[QE-users] gipaw + hubbard + qe-7.2 question

[Davide Ceresoli]

Found!

Please, edit file GIPAW/src/orthoatwfc1.f90 and change line 47 from:
       call ortho_swfc(npw, normalize_only, natomwfc, wfcatom, swfcatom)
to:
       call ortho_swfc(npw, normalize_only, natomwfc, wfcatom, swfcatom, .FALSE.)

and recompile gipaw. I will commit this change in the git repo shortly.

Best wishes,
D.




On 11/6/23 00:16, Randall Hall wrote:
> Dear Davide,
>    Hopefully I am replying to the correct email address. The files I am sending 
> are are a modification of an input file studying a ZnO surface with a bound 
> organic molecule, with has the segmentation error.  For simplicity, I removed 
> all atoms except a single Zn atom and left all other parameters untouched. I 
> attach 5 files
> 
> 1. trial.epr.scf.withoutDFT+U.in, the input file with the Hubbard DFT+U lines 
> commented out
> !HUBBARD (ortho-atomic)
> 
>        !U Zn-3d 5.2
> 
> 2. trial.epr.scf.withDFT+U.in, the input file using the Hubb ard DFT+U lines
> 3. trial.epr.withoutDFT+U.out, the output file that runs succesfully
> 4. trial.epr.withoutDFT+U.out, the output file that stops during gipaw.  I 
> appended the system error message to this file
> 5. trial.epr.gtensor.in, the input file for gipaw.
> 
> The job is run on 40 cores using the intel compiler to make qe and gipaw.
> 
> Please let me know if you have any questions and thank you.
> Randy
> 
> 
> Randall Hall (he/him/his)
> Lillian L.Y. Wang Yin, Ph.D. Endowed Professor of Chemistry
> Dominican University of California
> randall.hall at dominican.edu
> 220 Science Center
> Phone: 415-482-1911
> Fax: 415-482-1972
> 
> 
> 
> 
> 
>> On Nov 5, 2023, at 5:15 AM, Davide Ceresoli <davide.ceresoli at cnr.it> wrote:
>>
>> Dear Randall,
>> it should work with DFT+U. Please, send the input files,
>> I'll have a look.
>>
>> Best,
>> D.
>>
>> On 11/4/23 15:53, Randall Hall wrote:
>>> Greetings,
>>> I am trying to use gipaw to calculate the g-tensor for a system with Zn atoms 
>>> using DFT + U and QE 7.2.  If I use the Hubbard U I get a segmentation error 
>>> at line 389 in orthoatwfc.f90.  If I do not use DFT+U the job runs fine.  I 
>>> can send input/output files, but before I go further — should gipaw work with 
>>> DFT + U?
>>> Randy
>>> Randall Hall (he/him/his)
>>> Lillian L.Y. Wang Yin, Ph.D. Endowed Professor of Chemistry
>>> Dominican University of California
>>> randall.hall at dominican.edu <mailto:randall.hall at dominican.edu>
>>> 220 Science Center
>>> Phone: 415-482-1911
>>> Fax: 415-482-1972
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-- 
+--------------------------------------------------------------+
   Davide Ceresoli
   CNR - Istituto di Scienze e Tecnologie Chimiche (SCITEC)
   c/o University of Milan, via Golgi 19, 20133 Milan, Italy
   Email: davide.ceresoli at cnr.it
   Phone: +39-02-50314276, +39-347-1001570 (mobile)
   Skype: dceresoli
   Website: http://sites.google.com/site/dceresoli/
+--------------------------------------------------------------+