Hi Dear all.
I did experimental research and simulation of solid materials: FeNi, FeNiCo,
AIn2P2 (A = Ca, Sr, Ba). now I want use Wien2k to calculate the structural ,
elastic, electronic and optical properties of some recently developed solid
materials. i downlaoded the latest version of
Hard to say.
Please note: BSE is run only once (or a few times to check convergence),
but no scf cycle and in particular no structure optimization. Thus TIME
is usually not so much of a problem, but it is "quality" of computer.
A 16 atom cell for BSE needs probably huge memory and you may
On Tue, Mar 22, 2016 at 3:39 AM, Peter Blaha
> Hard to say.
> Please note: BSE is run only once (or a few times to check convergence), but
> no scf cycle and in particular no structure optimization. Thus TIME is
> usually not so much of a problem,
when i tried to calculate the c/a ratio at constant vol.there seems an error
no energy limits found for atom 1 L= 1
'SELECT' - E-bottom -3.72923 E-top -200.0
i want to know where to adjust this energy..
Wien mailing list
Hi.I think this is due to the following factors:
- set RMT reduction to -1% and mixing factor to 0.1
my greetings **
Docteur en Physique du solide.Enseignant-Chercheur à l'université du Dr. Yahia
FARES de Médéa, Algeria
Dear all we are facing the following trouble while optimization of spinel
ERROR status in OPT_vol__-2.0
> stop error
PS: We have did this calculation for -5 0 5 as well but found the same error
Kindly guide to overcome this problem.
For BSE the same conditions apply as for the NCM code.
Please be aware, BSE requires even for the simplest systems a big
cluster with 64-512 cores and you really need to know how to install and
run big mpi parallel programs.
The documentation is quite
I have a unit cell with 16 atoms and I ran my jobs on a cluster which
charges around 0.02 dollar per CPU hour. I guess it would be too
expensive to do the BSE calculation.
On Tue, Mar 22, 2016 at 2:59 AM, Peter Blaha
> I updatedwww.wien2k.at/reg_user
Dear Bhat Tahir,
The problem can be in your case.in1 file.
Will you first try the suggested solutions at
-- Původní zpráva --
Od: bhat tahir
Hi dear all,
I have a problem about my case in GGA+U calculations. My case is
Np0.03Sc0.97PdBi and I made a supercell for this case.These calculations is
in presence of spin-orbit interaction. I had an Error in lapwdm in first
sycle of my calculations. I referenced to this link in mailinglist : "
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