Dear all we are facing the following trouble while optimization of spinel
compound.
ERROR status in OPT_vol__-2.0
> stop error
LAPW1 END
LAPW1 END
LAPW0 END
PS: We have did this calculation for -5 0 5 as well but found the same error
Kindly guide to overcome this problem.
Best wishes
-
I updatedwww.wien2k.at/reg_user
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 incomp
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
wrote:
> I updatedwww.wien2k.at/reg_user
>
> For BSE the same conditions a
Hi.I think this is due to the following factors:
- set RMT reduction to -1% and mixing factor to 0.1
my greetings **
Nacir GUECHI
Docteur en Physique du solide.Enseignant-Chercheur à l'université du Dr. Yahia
FARES de Médéa, Algeria (www.univ-m
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 wien2
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 nee
Thanks.
On Tue, Mar 22, 2016 at 3:39 AM, Peter Blaha
wrote:
> 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.
dear sir,
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..
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Dear Bhat Tahir,
The problem can be in your case.in1 file.
Will you first try the suggested solutions at
http://www.wien2k.at/reg_user/faq/qtlb.html
HTH
Tomas
-- Původní zpráva --
Od: bhat tahir
Komu: wien@zeus.theochem.tuwien.ac.at
Datum: 22. 3. 2016 12:34:21
Před
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 : "
h
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