[Wien] Error during initialization

2016-03-19 Thread GM RAI
Dear all, Could you please help to resolve the following error during initialization. n stop error n error: command /home/casp/Wien2k/nn nn.def failed 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w /home/casp/Wien2k/nn: /lib64/libc.so.6: version `GLIBC_2.14' not found (required by

[Wien] Problem of electron leakage from core in Sb2Te3

2016-03-19 Thread Krisna Swaroop Sharma
Dear Professor Blaha Trust you are fine. We are trying electronic structure of Sb2Te3 by using WEIN2K13. We used a=4.264, b=4.264 , c=30.458 A. Space group 166_R-3m and atomic positions for Sb to be (0,0,0.398); Te1 (0,0,0) and for Te2 (0,0,0.787). While working on 'view structure' with

Re: [Wien] Question regarding wien2wannier for wannier.spn file

2016-03-19 Thread Elias Assmann
On 03/17/2016 02:54 PM, Santu Baidya wrote: > There is module kpath to plot the energy bands coloured by the > expectation value of the spin along [001]: > > " Error: Problem opening input file wannier.spn Error on node 0: > examine the output/error files for details" > > Can anyone please help

[Wien] guidance in Wien2K installation in Ubuntu 14.04

2016-03-19 Thread GM RAI
Dear all I have a problem in installing WIEN2K package . I installed Ubuntu 14.04, but I am facing problem while installation of WIEN2K in my laptop. what I did tar -xvf WIEN2K_14.2.tar I obtained all the files, after this command gunzip *.gz in terminal there appear question Y or n, I reply y

Re: [Wien] (no subject)

2016-03-19 Thread delamora
Interesting question for me My answer is that when you have small orbitals that do not overlap, like 4f, mixed with larger orbitals, then they do not contribute to the conductivity. So optical gap is smaller than electronic gap You can check wikipedia; https://en.wikipedia.org/wiki/Band_gap

[Wien] ICAMM2016 conference in Rennes, France

2016-03-19 Thread Peter Blaha
Dear Colleagues The fourth edition of the International Conference on Advanced Materials Modelling (ICAMM) will be held in France, at the “Institut des Sciences Chimiques de Rennes" (ISCR) from Monday, September 5th to Wednesday, September 7th, 2016. For our Sunday activity we are pleased to

Re: [Wien] Problem of electron leakage from core in Sb2Te3

2016-03-19 Thread Laurence Marks
Standard answer. Without the Sb2Te3.struct file it is hard to guess. Probably a user error, e.g. using Angstroms instead of atomic units in the file leading to RMTs which are too small. On Sat, Mar 19, 2016 at 7:23 AM Krisna Swaroop Sharma < sharma.krishnaswar...@gmail.com> wrote: > Dear

Re: [Wien] Problem of electron leakage from core in Sb2Te3

2016-03-19 Thread delamora
Did you put the positions in hexagonal coordinates? below you see the struct file with rhombohedral coordinates that does not give a problem In hexagonal coordinates it gives a structure with atoms too close and probably you put bohrs then the atoms were far too close Title R