[Wien] DFTD3 stop error

[Gavin Abo]

Does your file dftd3.error contain:

Error in DFTD3: file .EDISP is not present

I'm not familiar with the versions of dftd3.  My guess is that the 
WIEN2k 14.2 x_lapw script was coded to work with an older version of 
dftd3, where .EDISP was outputted by dftd3.

In the current one (V3.1 Rev 1) at

http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=getd3&lang=english

it looks like .EDISP is no longer outputted, because code is commented 
out so that it does not write the .EDISP file as you can see in dftd3.f:

!      open(unit=1,file='.EDISP')
!      write(1,*) disp
!      close(1)

So a solution might be to remove the .EDISP code in x_lapw or uncomment 
the above three lines in dftd3.f.  However, it is best to confirm that 
with the developers of the dftd3 code.

On 5/19/2016 5:29 PM, Tristan de Boer wrote:
> Hi,
> I'm attempting to calculate the interlayer spacing of h-BN with and 
> without DFT-D3 corrections as a proof of concept (to reproduce the 
> example on page 20 of F. Tran's presentation at the 22nd WIEN2k 
> workshop). I'm using WIEN2k 14.2, and the most recent version of 
> DFTD3, both complied with ifort. If I run:
> run_lapw -dftd3 -i 400 -ec 0.0001 -cc 0.001 -NI
> I get in my dayfile:
>     start     (Thu May 19 18:06:55 CDT 2016) with lapw0 (400/99 to go)
>
>     cycle 1     (Thu May 19 18:06:55 CDT 2016)     (400/99 to go)
>
> >   lapw0     (18:06:55) 1.605u 0.036s 0:01.65 98.7%    0+0k 0+584io 
> 0pf+0w
> >   struct2poscar    (18:06:57) 0.000u 0.002s 0:00.00 0.0% 0+0k 0+16io 
> 0pf+0w
> >   dftd3    (18:06:57) 0.000u 0.002s 0:00.00 0.0%    0+0k 0+8io 0pf+0w
>
> >   stop error
> No .error files are generated. STDOUT also says
> LAPW0 END
> >  stop error
> Running without the -dftd3 option gives no problems, as does x lapw0, 
> x lapw1, x dftd3. I'm at a bit of a loss as to why this might be the 
> case. Does anyone have any suggestions or things I could test to get 
> to the bottom of this?
> Regards,
> Tristan
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html