[Wien] supercell

2012-02-27 Thread علاء عبد الحميد
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[Wien] Wien2k_11 ORB execution

2012-02-27 Thread Cesar
Yes i have it. The most strange is that lapw1 includes the orb flag, as usual in orb calculation, but the orb program is apparently not running. I remark the word apparently because the the scf Ends without any error. N.B. I ve done orb calculations in other systems and orb program runs

[Wien] Wien2k_11 ORB execution

2012-02-27 Thread Peter Blaha
There is nothing to recompile if there is no error ! Bad compilation results in an error, but not in running a scf cycle without the orb program. In runsp script one can read, that when -orb is specified, it max jump over the orb step when either case.inorb is not present, or

[Wien] error cycle 2

2012-02-27 Thread Antônio Vanbderlei dos Santos
Dear users I am with the following error. Can anyone help me. Calculating fecufe in /home/vandao/WIEN2k/vandao/fecufe on Fisica-Host-Wien2K with PID 1606 using WIEN2k_10.1 (Release 7/6/2010) in /WIENROOT start (Fri Feb 24 15:55:08 BRST 2012) with lapw0 (40/99 to go) cycle 1

[Wien] DOS map for TiC

2012-02-27 Thread Zhou Bing
Dear all, I can only produce DOS maps (ps format) for each single orbital such as d-orbital for Ti, s- and p- orbital for C, however, what I need is a single DOS map which contains all of the relavent orbitals with different colors, i.e., like Fig.3-9 and Fig.3-10 in UG. Could you please let

[Wien] DOS map for TiC

2012-02-27 Thread Rocquefelte
You have two different solutions: 1/ use the w2web interface and select TOTAL DOS 2/ edit the case.int file. You will have a file as: Title -0.50 0.002 1.500 0.003 EMIN, DE, EMAX, Gauss-broadening(de) 1 NUMBER OF DOS-CASES specified below 01 total

[Wien] DOS map for TiC

2012-02-27 Thread Rocquefelte
Just one more detail when you use atom=0, you have not only all the atoms in the cell but also the interstitial region. It really gives you the TOTAL DOS. In addition, if you want to see only the interstitial region in a compound having N atoms you should use atom=N+1. P.S.: It seems that I do

[Wien] error cycle 2

2012-02-27 Thread Rocquefelte
With so few information we cannot help you. However, did you look at p.185 of the userguide? It could help you to solve your problem (error in the input files, structure file ...). regards Xavier On 02/27/2012 03:37 PM, Ant?nio Vanbderlei dos Santos wrote: Dear users I am with the