No, this is not implemented.
Spin-orbit mixes spin-up and dn for a single eigenvalue and thus makes
it much more difficult.
On 03/25/2016 07:24 AM, Paresh Chandra Rout wrote:
Dear all,
I have a small query. Can I do a fixed moment calculation with SOC in
Wien2k 14.2 version ?
Kind Regards
- From UG (Chapter 12 )
- : "NO ENERGY LIMITS FOUND IN SELECT":
- This indicates that E top or E bottom could not be found for some u
l(r,E l). Check your input if it happens in the zeroth iteration. Later,
(usually in the second to sixth iteration) it may
Dear Gavin,
I visited the site you suggested and I found that the fortran and C
compilers were not included. I could download a free trial for a month only.
Although the MKL was included
Pablo
De: delamora
Enviado: lunes, 28 de marzo
Dear Gavin,
I visited the site you suggested and I found that the fortran and C
compilers were not included. I could download a free trial for a month only.
Pablo
De: delamora
Enviado: lunes, 28 de marzo de 2016 12:10 a. m.
Para: A Mailing
28.03.2016 09:05, bhat tahir wrote:
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?
Too small information: struct file, in1 and, maybe, some
26.03.2016 08:38, vishal jain wrote:
During the elastic calculation i found L2main - QTL-B Error. I try to
solve the problem by changing E-parameter as mention in WIEN mail list.
Elastic calculation for eos and rhomb work properly i found there error
during tetra.job. tetra.in1, tetra.in2,
Translating the csh scripts to bash would be a long job, really only
something a real expert should do as it is so easy to make mistakes.
Why not install a copy of csh (or tcsh) in your local directory then put it
in ~/bin. Much easier and more likely to help. The people at the
supercomputer may
On Sun, Mar 27, 2016 at 11:11:25PM -0700, Yundi Quan wrote:
> Hi,
> I'm working on a supercomputer which doesn't have csh on their computing
> nodes. But they do have bash shell enabled. Is there a runsp_lapw and x
> script written in bash?
csh and bash are rather similar to convert yourself the
If a compound is not dynamically stable in ground state then
its mechanical properties can be calculated via wien2k??and with which
approach. ___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
If a compound is not dynamically stable in ground state then
its mechanical properties can be calculated via wien2k??
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
Hi,
I'm working on a supercomputer which doesn't have csh on their computing
nodes. But they do have bash shell enabled. Is there a runsp_lapw and x
script written in bash?
Thanks.
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
Thank you
De: wien-boun...@zeus.theochem.tuwien.ac.at
en nombre de Gavin Abo
Enviado: domingo, 27 de marzo de 2016 07:31 p. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien]
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