Re: [Wien] WIEN help

Thanks sir, Now it is working Kind regards Rishi On Mon, Apr 15, 2013 at 8:28 PM, Lyudmila Dobysheva lyuk...@mail.ru wrote: 15.04.2013 06:17, Rishi Singh wrote: I worked on given sample TiC. everything was like TiC earlier calculations as provided in userguide of wien2k. But Now I am

[Wien] wien problem

Dear WEIN users, When I am doing the calculations for known compounds using w2web first time for particular case of a session then i dont select complex calculations option from session management. But when i again open it then it is automatically selected due to which my previous calculations

Re: [Wien] wien problem

On Sun, May 5, 2013 at 6:15 PM, Gavin Abo gs...@crimson.ua.edu wrote: What Wien2k version are your using? When you open the session, did you click Change session information, uncheck complex calculation (no inversion), then click save changes? On 5/5/2013 6:25 AM, Rishi Singh wrote: Dear

[Wien] wien help

Dear sir, (wien users and developers) good morning to all I have installed wien2k_12.1 again due to some hardware problem in my laptop. Now it is sony vio core i5 intel 500GB HD and 4GB RAM. Everything is ok and no any error is found in siteconfig_lapw. now am doing calculations for TiC and

[Wien] error in copmilation ElaStic_1.0

Dear Wien2k users and developers I am interested in evaluation of second and third oorder elastic constants. I have tried to compile ElaStic 1.0 package using the directions in README in ElaStic directory. I have completed the following things 1. /home/dir1/dir2/ElaStic 2..$ tar xfvp

[Wien] Fwd: error in copmilation ElaStic_1.0

Dear Wien2k users and developers I am interested in evaluation of second and third oorder elastic constants. I am using Sony Vio Corei5, RAM 4GB and HD 500GB with OS UBUNTU I have tried to compile ElaStic 1.0 package using the directions in README in ElaStic directory. I have completed the

Re: [Wien] Fwd: error in copmilation ElaStic_1.0

it is installed (sudo apt-get install python-numpy). On 7/14/2013 1:27 AM, Rishi Singh wrote: Dear Wien2k users and developers I am interested in evaluation of second and third oorder elastic constants. I am using Sony Vio Corei5, RAM 4GB and HD 500GB with OS UBUNTU I have tried

Re: [Wien] Is FEDORA is preferable to UBUNTU for Wien2k code ? or Which one is more suitable ?

Dear Zaid I think Ubuntu is more easy for wien2k On Wed, Jul 17, 2013 at 7:06 PM, Zaid rahesk...@gmail.com wrote: Dear and respected members I have a question regarding OS selection. Is FEDORA is preferable to UBUNTU for Wien2k code ? Are latest versions 18 and 19 of Fedora suitable

[Wien] Error in Lapw1

Dear wien users I am doing spin polarized electronic calculations of GdCd compound. After structure generation when i am running SCF cycle then i got the following error Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' - E-bottom

Re: [Wien] t2g -eg plot

Yes, you can plot...See User guide.. On 3/26/15, Vijeta Singh vijetasing...@gmail.com wrote: Dear WIEN2k users I am using WIEN2k 13.1 version. I have a small doubt regarding plotting the DOS. Is it possible to plot t2g and eg states in different color? I am using grace for plotting

[Wien] question regarding magetic moment

Dear wien users I am unable to know that what is accuracy of magnetic moment calculated by wien2k package. Is it true that its accuracy is not up to .0001 Please help me regarding this. I will be highly obliged. Thanks in advance. kind regard Dr R P Singh

[Wien] Help regarding calculatiosn with ElaStic_1.0

Dear Wien2k users and developers, Greetings from me. I am workind with ElaStic_1.0 for calcualtios of second order elastic constants and others. 1. I installed ElaStic_1.0 sucessfully 2. I am doing calculations for TiC and I followed the following procedure. a. I made a directory TiC in ElaStic

Re: [Wien] Help regarding calculatiosn with ElaStic_1.0

Thanks a lot prof. Blaha. Now it is working well. kind regard On Tue, May 31, 2016 at 3:02 PM, Peter Blaha wrote: > > > > f. Now i ran >> >> $ElaSticROOT/ElaStic_submit_WIEN2k.sh >> >> and calculations worked properly with this command no any erroe. >> >> But

[Wien] need help

Dear wien users I am interested to calculate the transport properties using BoltzTrap via wien2k. I installed Bolztrap successfully. When we run it in a folder we need some values (given below) for a file named case.intrans which is necessary. Plz help me by telling that from which files we Can

Re: [Wien] need help

> and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: wien-boun...@zeus.theochem.tuwien.ac.at > [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Rishi Singh > [rishising...@gmail.com] > Gesendet

[Wien] Need Help

Dear Wien and boltztrap users Good morning. I am working with boltztrap. I have installed it successfully. I have a folder named LaMgTl. I have the following files in LaMgTl folder: boltztrap (an executable file), x_trans, case.struct,case.energy and case.intrans with auitable values. Case

Re: [Wien] need help

t; India > Mob. No. +91-9975238952 > > On Mon, Apr 25, 2016 at 11:49 PM, Rishi Singh <rishising...@gmail.com> > wrote: > >> Dear wien users >> >> I am interested to calculate the transport properties using BoltzTrap >> via wien2k. >> I installe

[Wien] Help

Dear Wien2k and Boltztrap users and Developers Greetings from me. Plz help me. I am working with Boltztrap using Wien2k. I used following steps 1. SCF calculations have been converged with wien2k 2. I copied case.struct and case.energy fro wien2k working directory of compound and pest into GdFe2

Re: [Wien] Help

try > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > ____ > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at <javascript:;>] im > Auftrag von Rishi Singh

[Wien] Help

Dear Wien2k and Boltztrap users and Developers Greetings from me. Plz help me. I am working with Boltztrap using Wien2k. I used following steps 1. SCF calculations have been converged with wien2k 2. I copied case.struct and case.energy fro wien2k working directory of compound and pest into GdFe2