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?<br> <br>! potential option 23: BLYP GGA (PBE potential)<br> !<br> IF(igrad.EQ.23) THEN<br> GDGGu=GXU*GGXU+GYU*GGYU+GZU*GGZU<br> GDGGd=GXD*GGXD+GYD*GGYD+GZD*GGZD<br> T=SQRT((GXU+GXD)**2+(GYU+GYD)**2+(GZU+GZD)**2)<br> call pbe1(fu,gmagu,gdggu,g2u,fd,gmagd,gdggd,g2d, &<br> t,gdggt,1,1, &<br> exupls,exdnls,vxupls,vxdnls,eclsd,vcupls,vcdnls, &<br>
exuppw,exdnpw,vxuppw,vxdnpw,ecpw,vcuppw,vcdnpw, &<br> exuppb,exdnpb,vxuppb,vxdnpb,ecpbe,vcuppb,vcdnpb)<br> vxu=2.d0*(vxuppb+vcuppb)<br> vxd=2.d0*(vxdnpb+vcdnpb)<br> !<br> call excblyp(fu,fd,gmagu, gmagd, t, exb88,eclyp)<br> exu=2.D0*(exb88+eclyp)<br> exd=2.D0*(exb88+eclyp)<br> RETURN<br> ENDIF<br> <br><b><i>"L. D. Marks" <L-marks@northwestern.edu></i></b> wrote:<blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> Does anyone have a Wien2k compatible version of the BLYP functional? The <br>current code has the BLYP energies + PBE potential. It would save me a bit <br>of time if someone has a working version,
otherwise I can probably adapt <br>code from the DFT repository or PWscf.<br><br>-----------------------------------------------<br>Laurence Marks<br>Department of Materials Science and Engineering<br>MSE Rm 2036 Cook Hall<br>2220 N Campus Drive<br>Northwestern University<br>Evanston, IL 60208, USA<br>Tel: (847) 491-3996 Fax: (847) 491-7820<br>email: L-marks at northwestern dot edu<br>http://www.numis.northwestern.edu<br>-----------------------------------------------<br><br>_______________________________________________<br>Wien mailing list<br>Wien@zeus.theochem.tuwien.ac.at<br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></blockquote><br><BR><BR>Sincerely yours,<br>S. Jalali.<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>Saeid Jalali Asadabadi,<br>Department of Physics, Faculty of Science,<br>University of Isfahan (UI), Hezar Gerib Avenue,<br>81744 Isfahan, Iran.<br>Phones:<br>Dep. of Phys. :+98-0311-793 2435<br>Office
:+98-0311-793 2430<br>Fax No. :+98-0311-793 2409<br>E-mail :s_jalali_a@yahoo.com<br>www :http://www.ui.ac.ir<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<p> 
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