Dear QE developers and Users. We are doing DFT simulation of Monoclinic YNiO3 with and without oxygen vacancy. During the vc-relax and relax relaxation step, energy does not converge and simulation ends with error msg " convergence NOT achieved after 200 iterations: stopping" . I have tried many different values of ecutwfc and mixing_beta but unable to find convergence. Your suggestions will be highly appreciated. Following is the script for QE.
Thank you &CONTROL calculation = "relax" prefix = "espresso" wf_collect = .TRUE. forc_conv_thr = 1.00000e-03 max_seconds = 1.72800e+05 nstep = 100 pseudo_dir = "/home/pseudopot" outdir = "./outdir" wfcdir = "./wfcdir" / &SYSTEM a = 5.17932e+00 b = 5.51529e+00 c = 7.41657e+00 cosac = -1.34914e-03 degauss = 1.00000e-02 ecutrho = 2.25000e+02 ecutwfc = 2.50000e+01 ibrav = -12 nat = 19 nspin = 2 ntyp = 3 occupations = "smearing" smearing = "gaussian" starting_magnetization(1) = 2.00000e-01 starting_magnetization(2) = 0.00000e+00 starting_magnetization(3) = 2.00000e-01 / &ELECTRONS conv_thr = 1.00000e-06 electron_maxstep = 200 mixing_beta = 4.00000e-01 startingpot = "atomic" startingwfc = "atomic+random" / &IONS ion_dynamics = "bfgs" / &CELL / K_POINTS {automatic} 2 2 2 0 0 0 ATOMIC_SPECIES Ni 58.69340 Ni.pz-mt_fhi.UPF O 15.99940 O.pz-mt_fhi.UPF Y 88.90585 Y.pz-mt_fhi.UPF ATOMIC_POSITIONS {angstrom} Ni 2.589660 0.000000 0.000000 Ni 0.000000 2.757645 0.000000 Ni -0.005000 0.000000 3.708280 Ni 2.584660 2.757645 3.708280 O 1.796655 1.696862 0.356885 O 1.238791 4.384435 0.375842 O 0.756099 2.606316 1.812340 O 4.418221 5.363961 1.895940 O 3.935529 1.626790 3.332439 O 3.377665 4.454507 3.351395 O 1.233790 3.888500 4.084122 O 0.751099 0.151329 5.520620 O 4.413221 2.908974 5.604220 O 3.930529 1.130855 7.040719 O 3.372665 3.818428 7.059675 Y 3.782084 3.157134 1.851618 Y 1.392236 0.399489 1.856662 Y 3.777084 5.115801 5.559899 Y 1.387236 2.358156 5.564942 Dr. Sunil Kumar Ph.D (Chemical Engg. IIT Delhi) M.Tech (Chemical Engg. IIT Delhi) B.Tech (Chemical Engg. IET-CSJMU Kanpur) Senior Scientist (E1) and Assistant Professor CSIR-National Metallurgical Laboratory Jamshedpur-831007 http://www.nmlindia.org/ https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra
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