Ni(100) relaxation will not run.

[DMiller]

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

[mrm]

Dear DMiller,

May I please start with the following question: why are you concatinating the POTCAR five times? Since you are only using one type of atom (Ni) then you only need one instance of the Ni potential in the POTCAR file. Please give that a try.

Also, are you using a VASP installation that you know works correctly for other calculations?

[admin]

please have a look at the error messages which are written (either on screen or into the job.o and job.e files). Do they give any hint of what may have happened? If NO output is generated I suppose that the executable is not found, or generated for a different processor type,...