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
[email protected]
220 Science Center
Phone: 415-482-1911
Fax: 415-482-1972
On Nov 5, 2023, at 5:15 AM, Davide Ceresoli <[email protected]> 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
[email protected] <mailto:[email protected]>
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: [email protected]
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
