Hi everyone,
Im trying to do a geometric optimization, but only run without selective dynamics in the POSCAR fie....
Is it posible to do a geometric optimization without selective dynamics in POSCAR file?
Thank you so much in advance....
geometric optimization without selective dynamics...
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rezorva
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geometric optimization without selective dynamics...
Last edited by rezorva on Fri Jan 27, 2012 3:03 pm, edited 1 time in total.
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Danny
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geometric optimization without selective dynamics...
yes/no depeds on what you mean by ""without selective dynamics"
You can use ISIF=5,6 or 7 not to relax the ions
If you put the line Selective dynamics in POSCAR but no T or F markers for the atoms, all markers are considered to be T.
a relaxation without the line Selective dynamics but with ISIF=0,1,2,3, or 4 will relax all atoms in all directions (IIRC)
Danny
You can use ISIF=5,6 or 7 not to relax the ions
If you put the line Selective dynamics in POSCAR but no T or F markers for the atoms, all markers are considered to be T.
a relaxation without the line Selective dynamics but with ISIF=0,1,2,3, or 4 will relax all atoms in all directions (IIRC)
Danny
Last edited by Danny on Wed Feb 08, 2012 4:51 pm, edited 1 time in total.