[Wien] Error in case.in0 (H-mode)

[Peter Blaha]

The only modification to case.in0 should be in the first line setting 
"18" instead of 13.
The rest of the instructuions is for case.ineece, where you should 
specify HYBR and 0.2.

Please note: we found some possible bugs in the Hybrid code (mainly for 
"cubic-symmetry" or when the number of LMs (case.in2) is different for 
the different atoms). It will be fixed with the next release.

Hamid Abbaszadeh Peivasti schrieb:
> Dear Dr. Blaha;
> 
> In the UG, section 7, lapw0 (page 81), in format of case.in0, line 3 is 
> "IPRINT, H-mod, FFTopt, LUSE".
> When I try to use HYBR mod, there is */error/* in *lapw0.*
> 
>  case.in0###
> TOT   18(5...CA-LDA, 13...PBE-GGA, 11...WC-GGA)
> R2V HYBR IFFT 8  (R2V)
>0   0   02.00min IFFT-parameters, enhancement factor
> #
> 
> According to UG, section 4.5.7, for B3PW91 it is needed to use 
> functional 18 in case.in0, and mode = HYBR and fraction = 0.2 in 
> case.ineece. What is my mistake for using B3PW91?
> 
> -- 
> H. Abbaszadeh
> Magnetic Research Laboratory (MRL)
> Sharif University of Technology (SUT)
> Tehran, IRAN
> Mobile: +98(914)4132419
> e-mail: abbaszadeh at physics.sharif.edu 
> 
> 
> 
> 
> 
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[Wien] Error in case.in0 (H-mode)

[Hamid Abbaszadeh Peivasti]

Dear Dr. Blaha;

In the UG, section 7, lapw0 (page 81), in format of case.in0, line 3 is
"IPRINT, H-mod, FFTopt, LUSE".
When I try to use HYBR mod, there is *error* in *lapw0.*

 case.in0###
TOT   18(5...CA-LDA, 13...PBE-GGA, 11...WC-GGA)
R2V HYBR IFFT 8  (R2V)
   0   0   02.00min IFFT-parameters, enhancement factor
#

According to UG, section 4.5.7, for B3PW91 it is needed to use functional 18
in case.in0, and mode = HYBR and fraction = 0.2 in case.ineece. What is my
mistake for using B3PW91?

-- 
H. Abbaszadeh
Magnetic Research Laboratory (MRL)
Sharif University of Technology (SUT)
Tehran, IRAN
Mobile: +98(914)4132419
e-mail: abbaszadeh at physics.sharif.edu
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