[Pw_forum] SCF calculation don' converge for surface slab

[Amin Torabi]

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
>
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>
>


-- 
***************************************
Amin Torabi
Ph.D. Student
Chemistry Dept.
Western University
London, On Canada, N6A 5B7
Phone: 519-661-2111 Ext: 87871
****************************************
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