[QE-users] where is my lowdin.txt....

[Schön, Carl-Friedrich]

Dear Chris,

Just a quick reply from my phone, therefore I cannot check.
You are right, a lowdin file should be generated, but in my Winscp it is displayed as a hidden file. I don‘t remember setting a specific flag for the calculation (but could very well be that you need one), but maybe you haven‘t enabled to show hidden files, which is why you can‘t find it.

All the best,

Carl-Friedrich Schön,
RWTH Aachen University

Am 14.10.2021 um 09:20 schrieb Christoph Wolf <wolf.christoph at qns.science>:


Dear all,

This is probably a silly question but I could have sworn that a previous version of QE (projwfc.x to be precise) outputted a separate "lowdin.txt" with the lowdin charges that are usually printed at the end of the projwfc.x output - but I can't seem to find the switch for that.

Has it ever existed or am I imagining it? ;)

Best,
Chris


--
Group Leader "Theory of Quantum Systems at Surfaces"
IBS Center for Quantum Nanoscience
Seoul, South Korea
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