Re: [Wien] Why the antiferromagnetic structure of Cr is still cubic

[delamora]

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.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: Re: [Wien] Why the antiferromagnetic structure of Cr is still cubic


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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Re: [Wien] OS and processor instruction error

[halim said]

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-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 processor(s) that
> your system uses, such that it generated an executable using instruction
> sets that are wrong for your system.  The Haswell and Broadwell
> processors use Advanced Vector Extensions 2 (AVX2) instructions [
> http://www.nas.nasa.gov/hecc/support/kb/recommended-compiler-options_99.html
> ], but from your error message, it seems that you likely have a
> processor like the Sandy Bridge or Ivy Bridge that does not support the
> AVX2 instruction set.
>
> So, you will probably have to specify manually what the
> processor-specific options should be for your system.  Refer to the
> Intel documentation for the version of the Intel compiler that you are
> using to determine the processor-specific options.  For example, if you
> are using Intel Fortran Compiler 16.0, the User and Reference Guide for
> it on the Intel website should be at:
>
> https://software.intel.com/en-us/node/579311
>
> On 6/5/2016 2:14 PM, halim said wrote:
>> Dear Wien2k users,
>>
>> When installing wien2k at cray system with the following bellow:
>>
>>  I would like to ask you for linking my software using  intelfortran
>> and mkl:
>>
>> O  Compiler options:        -FR -mp1 -w -prec_div -pc80 -pad -ip
>> -DINTEL_VML -traceback
>>
>>
>> R  R_LIB (LAPACK+BLAS):    -lmkl_lapack95_lp64 -lmkl_intel_lp64
>> -lmkl_intel_thread -lmkl_core -openmp -lpthread
>>
>>
>>
>> But when I tried init_lapw :
>>
>> with x nn it is fine
>>
>> when typing
>> x sgroup
>>
>> I got this error: Please verify that both the operating system and the
>> processor support Intel(R) MOVBE, FMA, BMI, LZCNT and AVX2 instructions
>>
>> what is the origine of this error?
>>
>>
>>
>> Looking forward for your answer.
>>
>> Halim Said
>> Univ Hail, SA
>
>
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Phone: +43-1-58801-165300            FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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Re: [Wien] Why the antiferromagnetic structure of Cr is still cubic

[Abderrahmane Reggad]

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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Re: [Wien] Why the antiferromagnetic structure of Cr is still cubic

[delamora]

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: wien@zeus.theochem.tuwien.ac.at
Asunto: Re: [Wien] Why the antiferromagnetic structure of Cr is still cubic

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 G?nie Physique
Universit? Ibn Khaldoun - Tiaret
Algerie


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Re: [Wien] Why the antiferromagnetic structure of Cr is still cubic

[Abderrahmane Reggad]

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
Algerie
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[Wien] electronic density

[Dr Antonio Vanderlei dos Santos]

 

-

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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Re: [Wien] Why the antiferromagnetic structure of Cr is still cubic

[delamora]

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 up" and "Cr dn" alternated and you 
can have a clear antiferromagnetic arrangement

Pablo

De: Wien  en nombre de Abderrahmane 
Reggad 
Enviado: miércoles, 8 de junio de 2016 05:43 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] Why the antiferromagnetic structure of Cr is still cubic


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 magnetic transition from paramagnetic 
to antiferromagnetic state.

Best regards
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie


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[Wien] Use of -DParallel+ ?

[Laurence Marks]

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 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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[Wien] Running parallel job with Slurm+intel mpi

[Md. Fhokrul Islam]

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 changed 
parallel options to


srun -n _NP_ -machinefile _HOSTS_ _EXEC_.


