,
Gavin
On 10/3/2017 4:30 PM, Jaroslav Hamrle wrote:
Hallo,
to calculate optical properties of Ni, after calculating electronic
structure being spin-polarized and being with spin-orbit, do:
1) create both case.inop (your file looks correct) and case.injoint
Example of case.injoint
component when my case.symmatup has all
the three components? How to calculate epsilon or absorptivity in xy
direction also?
Best Regards,
Lokanath
On Wed, Oct 4, 2017 at 4:00 AM, Jaroslav Hamrle
<ham...@karlov.mff.cuni.cz <mailto:ham...@karlov.mff.cuni.cz>> wrote:
t=webmail>
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Max Planck Institute for Chemical Physics of Solids
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Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Jaroslav
Hamrle [ham...@karlov.m
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Mgr. Jaroslav Hamrle, Ph.D.
Ins
Dear Laurence,
thank you for your detailed answer.
I have tried all your suggestions,
- I changed case.in0 with increased oversampling by factor two (new
parameters LUSE 26 and IFFTfactor 4)
start of case.in0 ---
TOTÂ XC_LDA (XC_PBE,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSSS)
Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Jaroslav
Hamrle [ham...@karlov.m
a matrix, which always rotates magnetization to [0 0 1]
direction in the local coordinates? I understand there is also
structural symmetry, but I'm not sure how limiting it is for simple
cases such as bcc Fe.
Thank you for any help and with our best regards
Jaroslav Hamrle
Ondrej Stejskal
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n.ac.at/index.html
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Mgr. Jaroslav Hamrle, Ph.D.
Institute of Physics, room F232
Faculty of Mathematics and Physics
Charles University
Ke Karlovu 5
121 16 Prague
Czech Republic
tel: +420-95155 1340
email: ham...@
.
With my best regards
Jaroslav Hamrle & Ondrej Stejskal
--
--
Mgr. Jaroslav Hamrle, Ph.D.
Institute of Physics, room F232
Faculty of Mathematics and Physics
Charles University
Ke Karlovu 5
121 16 Prague
Czech Republic
tel: +420-9
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