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

Hamid Abbaszadeh Peivasti abbaszadeh at physics.sharif.edu
Wed Feb 13 20:12:29 CET 2008


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   0    2.00    min 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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