.01058911 0.00000969 0.02543736 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) -1 -1 0 7.090000000000002 Matrix -1.05385162 0.12312861 0.08667541 0.01344723 -0.97417786 -0.14690737 -0.16889854 0.00430821 -0.97494356 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) -1 0 0 7.089999999999999 Matrix -0.93362592 -0.05408877 0.08194641 0.05405215 -1.09080769 -0.14542190 0.08219448 0.14546063 -0.97375402 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) -1 1 0 12.280240225663338 Matrix 0.02657242 0.00012846 0.00623329 0.00013103 0.02767482 0.01024449 -0.00563070 -0.00938073 0.02656406 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) 0 -2 0 14.18 Matrix 0.00619078 0.00081116 0.00138311 -0.00122444 0.00644997 0.00095288 -0.00151434 -0.00067348 0.00622627 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) 0 -1 0 7.09 Matrix -1.05110566 -0.12238978 0.08689999 -0.01424778 -0.97250638 0.14665982 -0.16782381 -0.00390462 -0.97330185 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) 0 1 0 7.09 Matrix -1.05110566 -0.01424778 -0.16782381 -0.12238978 -0.97250638 -0.00390462 0.08689999 0.14665982 -0.97330185 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) 0 2 0 14.18 Matrix 0.00619078 -0.00122444 -0.00151434 0.00081116 0.00644997 -0.00067348 0.00138311 0.00095288 0.00622627 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) 1 -1 0 12.280240225663338 Matrix 0.02657242 0.00013103 -0.00563070 0.00012846 0.02767482 -0.00938073 0.00623329 0.01024449 0.02656406 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) 1 0 0 7.089999999999999 Matrix -0.93362592 0.05405215 0.08219448 -0.05408877 -1.09080769 0.14546063 0.08194641 -0.14542190 -0.97375402 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) 1 1 0 7.090000000000002 Matrix -1.05385162 0.01344723 -0.16889854 0.12312861 -0.97417786 0.00430821 0.08667541 -0.14690737 -0.97494356 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) 1 2 0 12.280240225663341 Matrix 0.02815934 0.00000623 0.01058911 -0.00000524 0.02761478 0.00000969 -0.01152002 -0.00000469 0.02543736 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) 2 0 0 14.179999999999998 Matrix 0.00665831 -0.00101785 0.00018430 0.00101774 0.00609222 0.00170458 0.00017659 -0.00170474 0.00603447 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) 2 1 0 12.28024022566334 Matrix 0.02674401 -0.00012644 0.00626039 -0.00013275 0.02784029 -0.01027075 -0.00555138 0.00939717 0.02671836 -------------------------------------------------------------------------------- 0Cr(l:2) 0Cr(l:2) 2 2 0 14.180000000000003 Matrix 0.00620940 0.00122568 -0.00151458 -0.00081389 0.00645420 0.00067460 0.00139452 -0.00095170 0.00623307 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) -3 -2 0 14.75923261983488 Matrix 0.00004046 0.00009855 -0.00058674 0.00010186 0.00024928 0.00022682 -0.00058629 0.00022796 -0.00054169 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) -3 -1 0 14.759564506692302 Matrix 0.00031584 -0.00004697 0.00010537 -0.00004473 -0.00000224 0.00064898 0.00010584 0.00064848 -0.00054622 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) -2 -2 0 10.830002687722093 Matrix -0.02299447 -0.00227948 -0.00047689 -0.00228073 -0.03023385 0.00023339 -0.00047342 0.00023314 -0.02340007 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) -2 -1 0 8.187225117027198 Matrix 0.03900509 -0.00918361 -0.00737115 -0.00921343 0.04740371 0.01161405 -0.00738663 0.01163225 0.04911840 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) -2 0 0 10.830907257367421 Matrix -0.02922818 0.00093055 0.00030808 0.00091838 -0.02485514 0.00017649 0.00031456 0.00019510 -0.02313653 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) -1 -2 0 10.829550725017985 Matrix -0.02283097 0.00227157 -0.00060899 0.00228463 -0.03036233 -0.00023375 -0.00059348 -0.00023669 -0.02352784 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) -1 -1 0 4.093014269038265 Matrix -0.53340781 -0.00073899 0.65643170 0.00026677 -1.96687091 0.00096437 0.65634370 -0.00179441 -1.45679695 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) -1 0 0 4.094210877246568 Matrix -1.59392551 0.62405647 -0.32570002 0.62368714 -0.88455127 -0.56619533 -0.32621488 -0.56608238 -1.44710812 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) -1 1 0 10.83090760777588 Matrix -0.02449313 0.00319374 0.00023426 0.00320495 -0.02878351 0.00072294 0.00023773 0.00073961 -0.02633013 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) 0 -2 0 14.758237685963975 Matrix 0.00004387 -0.00010081 -0.00058176 -0.00009946 0.00024818 -0.00022680 -0.00058250 -0.00022621 -0.00054417 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) 0 -1 0 8.186029348604892 Matrix 0.03987813 0.00920314 -0.00765883 0.00918023 0.04759112 -0.01164077 -0.00764542 -0.01157559 0.04924797 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) 0 0 0 4.093015196286711 Matrix -1.61180877 -0.62308841 -0.33139494 -0.62483474 -0.88663799 0.56640273 -0.33286099 0.56544676 -1.44917248 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) 0 1 0 8.187226044140179 Matrix 0.06060681 0.00001280 0.01237019 -0.00000340 0.03146458 0.00001932 0.01239404 -0.00002728 0.04465865 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) 0 2 0 14.759565278105603 Matrix 0.00017557 -0.00014531 0.00052654 -0.00014702 0.00017200 0.00039002 0.00052577 0.00039000 -0.00046098 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) 1 -1 0 14.758237943124863 Matrix 0.00029142 0.00004638 0.00010664 0.00004556 -0.00000442 -0.00064864 0.00010737 -0.00064887 -0.00054857 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) 1 0 0 10.82955142592267 Matrix -0.02878970 -0.00091536 0.00042667 -0.00092938 -0.02480688 -0.00019853 0.00042350 -0.00018030 -0.02308283 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) 1 1 0 10.83000373903523 Matrix -0.02428211 -0.00320356 0.00031261 -0.00320331 -0.02864661 -0.00073478 0.00031933 -0.00073061 -0.02618871 -------------------------------------------------------------------------------- 0Cr(l:2) 1Cr(l:2) 1 2 0 14.759233648409065 Matrix 0.00014237 0.00014706 0.00052028 0.00014427 0.00017005 -0.00038987 0.00052114 -0.00038919 -0.00046228 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) -1 -2 0 14.759233648409065 Matrix 0.00014237 0.00014427 0.00052114 0.00014706 0.00017005 -0.00038919 0.00052028 -0.00038987 -0.00046228 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) -1 -1 0 10.83000373903523 Matrix -0.02428211 -0.00320331 0.00031933 -0.00320356 -0.02864661 -0.00073061 0.00031261 -0.00073478 -0.02618871 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) -1 0 0 10.82955142592267 Matrix -0.02878970 -0.00092938 0.00042350 -0.00091536 -0.02480688 -0.00018030 0.00042667 -0.00019853 -0.02308283 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) -1 1 0 14.758237943124863 Matrix 0.00029142 0.00004556 0.00010737 0.00004638 -0.00000442 -0.00064887 0.00010664 -0.00064864 -0.00054857 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) 0 -2 0 14.759565278105603 Matrix 0.00017557 -0.00014702 0.00052577 -0.00014531 0.00017200 0.00039000 0.00052654 0.00039002 -0.00046098 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) 0 -1 0 8.187226044140179 Matrix 0.06060681 -0.00000340 0.01239404 0.00001280 0.03146458 -0.00002728 0.01237019 0.00001932 0.04465865 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) 0 0 0 4.093015196286711 Matrix -1.61180877 -0.62483474 -0.33286099 -0.62308841 -0.88663799 0.56544676 -0.33139494 0.56640273 -1.44917248 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) 0 1 0 8.186029348604892 Matrix 0.03987813 0.00918023 -0.00764542 0.00920314 0.04759112 -0.01157559 -0.00765883 -0.01164077 0.04924797 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) 0 2 0 14.758237685963975 Matrix 0.00004387 -0.00009946 -0.00058250 -0.00010081 0.00024818 -0.00022621 -0.00058176 -0.00022680 -0.00054417 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) 1 -1 0 10.83090760777588 Matrix -0.02449313 0.00320495 0.00023773 0.00319374 -0.02878351 0.00073961 0.00023426 0.00072294 -0.02633013 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) 1 0 0 4.094210877246568 Matrix -1.59392551 0.62368714 -0.32621488 0.62405647 -0.88455127 -0.56608238 -0.32570002 -0.56619533 -1.44710812 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) 1 1 0 4.093014269038265 Matrix -0.53340781 0.00026677 0.65634370 -0.00073899 -1.96687091 -0.00179441 0.65643170 0.00096437 -1.45679695 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) 1 2 0 10.829550725017985 Matrix -0.02283097 0.00228463 -0.00059348 0.00227157 -0.03036233 -0.00023669 -0.00060899 -0.00023375 -0.02352784 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) 2 0 0 10.830907257367421 Matrix -0.02922818 0.00091838 0.00031456 0.00093055 -0.02485514 0.00019510 