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本帖最后由 Wenlin 于 2025-3-27 17:48 编辑
求助大家，我用VASP优化一个阳离子结构时程序中断报错，这是我的INCAR和报错文件，麻烦大家帮我看一下，谢谢各位老师
报错信息：
running 16 mpi-ranks, on 1 nodes
distrk: each k-point on 8 cores, 2 groups
distr: one band on 4 cores, 2 groups
vasp.6.4.1 05Apr23 (build Feb 10 2025 04:12:33) complex
POSCAR found type information on POSCAR AmO H
POSCAR found : 3 types and 25 ions
scaLAPACK will be used
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.905277611190E+03 0.90528E+03 -0.15653E+04 1168 0.664E+02
DAV: 2 0.341967348263E+03 -0.56331E+03 -0.53405E+03 1706 0.150E+02
DAV: 3 -0.234956986057E+02 -0.36546E+03 -0.35364E+03 1536 0.135E+02
DAV: 4 -0.114261955036E+03 -0.90766E+02 -0.78175E+02 1118 0.729E+01
BRMIX: very serious problems
the old and the new charge density differ
old charge density: 81.00000 new 78.00000
DAV: 5 -0.120459607121E+03 -0.61977E+01 -0.54978E+01 1248 0.197E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 81.00000 new 78.00000
0.273E+01
DAV: 6 -0.110530498791E+03 0.99291E+01 -0.45278E+01 1224 0.266E+01 0.113E+01
DAV: 7 -0.110239768950E+03 0.29073E+00 -0.42992E+00 1282 0.188E+01 0.680E+00
DAV: 8 -0.108725359228E+03 0.15144E+01 -0.94830E-01 1228 0.494E+00 0.340E+00
DAV: 9 -0.106867500079E+03 0.18579E+01 -0.35405E-01 1360 0.350E+00 0.122E+00
DAV: 10 -0.107175468673E+03 -0.30797E+00 -0.54302E-02 1396 0.207E+00 0.760E-01
DAV: 11 -0.107707517295E+03 -0.53205E+00 -0.46544E-02 1266 0.123E+00 0.599E-01
DAV: 12 -0.107835083858E+03 -0.12757E+00 -0.42644E-02 1240 0.118E+00 0.458E-01
DAV: 13 -0.108178416905E+03 -0.34333E+00 -0.17879E-02 1264 0.769E-01 0.300E-01
DAV: 14 -0.108588032051E+03 -0.40962E+00 -0.90282E-03 1212 0.688E-01 0.177E-01
DAV: 15 -0.108885862425E+03 -0.29783E+00 -0.39560E-03 1504 0.514E-01 0.117E-01
DAV: 16 -0.109068813837E+03 -0.18295E+00 -0.15223E-03 1264 0.227E-01 0.883E-02
DAV: 17 -0.109190193417E+03 -0.12138E+00 -0.10457E-03 1358 0.173E-01 0.659E-02
DAV: 18 -0.109300700577E+03 -0.11051E+00 -0.57266E-04 1216 0.162E-01 0.414E-02
DAV: 19 -0.109331984123E+03 -0.31284E-01 -0.23250E-04 1256 0.899E-02 0.303E-02
DAV: 20 -0.109355003116E+03 -0.23019E-01 -0.17138E-04 1120 0.662E-02 0.246E-02
DAV: 21 -0.109376986856E+03 -0.21984E-01 -0.11981E-04 1136 0.556E-02 0.181E-02
DAV: 22 -0.109392614483E+03 -0.15628E-01 -0.87979E-05 1248 0.432E-02 0.125E-02
DAV: 23 -0.109400149686E+03 -0.75352E-02 -0.63087E-05 1216 0.369E-02 0.108E-02
DAV: 24 -0.109405150978E+03 -0.50013E-02 -0.44131E-05 1312 0.339E-02 0.870E-03
DAV: 25 -0.109409909013E+03 -0.47580E-02 -0.39717E-05 1312 0.324E-02 0.689E-03
DAV: 26 -0.109413278961E+03 -0.33699E-02 -0.28895E-05 1264 0.314E-02 0.555E-03
DAV: 27 -0.109415016030E+03 -0.17371E-02 -0.21384E-05 1256 0.289E-02 0.546E-03
DAV: 28 -0.109415836889E+03 -0.82086E-03 -0.18818E-05 1184 0.264E-02 0.594E-03
DAV: 29 -0.109415865817E+03 -0.28927E-04 -0.14890E-05 1096 0.227E-02 0.121E-02
DAV: 30 -0.109416208524E+03 -0.34271E-03 -0.12918E-05 1112 0.255E-02 0.151E-02
