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