[Wien] DFTD3 stop error
tran at theochem.tuwien.ac.at
tran at theochem.tuwien.ac.at
Tue Jun 14 22:57:04 CEST 2016
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.deboer at usask.ca>
>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
>
> Hi F. Tran, Gavin Abo,
> Thanks for the replies. I've tried both of your suggestions, with mixed
> results. Uncommenting the three lines in three lines in dftd3.f and
> recompiling changes the binary, but not the issue. Adding the below line to
> x_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, the
> contents 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 it
> appears that dftd3 is not being passed the parameters it needs (which I don't
> know how to address) and isn't running as expected. When running an scf cycle
> with 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/.EDISP
> since the .EDISP file isn't being created, presumably due to dftd3 not
> executing properly.
> Any suggestions for how I could address this?
> Regards,
> Tristan
> On 2016-05-20 2:22 AM, tran at 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 <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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