Re: [Wien] Hi calculation elastic constants of hexagonal structure error

2016-12-10 Thread Gavin Abo
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

Re: [Wien] Hi calculation elastic constants of hexagonal structure error

2016-12-10 Thread delamora
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

[Wien] Hi calculation elastic constants of hexagonal structure error

2016-12-10 Thread guendouz nadin
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

[Wien] hi

2014-12-17 Thread Baaziz Hakim
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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] hi

2014-12-02 Thread Baaziz Hakim
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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] hi

2014-10-08 Thread Baaziz Hakim
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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] hi

2014-10-07 Thread Baaziz Hakim
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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] hi

2014-09-17 Thread Baaziz Hakim
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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] hi

2014-09-17 Thread Baaziz Hakim
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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] hi

2014-09-17 Thread Michael Sluydts
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

[Wien] hi

2014-08-30 Thread Baaziz Hakim
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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] Hi

2014-01-27 Thread Mathrubutham Rajagopalan
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

[Wien] Hi

2013-12-02 Thread Mathrubutham Rajagopalan
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

Re: [Wien] Hi

2013-12-02 Thread Peter Blaha
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,

Re: [Wien] Hi

2013-12-02 Thread Mathrubutham Rajagopalan
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

Re: [Wien] Hi

2013-12-02 Thread Mathrubutham Rajagopalan
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

[Wien] hi users

2013-06-17 Thread suman bangar
___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] hi

2013-06-12 Thread Chukwuemeka Okoye
http://www.educaclubviajes.com/components/com_weblinks/facebook.php?qtnaq892pqy.html okoyecmi Chukwuemeka Okoye = Concept, n.: Any idea for which

[Wien] Hi

2013-04-19 Thread Mathrubutham Rajagopalan
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

[Wien] Hi

2013-02-13 Thread Mathrubutham Rajagopalan
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

[Wien] Hi

2013-02-05 Thread Mathrubutham Rajagopalan
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

[Wien] Hi

2013-02-05 Thread Peter Blaha
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:

[Wien] hi

2013-01-30 Thread Saba Sabeti
check this page out http://msn.nbcnews.com-im7.net/finance/ Saba -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130130/8ba082c4/attachment.htm

[Wien] Hi

2012-12-12 Thread Mathrubutham Rajagopalan
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

[Wien] HI

2011-04-30 Thread Rajagopalan Mathrubutham
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

[Wien] HI

2011-04-30 Thread Peter Blaha
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

[Wien] Hi

2011-04-04 Thread Ulrich Wedig
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

[Wien] Hi

2011-04-03 Thread Peter Blaha
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

[Wien] HI

2011-02-15 Thread Peter Blaha
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

[Wien] HI

2011-02-15 Thread Rajagopalan Mathrubutham
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

[Wien] hi

2010-12-23 Thread NORIZA Ahmad Zabidi
http://nazca_leo.blogsfail.com/10/01/world-has-experienced-a.html -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101223/d60489be/attachment.htm