Dear Wien2k users and developers,
I am trying the supercell calculations, l created the
supercell structure file and replaced one of the atom with Bi. I have some
query regarding this, how to replace an atom with particular valency (Bi+5.
Bi+3).
Please help me regarding this.
Dear all
In doing the initialization of As element in the trigonal symmetry, space
group number is 166 with
a=b= 3.76 and c=10.5480
alpha and beta = 90 and gamma = 120 (Information from WWW-MINCRYST)
atomic positions are 0.0 0.0 0.226
I am getting warning: !!! Bravais lattice has changed.
Hi,
you can find some informations in the answers to this question (at the
very bottom of the page):
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09208.html
On Thu, 29 May 2014, sonusha...@iitmandi.ac.in wrote:
Dear all
In doing the initialization of As element in the
I am making structure file of BiFeO3 space group R3 with lattice
parameters a=b =5.5805 and c= 13.8763 (Angstrom) with angles alpha= beta =
90 gamma = 120 ( degree) during initialization i got an error. if i accept
gmax value reduces to gmin in LSTAR. please help me how can strucure file
can be
Dear ALl
I am doing the initialization and got this problem
13
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
-9.8
:WARNING:
The problem is that spheres overlap which is forbidden.
I don't think that your case.struct file is ok.
Be aware that the values for a, b and c in case.struct are always in bohr.
unit=ang in case.struct is only for the w2web interface.
On Thu, 29 May 2014, Mian Fayyaz Ahmad wrote:
I am making
Your RMT spheres are too small, such that there is quite big
core leakage. If possible, choose larger RMT spheres.
On Thu, 29 May 2014, sikandar azam wrote:
Dear ALl
I am doing the initialization and got this problem
13
SELECT ENERGY to separate core and valence states:
recommended: -6.0
Problems such as this are hard to help with remotely. It looks like
something has gone wrong at the system level, and my guess is that it
has one of two sources:
a. Something has gone wrong with your account/directories. It could be
as simple as your time allocation has expired, your password has
An additional comment:
Spacegroup 146_R3 is an R spacegroup lattice
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05554.html].
You should make sure that all your atomic positions are rhombohedral and
nonequivalent.
On 5/29/2014 3:58 AM, t...@theochem.tuwien.ac.at wrote:
(0.0,0.0,0.226) appears to be in hexagonal coordinates. Did you enter
the atomic position in StructGen as rhombohedral
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05554.html]?
On 5/29/2014 12:37 AM, sonusha...@iitmandi.ac.in wrote:
Dear all
In doing the
Dear Prof. Marks,
Thank you very much for your comments.
I suspect that sys_adm changed something they assumed harmless for
users.
I will follow your suggestions.
All the best,
Luis
2014-05-29 10:19 GMT-03:00 Laurence Marks l-ma...@northwestern.edu:
Problems such
The wonders of sys_admins! A very, very strange decision; I assume
that someone was abusing the system which led to the change.
You are going to have to change many things, not just your options.
The first thing to do it find out what will work to launch a task on
another node without doing a
12 matches
Mail list logo
