My Community

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

please check for any hidden characters in the line giving the atoms' numbers