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 7, 2023, at 1:16 AM, Davide Ceresoli <[email protected]> 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 >> [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 >>> _______________________________________________ >>> 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 > > -- > +--------------------------------------------------------------+ > 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
_______________________________________________ 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
