Re: [Wien] The Wien2wannier

2013-06-24 Thread Elias Assmann
On 06/21/2013 10:59 PM, mourad boujnah wrote: - wannier90.x: wannier90.x computes kmesh... wannier90.x -pp cr (14:40:58) wannier90.x: Commande introuvable. So do you have Wannier90 installed and in your $PATH? ___ Wien mailing list

[Wien] Role of sgroup program

2013-06-24 Thread saurabh samant
Dear Peter Blaha WIEN2k users, I am using WIEN2k 12.1 version. During initialization through w2web while viewing outputsgroup we can accept either the case.struct file generated by sgroup (which changes the position coordinates of the atoms in the primitive cell) or keep our original file.

Re: [Wien] Role of sgroup program

2013-06-24 Thread Michael Sluydts
Hello Saurabh, Sgroup will try to find the smallest primitive cell by maximizing the symmetry. This gives you the same structure. Since this lowers the amount of inequivalent positions it does reduce the freedom (so if you want to give one of them a slight nudge and break the symmetry you

Re: [Wien] Role of sgroup program

2013-06-24 Thread Peter Blaha
Some spacegroup have 2 different settings (the origin of the cell is shifted to another position). Wien2k requires a setting WITH inversion symmetry at the origing and sgroup will do this for you in case of a spinel-structure. Other structures do not have this problem with settings and it is

[Wien] new version

2013-06-24 Thread MAHDI SALMANI HIRMAND
Dear Prof. Blaha, You obtained in this week we can get new version of Wien2k with new utility for making struct file in Terminal. please let me know when I can download new version? Yours mahdisa ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] The Wien2wannier

2013-06-24 Thread mourad boujnah
yes I included the path in bashrc by running the command source .bashrc 2013/6/24 Elias Assmann elias.assm...@gmail.com On 06/21/2013 10:59 PM, mourad boujnah wrote: - wannier90.x: wannier90.x computes kmesh... wannier90.x -pp cr (14:40:58) wannier90.x: Commande introuvable. So

[Wien] Fwd: need help on plotting band structure

2013-06-24 Thread venkatesh chandragiri
Dear Gavin, thanks for your prompt reply, To make sure whether 3rd column is indicating the size/fatness of the bands, i create the case.insp with two different input configurations in line number # 11. (keeping all are same except line # 11) As specified in the case.insp file line number # 11,

Re: [Wien] need help on plotting band structure

2013-06-24 Thread venkatesh chandragiri
Dear Gavin, thanks for your prompt reply, To make sure whether 3rd column is indicating the size/fatness of the bands, i create the case.insp with two different input configurations in line number # 11. (keeping all are same except line # 11) As specified in the case.insp file line number # 11,