[Pw_forum] CO and N2 Crystals
amos at errno.com
Sun May 6 17:24:46 CEST 2007
I would like to calculate the properties of the CO and N2
structures. Example03 calculates the scf for CO but does nothing about
the crystal. The problem is whether to use ibrav=0 to place each atom
or to use CO units with ibrav=2. Little is said in the Users Guide
about either of these approaches and I have looked at some of Forum
records but haven't found anything about either of these methods.
Hopefully someone can point me to references or suggestions. There
appears to be nothing about using polyatom elements for crystalline
structure but this would be a very useful ability since there are many
cases where it could be applied.
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