Dear A Suresh,
You could easily take an existing input file for the atomic code
('ld1.x') for the elements that you want - for example from the PSLibrary
- and just change the exchange-correlation functional to the one you want;
seen in <QEROOT>/Modules/funct.f90:
! "hl" Hedin-Lunqvist icorr=6
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Mon, 23 May 2016, Suresh A wrote:
Respectected Sir/Friends,
I would like to do band structure calculation for tio2 with
Hedin-Lundquist exchange-correlational pseudopotential.
Can one get from other sources or produce via ATOM package?
Thank You
With Regards,
A.Suresh,
Research Scholar,
Madurai Kamaraj University,
Madurai.
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