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- 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 ...