WIEN2k 14.2 had a dftd3 bug [
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14330.html
] that might be the cause of that. Did you try WIEN2k 16.1, which has
the fix for dftd3?
On 12/30/2016 7:21 AM, Guangqian Ding wrote:
I am running wien version 14 on a machine of type DEL
When you execute "x dftd3", what is written in the file zrs2.scfdftd3?
On Friday 2016-12-30 15:21, Guangqian Ding wrote:
Date: Fri, 30 Dec 2016 15:21:06
From: Guangqian Ding
Reply-To: A Mailing list for WIEN2k users
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] dftd3 in wien2k_14
I a
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