hi Dear Ganjar change your 'diagonalization ' from 'davidson' to 'cg'. i have already this problem.
best regard ehsan targholi graduate student of chemistry department of iust On Fri, Nov 29, 2013 at 10:50 AM, Ganjar Kurniawan <zargan88 at yahoo.com>wrote: > Dear QE user... > I`m trying to optimize geometry of Li2FeSiO4 structure using 'relax', but > the result said that the " convergence NOT achieved after 100 iterations: > stopping ". I have used the atomic position from the literature. > here it is the input that i use > > &CONTROL > calculation = 'relax', > restart_mode = 'from_scratch', > nstep = 50 > outdir = '/home/ganjar/Li2FeSiO4/pmn21/normal/relax' > pseudo_dir = '/share/apps/espresso-5.0.2/pseudo', > prefix='files_lar' > tprnfor = .true. > tstress = .true. > etot_conv_thr = 1.0D-4, forc_conv_thr = 1.0D-2 > / > &SYSTEM > ibrav=0, a = 6.3219, b = 5.3935, c = 4.9939, cosAB = 0, cosAC = 0, cosBC = > 0, nat = 16, ntyp = 4, ecutwfc = 30, ecutrho = 240, > occupations = 'smearing', smearing='marzari-vanderbilt', degauss= 0.015, > nspin=1 > / > &ELECTRONS > > conv_thr = 1.0D-8 > diagonalization = 'david', mixing_beta = 0.7, startingpot = 'atomic', > startingwfc = 'random', tqr = .true. > / > &IONS > ion_dynamics = 'bfgs' > / > ATOMIC_SPECIES > Li 6.9410 Li.pbe-mt_fhi.UPF > Fe 55.847 Fe.pbe-mt_fhi.UPF > Si 28.085 Si.pbe-mt_fhi.UPF > O 15.999 O.pbe-mt_fhi.UPF > CELL_PARAMETERS alat > > 1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > > ATOMIC_POSITIONS alat > > Li 0.2498 0.3307 0.8023 > Li 0.2501 0.6693 0.3023 > Li 0.7498 0.6693 0.3023 > Li 0.7501 0.3307 0.8023 > Fe 0.5000 0.8261 0.7960 > Fe 0.0000 0.1738 0.2960 > Si 0.0000 0.8297 0.8112 > Si 0.5000 0.1702 0.3112 > O 0.2145 0.6849 0.7013 > O 0.2854 0.3150 0.2013 > O 0.7145 0.3150 0.2013 > O 0.7854 0.6849 0.7013 > O 0.0000 0.1231 0.7118 > O 0.5000 0.8768 0.2118 > O 0.5000 0.1794 0.6417 > O 0.0000 0.8205 0.1417 > > K_POINTS automatic > 2 4 4 0 0 0 > > what wrong with my input??? > anybody can correct it?? > > Best regard > Ganjar Kurniawan > Bandung Institute of Technology, Indonesia > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131202/4a64521a/attachment.html
