| 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 |
trial.epr.scf.withoutDFT+U.in
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trial.epr.scf.withDFT+U.in
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trial.epr.withoutDFT+U.out
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trial.epr.withDFT+U.out
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trial.epr.gtensor.in
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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
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