[Wien] dftd3 in wien2k_14

[Gavin Abo]

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 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?
>
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