Thank you Ashkan and A P Seitsonen. it works with high Ecutwfc and very low mixing parameter.
Best regards, Naren *Dr. Narendra Nath Ghosh* *Research Associate* *University of Gour Banga* *Department of Chemistry* *Malda-732102* *India* *Phone: +919126667601* On Fri, May 5, 2017 at 1:14 PM, Ari P Seitsonen <[email protected]> wrote: > > Dear Naren, > > In addition to the (much) too low cut-off energy you wrote that you > tried several parametres, but it is difficult to us to guess for what you > tried: Clearly now there is no spin polarisation, the mixing parametre is > probably much too large, the 'degauss' too small (personally I prefer the > Fermi-Dirac broadening), is the system ferromagnetic, why 'nosym = > .true.'...? Please try a systematic approach, starting from most "physical" > values for the parametres and then try to switch to something simpler, > trying to understand for what goes wrong. > > Greetings, > > apsi > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*= > -=*=-=*=-=*=-=*=- > Ari Paavo Seitsonen / [email protected] / 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 Fri, 5 May 2017, Narendranath Ghosh wrote: > > Dear all! >> >> I am currently trying to optimize a Fe-111 surface.But I find very slow >> convergence even after 229 >> iteration it didn't get converged.I have changed some parameters >> like smearing , degauss >> ,nspin, K_POINTS but nothing happened. >> Input >> &CONTROL >> calculation='relax', >> outdir='/share_home/hpc/BONS_QE/Fe-111/OUTPUT', >> prefix='Fe-111', >> pseudo_dir='/share_home/hpc/BONS_QE/pseudo', >> verbosity='low', >> nstep=500, >> / >> >> &SYSTEM >> ibrav=0, >> celldm(1)=22.9819600668d0, >> nat=81, >> ntyp=1, >> ecutwfc=30.0d0, >> input_dft='PBE', >> nosym = .true., >> occupations='smearing', >> smearing='mv', >> degauss=0.005000d0, >> starting_magnetization(1)=0.5 >> >> >> / >> >> &ELECTRONS >> mixing_mode='local-TF', >> mixing_beta=0.700d0, >> electron_maxstep=500, >> / >> >> &IONS >> / >> >> ATOMIC_SPECIES >> Fe 55.845000d0 Fe.pbe-mt_fhi.UPF >> >> ATOMIC_POSITIONS {alat} >> Fe 0.166666360 0.096224929 1.432718760 >> Fe 0.499999991 0.096224958 1.432718812 >> Fe 0.833333491 0.096224719 1.432718553 >> .................................................................... >> >> K_POINTS {automatic} >> 3 3 1 0 0 0 >> CELL_PARAMETERS {alat} >> 1.000000000000d0 0.000000000000d0 0.000000000000d0 >> -0.500000000000d0 0.866025403784d0 0.000000000000d0 >> 0.000000000000d0 0.000000000000d0 3.339792528637d0 >> >> >> ... >> >> >> Any comment to help me getting started is very much appreciated! >> >> >> >> Best regards, >> >> Naren >> >> >> >> >> >> Dr. Narendra Nath Ghosh >> Research Associate >> University of Gour Banga >> Department of Chemistry >> Malda-732102 >> India >> Phone: +919126667601 >> > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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