Page 1 of 1

kpoints bcc Fe

Posted: Mon Dec 11, 2006 9:44 am
by bigdaddy
dear all,
i'm a new user of vasp and i already have problems:

1. how to make kpoints for bcc Fe 2x2x2 in k points file
2. how to generate the lattice parameter in poscar file

really appreciate your help.

thanks.

kpoints bcc Fe

Posted: Mon Dec 11, 2006 1:46 pm
by admin
please
1) have a look in any of the publications written on this subject (minimum k-point sets for bcc-Fe) and standard solid state physics textbooks (k-mesh sizes in supercells) and
2) read the online handbook ( POSCAR )