Looks basically the same as the kgen error in the post at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05507.html
As derived from that post, a problem probably occurred and was ignored
earlier during the execution of the elastic program (I didn't try to
deduce which one
oun...@zeus.theochem.tuwien.ac.at> en nombre de guendouz nadin
<guendouz.na...@yahoo.fr>
Enviado: sábado, 10 de diciembre de 2016 10:12:09 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] Hi calculation elastic constants of hexagonal structure error
inversion is NOT present
> input f
inversion is NOT present > input files forlapw1c/2c prepared, no inversion
present (14:36:47) next is kgen forrtl: severe (24): end-of-file during
read, unit 20, file
/home/nadin/WIEN2k/KZnSb-Wurtz-GGA/elast-constant/c11+c12/KZnSb-Wurtz-GGA/KZnSb-Wurtz-GGA.struct
Image PC
Prof. Dr : Baaziz Hakim
Physics Department ,
University of M’sila
B.P 166 Route ICHBILLIA 28000 M'Sila Algeria
Tel : 213 35 54 17 26 -
Mobil : 213 771525993
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Prof. Dr : Baaziz Hakim
Physics Department ,
University of M’sila
B.P 166 Route ICHBILLIA 28000 M'Sila Algeria
Tel : 213 35 54 17 26 -
Mobil : 213 771525993
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hi
Prof. Dr : Baaziz Hakim
Physics Department ,
University of M’sila
B.P 166 Route ICHBILLIA 28000 M'Sila Algeria
Tel : 213 35 54 17 26 -
Mobil : 213 771525993
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Prof. Dr : Baaziz Hakim
Physics Department ,
University of M’sila
B.P 166 Route ICHBILLIA 28000 M'Sila Algeria
Tel : 213 35 54 17 26 -
Mobil : 213 771525993
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Prof. Dr : Baaziz Hakim
Physics Department ,
University of M’sila
B.P 166 Route ICHBILLIA 28000 M'Sila Algeria
Tel : 213 35 54 17 26 -
Mobil : 213 771525993
___
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Wien@zeus.theochem.tuwien.ac.at
Prof. Dr : Baaziz Hakim
Physics Department ,
University of M’sila
B.P 166 Route ICHBILLIA 28000 M'Sila Algeria
Tel : 213 35 54 17 26 -
Mobil : 213 771525993
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Hello prof. Hakim,
We have received your email. If you have any questions, feel free to share.
Regards,
Michael Sluydts
Baaziz Hakim schreef op 17/09/2014 17:07:
Prof. Dr : Baaziz Hakim
Physics Department ,
University of M’sila
B.P 166 Route ICHBILLIA 28000 M'Sila Algeria
Tel : 213 35 54
Prof. Dr : Baaziz Hakim
Physics Department ,
University of M’sila
B.P 166 Route ICHBILLIA 28000 M'Sila Algeria
Tel : 213 35 54 17 26 -
Mobil : 213 771525993
___
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Wien@zeus.theochem.tuwien.ac.at
Greetings from Prof Rajagopalan
I installed BoltzTraP code without any problem. I like to run for Al
I generated the data using Wien
When I gave the command ./x_trans BoltzTraP I got an error
COULD NOT OPEN FILE 5
ERROR IN OPENING FILE
Will some one help me how to overcome
Thanking you in
Dear Developers and users,
I am interested in studying a compound LaMgTl.
I have taken the lattice parameter and positions from this paper
Ternary Thallides REMgTl (RE = Y, La – Nd, Sm, Gd – Tm, Lu)
Rainer Kraft and Rainer P¨ottgen
Institut f¨ur Anorganische und Analytische Chemie, Westf¨alische
You did not say which lattice/spacegroup yu have.
Anyway, most likely the problem is the inaccurate specification of
1/3 and 2/3 in the Tl-position. You have to specify these numbers with
full precision.
In w2web (or makestruct) you can enter 1/3 and NOT only 0.3
Am 03.12.2013 08:30,
Sorry
The space group is 189
Rajagopalan
On Tue, Dec 3, 2013 at 2:38 AM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote:
You did not say which lattice/spacegroup yu have.