DAV: 31 -0.109416353727E+03 -0.14520E-03 -0.10468E-05 1080 0.225E-02 0.197E-02
DAV: 32 -0.109416482468E+03 -0.12874E-03 -0.87711E-06 1048 0.205E-02 0.249E-02
DAV: 33 -0.109416562099E+03 -0.79631E-04 -0.71854E-06 1056 0.193E-02 0.303E-02
DAV: 34 -0.109416608539E+03 -0.46440E-04 -0.66741E-06 1088 0.181E-02 0.358E-02
DAV: 35 -0.109416622169E+03 -0.13630E-04 -0.60135E-06 928 0.175E-02 0.407E-02
DAV: 36 -0.109416684635E+03 -0.62465E-04 -0.48094E-06 968 0.169E-02 0.459E-02
DAV: 37 -0.109416715486E+03 -0.30852E-04 -0.44144E-06 1040 0.157E-02 0.510E-02
DAV: 38 -0.109416726840E+03 -0.11353E-04 -0.38390E-06 896 0.147E-02 0.555E-02
DAV: 39 -0.109416740737E+03 -0.13898E-04 -0.39683E-06 840 0.140E-02 0.595E-02
DAV: 40 -0.109416748820E+03 -0.80830E-05 -0.33959E-06 800 0.133E-02 0.636E-02
DAV: 41 -0.109416762274E+03 -0.13454E-04 -0.31833E-06 856 0.126E-02 0.674E-02
DAV: 42 -0.109416768548E+03 -0.62740E-05 -0.27993E-06 800 0.119E-02 0.710E-02
DAV: 43 -0.109416774238E+03 -0.56896E-05 -0.27325E-06 768 0.113E-02 0.745E-02
DAV: 44 -0.109416782567E+03 -0.83291E-05 -0.22096E-06 816 0.109E-02 0.777E-02
DAV: 45 -0.109416788561E+03 -0.59941E-05 -0.23679E-06 794 0.104E-02 0.807E-02
DAV: 46 -0.109416793180E+03 -0.46187E-05 -0.19874E-06 698 0.986E-03 0.835E-02
DAV: 47 -0.109416800450E+03 -0.72701E-05 -0.20209E-06 732 0.943E-03 0.862E-02
DAV: 48 -0.109416804280E+03 -0.38301E-05 -0.17420E-06 762 0.889E-03 0.888E-02
DAV: 49 -0.109416807197E+03 -0.29168E-05 -0.15191E-06 666 0.844E-03 0.914E-02
DAV: 50 -0.109416812019E+03 -0.48220E-05 -0.13013E-06 666 0.802E-03 0.938E-02
DAV: 51 -0.109416812502E+03 -0.48366E-06 -0.13077E-06 698 0.767E-03
forrtl: severe (154): array index out of bounds
Image PC Routine Line Source
vasp 0000000001E4163B Unknown Unknown Unknown
libc.so.6 000014AA7683E6F0 Unknown Unknown Unknown
vasp 0000000000EBF3D1 Unknown Unknown Unknown
vasp 0000000000EBD1CB Unknown Unknown Unknown
vasp 0000000000E86022 Unknown Unknown Unknown
vasp 0000000000E80728 Unknown Unknown Unknown
vasp 0000000000FA0209 Unknown Unknown Unknown
vasp 00000000011482FD Unknown Unknown Unknown
vasp 00000000011406E3 Unknown Unknown Unknown
vasp 0000000001DE8C22 Unknown Unknown Unknown
vasp 0000000000408462 Unknown Unknown Unknown
libc.so.6 000014AA76829590 Unknown Unknown Unknown
libc.so.6 000014AA76829640 __libc_start_main Unknown Unknown
vasp 0000000000408365 Unknown Unknown Unknown
forrtl: severe (154): array index out of bounds
Image PC Routine Line Source
vasp 0000000001E4163B Unknown Unknown Unknown
libc.so.6 0000152322A3E6F0 Unknown Unknown Unknown
vasp 0000000000EBF3D1 Unknown Unknown Unknown
vasp 0000000000EBD1CB Unknown Unknown Unknown
vasp 0000000000E86022 Unknown Unknown Unknown
vasp 0000000000E80728 Unknown Unknown Unknown
vasp 0000000000FA0209 Unknown Unknown Unknown
vasp 00000000011482FD Unknown Unknown Unknown
vasp 00000000011406E3 Unknown Unknown Unknown
vasp 0000000001DE8C22 Unknown Unknown Unknown
vasp 0000000000408462 Unknown Unknown Unknown
