[Wien] metal supercell band folding dielectric function

2013-03-29 Thread MingWenmei
Dear all, I am calculating the interband dielectric function of Au with low concentration of Cd dopant (say 1/32 atom concentration). Very strikingly in low energy (< 1eV) range, there appears a high peak (~a few hundred). However for FCC pure gold, the interband dielectric function is very smal

Re: [Wien] AIX PBE(?) error

2013-03-29 Thread Peter Blaha
Seems to be a problem in lapw0 and the interstital XC-potential. Could be due to the FFT-routines (but LDA works ??), otherwise it seems that the gradients are not calculated properly. Are you using -DFFTW2 or 3 or the default fftpack routines ? Probably one has to put some printing-debug state

Re: [Wien] AIX PBE(?) error

2013-03-29 Thread Oliver Albertini
The case.vsp file looks similar for both (similar magnitudes). The PBE case.output0 file has a lot of NaN: SELECTED FOURIERCOEFF. OF V-XC 0 0 0 NaNQ0.0E+00NaNQ0.0E+00 0 0 1 NaNQ NaNQNaNQ NaNQ 0 0 2

Re: [Wien] AIX PBE(?) error

2013-03-29 Thread Peter Blaha
If LDA works, but PBE does not, the problem must be in lapw0. Compare case.output0 (and case.vsp) after twox lapw0 runs, one with LDA, the other with PBE. The files must be "similar", but I expect some severe differences, since you seem to get no eigenvalues in case.output1 (again compare th

[Wien] AIX error in lapw2

2013-03-29 Thread Oliver Albertini
Hello Wien2k users, After running some successful cases for NiO, I tried to run the Userguide example of TiC. I set it up according to the guide. # run_lapw hup: Command not found. STOP LAPW0 END STOP LAPW1 END "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base input found t

Re: [Wien] trsym:cannot find class

2013-03-29 Thread Gavin Abo
Is the spacegroup for your structure nonsymmorphic? If so, refer to the link: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-March/004823.html On 3/29/2013 5:54 AM, Mouna Mesbahi wrote: Hello ; I have a calculation with mbj potential of II-- (VI)2 dichalcogenides all steps ends well

[Wien] AIX PBE(?) error

2013-03-29 Thread Oliver Albertini
Hello, After running some successful cases for NiO, I tried to run the Userguide example of TiC. I set it up according to the guide. # run_lapw hup: Command not found. STOP LAPW0 END STOP LAPW1 END "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base input found the invalid di

[Wien] (no subject)

2013-03-29 Thread Mouna Mesbahi
Hello ; I have a calculation with mbj potential of II– (VI)2 dichalcogenides all steps ends well  but in the band struct x irrep i have this error  : trsym:cannot find class 0.4u 0.1s 0:00.58 98.2% 0+0k 0+664io 0pf+0w   So how to result this error please Cordially mouna mesbahi ___

Re: [Wien] (no subject)

2013-03-29 Thread Peter Blaha
It seems you have "activated" runsp_lapw in the optimize.job script, which is ok. But I do not understand why you have2 dstart calls and not 3 ??? And you have to find more info (error files ?) about the problem. Make sure, your steps between different volumes are not too large. Am 28

[Wien] magnetization direction

2013-03-29 Thread Peter Blaha
For something like this you need do do non-collinear magnetism calculations (Wienncm). In collinear magnetism the direction of spin is not determined (without Spin-orbit) or has a fixed direction (with SO). Betreff: how to plot spin direction Von: محمد ارشد فرحان Datum: 29.03.2013 03:50 An: