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
SO mixes up and dn spin into a single state. But still most states have
a clear preference being up/dn.
And in addition, one can project out the up/dn component in the same way
as we project out a particular contribution of one atom/on l-value,...
Am 14.02.2013 12:12, schrieb Francisco Garcia:
>
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
...
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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 P
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, the
dboud University
Nijmegen
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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 f
Faculty of Sciences in Rabat - Morocco
Tel: *+212 **677316706*
Email: *boujnah.mourad at gmail.com*
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gt; >>>> -1 -1 -7 1.00101321.5480881986
> >>>
> >>> On the other hand, the differences "converge" for a given reflection
> >>> but more and more become "affected", i.e. sin theta/lambda = 1.8
> >>> vs. 1.2:
> >>>
> >>>
> >>> diff hkl.12 hkl.18
> >>> 21,22c21,22
> >>> <-1 -5 -5 1.00101321.6970975057
> >>> <-1 -1 -7 1.00101321.5391902602
> >>> ---
> >>>> -1 -5 -5 1.0010132 -1.5542465484
> >>>> -1 -1 -7 1.00101321.5480881986
> >>> 25,26c25,26
> >>> <-3 -5 -5 1.0766653 -1.4106390375
> >>> <-1 -3 -7 1.0766653 -1.4699320085
> >>> ---
> >>>> -3 -5 -5 1.0766653 -1.4379800081
> >>>> -1 -3 -7 1.0766653 -1.4425910379
> >>> 28c28
> >>> <-3 -3 -7 1.14734001.3618747163
> >>> ---
> >>>> -3 -3 -7 1.1473400 -1.3370357923
> >>> 31c31
> >>> < 0 -6 -6 1.18938091.7411783356
> >>> ---
> >>>> 0 -6 -6 1.1893809 -1.8136982305
> >>>
> >>>
> >>> Looking at the result of a refinement of a structural model against
> >>> the different HKLs, the "high resolution version" seems to be
> >>> "wrong" compared to the low-res one.
> >>>
> >>> Thank you very much in advance for any comments on this.
> >>>
> >>> regards
> >>>
> >>> Georg Eickerling
> >>>
> >>>
> >>
> >
> >
>
>
> --
>
> Dr. Georg Eickerling
> Universitaet Augsburg
> Institut fuer Physik
> Lehrstuhl fuer Chemische Physik und Materialwissenschaften
> Universitaetsstr. 1
> 86159 Augsburg
>
> E-Mail: georg.eickerling at physik.uni-augsburg.de
> Phone: +49-821-598-3362
> FAX:+49-821-598-3227
> WWW:http://www.physik.uni-augsburg.de/cpm/
> =
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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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
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
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