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Atoms not counted in during calculation -

Posted: Tue Aug 31, 2010 2:35 pm
by muthukumar2k3
Hi All,

I submit the job with the following lines in the poscar.
----------------------------------
Mo Te V O H C
1.000000000000000
20.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 20.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 23.0000000000000000
12 6 3 63 31 3
Selective dynamics
Cartesian
----------------------------------
Please note down the '3' in line 6 (where atoms are marked)
But in the contcar i find the following situation.
----------------------------------
Mo Te V O H C
1.000000000000000
20.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 20.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 23.0000000000000000
12 6 3 63 31
Selective dynamics
Direct
----------------------------------

The '3' that corresponds to carbon atoms in propane is not included for the computation.

Have any one experienced such kind of problems before.
I have also checked my other files poscar, Incar, POTCAR files and everything looks OK.

Please help.

Best regards,
Muthu

Atoms not counted in during calculation -

Posted: Fri Oct 29, 2010 11:26 am
by admin
please check for any hidden characters in the line giving the atoms' numbers