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
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