Dear Patriot edir, emaxpos, eopreg and eamp keywords which I guess are important for dipole cancellation are all absent in your input file.
On Mon, Nov 12, 2012 at 2:12 AM, patriot pershing <science35 at gmail.com>wrote: > Dear quantum espresso user's > i have tried to run pw calculaion for a 44 atoms surface slab model of ZnO > using the next input file; > > &CONTROL > title = ZnO , > calculation = 'relax' , > max_seconds = 190000 , > restart_mode = 'from_scratch' , > outdir = 'C:/cygwin/home/pbe/' , > wfcdir = 'C:/cygwin/home/pbe/' , > pseudo_dir = 'C:/cygwin/home/pbe/' , > prefix = 'ZnO' , > lkpoint_dir = .false. , > disk_io = 'high' , > etot_conv_thr = 1.0D-6 , > forc_conv_thr = 1.0D-4 , > tstress = .true. , > tprnfor = .true. , > tefield = .true. , > dipfield = .true. , > lelfield = .false. , > lberry = .false. , > / > &SYSTEM > ibrav = 4, > celldm(1) = 12.358357076, > celldm(3) = 3.200, > nat = 44, > ntyp = 3, > ecutwfc = 50 , > ecutrho = 200 , > nosym = .false. , > tot_charge = 0.000000, > occupations = 'smearing' , > degauss = 0.001 , > smearing = 'gaussian' , > lda_plus_u = .false. , > / > &ELECTRONS > electron_maxstep = 50, > conv_thr = 1.0D-5 , > mixing_beta = 0.7 , > / > &IONS > ion_dynamics = 'bfgs' , > / > ATOMIC_SPECIES > Zn 65.39000 zn205.cpi.UPF > O 15.99900 onrr.cpi.UPF > H 1.00740 hh.cpi.UPF > ATOMIC_POSITIONS angstrom > H 0.000000000 0.000000000 0.242600000 0 0 0 > O 0.000000000 1.887819846 2.595050188 0 0 0 > Zn 0.000000000 0.000000000 1.972653799 0 0 0 > Zn 0.000000000 1.887819846 4.567759359 0 0 0 > H 3.269799948 0.000000000 0.242600000 0 0 0 > O 3.269799948 1.887819846 2.595050188 0 0 0 > Zn 3.269799948 0.000000000 1.972653799 0 0 0 > Zn 3.269799948 1.887819846 4.567759359 0 0 0 > H -1.634899974 2.831729820 0.242600000 0 0 0 > O -1.634899974 4.719549666 2.595050188 0 0 0 > Zn -1.634899974 2.831729820 1.972653799 0 0 0 > Zn -1.634899974 4.719549666 4.567759359 0 0 0 > H 1.634899974 2.831729820 0.242600000 0 0 0 > O 1.634899974 4.719549666 2.595050188 0 0 0 > Zn 1.634899974 2.831729820 1.972653799 0 0 0 > Zn 1.634899974 4.719549666 4.567759359 0 0 0 > O 0.000000000 0.000000000 5.189899921 > O 0.000000000 1.887819846 7.784950109 > Zn 0.000000000 0.000000000 7.162553721 > Zn 0.000000000 1.887819846 9.757659281 > O 3.269799948 0.000000000 5.189899921 > O 3.269799948 1.887819846 7.784950109 > Zn 3.269799948 0.000000000 7.162553721 > Zn 3.269799948 1.887819846 9.757659281 > O -1.634899974 2.831729820 5.189899921 > O -1.634899974 4.719549666 7.784950109 > Zn -1.634899974 2.831729820 7.162553721 > Zn -1.634899974 4.719549666 9.757659281 > O 1.634899974 2.831729820 5.189899921 > O 1.634899974 4.719549666 7.784950109 > Zn 1.634899974 2.831729820 7.162553721 > Zn 1.634899974 4.719549666 9.757659281 > O 0.000000000 0.000000000 10.379799843 > O 0.000000000 1.887819846 12.974850030 > Zn 0.000000000 0.000000000 12.352453642 > O 3.269799948 0.000000000 10.379799843 > O 3.269799948 1.887819846 12.974850030 > Zn 3.269799948 0.000000000 12.352453642 > O -1.634899974 2.831729820 10.379799843 > O -1.634899974 4.719549666 12.974850030 > Zn -1.634899974 2.831729820 12.352453642 > O 1.634899974 2.831729820 10.379799843 > O 1.634899974 4.719549666 12.974850030 > Zn 1.634899974 2.831729820 12.352453642 > K_POINTS automatic > 4 4 1 0 0 0 > > however the convergence was failed > i have tried o use different K points mesh such as 3x3x1 or 5x5x1 but the > problem is the same. i have changed the vacum region from 10 to 15 A, i > have used the dipole correction also but the convergence problem was not > resolved > so if any one have a solution le me know > best regards > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > -- *************************************** Amin Torabi Ph.D. Student Chemistry Dept. Western University London, On Canada, N6A 5B7 Phone: 519-661-2111 Ext: 87871 **************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121121/08152bb3/attachment.html