libc.so.6 0000152322A29590 Unknown Unknown Unknown
libc.so.6 0000152322A29640 __libc_start_main Unknown Unknown
vasp 0000000000408365 Unknown Unknown Unknown
forrtl: severe (154): array index out of bounds
Image PC Routine Line Source
vasp 0000000001E4163B Unknown Unknown Unknown
libc.so.6 00001550CDE3E6F0 Unknown Unknown Unknown
vasp 0000000000EBF3D1 Unknown Unknown Unknown
vasp 0000000000EBD1CB Unknown Unknown Unknown
vasp 0000000000E86022 Unknown Unknown Unknown
vasp 0000000000E80728 Unknown Unknown Unknown
vasp 0000000000FA0209 Unknown Unknown Unknown
vasp 00000000011482FD Unknown Unknown Unknown
vasp 00000000011406E3 Unknown Unknown Unknown
vasp 0000000001DE8C22 Unknown Unknown Unknown
vasp 0000000000408462 Unknown Unknown Unknown
libc.so.6 00001550CDE29590 Unknown Unknown Unknown
libc.so.6 00001550CDE29640 __libc_start_main Unknown Unknown
vasp 0000000000408365 Unknown Unknown Unknown
forrtl: severe (154): array index out of bounds
Image PC Routine Line Source
vasp 0000000001E4163B Unknown Unknown Unknown
libc.so.6 000014917AC3E6F0 Unknown Unknown Unknown
vasp 0000000000EBF3D1 Unknown Unknown Unknown
vasp 0000000000EBD1CB Unknown Unknown Unknown
vasp 0000000000E86022 Unknown Unknown Unknown
vasp 0000000000E80728 Unknown Unknown Unknown
vasp 0000000000FA0209 Unknown Unknown Unknown
vasp 00000000011482FD Unknown Unknown Unknown
vasp 00000000011406E3 Unknown Unknown Unknown
vasp 0000000001DE8C22 Unknown Unknown Unknown
vasp 0000000000408462 Unknown Unknown Unknown
libc.so.6 000014917AC29590 Unknown Unknown Unknown
libc.so.6 000014917AC29640 __libc_start_main Unknown Unknown
vasp 0000000000408365 Unknown Unknown Unknown
forrtl: severe (154): array index out of bounds
Image PC Routine Line Source
vasp 0000000001E4163B Unknown Unknown Unknown
libc.so.6 000014BBEBE3E6F0 Unknown Unknown Unknown
vasp 0000000000EBF3D1 Unknown Unknown Unknown
vasp 0000000000EBD1CB Unknown Unknown Unknown
vasp 0000000000E86022 Unknown Unknown Unknown
vasp 0000000000E80728 Unknown Unknown Unknown
vasp 0000000000FA0209 Unknown Unknown Unknown
vasp 00000000011482FD Unknown Unknown Unknown
vasp 00000000011406E3 Unknown Unknown Unknown
vasp 0000000001DE8C22 Unknown Unknown Unknown
vasp 0000000000408462 Unknown Unknown Unknown
libc.so.6 000014BBEBE29590 Unknown Unknown Unknown
libc.so.6 000014BBEBE29640 __libc_start_main Unknown Unknown
vasp 0000000000408365 Unknown Unknown Unknown
forrtl: severe (154): array index out of bounds
Image PC Routine Line Source
vasp 0000000001E4163B Unknown Unknown Unknown
libc.so.6 000015147923E6F0 Unknown Unknown Unknown
vasp 0000000000EBF3D1 Unknown Unknown Unknown
vasp 0000000000EBD1CB Unknown Unknown Unknown
vasp 0000000000E86022 Unknown Unknown Unknown
vasp 0000000000E80728 Unknown Unknown Unknown
vasp 0000000000FA0209 Unknown Unknown Unknown
vasp 00000000011482FD Unknown Unknown Unknown
vasp 00000000011406E3 Unknown Unknown Unknown
vasp 0000000001DE8C22 Unknown Unknown Unknown
