Add a small smearing, increase the threshold to 1.0d-8 or even 1.0d-6 Paolo
On Fri, Nov 6, 2015 at 2:59 PM, Arijan Aleksić <aalek...@fizika.unios.hr> wrote: > Dear all, > > I am working on geometry optimization for WTe2 (Tungsten(IV) telluride). > When running calculations, they failed to converge within limits in 100 > iterations. > > First I have increased cell parameters for 10-15% to check if there will > be any difference (also had big pressure). Next I went with reducing > mixing_beta in steps of 0.1 to check for any changes which yielded no good > results. And finally I used calculation = 'vc-relax' which gave even worse > results and could not optimize the cell. > > I will accept any advice on what should be my next action in order to > succeed in getting optimization complete. > > Here is the text from input file I used (version of Quantum Espresso is > 5.2.1): > > &control > calculation = 'vc-relax', > restart_mode = 'from_scratch', > prefix = 'wte2', > tprnfor = .true., > pseudo_dir = '/home/aaleksic/Pseudo/', > outdir = '/home/aaleksic/wte2/tmp/', > / > > &system > ibrav = 8, > celldm(1) = 13, > celldm(2) = 0.53846, > celldm(3) = 2.15385, > nat = 24, > ntyp = 2, > nbnd = 74, > ecutwfc = 100.0, > / > > &electrons > mixing_beta = 0.1, > conv_thr = 1.0d-12, > / > > &ions > / > > &cell > / > > ATOMIC_SPECIES > W 74.0 W.pbe-mt_fhi.UPF > Te 52.0 Te.pbe-mt_fhi.UPF > > ATOMIC_POSITIONS (crystal) > W 0.90050000000 0.5000000000 0.00000000000 > Te 0.29410000000 0.5000000000 0.09650000000 > Te 0.80020000000 0.0000000000 0.14000000000 > W 0.54140000000 0.0000000000 0.98510000000 > Te 0.35590000000 0.0000000000 0.34490000000 > Te 0.85170000000 0.5000000000 0.38930000000 > W 0.59950000000 0.5000000000 0.50000000000 > Te 0.20590000000 0.5000000000 0.59650000000 > Te 0.69980000000 0.0000000000 0.64000000000 > W 0.95860000000 0.0000000000 0.48510000000 > Te 0.14410000000 0.0000000000 0.84490000000 > Te 0.64830000000 0.5000000000 0.88930000000 > W 0.40050000000 0.5000000000 0.50000000000 > Te 0.79410000000 0.5000000000 0.59650000000 > Te 0.30020000000 0.0000000000 0.64000000000 > W 0.04140000000 0.0000000000 0.48510000000 > Te 0.85590000000 0.0000000000 0.84490000000 > Te 0.35170000000 0.5000000000 0.88930000000 > W 0.09950000000 0.5000000000 0.00000000000 > Te 0.70590000000 0.5000000000 0.09650000000 > Te 0.19980000000 0.0000000000 0.14000000000 > W 0.45860000000 0.0000000000 0.98510000000 > Te 0.64410000000 0.0000000000 0.34490000000 > Te 0.14830000000 0.5000000000 0.38930000000 > > > > K_POINTS (automatic) > 4 4 4 0 0 0 > > Thank you. > > Best regards, > Arijan Aleksic, > University J.J.Strossmayer, Croatia. > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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