[Wien] (no subject)

Peter Blaha pblaha at theochem.tuwien.ac.at
Fri May 13 22:08:40 CEST 2016


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
>
>
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