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Problem in calculating bullk structure optimization.............

Posted: Mon Jun 06, 2011 10:08 am
by mpriya22m
while running VASP for obtaining optimized geometry for Si134,it does only charge density optimization not geometry optimization,i ve given following
#INCAR#
ISTART = 0
ICHARG = 2
IBRION = 2
POTIM = 0.5 # time step
NSW = 900 2
ISYM = 1 #Symmetry conservation (default 2 for PAW, 1 for USPP)

LCHARG = .FALSE.
LELF = .FALSE.
LWAVE = .TRUE.
LREAL = .TRUE.
GGA=91
#POSCAR#
Si134
1.00000000000000
25.0000000000000000 0.0000000000000000 0.0000000000000000
00.0000000000000000 25.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 15.0000000000000000
134
I'm new to VASP and it will be a great help for me if somebody can explain me where i made mistake?i'm also having doubts about hw to write POSCAR files,especially hw to calculate 1st,2nd and 3rd lattice vectors,can anyone explain me that with some examples?

Problem in calculating bullk structure optimization.............

Posted: Mon Jun 06, 2011 11:00 am
by juhL
is this really your POSCAR or did you just cut the ion positions?