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Hi,
We've spotted a mistake in GPAW-20.1.0-Add-Easybuild-configuration-files.patch which is only apparent if you are doing a foss build of GPAW and add ELPA. Line 27 of https://github.com/easybuild…
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Hi Hamish
I was trying to run the tutorial / example HR-TEM notebook.
I have, however, run into some problems. Not sure if this has anything to do with me lacking the FAC or some other issues.
I…
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Charge density calculations must be changed to work with Bader analysis and better compatibility with Vesta. The tutorial at https://wiki.fysik.dtu.dk/gpaw/tutorialsexercises/wavefunctions/charge/char…
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### Your Name
Archie
### Andrew ID
mingzeya
### Where it Happened
all cpu nodes, one of them is on f010, job id = 243021 (failed now)
### What Happened?
I tried to run quantum-espresso jobs on …
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It seem that the correct formula is
Ω = F+(N-N0)*U
F = E(DFT) + (N0 - N)* FERMI_SHIFT
where N is the number of electrons of charged system, N0 is the number of electrons of neutral system. U is th…
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After 7918019758b0504a8571fcf8b46aa6118656251f or somewhere near, code is not working anymore with calling gpaw as:
gpaw -P5 python gpawsolve.py -o -c config.py -i inputfile.cif
but working …
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OK. As LRG, `gpaw-tools` meets our expectations with its current case. As a previous user of ATK2017, we mostly used force-field calculations for our pre-calculations and we are mostly interested in e…
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If you notice a performance issue on arjuna, please first search the existing issues and ensure that it has not been reported. If you notice a similar example, please comment on that issue.
Please…
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If you notice a performance issue on arjuna, please first search the existing issues and ensure that it has not been reported. If you notice a similar example, please comment on that issue.
Please…
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If you notice a performance issue on arjuna, please first search the existing issues and ensure that it has not been reported. If you notice a similar example, please comment on that issue.
Please…