[Wien] (no subject)

Pl.email us how to get the wave functions values that are used to calculate Tc by McMillan's formula -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130301/1fb4ac43/attachment.htm

[Wien] cubic tetragonal elastic-reg

Dear Professor, please clarify the following; (1) *Cubic elast calulation-reg* We are getting different c11,c12,c44 values with respect to different wien versions viz wien 9.2 wien10.1 and wien13.1 (for same input parameters for the compound Rh3V) How to go with it? kindly give me your ideas where

[Wien] Fwd: 3D Fermi surface -reg

-- Forwarded message -- From: Murugan Sundareswari sundare65w...@gmail.com Date: Sat, Jul 19, 2014 at 1:48 PM Subject: 3D Fermi surface -reg To: quanyu...@gmail.com Cc: physjx...@gmail.com Hi We are working with wien2k 13.1 and xcrysden version1.4.1. We have seen the mails from

[Wien] regarding elastic constants -cubic

Dear Professor Blaha, Please Clarify the following Doubts 1. we are working with Rh3V a(expt).= 7.17391 a.u. a(cal.) = 7.1902 a.u. by Birch-Murunaghan EOS. while proceeding with elast calculations for the above mentioned compd at ambient condition, we are getting the Bulk modulus value as

Re: [Wien] Issue with wien2k + xcrysden

. Or you could also manually create and edit by hand the XCRYSDEN_TOPDIR and PATH variables, if you prefer to do it that way (without using xcConfigure.sh). On 2/6/2015 10:12 AM, Murugan Sundareswari wrote: Dear All. Initially, we ran Wien2k without xcrysden. We later wanted to include

Re: [Wien] Boltztrap -so running indefinitely

be stuck. On 2/6/2015 10:18 AM, Murugan Sundareswari wrote: Dear All, We were working on BoltzTrap. We were able to get the output file in less than 2-3 mins. However, when I run BotzTrap -so, we do not get errors but it seems to be running indefinitely. What did we observe. 1. Output trans

[Wien] Issue with wien2k + xcrysden

Dear All. Initially, we ran Wien2k without xcrysden. We later wanted to include xcrysden with w2web. After installing xcrysden, we do not get the view structure option. What did we do? 1 Installed xcrysden - xcrysden works pretty well as stand alone. 2 Tried killing w2web and restarting w2web -

[Wien] Boltztrap -so running indefinitely

Dear All, We were working on BoltzTrap. We were able to get the output file in less than 2-3 mins. However, when I run BotzTrap -so, we do not get errors but it seems to be running indefinitely. What did we observe. 1. Output trans file is created. There are values in the file 2. Even after an

Re: [Wien] Boltztrap -so running indefinitely

probably have to adjust compiler settings or try a different compiler to get it to work. Kind Regards, Gavin On 2/6/2015 11:27 PM, Murugan Sundareswari wrote: Dear Gavin Sorry that while copy pasting the command I missed p -so, which I manually typed, hence it shows in lower case. I sent

[Wien] Need help - Installation steps for BoltzTraP

Dear Wien2k users, We are using Wien2k 13.1 version through W2Web feature. We have been using Wien without much issues. Now we wanted to implement BoltzTraP code (VER V1.2.5) for studying the thermo electric properties. We have installed BLAS and LAPAK in our Suse based system. When we try

Re: [Wien] Need help - Installation steps for BoltzTraP

with ifort or from complied from a source package like OpenBLAS. On 1/21/2015 10:14 PM, Murugan Sundareswari wrote: Dear Wien2k users, We are using Wien2k 13.1 version through W2Web feature. We have been using Wien without much issues. Now we wanted to implement BoltzTraP code (VER V1.2.5

[Wien] temparature calculation

Dear wien 2k users, i have been working on thermoelectric material DyPdBi. experimentalist have reported that the compound is anti ferromagnetic and resistivity shows two different regime ,metallic at low temperature and semiconductor at high temperature. they have reported energy gap at 300K.

