Dear WIEN developers and users,
How does this combination - noncollinear magnetism and spin-orbit
interaction - is realized in WIENNCM?
I mean the direction of magnetization in the file inso.
What was it in the paper Phys Rev B 69, 140408?R? (2004?)
Magnetic structure and electric-field
In the NCM-version there is NO case.inso.
lapw1 and lapwso are combined and it is possible to define directions for
each atom separately.
When you do spin-spirals, you cannot include spin-orbit interactions, because
this would break
the generalized Bloch-condition.
So either: NCM including SO
Hi,
the direction specified in inso is ignored, the z axis of the spin frame is
set parallel to the direction specified in inncm.
regards
Robert
On Wednesday 21 March 2012 09:29:39 Lyudmila Dobysheva wrote:
Dear WIEN developers and users,
How does this combination - noncollinear
21.03.2012 13:26, Peter Blaha wrote:
In the NCM-version there is NO case.inso.
lapw1 and lapwso are combined and it is possible to define directions
for each atom separately.
When you do spin-spirals, you cannot include spin-orbit interactions,
because this would break the generalized
Processing Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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If you look at what optimize does, it just varies the lattice
parameters in some reasonable fashion then runs a csh (tcsh) script
for each different one. There are then a couple of small utility
programs for doing simple plots and/or finding the minimum energy. It
is only designed to handle
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It varies a,b,and c and does NOT keep volume constant. But when you try it,
you could find it out
yourself !!
Note: For such low symmetry cases, usually one must also optimize internal
coordinates for each calculation.
Thus edit the optimize.job file.
Am 21.03.2012 15:25, schrieb shamik
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