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 ove
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:
"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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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 ) ?
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 i
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
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
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 ;
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 mvapic
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 Molecu
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