With regards to the number of latt-points per k-point (lpfac), which
defines how dense the interpolated mesh should be [
http://arxiv.org/abs/cond-mat/0602203v1 ], you might want to have a look
at the thesis titled "Grundlagen-Untersuchungen des Seebeck
Koeffizienten der Clathrate Ba8ZnxGe46-x"
My comments about that error can be found at:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11759.html
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10967.html
On 4/29/2016 2:59 AM, Fecher, Gerhard wrote:
I guess no one is able to guess what is in your inpu
I guess no one is able to guess what is in your input files
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
Dr. Gerhard H.
With SO the QOUT values are not correct.
Just check the same eigenvalue in case.output2dn, it will give you the
spin-dn charges and you have to calculate QOUT yourself from
1-(q_spin-up + q_spin-dn).
Why do you case so much about Qout ??
Am 29.04.2016 um 09:01 schrieb Yundi Quan:
Is it a r
Is it a red flag if QOUT is99.7877? I did a spin polarized soc
calculation for a system with time reversal symmetry. In case.output2up,
one of the bands have QOUT of 99.7877. Is the QOUT in case.output2up file
simply 1-QIN, i.e. QOUT has contributions from spin up interstitial wave
function a
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