[Wien] who has experiences in running wien2k with B3PW91?

[Peter Blaha]

You MUST not put HYBR into case.in0. Only specify the GGA (18) you want
to use. Later on runeece will automatically produce a correct in0eece
file for you.

> 5. Edit case.in0 and case.ineece
> Now the modified case.in0:
> - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
> TOT   18    (5...CA-LDA, 13...PBE-GGA, 38...WC-GGA)
> NR2V  HYBR    IFFT      (R2V)
>   27  30  60    2.00    min IFFT-parameters, enhancement factor
> - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
> The case.ineece:
> - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
> -9.0  2       emin natom
> 1 1 2         iatom nlorb lorb
> 2 1 2         iatom nlorb lorb
> HYBR          HYBR / EECE mode
> 0.2           amount of exact exchange
> - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
> 6. After command "runsp_lapw -eece -cc 0.001", error occurs:
> - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
>   LAPW0 END
> SELECT - Error
> - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
> I found in file "uplapw1.error", the error message:
> - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
>   'SELECT' - no energy limits found for L= 0
>  'SELECT' - E-bottom -200.00000   E-top -200.00000
> - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
> 7. Then I looked at case.in1c, it read:
> - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
> WFFIL        (WFPRI, SUPWF)
>   7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>   0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  0    0.30      0.000 CONT 1
>  0   -4.35      0.005 STOP 1
>  1   -2.58      0.010 CONT 1
>  1    0.30      0.000 CONT 1
>  2    0.30      0.010 CONT 1
>   0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  0    0.30      0.000 CONT 1
>  0   -4.22      0.005 STOP 1
>  1   -2.46      0.010 CONT 1
>  1    0.30      0.000 CONT 1
>  2    0.30      0.010 CONT 1
>   0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  0   -1.46      0.010 CONT 1
>  0    0.30      0.000 CONT 1
>  1    0.30      0.000 CONT 1
>   0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  0   -1.46      0.010 CONT 1
>  0    0.30      0.000 CONT 1
>  1    0.30      0.000 CONT 1
>   0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  0   -1.22      0.010 CONT 1
>  0    0.30      0.000 CONT 1
>  1    0.30      0.000 CONT 1
>   0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  0   -1.22      0.010 CONT 1
>  0    0.30      0.000 CONT 1
>  1    0.30      0.000 CONT 1
> K-VECTORS FROM UNIT:4   -9.0       2.0      emin/emax window
> - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
> I change all the "STOP" to "CONT"
> 8. Then I run the command again "runsp_lapw -eece -cc 0.001".
> Another error occurs:
> - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
>   LAPW0 END
>  LAPW1 END
>  LAPW1 END
> forrtl: severe (64): input conversion error, unit 1005, file
> ./B3PW91.helpup035
> Image              PC                Routine            Line        Source
> lapw2c             0000000000767E63  Unknown               Unknown  Unknown
> lapw2c             000000000076622A  Unknown               Unknown  Unknown
> lapw2c             000000000073B2C8  Unknown               Unknown  Unknown
> lapw2c             00000000007101B3  Unknown               Unknown  Unknown
> lapw2c             000000000070FE1C  Unknown               Unknown  Unknown
> lapw2c             0000000000723730  Unknown               Unknown  Unknown
> lapw2c             000000000044A028  Unknown               Unknown  Unknown
> lapw2c             000000000043C4F6  Unknown               Unknown  Unknown
> lapw2c             0000000000444198  Unknown               Unknown  Unknown
> lapw2c             0000000000400316  Unknown               Unknown  Unknown
> lapw2c             000000000076C55C  Unknown               Unknown  Unknown
> lapw2c             0000000000400229  Unknown               Unknown  Unknown
> - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
> 
> Could you please figure out what's wrong with the steps I did?
> 
> Best Regards
> 
> Y.Z.
> 
> 
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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/
--------------------------------------------------------------------------