My Community

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....

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