Dear Vincenzo, Thank you for the helpful reply. I did got the Ecut and kpoint converged, although I have no idea why Ecut got converged to such a low value as 12. I'll try to include the occupation smearing. Thank you. Best Regards, Vishal
On Thu, Mar 31, 2016 at 11:20 PM, Vincenzo Verdolino < vincenzo.verdol...@gmail.com> wrote: > Dear, > > You should try to set the cutoff parameter to higher energy. Not sure if > you specified the pseudopotential in your original email but i would set > the parameter initially arount 50 Ry. Moreover you should check convergency > on this number doing single point at different cutoff values and making > sure your energy converged. Once you get best compromize on this parameter > make sure your sampling on K-POINT is gonverged too. If you still > experience issues in wf convergency you may want to include > occupation=smearing (there are several method...try smearing=mv) and play > with degauss in order to broad the integration for metals > > Hope this helps > > Vincenzo > > Inviato da iPhone > > Il giorno 31 mar 2016, alle ore 19:36, Vishal Gupta < > vishal.gu...@iitrpr.ac.in> ha scritto: > > Dear Ari Paavo, > Thank you for your informative reply. Can you please tell me how to > broaden the occupation numbers ? > Sorry, I am a little new at this. > Thank you. > Best Regards, > Vishal > > On Thu, Mar 31, 2016 at 9:17 PM, Ari P Seitsonen <ari.p.seitso...@iki.fi> > wrote: > >> >> Dear Vishal Gupta, >> >> Your cut-off energy looks _very_ low, no matter which elements/pseudo >> potentials you do employ. Probably your system becomes metallic upon the >> relaxation, so I would include some kind of broadening of the occupation >> numbers, in addition possibly using the mixing mode 'local-TF', if you have >> vacuum in your system. >> >> Greetings, >> >> apsi >> >> >> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- >> Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/ >> Ecole Normale Supérieure (ENS), Département de Chimie, Paris >> Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 >> >> >> On Thu, 31 Mar 2016, Vishal Gupta wrote: >> >> Hi all,I've been running a vc_relax calculation on a 40 atom system. The >>> calculation works fine for some >>> >>> cycles. The total force had come down to 0.108. After some time. the >>> force started increasing and now the >>> iterations don't converge even in 400 steps. The input file is >>> / >>> &SYSTEM >>> ibrav = 0, >>> nat = 40, >>> ntyp = 1, >>> ecutwfc = 12 , >>> / >>> &ELECTRONS >>> mixing_beta = 0.3 , >>> diagonalization = 'david' , >>> electron_maxstep = 200 , >>> / >>> >>> [&Ions/] >>> / >>> &CELL >>> cell_dynamics= 'sd' , >>> cell_dofree='xy' , >>> / >>> >>> CELL_PARAMETERS angstrom >>> 22.265358047804796 0.000000000000000 0.000000000000000 >>> 0.000000000000000 11.131216979724510 0.000000000000000 >>> 0.000000000000000 0.000000000000000 10.000000000000000 >>> >>> P.S. Ive tried changing cell dynamics to 'damp-pr' , 'sd' and 'damp-w', >>> but the same problem persists. >>> Can anybody Please help me identifying the mistake ? >>> Thank You. >>> Best Regards, >>> Vishal Gupta >>> >>> B.Tech. 3rd year Mechanical >>> >>> Indian Institute of Technology Ropar >>> Rupnagar (140001), Punjab, India. >>> Email :- vishal.gu...@iitrpr.ac.in >>> RMML, IIT Ropar >>> >>> >>> >>> [487a748cedfb942f92401d52262f336d11784524388949.png] >>> >>> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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