Thanks your Dr Xavier for your answer
It's just a mistake here
the command line is as follows:
runsp_c_lapw -orb -p -ec 0.0001
I note that the calculation ends without problem
Best regards
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
_
Dear Colleague
The option "-o" does not exist.
It seems that you wanted to put "-so" ... Is it the case ?
Cheers
Xavier
Le 02/11/2016 à 14:24, Abderrahmane Reggad a écrit :
Thanks Dr Assmann for your quick reply
I repetad the calculation and I same problem and I want to note that I
modifi
Thanks Dr Assmann for your quick reply
I repetad the calculation and I same problem and I want to note that I
modified the optimization script as follows:
runsp_c_lapw -orb -o -ec 0.0001
Perhaps it's related to the use of "runsp_c_lapw " because it's the first
time I used it
I want to know if i
On 11/02/2016 01:07 PM, Abderrahmane Reggad wrote:
> During the Volume optimization and after adding another point "-9 per
> cent " to get a good curve , I got this comment "Unmatched "even the
> calculation still running without error:
>
> The following show part of the SCF cycle with the comment
Dear Wien2k Users
During the Volume optimization and after adding another point "-9 per cent
" to get a good curve , I got this comment "Unmatched "even the calculation
still running without error:
The following show part of the SCF cycle with the comment "Unmatched "
in cycle 5ETEST: .06445
Your interpretation is correct.
The k-points refer of course to the k-points in case.klist (or
case.klist_band if you used x lapw1 -band).
So you can create your case.klist_band using xcrysden, then run
x lapw1 -band
x optic
and the k-points are as you specified.
The "band index" refers of c
Dear Wien2k users,
Hello, I am running wien version 14.2 on linux compiled with gfortran.
My purpose is to calculate the momentum matrix elements between conduction
and valence bands near the band gap of corundum sapphire(Al2O3), along a
certain path in the Brillouin zone.
I followed the user gu
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