Atoms not counted in during calculation -
Posted: Tue Aug 31, 2010 2:35 pm
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
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