Why should spin-up and dn be equal ?
Only in an antiferromagnet you can have this, a ferromagnet must have
different spin-up/dn.
Am 13.02.2013 07:41, schrieb Francisco Garcia:
Dear users,
I ran a EECE calculation with spin-orbit interaction and ended up with
a total spin up DOS different
Dear WIEN2k users,
I finally want to report the bug which is responsible for the
resolution dependency of the calculated HKLs mentioned in this thread.
We have tracked down the problem to the file fourir.frc and in
particular to the lines 201 and 203 were the PW and the MT part of
the structure
Dear Prof. Blaha and WIEN2K users,
Can we choose the spin orientation for an atom in WIEN2K?
For example, Eu spins are oriented along (110) in EuFe2As2.
In WIEK2K the default setting gives the spin direction along (001).
Can we change that?
Any help will be appreciated.
Regards,
Uday
Dept. of
I made mistake or skipped some essential
step(s).
Thank you very much in advance.
With Regards,
Prasenjit Roy
Radboud University
Nijmegen
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14.02.2013 13:33, Uday wrote:
Can we choose the spin orientation for an atom in WIEN2K?
For example, Eu spins are oriented along (110) in EuFe2As2.
In WIEK2K the default setting gives the spin direction along (001).
Can we change that?
Dear Uday,
In a usual spin-polarized calculation, there
Dear Prof. Blaha,
Thanks for your reply. I thought SO no longer distinguishes between
spin up or spin dn. Therefore x tetra -up x tetra -dn should yield
the same DOS output if the atomic index is set to 0 and the qtl column
is set to 1 in case.int. In that case does it matter if the system is
FM
/wien
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Dear Lyudmila,
This is a very useful information. Thanks a lot for your kind help.
With kind Regards,
Uday
Dept. of Physics
IIT Kanpur
14.02.2013 13:33, Uday wrote:
Can we choose the spin orientation for an atom in WIEN2K?
For example, Eu spins are oriented along (110) in EuFe2As2.
In WIEK2K
...
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No, this is not possible by default.
One needs to modify kptout.f in SRC_lapwso
Am 14.02.2013 17:38, schrieb Victor Pardo:
Dear Wien2k users,
is there anything similar to the WFPRI option in case.in1 file but
applicable for the case of calculations with spin-orbit coupling so that
one can
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