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
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
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)
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
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
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
(matrix size)
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
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
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
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 ren at uni-muenster.de wrote:
Dear all:
when I do the calculation for AuLa2OP2. I always
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