[Wien] About optic code in WIEN2k_11.1 (Release 5/4/2011)

[Peter Blaha]

I cannot really verify this specific problem.

In any case I rerun optics with -C and found a small bug in rint13.f

The corrected version is attached to this mail.

Please check if this fixes your problem.

Am 09.06.2011 10:46, schrieb Dr. Sharat Chandra:
> Hi
>
> I have a report to make about the optic code included in WIEN2k_11.1 (Release 5/4/2011).
>
> I am using the WIEN2k on a Fedora 12 system with ifort (IFORT) 10.1 20080602.
>
> I am calculating the optical constants for Si diamond structure crystal. (lattice parameter 10.270700 atu, Si at (1/8,1/8,1/8). My Si.inop file is given below (just the default
> file from case.inop, where I have put the proper number of bands in line 2 for NBvalMAX):
>
> -----------------------------------------------
> 99999 1 number of k-points, first k-point
> -5.0 3.0 4 Emin, Emax for matrix elements, NBvalMAX
> 2 number of choices (columns in *outmat):
> 1 Re xx
> 3 Re zz
> OFF ON/OFF writes MME to unit 4
>
> Choices:
> 1......Re <x><x>
> 2......Re <y><y>
> 3......Re <z><z>
> 4......Re <x><y>
> 5......Re <x><z>
> 6......Re <y><z>
> 7......Im <x><y>
> 8......Im <x><z>
> 9......Im <y><z>
> -------------------------------------------------
>
> When I run the command: x optic, I get the following error:
>
> emin,emax,nbvalmax -5.00000000000000 3.00000000000000 4
> creating ust
> kmin,kmax -16 -16 -16 16 16 16
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image PC Routine Line Source
> optic 0000000000428975 planew_ 166 planew_tmp.f
> optic 000000000043AAA7 mom_mat_ 588 sph-UP_tmp.f
> optic 0000000000422227 MAIN__ 447 opmain.f
> optic 000000000040328E Unknown Unknown Unknown
> libc.so.6 00000030BE61EB1D Unknown Unknown Unknown
> optic 00000000004031A9 Unknown Unknown Unknown
> 8.090u 0.232s 0:08.33 99.8% 0+0k 0+5840io 0pf+0w
> error: command /usr/local/wien2k111/optic optic.def failed
> --------------------------------------------------------------
>
> This input file runs properly with the optic package included in WIEN2k_09.2 (Release 29/9/2009).
>
> I am not able to understand where is the error coming from as the codes in both the versions are quite different.
>
> Regards
>
> Sharat Chandra
> _______________________________________________
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> Wien at zeus.theochem.tuwien.ac.at
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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