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forrtl: severe (174): SIGSEGV, segmentation fault occurred
This has happened in two different cases, and I can't tell if they're related:
- 1) When optimizing a bulk crystal, trials with some lattice constants crash before getting started
2) When attempting to optimize a supercell (to try different magnetic orderings)
Does anyone have an idea what may be happening here, or suggestions for what I should try?
I'll post an example of each INCAR below to give a full list of the parameters I'm using. For the first case:
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ENCUT = 600.000000
AMIX_MAG = 0.800000
BMIX = 0.000100
BMIX_MAG = 0.000100
AMIX = 0.200000
SIGMA = 0.050000
EDIFF = 1.00e-04
EDIFFG = -5.00e-02
PREC = Normal
GGA = PE
ALGO = fast
LREAL = .FALSE.
ISYM = 0
ISPIN = 2
ISMEAR = 0
KPAR = 4
NELM = 250
NEDOS = 2001
LORBIT = 11
NSW = 2000
LDAUPRINT = 2
INIMIX = 0
IBRION = 2
LDAUTYPE = 2
LMAXMIX = 4
ICHARG = 1
LASPH = .TRUE.
LDAU = .TRUE.
LVTOT = .FALSE.
LDAUL = 2 -1 -1
LDAUU = 6.450 0.000 0.000
LDAUJ = 0.000 0.000 0.000
MAGMOM = 4*1.5000 12*0.0000
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ENCUT = 600.000000
AMIX_MAG = 0.800000
BMIX = 0.000100
BMIX_MAG = 0.000100
AMIX = 0.200000
SIGMA = 0.050000
EDIFF = 1.00e-04
EDIFFG = -5.00e-02
PREC = Normal
GGA = PE
ALGO = fast
LREAL = .FALSE.
ISYM = 0
ISPIN = 2
ISMEAR = 0
KPAR = 1
NELM = 250
NEDOS = 2001
LORBIT = 11
NSW = 2000
LDAUPRINT = 2
INIMIX = 0
IBRION = 2
LMAXMIX = 4
ICHARG = 1
LASPH = .TRUE.
LDAU = .TRUE.
LVTOT = .FALSE.
LDAUL = 2
LDAUU = 3.300
LDAUJ = 0.000
MAGMOM = 1*3.0000