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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

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

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 ...?