Am 26.08.2013 03:13, schrieb Bing Zhou:
Dear all,
This is my first experience in running NMR calculations using WIEN2k, and there
are some messages produced, which make me me worry if I did it right, so could
you please
take a look of the following messages produced during running x_nmr_lapw
Yes. Just read the UG. All you need is a common (NFS) filesystem and
passwordless login via ssh-keygen
On 08/25/2013 01:03 PM, Yundi Quan wrote:
Hi,
Can WIEN2k use multiple nodes which do not share memory with each other
and requires password to communicate?
Yundi
Dear sir ,
I have done the non spin polarized calculations and compared the total
energy value with the spin polarized case.
Non spin polarized case:
Fe2VA94Si06_NM_SCF.scf::ENE : ** TOTAL ENERGY IN Ry =
-119704.65438816
Spin polarized case:
Fe2VA94Si06_SP_SCF.scf::ENE :
a) The first thing: Which magnetic state do you get for the normal
Fe2VAl compound (in the normal small unit cell) ???
b) Even when Fe2VAl turns out to be nonmagnetic ???, by doping with Si,
you introduce an extra electron into the system and thus you could get
some magnetism, maybe even
Again, have you checked the convergence of these numbers ???
run_lapw and runsp_lapw alone is NOT enough ! You have to specify
tight -ec -cc parameters. And k-mesh, RKmax ... ?
Structure optimization ? -fc 1.0 ; check forces and relaxe the atoms
around Si.
If everything is converged,
Dear Prof. Blaha and WIEN2k user,
I am an extensive user of WIEN-2k and currently I am using version 12.1 .
I am trying to calculate band gap of few oxides in WIEN2k using TB-mbj
functinal , but i am not aware of the steps involved. (I tried checking in
the mailing list but did not get much
Hello,
To expand the previous reply a bit, the manual lists the steps that
init_mBJ_lapw follows which you must execute manually unless you are
using version 13.
Regards,
Michael Sluydts
Op 26/08/2013 12:00, t...@theochem.tuwien.ac.at schreef:
Hi,
In principle the steps are explained in
Dear Kyohn,
I finally got a chance to look into your problem, and I can reproduce
the behavior you describe. Without SO everything worked fine. With SO,
the projection clearly went awry: The spreads were too large (~16 Ų vs
~4 Ų in the non-SO case), the centers were off, and the Wannier
Dear Peter,
Many thanks for your clarification on this issue, I will run x_nmr_lapw again
without -p option before I fix .machines.
Best wishes,
Bing
From: Peter Blaha pbl...@theochem.tuwien.ac.at
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Sent: Monday, August 26, 2013
dear users
I'm trying to run a calculation antiferromagnetic and the
following error appears.
Some could help me.
Commandline: X AFMINPUT
-UP
Program input is: 1.0 0.0 0.0 0.5 0.0 1.0 0.0 0.5 0.0 0.0 1.0 0.5
At line 227 of file afminput.f (unit = 5, file = 'stdin')
Fortran
runtime error:
I'm trying to run a calculation antiferromagnetic and the following error
appears.
case.struct_supergroup NOT present!!!
Did you read the FAQ?
http://www.wien2k.at/reg_user/faq/afm.html
You have tried steps 6-7. This is possible only in specific cases, and
can save indeed 50% of the
I think case.struct_supergroup NOT present!!! can be ignored and is
not a problem in this case, since it looks like you specified the
symmetry operation instead as:
Program input is: 1.0 0.0 0.0 0.5 0.0 1.0 0.0 0.5 0.0 0.0 1.0 0.5
I think the problem is how you specified the input, which
On 08/25/2013 01:03 PM, Yundi Quan wrote:
Can WIEN2k use multiple nodes which do not share memory with each other
and requires password to communicate?
If you are talking about a situation where you are unable to use
passwordless login like Peter suggested, there is a way to do it.
It is
hi,
case.struct_supergroup is not a problem. If you specify symmetry operation,
automatically programme will run.
best wishes
Swati Chaudhury
From: Gavin Abo gs...@crimson.ua.edu
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Sent:
14 matches
Mail list logo
