TDDFT for spin-polarized system

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Posts: 12
Joined: Wed Dec 16, 2009 5:29 pm

TDDFT for spin-polarized system

Post by tchanier » Fri Feb 05, 2010 6:59 pm

Dear colleagues,

I would like to know if TDDFT spin-polarized calculation is possible with ABINIT 5.8.4 version or should I use the 6.0 new version? It is explicitly written in the feature page for the 6.0 version but not for the 5.8. Also, is the TDDFT limited to norm-conserving pseudopotential or can it be treated as well in PAW?

Thank you for your help,

Best regards,

Thomas Chanier

Posts: 412
Joined: Fri Aug 14, 2009 8:29 pm

Re: TDDFT for spin-polarized system

Post by gonze » Sat Feb 06, 2010 5:25 pm

Dear Thomas,

It is available in 5.8.4, but for the parallelism, you have to use 6.0 .
It is limited presently to norm-conserving psps.