Dear Dr. Chakrabarti, All right. So, another idea: could it be that you restarted your m-BJ calculation using the converged GGA or GGA+U density? I ran into these kinds of troubles several times. I found it preferable to start from scratch...
Hope this help, Pascal On 12/12/2011 08:45, shamik chakrabarti wrote: > Dear Dr. Pascal, > > As we were getting Ghost band error due to large > charge fluctuation during initial cycle *we have reduced the mixing > parameter from 0.2 to 0.15 & hence thereafter we have not received > ghost band error yet.* > > As long as variation of RMT is concerned the variation is only from > 1.7 to 2.01 in the structure. > > So far there is no energy equivalence between a local orbital and > overall energy parameter which can induce ghost band error. > > Also we have achieved convergence of -0.000034 with plain GGA and only > with MBJ potential we are getting the convergence problem and again > plain GGA and also GGA+U have not given the proper electronic structure. > > As far as the structure is concerned we are very much sure about its > structural parameters as they are giving the same XRD as experiment > when the positional coordinates and lattice parameters of the 56 atom > cell were put into a software powdcell. > > looking forwards to your comments. > > with regards, > On Mon, Dec 12, 2011 at 12:26 PM, pascal boulet > <pascal.boulet at univ-provence.fr > <mailto:pascal.boulet at univ-provence.fr>> wrote: > > Hello, > > It is strange that you have such a bad convergence on the energy > and the > charge after that many cycles. > My feeling is that something is wrong in the input. > > Have a look at the user manual. From page 205 on, there is an > explanation of the meaning of ghost bands. You have to experiment on > your chemical system to get rid of them. > > Pascal > > > On 12/12/2011 05:21, shamik chakrabarti wrote: > > Dear wien2k users, > > > > Any response of my previous mail will be very > > helpful for us. Eagerly waiting for your comments. > > > > with regards, > > > > ---------- Forwarded message ---------- > > From: *shamik chakrabarti* <shamikphy at gmail.com > <mailto:shamikphy at gmail.com> > > <mailto:shamikphy at gmail.com <mailto:shamikphy at gmail.com>>> > > Date: Sun, Dec 11, 2011 at 5:42 PM > > Subject: not getting convergence with MBJ potential > > To: A Mailing list for WIEN2k users > <wien at zeus.theochem.tuwien.ac.at > <mailto:wien at zeus.theochem.tuwien.ac.at> > > <mailto:wien at zeus.theochem.tuwien.ac.at > <mailto:wien at zeus.theochem.tuwien.ac.at>>> > > > > > > Dear wien2k users, > > > > I am trying to simulate electronic > structure of > > a charge transfer insulator. Our system consists of a unit cell > having > > 56 atoms and we are using 14 k-points. As GGA+U method was failed to > > reproduce the proper band gap (in fact much less than the > > experimentally obtained one) we have opted for MBJ potential. > > *Initially the mixing parameter was set to 0.2 and we got Ghost band > > error after few iterations. Hence we reduce the mixing parameter to > > 0.15.* Until now still it has shown no error except some extra > message > > in case.dayfile. I am giving those messages below. So far e.c. & c.c > > were achieved up to 2.239... & 5.4599 respectively and already 36 > > iterations are over. My questions are: > > > > (1) Is it ok to set up a mixing parameter of 0.15 that is with > it, is > > it possible to reach convergence? > > > > (2) As plain GGA takes around 80 iterations to converge, is it that > > MBJ potential will take much higher than that as we know it is > always > > hard to get convergence with this method? > > > > (3) what are the meanings of the given messages below: > > > > lapw2 -c -up -vresp (17:12:13) > lapw1 -c -dn (16:19:33) > > 10848.369u 98.026s 52:39.78 346.4%0+0k 0+1099920io 0pf+0w > > > lapw1 -c -up (15:26:49) 10864.462u 99.082s 52:44.39 > 346.4%0+0k > > 0+1100232io 0pf+0w > > 460.324u 151.313s 6:52.62 148.2%0+0k 0+732368io 0pf+0w > > -5.956509016536202E-002 > > 3.325214690385789E-002 -9.166205529297161E-002 tauwrong= > > int:rho,tauw,grho,g2rho 2.146196813781874E-002 > 1.287982148952303E-002 > > -4.564940741427861E-002 > > 3.061850458947012E-002 -5.357427363703868E-002 tauwrong= > > int:rho,tauw,grho,g2rho 1.778719641126464E-002 > > 1.317651193616000E-002 *what is tauwrong?* > > -4.561631481999567E-002 > > 3.051935798833875E-002 -5.372842413400847E-002 tauwrong= > > int:rho,tauw,grho,g2rho 1.783702549056333E-002 > 1.305474408433668E-002 > > -2.872847342414767E-002 > > 2.625149916992486E-002 -2.271097056901070E-002 tauwrong= > > int:rho,tauw,grho,g2rho 1.456340274765583E-002 > 1.183001700580401E-002 > > -2.843529510619935E-002 > > 2.607602777746414E-002 -2.279192386903682E-002 tauwrong= > > int:rho,tauw,grho,g2rho 1.462794826548238E-002 > 1.162089194449066E-002 > > -1.211083415464120E-002 > > .......................................... > > .......................................... > > > lapw0 (15:19:56) sphere:rho,tauw,grho,g2rho 7.46875999972237 > > 180.956718336004 > > > lapw0 -grr (15:15:10) 315.375u 93.253s 4:45.73 143.0%0+0k > > 0+................ > > > > > > Any response in this regard will be very helpful for us. Thanks in > > advance. > > > > with regards, > > -- > > Shamik Chakrabarti > > Senior Research Fellow > > Dept. of Physics & Meteorology > > Material Processing & Solid State Ionics Lab > > IIT Kharagpur > > Kharagpur 721302 > > INDIA > > > > > > > > -- > > Shamik Chakrabarti > > Senior Research Fellow > > Dept. of Physics & Meteorology > > Material Processing & Solid State Ionics Lab > > IIT Kharagpur > > Kharagpur 721302 > > INDIA > > > > > > _______________________________________________ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > <mailto:Wien at zeus.theochem.tuwien.ac.at> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- > Dr. pascal Boulet, computational chemist > University of Aix-Marseille I > Laboratoire Chimie Provence, UMR 6264 > Group of Theoretical Chemistry > Avenue Normandie-Niemen > 13397 Marseille Cedex 20 > France > ********** > Tel. (+33) (0)413.55.18.10 > Fax. (+33) (0)413.55.18.50 > ********** > http://www.lc-provence.fr > https://sites.google.com/a/univ-provence.fr/pb-comput-chem > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > * Fran?ais - d?tect? > * Anglais > * Fran?ais > > * Anglais > * Fran?ais > > <javascript:void(0);> > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > <mailto:Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > -- > Shamik Chakrabarti > Senior Research Fellow > Dept. of Physics & Meteorology > Material Processing & Solid State Ionics Lab > IIT Kharagpur > Kharagpur 721302 > INDIA > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr. pascal Boulet, computational chemist University of Aix-Marseille I Laboratoire Chimie Provence, UMR 6264 Group of Theoretical Chemistry Avenue Normandie-Niemen 13397 Marseille Cedex 20 France ********** Tel. (+33) (0)413.55.18.10 Fax. (+33) (0)413.55.18.50 ********** http://www.lc-provence.fr https://sites.google.com/a/univ-provence.fr/pb-comput-chem %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%