Re: [Wien] query regarding opticplot

2015-09-21 Thread Dr. K. C. Bhamu
Thank you Gavin. I got it. I have some doubts for more details. First I will try and then inform you. Like colour change, linewidth (this may be useful in case of doss) Sincerely Bhamu On Mon, Sep 21, 2015 at 5:21 AM, Gavin Abo wrote: > Example in a bash ($) terminal: >

Re: [Wien] query regarding opticplot

2015-09-21 Thread Víctor Luaña Cabal
On Mon, Sep 21, 2015 at 03:48:29PM +0530, Dr. K. C. Bhamu wrote: > Thank you Prof Blaha > I usually do same as you suggested. I extract these files in excel and then > used to plot in another softwares. > I wanted through terminal just for new learning and really it also gives > good plots.

Re: [Wien] query regarding opticplot

2015-09-21 Thread Dr. K. C. Bhamu
Thank you Prof Blaha I usually do same as you suggested. I extract these files in excel and then used to plot in another softwares. I wanted through terminal just for new learning and really it also gives good plots. Sincerely *Bhamu* On Sun, Sep 20, 2015 at 9:33 PM, Peter Blaha

Re: [Wien] time difference among nodes

2015-09-21 Thread Luis Ogando
Dear Prof. Marks, Many thanks for your help. The administrators said that everything is 0K, the software is the problem (the easy answer) : no zombies, no other jobs in the node, ... !! Let me give you more information to see if you can imagine other possibilities: 1) Intel Xeon Six

Re: [Wien] time difference among nodes

2015-09-21 Thread Peter Blaha
a) Check your .machines file. DFoes it meet your expectations, or has this node too large load. b) Can you interactively login into these nodes while your job is running ? If yes, login on 2 nodes (in two windows) and runtop c) If nothing obvious is wrong so far, test the network by doing

[Wien] Need your help please

2015-09-21 Thread sikander Azam
Dear All What is no shape approximation? Regards SIkander ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] partial DOS

2015-09-21 Thread Seyyed Amir Abbas Emami
​dear uses I am trying to calculate DOS of compound with stoichiometric A 2 B 1-x C x by asist of supercell approach.The atom B, in first and end series have one position but in intermediate cases it split into two distinct positions.Now i want to calculate the partial DOS of d orbital of B

Re: [Wien] partial DOS

2015-09-21 Thread Gavin Abo
See the posts: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10872.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10873.html On 9/21/2015 11:35 AM, Seyyed Amir Abbas Emami wrote: ​ dear uses I am trying to calculate DOS of compound with

Re: [Wien] time difference among nodes

2015-09-21 Thread Luis Ogando
Dear Professor Blaha, Thank you ! My .machines file is 0K. I will ask the administrator to follow your other suggestions (users do not have privileges). All the best, Luis 2015-09-21 10:22 GMT-03:00 Peter Blaha : > a) Check your .machines

Re: [Wien] Need your help please

2015-09-21 Thread Fecher, Gerhard
The assumption that a apple is not a sphere Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut