Hello all,
I am just starting to calculate by VASP and i calculated surfaces. So in my CONTCAR, positions of z-axis of same atoms in the same layer are small different, and also their atoms magnetic moment in OUTCAR are different. Why is it, I have some problem in calculation or is it physics problem, please tell me.
here is my CONTCAR,
0.0000000000000 0.0000000000000 - 0.0098121240642 T T T
0.5000000000000 0.5000000000000 -0.0098121240642 T T T
0.2500000000000 0.7500000000000 0.0593520650125 T T T
0.7500000000000 0.2500000000000 0.0593520650125 T T T
0.5000000000000 0.0000000000000 0.1280833087773 T T T
0.0000000000000 0.5000000000000 0.1280833087773 T T T
0.2500000000000 0.2500000000000 0.1957929660194 T T T
0.7500000000000 0.7500000000000 0.1957929660194 T T T
0.0000000000000 0.0000000000000 0.2648801935857 T T T
0.5000000000000 0.5000000000000 0.2648801935857 T T T
0.2500000000000 0.7500000000000 0.3442688116728 T T T
0.7500000000000 0.2500000000000 0.3442688116728 T T T
0.2500000000000 0.2500000000000 0.4880363541751 T T T
0.7500000000000 0.7500000000000 0.4880363541751 T T T
0.2500000000000 0.2500000000000 0.3344320197246 T T T
0.7500000000000 0.7500000000000 0.3344320197246 T T T
0.0000000000000 0.0000000000000 0.4159744475897 T T T
0.5000000000000 0.0000000000000 0.4143085859092 T T T
0.0000000000000 0.5000000000000 0.4143085859092 T T T
0.5000000000000 0.5000000000000 0.4159744475897 T T T
0.2500000000000 0.7500000000000 0.4919969298749 T T T
0.7500000000000 0.2500000000000 0.4919969298749 T T T
0.0000000000000 0.0000000000000 0.5685080984880 T T T
0.5000000000000 0.0000000000000 0.5676863432350 T T T
0.0000000000000 0.5000000000000 0.5676863432350 T T T
0.5000000000000 0.5000000000000 0.5685080984880 T T T.
I did in POSCAR file same values for 11,12,15,16th rows(same layer's atoms position)and 13,14,21,22th rows and 17,18,19,20th rows and last four rows.
POSCAR and CONTCAR difference
Moderators: Global Moderator, Moderator
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odkhuu
POSCAR and CONTCAR difference
Last edited by odkhuu on Mon Sep 08, 2008 12:08 pm, edited 1 time in total.
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support_vasp
- Global Moderator
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Re: POSCAR and CONTCAR difference
Hi,
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