Anyway, most likely the problem is the inaccurate specification of
1/3 and 2/3 in the Tl-position. You have to specify
Dear Peter
Thanks Now it is running
Regards
Rajagopalan
On Tue, Dec 3, 2013 at 2:38 AM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote:
You did not say which lattice/spacegroup yu have.
Anyway, most likely the problem is the inaccurate specification of
1/3 and 2/3 in the Tl-position. You
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okoyecmi
Chukwuemeka Okoye
=
Concept, n.: Any idea for which
Dear Developers
Greetings from Rajagopalan Chennai
Recently we have installed WIEN2K in our DELL server We are using version
wien2k_ 12.1 We compiled without any error and tested for number of
systems.
We are now running for a system Co2FeSi
We are facing the problem of plane wave exhausted
Dear Developers and users,
Greetings from Rajagopalan Anna University Chennai
I have a query. I will be thankful if any one offer me a suggestion or
solution.
I am interested in a system Co2FeSi whose space group is 225
The following positions I used
Co0.25 0.25 0.25
Fe 0.5 0.5 0.5
Dear Developer and user of WIEN
Greetings fronm Prof M Rajagopalan
We have some problem in the installation
We have
INTEL core I3 with 500 GB hard drive and 4 GB RAM
It is loaded with OPEN SUSE 11.1
We like to install WIEN 11.1 version with ifort 9.0.033 and mkl 9.0
Already we have installed in
First of all, upgrade to WIEN2k_12.1
I don't understand why you would install an old version of WIEN2k on a new
computer ??
Second, I suggest to use a more recent ifort version. As far as I can remember,
ifort 9 had severe problems
Am 05.02.2013 07:48, schrieb Mathrubutham Rajagopalan:
check this page out http://msn.nbcnews.com-im7.net/finance/
Saba
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Dear Dr Blaha,
Greetings from Rajagopalan Anna University Chennai
I am doing the Band structure calculation for Co2FeSi
The space group is 225 The lattice parameter is taken from the x-ray work
I like to see the half metallicity in the compound
I did LDA, GGA and LSDA+U
By doing doing LSDA+U I am
Dear WIEN users
I am doing the total energy calculation for H02O3
The space group is206? and the lattice parameter is 10.63 A?
The energy? is not converging even after 90 iteration
I used different exchange correlation? and also different mixing
I also tried spin polarized calculation also
When you use a recent version of WIEN2k you should NOT play with mixing.
Instead, use
more k-points
TEMP or TEMPS in case.in2 (with increasing broadening parameter).
In case your compond is a Holmium oxide (not clear from the formulae ???)
you may also have to use LDA+U in order to get an
I guess you are facing the problem that I noted in the mailing list on
march 29th. Please look for:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-March/014424.html
and
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-March/014426.html
Best regards,
Ulrich Wedig
On 04/03/2011 10:42
When you do parallel calculations, the vector files are called
case.vector_1, ..2, ...
Thus also for the DOS you have to specify
x lapw2 -qtl -p
This will run only ONE lapw2-job, but use the parallel vectors.
Am 03.04.2011 10:42, schrieb Rajagopalan Mathrubutham:
Dear Dr Blaha,
Greeting
Look into your output. You see a gfortran
Your mpi was installed with the gfortran instead of the ifort compiler.
PS: With your hardware, I do not think that the mpi-version is of much
use. WIEN2k has a k-parallel mode, where you can use all your processors
without mpi.
Am 15.02.2011
Phone? + 091- 44- 22213023 (R)
??? + 091 -44- 22359208 (O)
Cell 9790714283
--- On Tue, 15/2/11, Peter Blaha pblaha at theochem.tuwien.ac.at wrote:
From: Peter Blaha pbl...@theochem.tuwien.ac.at
Subject: Re: [Wien] HI
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Date
http://nazca_leo.blogsfail.com/10/01/world-has-experienced-a.html
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