[Wien] (no subject)

[Peter Blaha]

Checkout your case.in2c file. It must contain TOT or FOR, but it looks 
you just have FER


Am 13.05.2016 um 18:53 schrieb saurabh samant:
> Dear WIEN2k users
>
> I have done a GGA+U+SO calculation. After its convergence, calculated
> dos followed by bandstructure successfully. Sir, after that I again
> tried to calculate dos after bandstructure. For that I have done *x
> kgen* followed by *runsp_lapw -orb -so -p -NI* but I got the following
> error:
>
>
> [saurabh at saurabh cdcr2s4ggau]$ runsp_lapw -orb -so -p -NI
>  LAPW0 END
>  ORB   END
>  ORB   END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
> LAPWSO END
> LAPWSO END
> LAPWSO END
> LAPW2 - FERMI; weighs written
> LAPW2 - FERMI; weighs written
> LAPWDM END
> LAPWDM END
> LAPWDM END
> forrtl: No such file or directory
> forrtl: severe (29): file not found, unit 21, file
> /home/saurabh/WIEN2k/cdcr2s4ggau/cdcr2s4ggau.scf2up_1
> Image              PC                Routine            Line
> Source
> sumpara            00000000004999AE  Unknown               Unknown  Unknown
> sumpara            0000000000498446  Unknown               Unknown  Unknown
> sumpara            0000000000455872  Unknown               Unknown  Unknown
> sumpara            000000000041961C  Unknown               Unknown  Unknown
> sumpara            0000000000418B3C  Unknown               Unknown  Unknown
> sumpara            0000000000425978  Unknown               Unknown  Unknown
> sumpara            0000000000412F19  scfsum_                   126  scfsum.f
> sumpara            000000000041058E  MAIN__                    219
> sumpara.f
> sumpara            000000000040314C  Unknown               Unknown  Unknown
> libc.so.6          000000333A42169D  Unknown               Unknown  Unknown
> sumpara            0000000000403049  Unknown               Unknown  Unknown
>  CORE  END
>  CORE  END
>  MIXER END
> in cycle 2    ETEST: 192.7057347450000000   CTEST: 5.5420564
>  LAPW0 END
>  ORB   END
>  ORB   END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
> LAPWSO END
> LAPWSO END
> LAPWSO END
> LAPW2 - FERMI; weighs written
> LAPW2 - FERMI; weighs written
> LAPWDM END
> LAPWDM END
> LAPWDM END
> forrtl: No such file or directory
> forrtl: severe (29): file not found, unit 21, file
> /home/saurabh/WIEN2k/cdcr2s4ggau/cdcr2s4ggau.scf2up_1
> Image              PC                Routine            Line
> Source
> sumpara            00000000004999AE  Unknown               Unknown  Unknown
> sumpara            0000000000498446  Unknown               Unknown  Unknown
> sumpara            0000000000455872  Unknown               Unknown  Unknown
> sumpara            000000000041961C  Unknown               Unknown  Unknown
> sumpara            0000000000418B3C  Unknown               Unknown  Unknown
> sumpara            0000000000425978  Unknown               Unknown  Unknown
> sumpara            0000000000412F19  scfsum_                   126  scfsum.f
> sumpara            000000000041058E  MAIN__                    219
> sumpara.f
> sumpara            000000000040314C  Unknown               Unknown  Unknown
> libc.so.6          000000333A42169D  Unknown               Unknown  Unknown
> sumpara            0000000000403049  Unknown               Unknown  Unknown
>  CORE  END
>  CORE  END
>  MIXER END
> in cycle 3    ETEST: 96.3578663300000000   CTEST: 5.5429002
>  LAPW0 END
>                                                         .
>                                                         .
>
> Plz guide for the detail steps for the stated purpose.
>
> With Regards
> Saurabh Samanta
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html