vasp 0000000000408462 Unknown Unknown Unknown
libc.so.6 0000151479229590 Unknown Unknown Unknown
libc.so.6 0000151479229640 __libc_start_main Unknown Unknown
vasp 0000000000408365 Unknown Unknown Unknown
forrtl: severe (154): array index out of bounds
Image PC Routine Line Source
vasp 0000000001E4163B Unknown Unknown Unknown
libc.so.6 00001485E963E6F0 Unknown Unknown Unknown
vasp 0000000000EBF3D1 Unknown Unknown Unknown
vasp 0000000000EBD1CB Unknown Unknown Unknown
vasp 0000000000E86022 Unknown Unknown Unknown
vasp 0000000000E80728 Unknown Unknown Unknown
vasp 0000000000FA0209 Unknown Unknown Unknown
vasp 00000000011482FD Unknown Unknown Unknown
vasp 00000000011406E3 Unknown Unknown Unknown
vasp 0000000001DE8C22 Unknown Unknown Unknown
vasp 0000000000408462 Unknown Unknown Unknown
libc.so.6 00001485E9629590 Unknown Unknown Unknown
libc.so.6 00001485E9629640 __libc_start_main Unknown Unknown
vasp 0000000000408365 Unknown Unknown Unknown
forrtl: severe (154): array index out of bounds
Image PC Routine Line Source
vasp 0000000001E4163B Unknown Unknown Unknown
libc.so.6 00001531D7E3E6F0 Unknown Unknown Unknown
vasp 0000000000EBF3D9 Unknown Unknown Unknown
vasp 0000000000EBD1CB Unknown Unknown Unknown
vasp 0000000000E86022 Unknown Unknown Unknown
vasp 0000000000E80728 Unknown Unknown Unknown
vasp 0000000000FA0209 Unknown Unknown Unknown
vasp 00000000011482FD Unknown Unknown Unknown
vasp 00000000011406E3 Unknown Unknown Unknown
vasp 0000000001DE8C22 Unknown Unknown Unknown
vasp 0000000000408462 Unknown Unknown Unknown
libc.so.6 00001531D7E29590 Unknown Unknown Unknown
libc.so.6 00001531D7E29640 __libc_start_main Unknown Unknown
vasp 0000000000408365 Unknown Unknown Unknown
forrtl: severe (154): array index out of bounds
Image PC Routine Line Source
vasp 0000000001E4163B Unknown Unknown Unknown
libc.so.6 0000154881E3E6F0 Unknown Unknown Unknown
vasp 0000000000EBF3D1 Unknown Unknown Unknown
vasp 0000000000EBD1CB Unknown Unknown Unknown
vasp 0000000000E86022 Unknown Unknown Unknown
vasp 0000000000E80728 Unknown Unknown Unknown
vasp 0000000000FA0209 Unknown Unknown Unknown
vasp 00000000011482FD Unknown Unknown Unknown
vasp 00000000011406E3 Unknown Unknown Unknown
vasp 0000000001DE8C22 Unknown Unknown Unknown
vasp 0000000000408462 Unknown Unknown Unknown
libc.so.6 0000154881E29590 Unknown Unknown Unknown
libc.so.6 0000154881E29640 __libc_start_main Unknown Unknown
vasp 0000000000408365 Unknown Unknown Unknown
forrtl: severe (154): array index out of bounds
Image PC Routine Line Source
vasp 0000000001E4163B Unknown Unknown Unknown
libc.so.6 0000149672C3E6F0 Unknown Unknown Unknown
vasp 0000000000EBF3D9 Unknown Unknown Unknown
vasp 0000000000EBD1CB Unknown Unknown Unknown
vasp 0000000000E86022 Unknown Unknown Unknown
vasp 0000000000E80728 Unknown Unknown Unknown
vasp 0000000000FA0209 Unknown Unknown Unknown
vasp 00000000011482FD Unknown Unknown Unknown
vasp 00000000011406E3 Unknown Unknown Unknown
vasp 0000000001DE8C22 Unknown Unknown Unknown