0.00030808 0.00017649 -0.02313653 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) 2 1 0 8.187225117027198 Matrix 0.03900509 -0.00921343 -0.00738663 -0.00918361 0.04740371 0.01163225 -0.00737115 0.01161405 0.04911840 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) 2 2 0 10.830002687722093 Matrix -0.02299447 -0.00228073 -0.00047342 -0.00227948 -0.03023385 0.00023314 -0.00047689 0.00023339 -0.02340007 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) 3 1 0 14.759564506692303 Matrix 0.00031584 -0.00004473 0.00010584 -0.00004697 -0.00000224 0.00064848 0.00010537 0.00064898 -0.00054622 -------------------------------------------------------------------------------- 1Cr(l:2) 0Cr(l:2) 3 2 0 14.75923261983488 Matrix 0.00004046 0.00010186 -0.00058629 0.00009855 0.00024928 0.00022796 -0.00058674 0.00022682 -0.00054169 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) -2 -2 0 14.180000000000003 Matrix 0.00620715 0.00122281 -0.00151708 -0.00081067 0.00645259 0.00067452 0.00139615 -0.00095282 0.00622938 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) -2 -1 0 12.28024022566334 Matrix 0.02671313 -0.00012559 0.00625805 -0.00013443 0.02780778 -0.01026939 -0.00555354 0.00939515 0.02668838 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) -2 0 0 14.179999999999998 Matrix 0.00665947 -0.00101912 0.00018474 0.00101903 0.00609376 0.00170347 0.00017553 -0.00170400 0.00603710 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) -1 -2 0 12.280240225663341 Matrix 0.02812770 -0.00000034 0.01058824 -0.00000005 0.02758334 0.00000453 -0.01151756 -0.00000234 0.02540752 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) -1 -1 0 7.090000000000002 Matrix -1.05293174 0.01387809 -0.16866133 0.12267407 -0.97326267 0.00413222 0.08640078 -0.14676440 -0.97412730 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) -1 0 0 7.089999999999999 Matrix -0.93419436 0.05425673 0.08223474 -0.05435209 -1.09142009 0.14557380 0.08191622 -0.14559748 -0.97429835 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) -1 1 0 12.280240225663338 Matrix 0.02664078 0.00012773 -0.00563466 0.00013229 0.02774345 -0.00938525 0.00623859 0.01025002 0.02662989 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) 0 -2 0 14.18 Matrix 0.00619237 -0.00122561 -0.00151241 0.00081254 0.00645148 -0.00067488 0.00138152 0.00095378 0.00622870 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) 0 -1 0 7.089999999999999 Matrix -1.05167547 -0.01404741 -0.16793104 -0.12265649 -0.97311348 -0.00402713 0.08697851 0.14678080 -0.97384265 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) 0 1 0 7.09 Matrix -1.05167547 -0.12265649 0.08697851 -0.01404741 -0.97311348 0.14678080 -0.16793104 -0.00402713 -0.97384265 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) 0 2 0 14.18 Matrix 0.00619237 0.00081254 0.00138152 -0.00122561 0.00645148 0.00095378 -0.00151241 -0.00067488 0.00622870 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) 1 -1 0 12.280240225663338 Matrix 0.02664078 0.00013229 0.00623859 0.00012773 0.02774345 0.01025002 -0.00563466 -0.00938525 0.02662989 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) 1 0 0 7.09 Matrix -0.93419436 -0.05435209 0.08191622 0.05425673 -1.09142009 -0.14559748 0.08223474 0.14557380 -0.97429835 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) 1 1 0 7.090000000000002 Matrix -1.05293174 0.12267407 0.08640078 0.01387809 -0.97326267 -0.14676440 -0.16866133 0.00413222 -0.97412730 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) 1 2 0 12.280240225663341 Matrix 0.02812770 -0.00000005 -0.01151756 -0.00000034 0.02758334 -0.00000234 0.01058824 0.00000453 0.02540752 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) 2 0 0 14.18 Matrix 0.00665947 0.00101903 0.00017553 -0.00101912 0.00609376 -0.00170400 0.00018474 0.00170347 0.00603710 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) 2 1 0 12.28024022566334 Matrix 0.02671313 -0.00013443 -0.00555354 -0.00012559 0.02780778 0.00939515 0.00625805 -0.01026939 0.02668838 -------------------------------------------------------------------------------- 1Cr(l:2) 1Cr(l:2) 2 2 0 14.180000000000003 Matrix 0.00620715 -0.00081067 0.00139615 0.00122281 0.00645259 -0.00095282 -0.00151708 0.00067452 0.00622938 -------------------------------------------------------------------------------- ================================================================================