Dear Xue, Do you really need this high cutoff as pointed out by Jia? Just a side note: I think starting with 'atomic + random' is a better choice rather than just 'atomic'.
On Thu, May 16, 2013 at 2:34 AM, Jia Chen <jiachenchem at gmail.com> wrote: > 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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Regards, MOHNISH, ----------------------------------------------------------------- Mohnish Pandey, PhD Student, Center for Atomic Scale Materials Design, Department of Physics, Technical University of Denmark ----------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130516/afd1f264/attachment.html
