Dear sikander.rerun lstart with lower E-core separation energy: in your case
fixe it to -11Ry.(or resert RMT reduction)
with best
**
Nacir GUECHI
Docteur en Physique du solide.Enseignant-Chercheur à l'université du Dr. Yahia
FARES de Médéa,
Without the La1Bi1S3.struct file, it is hard to say. Look at the core
leakage of your Bi and La atoms, the values of 14.061 and 15.406,
respectively, look huge. If you check the La1Bi1S3.struct file, the RMT
values for the Bi and La atoms might be unreasonable too small. Perhaps
you manually
Dear All
I have the following problem, please help me how to fix it.
SELECT ENERGY to separate core and valence states:
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
ALTERNATIVELY: specify charge localization
(between 0.97 and 1.0) to select core state
-6.0
:WA
Hi Stefaan Cottenier:
Thanks for your long version help.
Best,
Jinjun
wrote on 2013-01-16:
> The long version:
> 1) If you have already done at least one iteration, you can get the
> matrix size (which is identical to the number of basis functions) by
> grep :RKM case.scf
> This gi
The long version:
1) If you have already done at least one iteration, you can get the
matrix size (which is identical to the number of basis functions) by
grep :RKM case.scf
This gives, for instance:
:RKM : MATRIX SIZE 2241LOs: 42 RKM= 7.00 WEIGHT= 8.00 PGR:
from which you read you have
Hi Peter Blaha and Stefaan Cottenier :
Thanks for your answer. But I canot understant what does "and x
lapw1 -nmat_only" means? I have found some parameters in the scf
file (see below). so could you kindly tell me how to calculate the
number of pla
and x lapw1 -nmat_only
On 01/16/2013 03:03 PM, Stefaan Cottenier wrote:
>
>>Could you kindly tell me how to know the number of
>> plave waves
>>used in the wien2k calculation, or how to calculate
>> it? Thanks
>>a lot!
>
> grep :RKM case.scf
>
> (
>Could you kindly tell me how to know the number of plave waves
>used in the wien2k calculation, or how to calculate it? Thanks
>a lot!
grep :RKM case.scf
(matrix size)
Stefaan
Dear All:
Could you kindly tell me how to know the number of plave waves
used in the wien2k calculation, or how to calculate it? Thanks
a lot!
Best,
Jinjun
Dear Gavin Abo:
Thank your very much for your help. It works now!
Best,
Jinjun
wrote on 2013-01-15:
> For 12_B2/m, Wien2k requires Transform a structure to an alternative
> setting Transform a structure to an alternative setting B112/m,
> which is
> also called 12 (C 2/m) [u
Dear Laurence Marks:
Thank you very much for your email.you are right. The structure
should be wrong. But I don't know where is the wrong of the
structure. The initinal structure of this C2/m (12). But in
wien2k, there is no such space. So I
Dear Jinjan,
I do not use that server -- I always use Cryscon and ALWAYS look at the
structure before doing anything else.
Did you try just importing a cif file using cif2struct, then letting Wien2k
transform the structure? This normally works although Wien2k sometimes
forces gamma to be > 90 whi
For 12_B2/m, Wien2k requires Transform a structure to an alternative
setting Transform a structure to an alternative setting B112/m, which is
also called 12 (C 2/m) [unique axis c] cell choice 2
[http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-October/017828.html].
You have used the B2/m1
Dear all:
when I do the calculation for AuLa2OP2. I always has the problem:
:WARNING: 0.031 Au CORE electrons leak out of MT-sphere
:WARNING: Rerun lstart with lower E-core separation energy (or increase
sphere size)
:WARNING: 0.414 La CORE electrons leak out of MT-sp
Your structure is wrong. RMTs of 1.1 for Au and La are unphysically small,
they should be at least 2.0. And, before you ask, how it is wrong I do not
know
On Mon, Jan 14, 2013 at 11:51 AM, Jinjan Ren wrote:
> Dear all:
> when I do the calculation for AuLa2OP2. I always has the problem:
>
>
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