Re: [Wien] DFTD3 stop error

tran Tue, 14 Jun 2016 13:57:19 -0700

Hi,

By executing these commands


which dftd3
x dftd3

in the directory of your calculation, what is the
output on the screen of the terminal?


On Tuesday 2016-06-14 20:37, Tristan de Boer wrote:

Date: Tue, 14 Jun 2016 20:37:01
From: Tristan de Boer <tristan.deb...@usask.ca>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] DFTD3 stop error

Hi F. Tran, Gavin Abo,

Thanks for the replies. I've tried both of your suggestions, with mixedresults. Uncommenting the three lines in three lines in dftd3.f andrecompiling changes the binary, but not the issue. Adding the below line tox_lapw allowed me to progress beyond lapw1 but didn't solve the issue.

With or without the extra line in x_lapw and the recompiled dftd3, thecontents of my case.scfdftd3 are:

dftd3 <coord filename> [-options]
options:
-func <functional name in TM style>
-grad
-anal (pair analysis)
     file <fragemt> with atom numbers
     is read for a fragement based
     analysis (one fragment per line,
     atom ranges (e.g. 1-14 17-20) are allowed)
-noprint
...
if -func is used, -zero or -bj or -old is required!"

This matches the output of simply executing 'dftd3' from the shell, so itappears that dftd3 is not being passed the parameters it needs (which I don'tknow how to address) and isn't running as expected. When running an scf cyclewith the dftd3 option, lapw0, dftd3, lapw1, lapw2 and core all run but

mixer -dftd3 fails with:

forrtl: severe (24): end-of-file during read, unit 80, file/global/scratch/tld927/BN-h/.EDISPsince the .EDISP file isn't being created, presumably due to dftd3 notexecuting properly.

Any suggestions for how I could address this?
Regards,
Tristan
On 2016-05-20 2:22 AM, t...@theochem.tuwien.ac.at wrote:

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 <gs...@crimson.ua.edu>
Reply-To: A Mailing list for WIEN2k users
<wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@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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Re: [Wien] DFTD3 stop error

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