Hello, 1000 states with 100Ry as cutoff. I guess you really need to wait for a while...
On Wed, May 15, 2013 at 7:28 PM, Yong Xue <yongx837 at gmail.com> wrote: > Dear All > I am doing a relax calculation for a system composed of Na, Si, and O. > However, the calculations stops printing any results though it is still in > running. > > The last line in the output file: > > starting charge 886.76971, renormalised to 1024.00000 > Starting wfc are 1232 atomic wfcs > > here is my input: > > &CONTROL > > calculation = 'relax' > > restart_mode = 'from_scratch' > > pseudo_dir = './' > > outdir = './scratch/' > > prefix = 'Na4SiO4-300k_glass' > > etot_conv_thr = 1e-5 > > forc_conv_thr = 1e-3 > > tstress = .true. > > tprnfor = .true. > > / > > &SYSTEM > > ibrav = 0 > > celldm(1) = 1.889 > > nat = 144 > > ntyp = 3 > > ecutwfc = 100 > > nosym = .false. > > / > > &electrons > > electron_maxstep = 200 > > diagonalization='david' > > startingpot = 'atomic' > > startingwfc = 'atomic' > > mixing_mode = 'plain' > > conv_thr = 1.0d-8 > > / > > &IONS > > ion_dynamics = 'bfgs' > > pot_extrapolation = 'atomic' > > wfc_extrapolation = 'none' > > / > > ATOMIC_SPECIES > > O 15.9994 O.pbe-tm-gipaw.UPF > > Na 28.086 Na_hard_pbe-20090916.UPF > > Si 28.086 Si.pbe-tm-gipaw.UPF > > CELL_PARAMETERS (alat) > > 8.997127919581955 -6.324877651395790 -0.850851588232427 > > 0.000000000000000 12.030047148094420 -3.025645546360610 > > 0.000000000000000 0.000000000000000 16.843099594116211 > > ATOMIC_POSITIONS (crystal) > thanks > > Xue > -- > Ms. Xue Yong(??) > Department of Physics and Engineering Physics > University of Saskatchewan > 116 Science Place > Saskatoon, SK S7N 5E2 > Canada > Tel: +1 306 261 2369 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Jia Chen Graduate student of Department of Chemistry, Princeton University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130515/b195105b/attachment.html
