[Pw_forum] Not conversed force for relaxed calculation
yukihiro_okuno at fujifilm.co.jp
yukihiro_okuno at fujifilm.co.jp
Mon Apr 23 07:07:13 CEST 2007
Dear PWSCF users.
I'm working to calculate the monoclinic structure of PZT
materials.
In order to get relaxed atomic positions,
I calculated the relax atomic structure but the Total force
of system is not conversed and remains like,
Total force = 0.006134 Total SCF correction = 0.000026
Total force = 0.006306 Total SCF correction = 0.000021
Total force = 0.006475 Total SCF correction = 0.000042
Total force = 0.006606 Total SCF correction = 0.000007
Total force = 0.006711 Total SCF correction = 0.000023
Total force = 0.006784 Total SCF correction = 0.000017
Total force = 0.006845 Total SCF correction = 0.000019
Total force = 0.006894 Total SCF correction = 0.000041
Total force = 0.006947 Total SCF correction = 0.000025
Total force = 0.006990 Total SCF correction = 0.000023
when such a not conversed total force has happened, how should we
treat the problem ,and where we change the input parameters.
Sincerely yours.
My input file is as follow,
&control
calculation = 'relax',
restart_mode = 'from_scratch',
pseudo_dir = '../../pseudo/',
outdir = './',
prefix='PZT'
forc_conv_thr = 1.0D-4
/
&system
ibrav=12
celldm(1)=7.57696068724
celldm(2)=2.09000418
celldm(3)=1.00
celldm(4)= 0.00199999600001
nat=10
ntyp=4
nbnd=44
ecutwfc=60.0
ecutrho = 600.0
occupations = 'fixed'
degauss=0.00
/
&electrons
conv_thr = 1e-9,
mixing_beta=0.3,
/
&IONS
ion_dynamics='bfgs'
bfgs_ndim=3
pot_extrapolation = "second_order"
wfc_extrapolation = "second_order"
trust_radius_max=5.0D-3
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 0.002397553 0.006008858 0.000000000
Pb 0.002030389 0.537841278 0.000000000
Zr 0.500010466 0.244178434 0.500000000
Ti 0.501896689 0.740659564 0.500000000
O 0.498716727 0.951077912 0.500000000
O 0.498709982 0.478318964 0.500000000
O 0.499093210 0.189008468 0.000000000
O -0.000233773 0.189010061 0.500000000
O 0.498627112 0.711878632 0.000000000
O -0.001248355 0.711877827 0.500000000
K_POINTS {automatic}
6 6 6 0 0 0
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