Hi Dear vasp user,
I’m trying to optimize the lattice parameters. I'm working hexagonal structure (a=b#c and ß=120). I’wd like to use the cell volume in my POSCAR file instead a,b andc. But my file is not working.
POSCAR:
System=surface1
203.098
2.48 0.0 0.0
0.0 2.48 0.0
0.0 0.0 5.86
DIRECT
0.0 0.0 0.0
0.66 0.33 0.33
0.33 0.66 0.66
I would appreciate if someone tell me why it’s not working.
regards
lattice parametrs optemization
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chemical
lattice parametrs optemization
Last edited by chemical on Sat Jul 12, 2008 5:56 am, edited 1 time in total.
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forsdan
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lattice parametrs optemization
If you read the poscar.F source code, you will find that you have to put "-V" (where V is your volume) in order to interpret the scaling value as a volume. So if you just add a minus sign in front of 203.098 you will get what you want.
EDIT: Note: You also have to add the number of atoms per species after the three basis vectors to get a correct POSCAR.
Best regards,
/Dan Fors
<span class='smallblacktext'>[ Edited Sat Jul 12 2008, 10:00PM ]</span>
EDIT: Note: You also have to add the number of atoms per species after the three basis vectors to get a correct POSCAR.
Best regards,
/Dan Fors
<span class='smallblacktext'>[ Edited Sat Jul 12 2008, 10:00PM ]</span>
Last edited by forsdan on Sat Jul 12, 2008 11:31 am, edited 1 time in total.