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 >
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