I also have tried other options that I saw in the mailing list


srun -n _NP_


but that didn't work. No new files are created and the dayfile is stuck

in lapw0.


case.dayfile:
--
Calculating GaAs in /lunarc/nobackup/users/eishfh/WIEN2k/test/GaAs
on au054 with PID 189944
using WIEN2k_14.2 (Release 15/10/2014) in 
/lunarc/nobackup/users/eishfh/SRC/Wien2k14.2-mpi


start   (Thu Jun  9 13:14:39 CEST 2016) with lapw0 (100/99 to go)

cycle 1 (Thu Jun  9 13:14:39 CEST 2016) (100/99 to go)

>   lapw0 -p(13:14:39) starting parallel lapw0 at Thu Jun  9 13:14:39 CEST 
> 2016
 .machine0 : 4 processors
---


I understood from the userguide that the -p option in runsp_lapw picks up

mpi version depending on the form of the .machines file. Here is the

.machines file that I have used for this test calculation.


#
lapw0:au165 au165 au165 au165
1:au165 au165 au165 au165
granularity:1
extrafine:1
lapw2_vector_split:2

So I am wondering if anyone can tell me how can I fix the problem.


Thanks,

Fhokrul

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Re: [Wien] :WAR : LOPW-exhausted for atom ...

[Luis Ogando]

   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 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 is
>> always 1 and that "check" is always reduced to 0.01, I believe that it
>> is not a serious problem. Anyway, I would like to be sure. Can anyone
>> confirm this to me ?
>>Please, do not hesitate in asking me more information.
>>Thanks in advance,
>>   Luis
>>
>>
>>
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>>
>>
> --
> --
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> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] :WAR : LOPW-exhausted for atom ...

[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 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 is
always 1 and that "check" is always reduced to 0.01, I believe that it
is not a serious problem. Anyway, I would like to be sure. Can anyone
confirm this to me ?
   Please, do not hesitate in asking me more information.
   Thanks in advance,
  Luis



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--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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[Wien] Regarding XAS calculations in WIEN2K

[sikander Azam]

Dear All
In XAS calculations, do we include the electric quadrupole transitions.
Regards
Azam
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[Wien] Why the antiferromagnetic structure of Cr is still cubic

[ABDERRAHMANE REGGAD]

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 magnetic
transition from paramagnetic to antiferromagnetic state.

Best regards
-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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[Wien] Why the antiferromagnetic structure of Cr is still cubic

[Abderrahmane Reggad]

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 magnetic
transition from paramagnetic to antiferromagnetic state.

Best regards
-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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Re: [Wien] OS and processor instruction error

[Peter Blaha]

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 processor(s) that
your system uses, such that it generated an executable using instruction
sets that are wrong for your system.  The Haswell and Broadwell
processors use Advanced Vector Extensions 2 (AVX2) instructions [
http://www.nas.nasa.gov/hecc/support/kb/recommended-compiler-options_99.html
], but from your error message, it seems that you likely have a
processor like the Sandy Bridge or Ivy Bridge that does not support the
AVX2 instruction set.

So, you will probably have to specify manually what the
processor-specific options should be for your system.  Refer to the
Intel documentation for the version of the Intel compiler that you are
using to determine the processor-specific options.  For example, if you
are using Intel Fortran Compiler 16.0, the User and Reference Guide for
it on the Intel website should be at:

https://software.intel.com/en-us/node/579311

On 6/5/2016 2:14 PM, halim said wrote:

Dear Wien2k users,

When installing wien2k at cray system with the following bellow:

 I would like to ask you for linking my software using  intelfortran
and mkl:

O   Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback


R   R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64
-lmkl_intel_thread -lmkl_core -openmp -lpthread



But when I tried init_lapw :

with x nn it is fine

when typing
x sgroup

I got this error: Please verify that both the operating system and the
processor support Intel(R) MOVBE, FMA, BMI, LZCNT and AVX2 instructions

what is the origine of this error?



Looking forward for your answer.

Halim Said
Univ Hail, SA



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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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[Wien] fatband in local coordinate axis

[Yundi Quan]

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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[Wien] :WAR : LOPW-exhausted for atom ...

[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

   After checking it in the mailing list and noticing that the PASS is
always 1 and that "check" is always reduced to 0.01, I believe that it is
not a serious problem. Anyway, I would like to be sure. Can anyone confirm
this to me ?
   Please, do not hesitate in asking me more information.
   Thanks in advance,
  Luis
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