vasp 0000000000408462 Unknown Unknown Unknown
libc.so.6 0000149672C29590 Unknown Unknown Unknown
libc.so.6 0000149672C29640 __libc_start_main Unknown Unknown
vasp 0000000000408365 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
vasp 0000000001E4160A Unknown Unknown Unknown
libc.so.6 000014C1FA83E6F0 Unknown Unknown Unknown
vasp 0000000000EBF3BC Unknown Unknown Unknown
vasp 0000000000EBD1CB Unknown Unknown Unknown
vasp 0000000000E86022 Unknown Unknown Unknown
vasp 0000000000E80728 Unknown Unknown Unknown
vasp 0000000000FA0209 Unknown Unknown Unknown
vasp 00000000011482FD Unknown Unknown Unknown
vasp 00000000011406E3 Unknown Unknown Unknown
vasp 0000000001DE8C22 Unknown Unknown Unknown
vasp 0000000000408462 Unknown Unknown Unknown
libc.so.6 000014C1FA829590 Unknown Unknown Unknown
libc.so.6 000014C1FA829640 __libc_start_main Unknown Unknown
vasp 0000000000408365 Unknown Unknown Unknown
forrtl: severe (154): array index out of bounds
Image PC Routine Line Source
vasp 0000000001E4163B Unknown Unknown Unknown
libc.so.6 000014D90783E6F0 Unknown Unknown Unknown
vasp 0000000000EBF3D1 Unknown Unknown Unknown
vasp 0000000000EBD1CB Unknown Unknown Unknown
vasp 0000000000E86022 Unknown Unknown Unknown
vasp 0000000000E80728 Unknown Unknown Unknown
vasp 0000000000FA0209 Unknown Unknown Unknown
vasp 00000000011482FD Unknown Unknown Unknown
vasp 00000000011406E3 Unknown Unknown Unknown
vasp 0000000001DE8C22 Unknown Unknown Unknown
vasp 0000000000408462 Unknown Unknown Unknown
libc.so.6 000014D907829590 Unknown Unknown Unknown
libc.so.6 000014D907829640 __libc_start_main Unknown Unknown
vasp 0000000000408365 Unknown Unknown Unknown
forrtl: severe (154): array index out of bounds
Image PC Routine Line Source
vasp 0000000001E4163B Unknown Unknown Unknown
libc.so.6 0000147E2483E6F0 Unknown Unknown Unknown
vasp 0000000000EBF3D1 Unknown Unknown Unknown
vasp 0000000000EBD1CB Unknown Unknown Unknown
vasp 0000000000E86022 Unknown Unknown Unknown
vasp 0000000000E80728 Unknown Unknown Unknown
vasp 0000000000FA0209 Unknown Unknown Unknown
vasp 00000000011482FD Unknown Unknown Unknown
vasp 00000000011406E3 Unknown Unknown Unknown
vasp 0000000001DE8C22 Unknown Unknown Unknown
vasp 0000000000408462 Unknown Unknown Unknown
libc.so.6 0000147E24829590 Unknown Unknown Unknown
libc.so.6 0000147E24829640 __libc_start_main Unknown Unknown
vasp 0000000000408365 Unknown Unknown Unknown
forrtl: severe (154): array index out of bounds
Image PC Routine Line Source
vasp 0000000001E4163B Unknown Unknown Unknown
libc.so.6 000015498663E6F0 Unknown Unknown Unknown
vasp 0000000000EBF3D1 Unknown Unknown Unknown
vasp 0000000000EBD1CB Unknown Unknown Unknown
vasp 0000000000E86022 Unknown Unknown Unknown
vasp 0000000000E80728 Unknown Unknown Unknown
vasp 0000000000FA0209 Unknown Unknown Unknown
vasp 00000000011482FD Unknown Unknown Unknown
vasp 00000000011406E3 Unknown Unknown Unknown
vasp 0000000001DE8C22 Unknown Unknown Unknown
