Hi, I am new here, last week I started a Berry Phase calculation for ZnS in a 12X12X12 box. Everytime the calculation stopped by "initial charge density was supplied:" and I don?t understand why...
Here my Incar:
System = ZnS, P63cm
#ISTART = 0
#ICHARG = 2
ISMEAR = 0
SIGMA = 0.002
ISIF = 2
IBRION = 2
POTIM = 0.1
EDIFF = 1E-06
EDIFFG = 1E-04
NSW = 25
PREC = HIGH
LAECHG = T
NWRITE = 3
ISYM = 1
LREAL = F
NGX = 32
NGY = 32
NGZ = 50
ENCUT = 300
LBERRY = .TRUE.
IGPAR = 2
NPPSTR = 12
DIPOL = 0.5 0.5 0.5
I hope u guys can help me and find out my mistake...
Thanks a lots!!!
Errors with Berry Phase ZnS
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Karenmagic
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Errors with Berry Phase ZnS
Last edited by Karenmagic on Tue Feb 12, 2013 9:03 pm, edited 1 time in total.
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support_vasp
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Re: Errors with Berry Phase ZnS
Hi,
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