Re: [Wien] Boltztrap for spin polarized materials

know. On 3/8/2015 7:06 AM, Murugan Sundareswari wrote: Dear All, We have been working on transport properties for some materials. We were able to run boltztrap for normal materials. However when we run scf with spin polarized calculation, Boltztrap does not work and gives an error ERROR

[Wien] Boltztrap for spin polarized materials

Dear All, We have been working on transport properties for some materials. We were able to run boltztrap for normal materials. However when we run scf with spin polarized calculation, Boltztrap does not work and gives an error ERROR IN OPENING FILE (look in output) We are not sure if Boltztrap

[Wien] AFM Calculations

Dear Wien2k Users, I have been trying my hand at AFM Calculations. We were able to run spin polarized calculations and when we landed at the AFM calculation, we got the following output: case.struct_supergroup present The super and subgroups are KLASSENGLEICH You must specify a translation

[Wien] AFM calculation-reg.

Dear All, I would like to know whether the foll.steps for AFM calculation for strongly correlated system is okay... 1. Initially we have made the structure file with Dy which is AFM and strongly correlated. 2. For this we have chosen PBE + U...volume optimization is done. New optimised lattice

[Wien] Position of Atoms in AFM calculation.

Dear wien 2k users I am working on the compound DyPdBi. this compound is anti ferromagnetic upto 3.5K(experimental report). crystal structure is MgAgAs (216) .Dy (0,0,0), Pd (0.75,0.75,0.75) and Bi(0.25,0.25,0.25) I performed PBEsol calculation for above mentioned positions without considering

Re: [Wien] Position of Atoms in AFM calculation.

01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [ wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Murugan Sundareswari [sundare65w...@gmail.com] Gesendet: Donnerstag, 30. April 2015 15:42 An: A Mailing list for WIEN2k users Betreff

[Wien] Elast for magnetic material

Dear All, i have a basic doubt in running the elast code for a magnetic material. When we calculate the TE for a given material in non magnetic and magnetic state (spin polarised), we find the minimum TE only for magnetic state. Now if i want to calculate the elast and check for stability

Re: [Wien] Elast for magnetic material

Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [ wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Murugan Sundareswari [sundare65w...@gmail.com] Gesendet: Dienstag, 18. August 2015 09:18 An: A Mailing list

[Wien] elast for magnetic material + curie temp

We are working on predicted full Heusler compounds and for some of them...we are able to predict them as spintronic. so far we have not calculated the curie temp..and also since it is predicted compound we are not able to find the experimental data so far. Is it possible to calculate curie

[Wien] Stress-Strain curve

Dear All, Greetings from India. We are working on mechanical properties and ductility behavior of some refractory materials... How to plot stress-strain curve for a cubic intermetallic? Thanks and Regards, M.Sundareswari ___ Wien mailing list

Re: [Wien] Stress-Strain curve

Thank you for sharing that information On 29-May-2016 3:47 pm, "Víctor Luaña" <vic...@fluor.quimica.uniovi.es> wrote: > On Sun, May 29, 2016 at 05:47:27AM +0530, Murugan Sundareswari wrote: > > Dear All, > > Greetings from India. > > We are working on mechani

[Wien] Problem in SCF cycle (QTL B Error) with optimized parameters - CU4Mn2Te4 Rhombohedra compound-reg

Dear WIEN2K community, Currently we are working in experimentally reported ( ref. Quansheng et al inorg. Chem. Doi.10.1021/acs.inorg chem.8b00301) rhombohedra compound namely Cu4Mn2Te4 (space group 160) with spin (FM and AFM) and non-spin calculation. We have completed the entire optimization

[Wien] Super cell reg-LiMn2O4

Dear Professor At present we are working on LiMn2O4 spinel Fd-3m. Is it possible to run LiMn1.99Nd0.01O4 if so guide us in finding the order of super cell. Thanks Sundare ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at