[Pw_forum] Oscillation behavior for structure optimization
yukihiro_okuno at fujifilm.co.jp
yukihiro_okuno at fujifilm.co.jp
Thu Mar 22 01:40:37 CET 2007
Dear PWscf Users.
I'm now calculating the structure optimization for
monoclinic structure of PZT ( put a little shere stress for
tetragonal structure).
But the calculation is not conversed and the Total force
is oscillate like below, and this does not happen for tetragonal case.)
Total force = 0.029288 Total SCF correction = 0.000028
Total force = 0.610879 Total SCF correction = 0.000006
Total force = 0.031826 Total SCF correction = 0.000017
Total force = 0.017717 Total SCF correction = 0.000010
Total force = 0.006548 Total SCF correction = 0.000009
Total force = 0.004523 Total SCF correction = 0.000024
Total force = 0.002241 Total SCF correction = 0.000004
Total force = 0.001565 Total SCF correction = 0.000008
Total force = 0.001102 Total SCF correction = 0.000005
Total force = 0.001312 Total SCF correction = 0.000010
Total force = 0.001605 Total SCF correction = 0.000009
Total force = 0.001865 Total SCF correction = 0.000006
Total force = 0.002391 Total SCF correction = 0.000005
Total force = 0.002574 Total SCF correction = 0.000005
Total force = 0.001872 Total SCF correction = 0.000008
Total force = 0.001495 Total SCF correction = 0.000006
Total force = 0.001430 Total SCF correction = 0.000005
Total force = 0.001529 Total SCF correction = 0.000003
Total force = 0.001736 Total SCF correction = 0.000004
Total force = 0.002315 Total SCF correction = 0.000004
Total force = 0.002271 Total SCF correction = 0.000008
Total force = 0.001826 Total SCF correction = 0.000008
Total force = 0.001623 Total SCF correction = 0.000004
Total force = 0.001605 Total SCF correction = 0.000007
Total force = 0.001720 Total SCF correction = 0.000006
Total force = 0.002129 Total SCF correction = 0.000003
Total force = 0.002290 Total SCF correction = 0.000007
Total force = 0.002437 Total SCF correction = 0.000006
Total force = 0.002619 Total SCF correction = 0.000006
Total force = 0.002860 Total SCF correction = 0.000007
Total force = 0.003199 Total SCF correction = 0.000006
Total force = 0.003772 Total SCF correction = 0.000006
My input file is like below and how should we treat such a trouble?
&control
calculation = 'relax',
restart_mode = 'from_scratch',
pseudo_dir = '/home/okuno/PWSCF/espresso-3.2/pseudo/',
outdir = './',
prefix='PZT'
forc_conv_thr = 1.0D-4
/
&system
ibrav=12
celldm(1)=7.57696068724
celldm(2)=2.09
celldm(3)=1.00
celldm(4)=0.00499993750117
nat=10
ntyp=4
nbnd=44
ecutwfc=60.0
ecutrho = 600.0
occupations = 'fixed'
degauss=0.00
/
&electrons
conv_thr = 1e-10,
mixing_beta=0.3,
/
&IONS
ion_dynamics='bfgs'
bfgs_ndim=3
pot_extrapolation = "second_order"
wfc_extrapolation = "second_order"
trust_radius_min=1.0D-4
/
ATOMIC_SPECIES
Pb 207.2 pb_ps.uspp.UPF
Zr 91.224 zr_ps.uspp.UPF
Ti 47.867 ti_ps.uspp.UPF
O 15.9994 o_ps.uspp.UPF
ATOMIC_POSITIONS {crystal}
Pb 0.0 0.00000 0.0 1 1 0
Pb 0.0 0.53106 0.0 1 1 0
Zr 0.5 0.24462 0.5 1 1 0
Ti 0.5 0.74062 0.5 1 1 0
O 0.5 0.95432 0.5 1 1 0
O 0.5 0.48072 0.5 1 1 0
O 0.5 0.19090 0.0 1 1 0
O 0.0 0.19090 0.5 1 1 0
O 0.5 0.71336 0.0 1 1 0
O 0.0 0.71336 0.5 1 1 0
K_POINTS {automatic}
6 6 6 0 0 0
,
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