vasp 0000000000408462 Unknown Unknown Unknown
libc.so.6 0000154986629590 Unknown Unknown Unknown
libc.so.6 0000154986629640 __libc_start_main Unknown Unknown
vasp 0000000000408365 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
vasp 0000000001E4160A Unknown Unknown Unknown
libc.so.6 0000154D14A3E6F0 Unknown Unknown Unknown
vasp 0000000000EBF3BC Unknown Unknown Unknown
vasp 0000000000EBD1CB Unknown Unknown Unknown
vasp 0000000000E86022 Unknown Unknown Unknown
vasp 0000000000E80728 Unknown Unknown Unknown
vasp 0000000000FA0209 Unknown Unknown Unknown
vasp 00000000011482FD Unknown Unknown Unknown
vasp 00000000011406E3 Unknown Unknown Unknown
vasp 0000000001DE8C22 Unknown Unknown Unknown
vasp 0000000000408462 Unknown Unknown Unknown
libc.so.6 0000154D14A29590 Unknown Unknown Unknown
libc.so.6 0000154D14A29640 __libc_start_main Unknown Unknown
vasp 0000000000408365 Unknown Unknown Unknown
forrtl: severe (154): array index out of bounds
Image PC Routine Line Source
vasp 0000000001E4163B Unknown Unknown Unknown
libc.so.6 0000147A5B43E6F0 Unknown Unknown Unknown
vasp 0000000000EBF3D1 Unknown Unknown Unknown
vasp 0000000000EBD1CB Unknown Unknown Unknown
vasp 0000000000E86022 Unknown Unknown Unknown
vasp 0000000000E80728 Unknown Unknown Unknown
vasp 0000000000FA0209 Unknown Unknown Unknown
vasp 00000000011482FD Unknown Unknown Unknown
vasp 00000000011406E3 Unknown Unknown Unknown
vasp 0000000001DE8C22 Unknown Unknown Unknown
vasp 0000000000408462 Unknown Unknown Unknown
libc.so.6 0000147A5B429590 Unknown Unknown Unknown
libc.so.6 0000147A5B429640 __libc_start_main Unknown Unknown
vasp 0000000000408365 Unknown Unknown Unknown
INCAR:
Global Parameters
ISTART = 0 (Read existing wavefunction, if there)
ICHARG = 11
ISPIN = 2 (Non-Spin polarised DFT)
# ICHARG = 11 (Non-self-consistent: GGA/LDA band structures)
LREAL = Auto (Projection operators: automatic)
ENCUT = 500 (Cut-off energy for plane wave basis set, in eV)
NELECT = 78 (NELECT = ZVAL_Am + 8*(ZVAL_O + 2*ZVAL_H) - 3)
LWAVE = .TRUE. (Write WAVECAR or not)
LCHARG = .TRUE. (Write CHGCAR or not)
ADDGRID= .TRUE. (Increase grid, helps GGA convergence)
LASPH = .TRUE. (Give more accurate total energies and band structure calculations)
PREC = Normal (Accurate strictly avoids any aliasing or wrap around errors)
NCORE = 4
KPAR = 2
AMIX = 0.1
BMIX = 0.0001
AMIX_MAG = 0.8
NELMDL = -5
Lattice Relaxation
NSW = 200 (number of ionic steps)
ISMEAR = 0 (gaussian smearing method )
SIGMA = 0.05 (please check the width of the smearing)
IBRION = 1 (Algorithm: 0-MD, 1-Quasi-New, 2-CG)
ISIF = 3 (optimize atomic coordinates and lattice parameters)
EDIFFG = -5E-02 (Ionic convergence, eV/A)
EDIFF = 1E-05
MAGMOM = 1*6 8*0.6 16*0
IVDW = 11
LDA+U for Am 5f electrons
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 3 -1 -1
LDAUU = 4.0 0 0
LDAUJ = 0.5 0 0
LDAUPRINT = 1
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发表于 Post on 2025-3-24 11:57:40
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