[Wien] dftd3 in wien2k_14

[tran at theochem.tuwien.ac.at]

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 <dgq at hust.edu.cn>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at 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 at localhost zrs2]$ run_lapw -dftd3
> LAPW0 END
>
>>   stop error
>
>However, when I test the dftd3 code, it seens like execute successfully,
>
>[qindan1 at localhost zrs2]$ x dftd3
>0.669u 0.008s 0:00.67 98.5% 0+0k 0+24io 0pf+0w
>[qindan1 at localhost zrs2]$
>
>Thus, I don't know what is the prolem with the dftd3 code, Is there anyone encounter the same question?
>
>
>