[Pw_forum] SCF calculation don' converge for surface slab
patriot pershing
science35 at gmail.com
Mon Nov 12 08:12:57 CET 2012
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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