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

[Randall Hall]

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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