When i was trying to reproduce the surface relaxation of Fe, an error happened with the following POSCAR but if Selective Dynamics option was not selected the error was gone. So I was wondering what is the reason?
POSCAR:
bcc Fe(100) Surface Relaxation
2.866
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 3.5
4
Selective Dynamics
Cartesian
0.0 0.0 0.0 F F T
0.5 0.5 0.5 F F T
0.0 0.0 1.0 F F T
0.50.5 1.5 F F T
Without error for the following POSCAR:
bcc Fe(100) Surface Relaxation
2.866
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 3.5
4
Cartesian
0.0 0.0 0.0
0.5 0.5 0.5
0.0 0.0 1.0
0.50.5 1.5
error: No initial positions read in
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acao
error: No initial positions read in
Last edited by acao on Mon Apr 06, 2009 4:46 am, edited 1 time in total.
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forsdan
- Sr. Member
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error: No initial positions read in
You have probably just forgot to insert a space between the values for the 4th coordinate. Neither of your POSCAR files work for me the way you have given them here in this forum, but if I add the space both files work perfectly. So doublecheck the POSCAR files you are using in your directories and see if all values are separated with spaces.
Best regards,
/Dan Fors
Best regards,
/Dan Fors
Last edited by forsdan on Mon Apr 06, 2009 6:20 am, edited 1 time in total.
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acao
error: No initial positions read in
Dan, Thanks for your response. I double checked that it still does't work for me even if a "space" is inserted between the 4th coordinate. BTW, I'm using vasp.4.6.31 08Feb07 complex version. Does that has something to do with the compilation setting or ...?
Last edited by acao on Mon Apr 06, 2009 12:15 pm, edited 1 time in total.