[Wien] About in1new option

[Peter Blaha]

Interchanging the expansion energies for APW and the LOs does not matter 
(much). If the :ENE-difference is small between both calculations, it
indicates that it is not crucial how you choose them. Of course you should 
use "consistent" E-parameters for a series of calculations when comparing 
energies.

PS: Once again: the in1new option might NOT serve you well in all cases
and you may need to check the selected energies, choose different parameters
(case.in2),.... 

Regards

> Dear wien users,
> 
>        I have a problem about in1new option.
> This is the initial gaas.in1c file:
> WFFIL        (WFPRI, SUPWF)
>   7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>   0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>  2   -1.10      0.010 CONT 1 <-----this is APW
>  2    0.30      0.000 CONT 1 <-----this is LO
>  0    0.30      0.000 CONT 1
>  1    0.30      0.000 CONT 1
>   0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>  2   -2.67      0.010 CONT 1 <-----this is APW
>  2    0.30      0.000 CONT 1 <-----this is LO
>  0   -0.83      0.010 CONT 1 <-----this is APW
>  0    0.30      0.000 CONT 1 <-----this is LO
>  1    0.30      0.000 CONT 1
> K-VECTORS FROM UNIT:4   -7.0       1.5      emin/emax window 
> 
> But when we use in1new option in run_lapw, the gaas.in1c is:
> WFFIL        (WFPRI, SUPWF)
>   7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>  .01462   6   0      global e-param with N other choices, napw
>  0   -0.109     0.000 CONT 1 <-----this is APW
>  0   -0.535     0.000 CONT 1 <-----this is LO
>  1    0.121     0.000 CONT 1 <------this is APW
>  1   -0.515     0.000 CONT 1 <------this is LO
>  2    0.122     0.000 CONT 1 <-----this is APW, compare with the initial LO
>  2   -0.777     0.000 CONT 1 <-----this is LO, compare with the initial APW
>  .01462   5   0      global e-param with N other choices, napw
>  0   -0.045     0.000 CONT 1 <-----this is APW,but the main part of this band is at -0.513
>  0   -0.513     0.000 CONT 1 <-----this is LO
>  1    0.101     0.000 CONT 1
>  2    0.055     0.000 CONT 1 <-----this is APW, the main part of this band is at -2.279 
>  2   -2.279     0.000 CONT 1 <-----this is LO
> K-VECTORS FROM UNIT:4   -7.0       1.5      emin/emax window
> 
> Comparing with this:
> WFFIL        (WFPRI, SUPWF)
>   7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>  .01462   6   0      global e-param with N other choices, napw
>  0   -0.535     0.000 CONT 1
>  0   -0.109     0.000 CONT 1
>  1   -0.515     0.000 CONT 1
>  1    0.121     0.000 CONT 1
>  2   -0.777     0.000 CONT 1
>  2    0.122     0.000 CONT 1
>  .01462   5   0      global e-param with N other choices, napw
>  0   -0.513     0.000 CONT 1
>  0   -0.045     0.000 CONT 1
>  1    0.101     0.000 CONT 1
>  2   -2.279     0.000 CONT 1
>  2    0.055     0.000 CONT 1
> K-VECTORS FROM UNIT:4   -7.0       1.5      emin/emax window
> 
> Does the APW and LO can changed each other?
>  I also find the difference are very small for these two setting of in1c file.
> 
> Best Wish to You!
> 
> Yonghua
> 
> 
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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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