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 <d...@hust.edu.cn>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] dftd3 in wien2k_14
I am running wien version 14 on a machine of type DELL with operating system
Fedora, fortran compiler 2013 and math libraries mkl
The purpose of my calculations is to test the dftd3 bandstructure dispersive
correction in Wien2k.
According to the userguide, I download and compile the dftd3 code, and copy the
executable dftd3 to wien2k directory.
The program stops error when I execute "run_lapw -dftd3", and it did't give me
any error information, the execute result is like:
[qindan1@localhost zrs2]$ run_lapw -dftd3
LAPW0 END
stop error
However, when I test the dftd3 code, it seens like execute successfully,
[qindan1@localhost zrs2]$ x dftd3
0.669u 0.008s 0:00.67 98.5% 0+0k 0+24io 0pf+0w
[qindan1@localhost zrs2]$
Thus, I don't know what is the prolem with the dftd3 code, Is there anyone
encounter the same question?
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