Can you please remove my name (my email address= n...@uaeu.ac.ae) from your mailing List. Please do. I would appreciate that very much. Thanks!
********************************** Dr. Nacir Tit Professor of Computational Physics Physics Department UAE University Al-Ain United Arab Emirates Tel: +971 3 7136 326 Fax: +971 3 7671 291 Email: n...@uaeu.ac.ae ********************************** ________________________________________ From: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] on behalf of Peter Blaha [pbl...@theochem.tuwien.ac.at] Sent: Friday, October 18, 2013 3:36 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] lapw0 hang with mbj calculation for slab For mBJ it is ALWAYS a good idea to use a larger IFFTfactor (complete cycle). For a surface, case.in0_grr should not be present. However, you need a file case.grr (normally prepared when case.in0_grr is present). This file (or the corresponding avrg [(grad rho)/rho] value) should be taken from a corresponding bulk calculation. On 10/18/2013 12:37 PM, alpa dashora wrote: > Dear Prof. Blaha, > > Thanks for reply. I am unable to understand the reply. In only one > iteration FFT factor should be 4 or for complete mbj cycle it should be > same or again changed to 2. > > Should I remove case.in0_grr file? > > Please clear it. > With regards, > > > > On Fri, Oct 18, 2013 at 11:30 AM, Peter Blaha > <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> wrote: > > Switch to PBE for one iteration. > Increase IFFTfactor from 2 to 4 in case.in0 (and, most likely, > reduce RKMAX) > > Am 18.10.2013 05:55, schrieb alpa dashora: > > Dear Prof. Blaha and Wien2k users, > > I am trying to run mbj calculation for MoS2 10 layer slab. After > few cycles lapw0 hanged. I have seen the earlier posts discussed > on the same topics. I have used the > vxclm2.f file as provided by Prof. Blaha and removed > case.in0_grr file. I have also increased the Rmt*Kmax up to 9 > but still I am not able to solve my problem. > > Please suggest any other solution for this error or any other > method to calculate the correct band gap. > > Thanks in advance. > > With kind regards, > > -- > Alpa Dashora > > > _________________________________________________ > Wien mailing list > w...@zeus.theochem.tuwien.ac.__at > <mailto:Wien@zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html > > <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> > > > -- > ------------------------------__----------- > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 > Fax: +43-1-5880115698 > email: pbl...@theochem.tuwien.ac.at > <mailto:pbl...@theochem.tuwien.ac.at> > ------------------------------__----------- > _________________________________________________ > Wien mailing list > w...@zeus.theochem.tuwien.ac.__at > <mailto:Wien@zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html > <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> > > > > > -- > Alpa Dashora > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ -------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html