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

[Randall Hall]

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 7, 2023, at 1:16 AM, Davide Ceresoli <davide.ceresoli at cnr.it> wrote:
> 
> 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/
> +--------------------------------------------------------------+
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

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