Problems running VASP: crashes, internal errors, "wrong" results.
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zcqsg27
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#1
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by zcqsg27 » Mon May 09, 2016 12:57 pm
Hi,
I've encountered this error while trying to perform a GW calculation with LSORBIT turned on:
Code: Select all
internal error in VASP: XI_COULOMB new method for calculating NQ is not correct
I've followed the VASP recipe for GW calculations more or less exactly, except with the addition of LSORBIT = .TRUE.
A pared down version of my INCAR that reproduces the error is:
Code: Select all
SYSTEM = GW density of states
start Parameters
ICORELEVEL = 1
NBANDS = 352
parallelisation
NCORE = 12
KPAR = 8
electronic relaxation
PREC = Accurate
ENMAX = 350
NELM = 1
EDIFF = 1E-7
LASPH = .TRUE.
ALGO = GW0
GGA = PE
PRECFOCK = Fast
ENCUTGW = 100
misc
ISYM = 0
ISMEAR = 0
SIGMA = 0.05
NEDOS = 1000
LORBIT = 11
LVHAR = .TRUE.
LSORBIT = .TRUE.
LOPTICS = .TRUE.
This G0W0 calculation is being run on preconverged WAVECAR and WAVEDIR files, as per the GW recipe.
What could be causing this error?
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frabilloud
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#2
Post
by frabilloud » Wed Mar 29, 2017 10:13 am
Hi,
I also encounter this error
internal error in VASP: XI_COULOMB new method for calculating NQ is not correct
while trying to do a GW0 calculation with VASP 5.4.1 version. I do not use LSORBIT.
Have you a solution for this problem ?
Thanks,
Franck
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agtonner
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- Location: Marburg, Germany
#3
Post
by agtonner » Thu Apr 12, 2018 11:45 am
The problem also exists in 5.4.4
INCAR is as such:
Code: Select all
PREC = accurate
ENCUT = 350
EDIFF = 1E-07
EDIFFG = -1E-03
LREAL = Auto
ISYM = 0
ISPIN = 1
IVDW = 12 #D3BJ
ISMEAR = 0
SIGMA = 0.05
LPLANE = .TRUE.
NWRITE = 2
LWAVE = F
LCHARG = F
LVTOT = F
NBANDS = 48
LOPTICS = .TRUE.
CSHIFT = 0.1
ALGO = GW0
LSPECTRAL = T
NOMEGA = 50
MAXMEM = 127000
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shizhe1
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#4
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by shizhe1 » Sun May 31, 2020 3:33 pm
Also encountered this error. Any suggestions? Thanks
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shizhe1
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#5
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by shizhe1 » Sun May 31, 2020 4:05 pm
I was doing GW calculation by explicitly writing out k-points in KPOINTS file using vasp5.4.4 and encountered this problem:
internal error in VASP: XI_COULOMB new method for calculating NQ is not correct
Is it ever possible to write out k-points in GW mode in VASP? I know I can do 4x4x4, etc.
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ferenc_karsai
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#6
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by ferenc_karsai » Tue Jun 09, 2020 6:41 am
Please upload your calculation according to the forum guidelines, then we can have a look at it properly.