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[abinit-forum] Effect of nband and kptrlatt in RF calculation

From: sara yazdani <sarayazdani@yahoo.com>
To: forum@abinit.org
Subject: [abinit-forum] Effect of nband and kptrlatt in RF calculation
Date: Sun, 16 Nov 2008 03:00:23 -0800 (PST)
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Dear all,

I am using trf1_5.in to calculate the effect of homogeneous electric field on bulk ZnO on a dual core system.

As I have 4d10 5s2 in Zn and 4s2 4p4 in O I have set nband=20, but during the first round of the loop of d/dk, I receive the warning that the system is "metal like" and something like "cgwf3". When I increase nband to 26 (including 5p of Zn) I receive the warning later. What's the best nband for this system in RF calculations?

Also, I have set kptrlatt to 7 0 0 0 7 0 0 0 5. should I use a symetrical kptrlatt in RF calculations like: 7 0 0 0 7 0 0 0 7

I'd be grateful to receive your kind reply.

Regards,

Sara Yazdani

[abinit-forum] Effect of nband and kptrlatt in RF calculation, sara yazdani, 11/16/2008