hi everyone,
I am facing some problem during optical property calcualtions of Si10H16 cluster using vasp.5.2.12 version.First I performed self consistant calculations using INCAR file with parameters
SYSTEM =Si10H16
ISTART = 0
NELMDL = 0
NELMIN = 4
NELM = 60
EDIFF = 0.0001
EDIFFG = -0.004
ISMEAR = 0
SIGMA = 0.01
IBRION = 2
POTIM = 0.5
NSW =900
PREC = Accurate
ADDGRID =.TRUE.
LREAL= A
ROPT =-2.5 1E-4
GGA = PE
IALGO=48
LDIAG = .TRUE.
VOSKOWN = 1
ISYM = 2
LCHARG = .FALSE.
LELF = .FALSE.
LWAVE = .FALSE.
NPAR=1
along with KPOINTS
Monkhorst Pack
0
Monkhorst Pack
1 1 1
0 0 0
After that I did the nonself consistant calcualtion using the INCAR file
ISTART = 0
ICHARG = 11
NELMDL = 0
NELMIN = 4
NELM = 60
EDIFF = 0.0001
EDIFFG = -0.004
LOPTICS =.TRUE.
CSHIFT = 0.1
LNABLA = .FALSE.
NEDOS =2000
NBANDS =126
LRPA = .TRUE.
ISMEAR = -4
SIGMA = 0.1
IBRION = 2
POTIM = 0.5
NSW =0
PREC = Accurate
ADDGRID =.TRUE.
LREAL= A
ROPT =-2.5 1E-4
GGA = PE
IALGO=48
LDIAG = .TRUE.
VOSKOWN = 1
ISYM = 2
LCHARG = .FALSE.
LELF = .FALSE.
LWAVE = .FALSE.
NPAR=1
and with KPOINTS file
Monkhorst Pack
0
Monkhorst Pack
10 10 10
0 0 0
and am getting an incomplete OUTCAR file where it lists out the positions of the ions,Kpoints and the following lines
"maximum and minimum number of plane-waves per node : 14295 14128
maximum number of plane-waves: 141987
maximum index in each direction:
IXMAX= 32 IYMAX= 32 IZMAX= 32
IXMIN= -32 IYMIN= -32 IZMIN= -32
NGX is ok and might be reduce to 130
NGY is ok and might be reduce to 130
NGZ is ok and might be reduce to 130
real space projection operators:
total allocation : 6851.19 KBytes
max/ min on nodes : 692.60 668.48
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)" with out any specific suggestions or error.I would be grateful to you if you could advice me where I have made the mistake?
optical property calcualtions
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mpriya22m
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optical property calcualtions
Last edited by mpriya22m on Wed Jun 13, 2012 3:17 pm, edited 1 time in total.
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support_vasp
- Global Moderator
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Re: optical property calcualtions
Hi,
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