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 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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