Re: [Wien] Wien2k under bash/Ubuntu/Windows

[Michael Sluydts]

Even though it's halloween, perhaps we should not take the horror too far.

Op 31/10/2016 om 20:17 schreef Laurence Marks:

Just for fun, has anyone tried compiling/using Wien2k in the Ubuntu
distro that is part of the Windows 10 Anniversay release?




--
dr. ir. Michael Sluydts
Center for Molecular Modeling
Ghent University
Technologiepark 903
9052 Zwijnaarde, Belgium
tel. +32 (0)9 264 66 19
https://molmod.ugent.be

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[Wien] Wien2k under bash/Ubuntu/Windows

[Laurence Marks]

Just for fun, has anyone tried compiling/using Wien2k in the Ubuntu
distro that is part of the Windows 10 Anniversay release?

-- 
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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Re: [Wien] Intel compilers and MPI

[Luis Ogando]

Dear Prof Marks,

   Thank you very much for your help.
   All the best,
  Luis


2016-10-31 16:27 GMT-02:00 Laurence Marks :

> The intel ifort + mkl for k-point parallel.
> Scalapack for mpi (check if it is in the package you are looking at)
> Intel mpi is good, but openmpi and mvapich as also good. I currently
> prefer the intelmpi.
> The intel C compiler is not critical (gcc should be fine). If it comes
> with, use it. I would not purchase it just for Wien2k.
>
> On Mon, Oct 31, 2016 at 6:18 AM, Luis Ogando  wrote:
> > Dear Wien2k community,
> >
> >A quick question: to compile and run Wien2k, do I need only the Intel
> > Fortran and C compilers with MKL (Composer Edition) plus Intel MPI or do
> I
> > have to buy the licence for the complete "cluster edition" (
> > https://software.intel.com/en-us/intel-parallel-studio-xe  ) ?
> >All the best,
> >   Luis
> >
> >
>
>
>
> --
> 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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Re: [Wien] Is there an effect of SO on the ground state

[Abderrahmane Reggad]

Thank you Dr Pieper for the detailed and fruitful information.

For my compound with the hexagonal structure, I know beforehand the
magnetic ground structure which is still hexagonal with magnetic order
AF1, but for the 2 other magnetic structures for AF2 and AF3 , they become
orthorhombic.

Since the inclusion of the SO interaction affects the magnetic ground
state, I will add it to exhibit the magnetic ground structure for my
compound.

I need your comment on the different magnetic structures for my compound
and the effect of the inclusion of SO interaction on them.

Best regards


Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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Re: [Wien] Intel compilers and MPI

[Laurence Marks]

The intel ifort + mkl for k-point parallel.
Scalapack for mpi (check if it is in the package you are looking at)
Intel mpi is good, but openmpi and mvapich as also good. I currently
prefer the intelmpi.
The intel C compiler is not critical (gcc should be fine). If it comes
with, use it. I would not purchase it just for Wien2k.

On Mon, Oct 31, 2016 at 6:18 AM, Luis Ogando  wrote:
> Dear Wien2k community,
>
>A quick question: to compile and run Wien2k, do I need only the Intel
> Fortran and C compilers with MKL (Composer Edition) plus Intel MPI or do I
> have to buy the licence for the complete "cluster edition" (
> https://software.intel.com/en-us/intel-parallel-studio-xe  ) ?
>All the best,
>   Luis
>
>



-- 
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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Re: [Wien] Is there an effect of SO on the ground state

[pieper]

Of course inclusion of SO interactions may lead to another magnetic 
ground state. For example, at least in principle it certainely will do 
so if the symmetry of your Hamiltonian including SO breaks some symmetry 
of the ground state you found without SO. So you might want to look 
wether or not initso induces changes of your symmetry. However, the 
effect in whatever you are interested in might be too small to make a 
real difference.


Therefore, you also might compare typical SO interaction energies for 
elements in your structure with the energy differences between the 
ground states you worked out without SO. If you have light elements 
(small SO) and large Heisenberg exchange, then probably nothing will 
happen.


In addition you should be aware of the fact that Wien2k (or any other 
DFT program) will find (if you are lucky and everything works out) the 
ground state within the symmetry you set up during initialization. If 
you set up a hexagonal structure with some AF magnetic structure on top 
of it (maybe in a larger unit cell) your result from the scf cycle will 
have that symmetry. The actual ground state of the material you are 
interested in might be completely different. A drastic example: SO 
interaction may lead to non-collinear helical spin structures - which 
are outside the scope of standard Wien2k.



---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 30.10.2016 14:55, schrieb Abderrahmane Reggad:

Thanks Dr pieper for the rich information within your answer.

Perhaps I didn't formulated my question well . I am not interesting
exactly to the ground state energy , but to the magnetic ground state.
As I mentionned before , I want to determine the magnetic ground state
from 5 configurations: nm,fm, afm1,afm2 and afm3 for hexagonal crystal
structure (NiAs structure exatly); and I want to know if the inclusion
or not of the SO coupling affect this magnetic ground state.i.e.
without SO , I got a magnetic ground state , and if I include the SO,
may be this leads to another magnetic ground state.

Best regards

--

Mr:
A.Reggad  

Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret

Algerie


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[Wien] Intel compilers and MPI

[Luis Ogando]

Dear Wien2k community,

   A quick question: to compile and run Wien2k, do I need only the Intel
Fortran and C compilers with MKL (Composer Edition) plus Intel MPI or do I
have to buy the licence for the complete "cluster edition" (
https://software.intel.com/en-us/intel-parallel-studio-xe  ) ?
   All the best,
  Luis
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Re: [Wien] fast direct vs indirect band gap check

[Pavel Ondračka]

"Hi,

No, these 2 k-points are indicated nowhere, but maybe we should do it.

F. Tran
"



Thanks for the fast response, that would be definitely a nice addition for 
next release.

Best regards

Pavel Ondračka


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Re: [Wien] fast direct vs indirect band gap check

[tran]

Hi,

No, these 2 k-points are indicated nowhere, but maybe we should do it.

F. Tran

On Monday 2016-10-31 10:04, pavel.ondra...@email.cz wrote:


Date: Mon, 31 Oct 2016 10:04:08
From: pavel.ondra...@email.cz
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] fast direct vs indirect band gap check

Dear Wien2k mailing list,

the case.scf2 file contains the GAP value, can I find somewhere in the scf*
or output* files also the two kpoints corresponding to this gap, eg.
positions of the bottom of the conduction band and top of the valence band?
I can of course plot the band structure or go over the eigenvalues in energy
files manually (or with some script), just wondering if this information is
already printed somewhere and can be obtained in an easy way.

Best regards
Pavel Ondračka

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[Wien] fast direct vs indirect band gap check

[pavel.ondracka]

Dear Wien2k mailing list,

the case.scf2 file contains the GAP value, can I find somewhere in the scf* 
or output* files also the two kpoints corresponding to this gap, eg. 
positions of the bottom of the conduction band and top of the valence band?
I can of course plot the band structure or go over the eigenvalues in energy
files manually (or with some script), just wondering if this information is 
already printed somewhere and can be obtained in an easy way.

Best regards
Pavel Ondračka
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