I get no error
I just calculated the band structure of Fe bcc using the non-collinear
WIEN2kNCM code without any problems !
copy or make a case.klist_band file
run lapw1 -band (note: ncm has only
lapw1c)
make a case.insp input file
run spaghetti
Note1: It is xncm and NOT x from the regular Wien2k version to run the programs
!
If the energy files do not have a different format, then it might be possible
to run spaghetti of the regular version. I did not check that
Note2: the magnetic space group may differ from the nonmagnetic one, take care
about the correct klist_band
Note3: spin up/down may not make sense due to site dependent directions of the
magnetic moments, in general the spin polarisation is a vector and has not only
a z-component.
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. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha
[peter.bl...@tuwien.ac.at]
Gesendet: Freitag, 15. Dezember 2023 20:05
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] WIENncm installation error
It does not help when you let us know that you get an error .....
Am 15.12.2023 um 17:40 schrieb Safikul Islam:
Dear Sir,
I am getting errors while executing "x tetra" for dos and "x
spaghetti" for band structure calculations with WIENNCM. Perhaps the executing
commands for WIENNCM are different from WIEN2k commands to calculate band and
dos. Eagerly waiting for your suggestions for sorting out this problem.
Kind Regards,
Safikul Islam
x.html
--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at<mailto:peter.bl...@tuwien.ac.at>
WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
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