rprim for orthorhombic structures

Total energy, geometry optimization, DFT+U, spin....

Moderator: bguster

Locked
payam
Posts: 31
Joined: Fri Feb 12, 2010 7:59 pm

rprim for orthorhombic structures

Post by payam » Tue Nov 29, 2011 5:59 am

Hello ABINIT users

Does anyone know what are the rprim values for different types of orthorhombic structures( base centered,body centered,fcc,....?

Best regards,Payam Norouzzadeh

david.waroquiers
Posts: 138
Joined: Sat Aug 15, 2009 12:45 am

Re: rprim for orthorhombic structures

Post by david.waroquiers » Tue Nov 29, 2011 10:20 am

Hello,

You will have many examples in the ~abinit/tests directory. You can also find information on primitive translation vectors in the documentation :
- the tutorials : http://www.abinit.org/documentation/helpfiles/for-v6.10/tutorial/welcome.html
- the input variables : http://www.abinit.org/documentation/helpfiles/for-v6.10/input_variables/keyhr.html

David

Locked