<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear Prof. Blaha,<br><br>Thanks for your reply of my previous mail.<br><br>Using runsp command MBJ calculation is done successfully for spin-polarized case.<br><br>Now I have tried for MBJ calculation for a perovskite system with Fm3m (cubic) structure with spin-polarized as well as spin-orbit coupling.<br><br>I have done the following steps:<br>1) simple spin-polarized GGA calculation<br>2) next the MBJ calculation successfully<br>3) after that include the spin-orbit coupling and on-site Coulomb potential (orbital potential) <br>4) then run another scf cycle without changing any files of MBJ calculation (except indm, indmc, inorb files)<br><br>At that moment it shows error in lapw0.<br><br>The error is "can not find case.grr file which is required for MBJ calculations".<br><br>Without MBJ calculation same system has run successfully with spin-orbit coupling
and orb potential.<br><br>Please help me to resolve this problem.<br><br><br>With kind regards<br>T. P. Sinha<br><br>From: Prof. T. P. Sinha<br>
Department of Physics<br>
Bose Institute<br>
93/1, Acharya Prafulla Chandra Road<br>
Kolkata - 700009, India<br>
Cell No. 09830159422<br><br>--- On <b>Mon, 5/11/12, tripurari sinha <i><sinha_tp@yahoo.com></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: tripurari sinha <sinha_tp@yahoo.com><br>Subject: Re: [Wien] MBJ- for spin-polarized case<br>To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at><br>Date: Monday, 5 November, 2012, 2:09 PM<br><br><div id="yiv1237051912"><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font-family: inherit; font-style: inherit; font-variant: inherit; font-weight: inherit; font-size: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch: inherit; -x-system-font: none;" valign="top">thanks for your quick reply<br><br>From: Dr. T. P. Sinha<br>Department of Physics<br>Bose Institute<br>93/1, Acharya Prafulla Chandra Road<br>Kolkata - 700009, India<br>Cell No. 09830159422<br><br>--- On
<b>Mon, 5/11/12, Peter Blaha <i><pblaha@theochem.tuwien.ac.at></i></b> wrote:<br>
<blockquote style="border-left: 2px solid rgb(16, 16, 255); padding-left: 5px; margin-left: 5px;"><br>From: Peter Blaha <pblaha@theochem.tuwien.ac.at><br>Subject: Re: [Wien] MBJ- for spin-polarized case<br>To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at><br>Date: Monday, 5 November, 2012, 2:00 PM<br><br>
<div class="yiv1237051912plainMail">use runsp<br><br>Am 05.11.2012 09:17, schrieb tripurari sinha:<br>> Dear Prof. Cottnier<br>> I have done the MBJ calculation for a simple perovskite system without spin-polarization successfully. But when I tried for the spin-polarized case for the same system it shows an<br>> error after running the following line:<br>> run_lapw -NI -i 1<br>> The error is<br>> Error in LAPW1<br>> "INILPW' - can't open unit :18<br>> 'INILPW' - filename : case.vsp<br>> 'INILPW"- status:old form: formatted<br>> 'LAPW1' -INILPW aborted unsuccessfully.<br>> Is this possible to do the MBJ calculation for a spin-polarized case.<br>> Please help me to resolve this problem.<br>> With kind regards<br>> T. P. Sinha<br>><br>><br>> From: Dr. T. P. Sinha<br>> Department of Physics<br>> Bose Institute<br>> 93/1, Acharya Prafulla Chandra
Road<br>>
Kolkata - 700009, India<br>> Cell No. 09830159422<br>><br>><br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a rel="nofollow" target="_blank" href="http://in.mc1106.mail.yahoo.com/mc/compose?to=Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> <a rel="nofollow" target="_blank" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>><br><br>-- <br><br> P.Blaha<br>--------------------------------------------------------------------------<br>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>Email: <a rel="nofollow" target="_blank"
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