Dear Peter
Of course I repeated that calculation few times, every time with a new
session name and new directory
Still without success.
The reason I didn't want to use that higher symmetry was to do relaxation
of the atoms (and vacancy) without enforcing symmetry considerations.
Best regards,
Dear Wien2k users
I'm using Wien2k code and I have some questions
I'm trying to introduce a vacancy into a tetragonal lattice (U4Al7Si5;
original space group : *I4*/*mmm)* with 64 atoms.
I did it manually putting only 63 atoms in a P1 space group
when I used 'nn' it gave mean error:
WARNING:
that might be of interest:
http://winter.group.shef.ac.uk/orbitron/AOs/5f/equations.html
Sorry for giving more questions than answers. The topic is currently
beyond by current understanding,
but hopefully it will provide some insight.
On 9/18/2012 11:44 AM, Viktor Zano wrote:
Hi
As I said
it as set during initialization.
You should use the program QTL (and not lapw2 -qtl) and its input file
case.inq
Read the UG.
Am 16.09.2012 13:34, schrieb Viktor Zano:
Dear Wien2k users
I'm trying to find the DOS of the 5f orbitals for cubic set (whole 7 of
them: 5fy^3, 5fz^3, 5fx^3, 5fx(z
Dear Wien2k users
I'm trying to find the DOS of the 5f orbitals for cubic set (whole 7 of
them: 5fy^3, 5fz^3, 5fx^3, 5fx(z^2-y^2), 5fy(z^2-x^2), 5fz(x^2-y^2), 5fxyz).
Attached the struc file (UAl3_new4.struc).
The QTL calculates special partial charge, and through it a proper input
file (*.int).
I
/pipermail/wien/2012-**
April/016673.htmlhttp://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-April/016673.html
Am 12.08.2012 21:16, schrieb Viktor Zano:
Dear Wien2k users
I'm using Wien2k_10.1.
I trying to re-calculate DOS for a structure and it seems that the
configure *.int button
in the header of case.qtl.
This header of case.qtl is listed in the w2web interface when editing
case.int.
All you have to to is count properly.
Am 12.08.2012 21:16, schrieb Viktor Zano:
Dear Wien2k users
I'm using Wien2k_10.1.
I trying to re-calculate DOS for a structure and it seems
Dear Wien2k users
I'm using Wien2k_10.1.
I trying to re-calculate DOS for a structure and it seems that the
configure *.int button doesn't work, meaning that I can't have a command
line to choose the right DOS-cases (orbitals). In fact I got a message
configure_int needs input.
I tried to
Dear wien2k users
I'm doing DFT?calculations for phases from U-Fe-X (X is a p atom) systems.
Usually I do non-spin-polarisation and later spin-polarization (SP)
calculation. Usually I interested?in crystallography aspects (optimum volume
and atomic positions).
Since it is time consuming, I
] Volume optimizer for orthorhombic structre
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
2011/11/9 Viktor Zano zanov at bgu.ac.il:
Dear Wien2k users
I have to do a volume optimizer for orthorhombic structure,
without keeping
the ratio a/b/c constant, so this is 3D
Dear Wien2k users
I have to do a volume optimizer?for orthorhombic structure, without keeping the
ratio a/b/c constant, so this is 3D problem.
It is a large cell with heavy atoms,so each point takes more than 24 hours.
I can do it either manualy or automaticaly.
Does anyone have a good idea how
Dear WIEN2K users
I'm trying to make Density of states plot.
After I ?configure the input-file for TETRA (case.int), excut it, usually
editing that case.int file doesn't give me the states that I configure. I think
that this is a long time bug.
Does anyone know how to deal with it?
For
.'. Then you should have a correct
case.int.
Regards,
--
Eamon McDermott
M.Sc Student
Physics and Engineering Physics
University of Saskatchewan
eamon.mcdermott at usask.ca
Office: +1-306-966-6380
Scheduling: http://doodle.com/eamon.mcdermott
On 2011-10-09, at 3:49 PM, Viktor Zano wrote
.
2011/9/17 Viktor Zano zanov at bgu.ac.il:
I am running wien version 10.1 on a Intel machine (quad-?core) with
operating system ubunto 10.04 LTS (the Lucid lynx).
The purpose of my calculations is relaxation of the structure (mini
positions).
Since it didn't converge, I used Prof. Marks
, but hope this helps.
Good luck,
Gavin
On 9/18/2011 10:11 AM, Viktor Zano wrote:
I need somehow full answer:
Is ls .min* written in comand line?
What is the meaning of * after min?
Is this a way to show the hidden file or execute?
Which files to keep and which to delete
.min* -- the file is .min_hess not case.min_hess
Files with a . in front of them often are hidden, i.e. they do not
show up with a normal ls command.
2011/9/17 Viktor Zano zanov at bgu.ac.il:
I am running wien version 10.1 on a Intel machine (quad-?core) with
operating system ubunto 10.04
a percentage change of a
? Rutil_exp_abc___1.0.struct
?? 8.595181? 8.595181? 5.536080 90.00
? Rutil_exp_abc___2.0.struct
and so on
Am 16.09.2011 10:08, schrieb Viktor Zano:
Hello
- I am running wien version 10.1 on a Intel machine (quad-
core) with operating system ubunto 10.04 LTS
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