Problem in calculating bullk structure optimization.............
Posted: Mon Jun 06, 2011 10:08 am
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?
#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?