Hi everybody
I have been trying to use the command LCALCPOL in VASP in order to calculate the macroscopic polarization of a "polymer on graphite surface" system. The INCAR is as follows:
LPLANE=.TRUE.
NPAR = 1
NSIM = 4
SYSTEM = graphene_rez1_SYM (VASP)
PREC = High
ENCUT = 950.000
IBRION = -1
NSW = 0
ALGO = Normal (blocked Davidson)
NELM = 60
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
LCALCPOL=.TRUE.
DIPOL = 0.5 0.5 0.5
SIGMA = 0.2
LREAL = A % AUTO
RWIGS = 0.77 0.546 0.549 0.472 % C O N H
ISYM=0 % Symmetry off
But I am getting the error: "GENERATE_KPOINTS_TRANS: number of G-vector changed in star "
I'm not sure what is going wrong. I'll really appreciate if someone please suggests me any solution to this problem.
Thanks in advance
Question regarding LCALCPOL
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dmazumdar
Question regarding LCALCPOL
Last edited by dmazumdar on Mon Aug 22, 2011 9:39 pm, edited 1 time in total.
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support_vasp
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Re: Question regarding LCALCPOL
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