Dear Randy,
Are you using the new Hubbard input syntax (see q-e/Doc/Hubbard_input)? Greetings, Iurii ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Davide Ceresoli <davide.ceres...@cnr.it> Sent: Sunday, November 5, 2023 2:15:59 PM To: users@lists.quantum-espresso.org Subject: Re: [QE-users] gipaw + hubbard + qe-7.2 question 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.h...@dominican.edu <mailto:randall.h...@dominican.edu> > 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<http://www.max-centre.eu>) users mailing list users@lists.quantum-espresso.org 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
