Dear Dr. Blaha;<br><br>In the UG, section 7, lapw0 (page 81), in format of case.in0, line 3 is "IPRINT, H-mod, FFTopt, LUSE".<br>When I try to use HYBR mod, there is <b><i>error</i></b> in <b>lapw0.</b><br><br>############ case.in0 ###################################<br>
TOT 18 (5...CA-LDA, 13...PBE-GGA, 11...WC-GGA)<br>R2V HYBR IFFT 8 (R2V)<br> 0 0 0 2.00 min IFFT-parameters, enhancement factor<br>#########################################################<br><br>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?<br clear="all">
<br>-- <br>H. Abbaszadeh<br>Magnetic Research Laboratory (MRL)<br>Sharif University of Technology (SUT)<br>Tehran, IRAN<br>Mobile: +98(914)4132419<br>e-mail: <a href="mailto:abbaszadeh@physics.sharif.edu">abbaszadeh@physics.sharif.edu</a>