The problem comes probably from the subroutine brj.f (the Newton
algorithm can not find the solution to the equation).
Does the problem appear for all volumes? Maybe you could send a zip file
which contains all input files such that we can test it ourself.
But, beside this I do not recommend to do
Dear community
A question concernig spin-orbit coupling, and from there magnetic
anisotropy: From Pavel Novak's lecture notes on the calculation of
so-coupling in Wien2k I understand that this contribution to the
Hamiltonian is taken into account within the RMT only. Am I correct that,
thereby, Wi
--
Dany CARLIER-LARREGARAY
ICMCB-CNRS
Ma?tre de conf?rences - Universit? Bordeaux1
33 5 40 00 35 69
-- next part --
An HTML attachment was scrubbed...
URL:
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110525/8b9a833c/attachment.htm>
-
?nez
-- next part --
An HTML attachment was scrubbed...
URL:
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110525/2f5a75a6/attachment.htm>
Dear Prof. Peter BALAHA
I am new user Wien2k. My configuration for Wien2k: Ubuntu 10.10 and
Intel Fortran. Compilation is wery vell.
I am trying to run SCF in TiC crystal.
By x_lstar, I see
Commandline: x lstart -up -c
Program input is: "13 -6.0 "
SELECT XCPOT:
recommended: 13: PBE-GGA (
Respected Sir,
I am the new user for WIEN2K program package. We are very interest to work
on this program package.
In our lab we have a good facility for carry out this work. We have a
Linux (Ubntu) operating system and we installed XCrySDen sofrware for
crystal visualisation purpose. Please teach
This problem was mentioned (and answered) several times in the mailing list.
You need to search the previous mails at www.wien2k.at and read the relevant
solutions.
PS: For me it is NOT clear why this happens at all.
The structgenerator of w2web should "know" the "Z" and then put the proper R0
i
> can you tell me what :
> DUPxxx
> DTOxxx
> NUPxxx
> NTOxxx
> CUPxxx
> CTOxxx
> FCAxxx
> FGLxxx
> refers to
See section 4.4 of the usersguide and/or explanatory sentences just
before these labels in the case.scf file.
Stefaan
Dear *Tetyana Zayar
*please use the W2web user interface its more simples for every one*
*
-- next part --
An HTML attachment was scrubbed...
URL:
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110525/988f0925/attachment.htm>
xxx
*>>* NUPxxx
*>>* NTOxxx
*>>* CUPxxx
*>>* CTOxxx
*>>* FCAxxx
*>>* FGLxxx
*>>* refers to*
-- next part --
An HTML attachment was scrubbed...
URL:
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110525/42f60866/attachment.htm>
Dear Prof. Peter BALAHA
can you tell me what :
DUPxxx
DTOxxx
NUPxxx
NTOxxx
CUPxxx
CTOxxx
FCAxxx
FGLxxx
refers to
thank you.
-- next part --
An HTML attachment was scrubbed...
URL:
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110525/5d51b
11 matches
Mail list logo