I want to say that the distortion does not completely solve the frustration in
NiO
The geometric frustration in magnetism is vast subject
Cheers
Pablo de la Mora
De: Wien en nombre de Abderrahmane
Reggad
Enviado: jueves, 9 de junio de 2016 06:10:01 p. m.
Pa
No, not in xspec.
Telnes has some mode to consider also non-dipole transitions.
Am 09.06.2016 um 09:50 schrieb sikander Azam:
Dear All
In XAS calculations, do we include the electric quadrupole transitions.
Regards
Azam
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Dear Professor Peter,
Thank you for the clarification, I did let it as default, I did not change it
and still the same error occur.
Le Jeudi 9 juin 2016 15h18, Peter Blaha a
écrit :
sgroup is a C-program. Thus it has nothing to do with the
ifort-conmpiler options, but with your C-co
Thanks again Dr Delamora for your explanation
Best regards
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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No, because in NaCl you do not have magnetic moments that want to find order,
so there is no frustration
In NiO the distortion is a way out of this frustration
De: Wien en nombre de Abderrahmane
Reggad
Enviado: jueves, 9 de junio de 2016 05:26:15 p. m.
Para: w
Thanks Dr Delamora for your reply
Now I inderstand that and according to this raison "geometrical
frustration" , is there any structural distortion in the planes (100) and
(110) for the NaCl structure.
Best regards
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Al
-
I wonder about:
On how to interpret the figures of electronic
density. Where do I find references?
Thank you
-
[]'s Dr Antonio
Vanderlei dos Santos
[1]
Links:
--
[1]
http://santoangelo.uri.br
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In NiO the Ni makes an FCC structure, you cannot have an antiferromagnetic
arrangement in a triangular lattice (for example in 1,1,1 planes), even less in
the FCC, which is triangular in many planes, so there is what is called
"geometrical frustration"
On the other hand, in Cr you have the "Cr
Does anyone know why line 146 of SRC_lapwso/hsocalc.F has a "+" after the
normal Parallel, i.e.
#ifdef Parallel+
--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in
Dear Wien2k users,
I am trying to do some calculation with a large system with mpi version
but having problem with
running the job. I have compiled Wien2k 14.2 with intel libraries and have
generated all mpi executables.
But our system requires us to use srun instead of mpirun. So I have
Dear Prof. Blaha,
Thank you very much !
All the best,
Luis
2016-06-09 10:07 GMT-03:00 Peter Blaha :
> This is no problem.
>
>
> Am 06.06.2016 um 16:16 schrieb Luis Ogando:
>
>> Dear Wien2k community,
>>
>>I am trying to optimize a cubic structure with MSR1a and I am
This is no problem.
Am 06.06.2016 um 16:16 schrieb Luis Ogando:
Dear Wien2k community,
I am trying to optimize a cubic structure with MSR1a and I am getting
the following message in practically all the SCF cycles.
:WAR : LOPW-exhausted for atom 11 PASS 1 had to reduce check 0.01
Dear All
In XAS calculations, do we include the electric quadrupole transitions.
Regards
Azam
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Dear wien2k users
I have read that the antiferromagnetic ordering is accompanied with a
little structural distortion as in the case of NiO. This latter is
characterized by a distortion from NaCl to rhomboherdral structure; but for
the chromide Cr the structure is still cubic when there is a magnet
Dear wien2k users
I have read that the antiferromagnetic ordering is accompanied with a
little structural distortion as in the case of NiO. This latter is
characterized by a distortion from NaCl to rhomboherdral structure; but for
the chromide Cr the structure is still cubic when there is a magnet
sgroup is a C-program. Thus it has nothing to do with the
ifort-conmpiler options, but with your C-compiler.
Did you use icc or just cc ?? It is probably best to leave it as set in
the default.
Am 06.06.2016 um 04:50 schrieb Gavin Abo:
The Intel compiler probably was not able to detect the
Is the following procedure correct for plotting fat band in local
coordinate system?
Fisrt edit case.inq
Second: x lapw1 -band
Third: x qtl -band
finally x spaghetti
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Dear Wien2k community,
I am trying to optimize a cubic structure with MSR1a and I am getting
the following message in practically all the SCF cycles.
:WAR : LOPW-exhausted for atom 11 PASS 1 had to reduce check 0.01
After checking it in the mailing list and noticing that the PASS
18 matches
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