[Wien] DFTD3 stop error

[tran at theochem.tuwien.ac.at]

Hi,

Thanks for the report.
Yes indeed the new version of DFTD3 (V3.1 Rev 1) does not create .EDISP
anymore. So, as suggested by Gavin, either uncomment these three lines
in dftd3.f (and recompile):

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

or, what will be done for the next WIEN2k release, add this line

grep "Edisp /kcal,au,eV:" $file.scfdftd3 | cut -c -43 | cut -c 31- > .EDISP

in x_lapw just before this part:

if (!(-e .EDISP)) then
    echo "Error in DFTD3: file .EDISP is not present" > dftd3.error
    exit(9)
else
    touch dftd3.error
endif

F. Tran


On Friday 2016-05-20 05:55, Gavin Abo wrote:

>Date: Fri, 20 May 2016 05:55:14
>From: Gavin Abo <gsabo at crimson.ua.edu>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: Re: [Wien] DFTD3 stop error
>
> 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
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