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

[Sharat Chandra]

Hi

I tried running optic with the updated rint13.f attached with your mail. 
But the problem still exists for the Si diamond case. I tested the optic 
with a fictitious Si BCC structure, that comes out as metallic after 
SCF. In this calculation the optic works without any problems. I have 
used the default case.inop file with both the structures.

Si BCC structure------------------------------------
  emin,emax,nbvalmax  -5.00000000000000        
3.00000000000000             9999
  creating ust
  kmin,kmax          -8          -8          -8           8           8
            8
  OPTIC END
0.317u 0.063s 0:00.38 97.3%     0+0k 0+1080io 0pf+0w
---------------------------------------------------------------------------------------------------------------

I have attached the two struct files with this mail for your perusal.

Regards
Sharat Chandra

-------- Original Message from 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
>   _______________________________________________
>   Wien mailing list
>   Wien at zeus.theochem.tuwien.ac.at
>   http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                        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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