It is usually easier for pwscfers to help you if you post error messages as well.
BTW, what are the question marks (?) in cosAB... standing for? -D ---------------------------------------------------- Duy Le Postdoctoral Associate Department of Physics University of Central Florida. Website: http://www.physics.ucf.edu/~dle On Thu, Jul 5, 2012 at 3:17 PM, Davide Tiana <d.tiana at bath.ac.uk> wrote: > Dear all, > sorry if I bother you with a silly pw input. I can't figure out why > this input is wrong. Comparing with similar ones everything seems to > be fine. > (I don't know if it is another clue but it can be open with no problem > with PWgui). > Thanks in advanced for any helps you can give me. > > where is the error in this input file? > > &control > calculation='relax', > title='zigzag', > wf_collect=.true., > outdir='./', > prefix='zigzag', > etot_conv_thr=5.0d-4, > forc_conv_thr=1.0d-3, > / > &system > ibrav=14, > A=7.0008, > B=9.7164, > C=16.693, > cosBC=?0.073568915, > cosAC=?0.163584241, > cosAB=?0.046461386, > nat=53, > ntyp=6, > tot_charge=0.0, > ecutwfc=45.0, > ecutrho=450.0, > nosym=.false., > nosym_evc=.false., > london=.true., > london_s6=0.75, > london_rcut=200, > occupations='smearing', > smearing='marzari-vanderbilt' > degauss=0.04 > / > &electrons > electron_maxstep=80, > conv_thr=1.0d-6, > mixing_mode='plain', > mixing_beta=0.7, > mixing_ndim=8, > mixing_fixed_ns=0, > diagonalization='david', > / > &ions > ion_dynamics='bfgs', > ion_positions='default', > phase_space='full', > pot_extrapolation='atomic', > wfc_extrapolation='none', > remove_rigid_rot=.false., > upscale=100.d0, > bfgs_ndim=1, > trust_radius_max=0.8D0, > trust_radius_min=1.D-3, > trust_radius_ini=0.5D0, > w_1=0.01D0 > w_2=0.5D0 > / > ATOMIC_SPECIES > H 1.007 H.pw91-rrkjus.UPF > C 12.011 C.pw91-n-rrkjus.UPF > N 14.007 N.pw91-n-rrkjus.UPF > O 15.999 O.pw91-n-rrkjus.UPF > S 32.066 S.pw91-n-rrkjus.UPF > Zn 65.409 Zn.pw91-dn-rrkjus.UPF > ATOMIC_POSITIONS (crystal) > Zn 0.578420 0.797930 0.245020 > S 0.892900 0.754800 0.321720 > S 0.532400 0.630140 0.359300 > C 0.775600 0.651200 0.377600 > C 0.893100 0.574400 0.441400 > C 0.802500 0.499300 0.494300 > C 1.092900 0.573600 0.448400 > H 0.658484 0.497791 0.491135 > H 1.162620 0.626518 0.411599 > S 0.232700 0.793820 0.174940 > S 0.513200 0.591440 0.145020 > C 0.286200 0.648800 0.123000 > C 0.138700 0.573400 0.060200 > C 0.053700 0.395600 -0.051300 > C 0.191700 0.466400 0.008600 > H 0.093523 0.320982 -0.088598 > H 0.329520 0.440313 0.014493 > O 0.543300 0.972400 0.325600 > C 0.401000 0.972900 0.360600 > C 0.495200 1.200600 0.427500 > C 0.202400 1.072700 0.453100 > N 0.365000 1.076500 0.411100 > H 0.312744 0.887449 0.347623 > H 0.632077 1.173674 0.441456 > H 0.461004 1.259340 0.474237 > H 0.481812 1.253835 0.378051 > H 0.200577 1.162451 0.486274 > H 0.079775 1.057289 0.412588 > H 0.213205 0.995558 0.489830 > O 0.687700 0.922400 0.166600 > C 0.597200 1.022500 0.140400 > C 0.540300 1.212500 0.055600 > C 0.818000 1.065600 0.046900 > N 0.647900 1.095500 0.082600 > H 0.481877 1.044650 0.166216 > H 0.630783 1.296591 0.061083 > H 0.437698 1.228952 0.089877 > H 0.478294 1.192415 -0.002688 > H 0.918244 1.143828 0.062698 > H 0.781594 1.053830 -0.013740 > H 0.871518 0.978618 0.067224 > O 1.235300 0.156000 0.202600 > C 1.085900 0.157600 0.233400 > C 1.063400 0.403000 0.231000 > C 0.820300 0.263900 0.285800 > N 0.993400 0.269100 0.249500 > H 1.037676 0.064331 0.245752 > H 0.950768 0.458791 0.212031 > H 1.143621 0.451642 0.281051 > H 1.144441 0.391320 0.187189 > H 0.711560 0.301097 0.248624 > H 0.785186 0.165940 0.294816 > H 0.844111 0.320974 0.339219 > K_POINTS {automatic} > 4 3 7 0 0 0 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120705/8464ab12/attachment.htm
