Providing the structure built is correct, then your energy cutoff set is too low.
I would suggest, go for something like ecutwfc = 80; ecutrho = 4*ecutwfc Geoffrey From: pw_forum-bounces at pwscf.org [mailto:[email protected]] On Behalf Of Pallavi Bothra Sent: 2014?6?27? ?? 06:09 To: pw_forum at pwscf.org Subject: [Pw_forum] convergence problem Dear all, I am trying to do a scf calculation considering spin-orbit interaction. Here is the input file: &CONTROL calculation = 'scf', restart_mode='from_scratch', prefix='BiTe', pseudo_dir = './', outdir='./tempc', nstep = 500 / &system ibrav= 0, nat= 40, ntyp= 2, celldm(1) = 1.890359168, ecutwfc = 30.0, ecutrho= 300.0, occupations='smearing', degauss = 0.01 , smearing = 'cold' , starting_magnetization(1) = 0.5 starting_magnetization(2) = 0.5 noncolin = .true. lspinorb = .true. / &ELECTRONS electron_maxstep = 500 , conv_thr = 1.0d-10 mixing_beta = 0.1 , mixing_mode = 'local-TF', mixing_ndim = 10 , / &IONS upscale = 100 , / CELL_PARAMETERS 8.7900000 0.00000000 0.00000000 -4.3950000 7.6123633 0.00000000 0.00000000 0.00000000 36.64000000 ATOMIC_SPECIES Te 127.6 Te.rel-pbe-dn-rrkjus_psl.0.2.2.UPF Bi 208.980 Bi.pbe-d-mt.UPF ATOMIC_POSITIONS angstrom Te 0.001076915 -0.001111167 24.534365287 Bi 0.000000000 0.000000000 12.190002400 0 0 0 Te 2.197500000 1.268727220 10.146666670 0 0 0 Te -0.001767560 2.537644595 20.687693846 Te 0.000000000 0.000000000 6.383268000 0 0 0 Te 2.197537577 1.265453382 16.833926576 Te -0.000000000 2.537454430 13.910065330 0 0 0 ---------------------------- K_POINTS automatic 4 4 1 0 0 0 Actually first I have relaxed the structure w/o considering spin-orbit interaction. Then I used the optimised coordinates to do the scf calculation but the system did not converge even after 300 cycles. Thank you in advance Regards Pallavi Bothra JNCASR, Bangalore India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140627/bcc81f14/attachment.html
