[Pw_forum] vc-relax convergence
Manu Hegde
mhegde at uwaterloo.ca
Sun Aug 6 16:40:14 CEST 2017
Hello,
I am trying to optimize anatase TiO2 supercell with 48 atoms. The supercell
converges in 15 BFGS cycles for a perfect cell. But when I introduce defect
(by removing one of the oxygen atom), the vc-relax is not t all converging.
I am using the same parameters in both the cases. Can anyone give some
feedback on this.?. Here is my input,
&control
calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
outdir = '/work/mhegde/tmp_tiodef/',
pseudo_dir = '/home/mhegde/tio_project/def_tio/',
prefix = 'tioan',
verbosity = 'high',
/
&system
ibrav = 0,
nat = 47,
ntyp = 2,
ecutwfc =40,
ecutrho=400,
occupations='smearing',
degauss=0.003
/
&electrons
conv_thr = 1.D-6,
mixing_beta=0.1
/
&ions
ion_dynamics='bfgs'
/
&cell
cell_dynamics='bfgs'
/
ATOMIC_SPECIES
Ti 47.867000 Ti.pw91-nsp-van.UPF
O 15.99900 O.pw91-van_ak.UPF
ATOMIC_POSITIONS angstrom
Ti 0.00000000 2.84182500 1.20970000
Ti 1.89455000 2.84182500 3.62910000
O 0.00000000 0.94727500 1.99939216
O 0.00000000 2.84182500 4.41879216
O 1.89455000 0.94727500 2.83940784
Ti -1.89455000 0.94727500 -3.62910000
Ti 0.00000000 0.94727500 -1.20970000
O -1.89455000 -0.94727500 -2.83940784
O -1.89455000 0.94727500 -0.42000784
O 0.00000000 -0.94727500 -1.99939216
O 0.00000000 0.94727500 -4.41879216
Ti 0.00000000 -0.94727500 1.20970000
Ti 1.89455000 -0.94727500 3.62910000
O 0.00000000 -2.84182500 1.99939216
O 0.00000000 -0.94727500 4.41879216
O 1.89455000 -2.84182500 2.83940784
O 1.89455000 -0.94727500 0.42000784
Ti -1.89455000 -2.84182500 -3.62910000
Ti 0.00000000 -2.84182500 -1.20970000
O -1.89455000 2.84182500 -2.83940784
O -1.89455000 -2.84182500 -0.42000784
O 0.00000000 2.84182500 -1.99939216
O 0.00000000 -2.84182500 -4.41879216
Ti -3.78910000 2.84182500 1.20970000
Ti -1.89455000 2.84182500 3.62910000
O -3.78910000 0.94727500 1.99939216
O -3.78910000 2.84182500 4.41879216
O -1.89455000 0.94727500 2.83940784
O -1.89455000 2.84182500 0.42000784
Ti 1.89455000 0.94727500 -3.62910000
Ti -3.78910000 0.94727500 -1.20970000
O 1.89455000 -0.94727500 -2.83940784
O 1.89455000 0.94727500 -0.42000784
O -3.78910000 -0.94727500 -1.99939216
O -3.78910000 0.94727500 -4.41879216
Ti -3.78910000 -0.94727500 1.20970000
Ti -1.89455000 -0.94727500 3.62910000
O -3.78910000 -2.84182500 1.99939216
O -3.78910000 -0.94727500 4.41879216
O -1.89455000 -2.84182500 2.83940784
O -1.89455000 -0.94727500 0.42000784
Ti 1.89455000 -2.84182500 -3.62910000
Ti -3.78910000 -2.84182500 -1.20970000
O 1.89455000 2.84182500 -2.83940784
O 1.89455000 -2.84182500 -0.42000784
O -3.78910000 2.84182500 -1.99939216
O -3.78910000 -2.84182500 -4.41879216
K_POINTS {automatic}
2 2 2 0 0 0
CELL_PARAMETERS angstrom
7.57820000 0.00000000 0.00000000
0.00000000 7.57820000 0.00000000
0.00000000 0.00000000 9.67760000
Thanks,
Manu
(University of Waterloo)
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