Ni(100) relaxation will not run.
Posted: Fri Dec 10, 2010 2:28 pm
Hello,
I am following the "hands on session 3" at this address:
http://cms.mpi.univie.ac.at/vasp-worksh ... sonIII.pdf and VASP does not seem to like this example. I have setup the the INCAR, POSCAR, and KPOINTS files based on the example problem (shown below). The POTCAR file is setup correctly, concatonat 5 times ~/PAW_GGA/Ni/POTCAR >POTCAR When I run VASP, the program terminates and no output files are generated. Can anyone tell me what might be causing this problem? Thank you for your help.
-- INCAR --
general:
SYSTEM = clean Ni(100) surface
ISTART = 0
ICHARG = 2
ENCUT = 270
SIGMA = 0.2
ISMEAR = 2
Spin:
ISPIN = 2
MAGMOM = 5*1
dynamic:
IBRION = 1
NSW = 100
POTIM = 0.2
-- POSCAR --
fcc (100) sufrace
3.53
0.5 0.5 0.0
-0.5 0.5 0.0
0.0 0.0 5.0
5
Selective Dynamics
Cartesian
0.0 0.0 0.0 F F F
0.0 0.5 0.5 F F F
0.0 0.0 1.0 F F F
0.0 0.5 1.5 T T T
0.0 0.0 2.0 T T T
-- KPOINTS --
K-Points
0
Monkhorst-Pack
9 9 1
0 0 0
I am following the "hands on session 3" at this address:
http://cms.mpi.univie.ac.at/vasp-worksh ... sonIII.pdf and VASP does not seem to like this example. I have setup the the INCAR, POSCAR, and KPOINTS files based on the example problem (shown below). The POTCAR file is setup correctly, concatonat 5 times ~/PAW_GGA/Ni/POTCAR >POTCAR When I run VASP, the program terminates and no output files are generated. Can anyone tell me what might be causing this problem? Thank you for your help.
-- INCAR --
general:
SYSTEM = clean Ni(100) surface
ISTART = 0
ICHARG = 2
ENCUT = 270
SIGMA = 0.2
ISMEAR = 2
Spin:
ISPIN = 2
MAGMOM = 5*1
dynamic:
IBRION = 1
NSW = 100
POTIM = 0.2
-- POSCAR --
fcc (100) sufrace
3.53
0.5 0.5 0.0
-0.5 0.5 0.0
0.0 0.0 5.0
5
Selective Dynamics
Cartesian
0.0 0.0 0.0 F F F
0.0 0.5 0.5 F F F
0.0 0.0 1.0 F F F
0.0 0.5 1.5 T T T
0.0 0.0 2.0 T T T
-- KPOINTS --
K-Points
0
Monkhorst-Pack
9 9 1
0 0 0