internal error in: rot.F at line: 793
Posted: Wed Feb 24, 2021 12:30 pm
Dear Support,
When I set "ALGO = All" to optimize the structure of the Li slab in vasp6.2.0, it showed the following error message:
INCAR
KPOINTS
POSCAR
All the related files have been attached. Not sure if this is a bug or not. Thank you!
When I set "ALGO = All" to optimize the structure of the Li slab in vasp6.2.0, it showed the following error message:
Code: Select all
-----------------------------------------------------------------------------
| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: rot.F at line: 793 |
| |
| EDWAV: internal error, the gradient is not orthogonal 1 1 -1.817e-3 |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
-----------------------------------------------------------------------------
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#-------------------------[common]
ISTART = 0
NCORE = 16
# PREC = Normal # default
PREC = Accurate
# LREAL = .FALSE. # default
# LREAL = Auto
ENCUT = 500
# ENCUT = 800 # volume opt
#-------------------------[smearing]
# ISMEAR = 1 # default, for metal, Methfessel-Paxton smearing order N
# SIGMA = 0.2 # default
# ISMEAR = 0 # Gaussian smearing
# SIGMA = 0.05
#-------------------------[electron relaxation]
# ALGO = Normal # default, DAV
# ALGO = Fast # DAV + RMM
# ALGO = VeryFast # RMM
# ALGO = Damped
ALGO = All # CG
# NELM = 60 # default
NELM = 500
# EDIFF = 1.0E-4 # default
EDIFF = 1.0E-5
#-------------------------[ionic relaxation]
# NSW = 0 # default
NSW = 500
# IBRION = 0 # default, MD
IBRION = 1 # quasi-Newton
# IBRION = 2 # CG
# EDIFFG = EDIFF×10 # default
# EDIFFG = -0.02
EDIFFG = -0.01
# ISIF = 2 # default, atom position
# ISIF = 3 # volume
# IOPTCELL = 1 0 0 1 1 0 1 1 1 # 0=fix, 1=relax
#-------------------------[spin]
# ISPIN = 1 # default
ISPIN = 2
# MAGMOM = NIONS * 1.0 # default
# MAGMOM = 300*0 8*-4 7*4 1000*0
# LORBIT = None # default
LORBIT = 11 # mag per atom output
#-------------------------[surface]
# LDIPOLE = .TRUE. # slibe dipole correction
# IDIPOLE = 3 # z direction
#-------------------------[file]
# LWAVE = .TRUE. # default
LWAVE = .FALSE. # WAVECAR not write
# LCHARG = .TRUE. # default
LCHARG = .FALSE. # CHAGCAR not write
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A
0
M
7 7 1
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Converted by xsd2pos.py
1.0
3.44486000 0.00000000 0.00000000
0.00000000 3.44486000 0.00000000
0.00000000 0.00000000 65.59047010
Li
30
Direct
0.00000000 0.00000000 0.05400830
0.00000000 0.00000000 0.10652904
0.00000000 0.00000000 0.15904978
0.00000000 0.00000000 0.21157052
0.00000000 0.00000000 0.26409126
0.00000000 0.00000000 0.31661200
0.00000000 0.00000000 0.36913274
0.00000000 0.00000000 0.42165348
0.00000000 0.00000000 0.47417422
0.00000000 0.00000000 0.52669496
0.00000000 0.00000000 0.57921570
0.00000000 0.00000000 0.63173644
0.00000000 0.00000000 0.68425718
0.00000000 0.00000000 0.73677792
0.00000000 0.00000000 0.78929866
0.50000000 0.50000000 0.02774793
0.50000000 0.50000000 0.08026867
0.50000000 0.50000000 0.13278941
0.50000000 0.50000000 0.18531015
0.50000000 0.50000000 0.23783089
0.50000000 0.50000000 0.29035163
0.50000000 0.50000000 0.34287237
0.50000000 0.50000000 0.39539311
0.50000000 0.50000000 0.44791385
0.50000000 0.50000000 0.50043459
0.50000000 0.50000000 0.55295533
0.50000000 0.50000000 0.60547607
0.50000000 0.50000000 0.65799681
0.50000000 0.50000000 0.71051755
0.50000000 0.50000000 0.76303829