Search found 1 match

by shurab
Fri Dec 01, 2023 3:15 am
Forum: Bader
Topic: den2vasp.f90 does not work for 48 atom unit cell crystal
Replies: 1
Views: 43604

den2vasp.f90 does not work for 48 atom unit cell crystal

I am using den2vasp, *.castep and *.den_fmt (~12 MB) to generate CHGCAR. It works more or less OK for 5 atom model with a warming about truncated #.den_fmt. For the crystal with 48 atoms CHGCAR contains huge numbers of several hundreds for direct coordinates. The same story with bad direct atomic ...