[Wien] BLYP functional

[Saeid Jalali]

Laurence, I am not sure if the following functional with the potential  option of 23 is what you have already called BLYP+GGA. Can you give us  more information about the pure BLYP and its applications?
  
! potential option 23: BLYP GGA (PBE potential)
  !
        IF(igrad.EQ.23) THEN
        GDGGu=GXU*GGXU+GYU*GGYU+GZU*GGZU
        GDGGd=GXD*GGXD+GYD*GGYD+GZD*GGZD
        T=SQRT((GXU+GXD)**2+(GYU+GYD)**2+(GZU+GZD)**2)
        call pbe1(fu,gmagu,gdggu,g2u,fd,gmagd,gdggd,g2d, &
                   t,gdggt,1,1, &
               exupls,exdnls,vxupls,vxdnls,eclsd,vcupls,vcdnls, &
               exuppw,exdnpw,vxuppw,vxdnpw,ecpw,vcuppw,vcdnpw, &
               exuppb,exdnpb,vxuppb,vxdnpb,ecpbe,vcuppb,vcdnpb)
        vxu=2.d0*(vxuppb+vcuppb)
        vxd=2.d0*(vxdnpb+vcdnpb)
  !
        call excblyp(fu,fd,gmagu, gmagd, t, exb88,eclyp)
        exu=2.D0*(exb88+eclyp)
        exd=2.D0*(exb88+eclyp)
        RETURN
        ENDIF
  
"L. D. Marks" <L-marks at northwestern.edu> wrote:  Does anyone have a Wien2k compatible version of the BLYP functional? The 
current code has the BLYP energies + PBE potential. It would save me a bit 
of time if someone has a working version, otherwise I can probably adapt 
code from the DFT repository or PWscf.

-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu
-----------------------------------------------

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Sincerely yours,
S. Jalali.
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys.      :+98-0311-793 2435
Office             :+98-0311-793 2430
Fax No.            :+98-0311-793 2409
E-mail             :s_jalali_a at yahoo.com
www                :http://www.ui.ac.ir
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