Dear Colleagues.
I am studing the TiO2(101) surface. But during the structure relaxation the total energy do not converge.
I attach the input file.
--
Best regards,
Andrey Chibisov. Ph.D.
Numerical method of mathematical physics Laboratory,
Computational Center, Russian Academy of Sciences.
Khabarovsk, Russia
Web page: https://www.researchgate.net/profile/A_Chibisov
Best regards,
Andrey Chibisov. Ph.D.
Numerical method of mathematical physics Laboratory,
Computational Center, Russian Academy of Sciences.
Khabarovsk, Russia
Web page: https://www.researchgate.net/profile/A_Chibisov
http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
&CONTROL
calculation ='vc-relax',
restart_mode='from_scratch',
wf_collect = .TRUE.,
verbosity='high'
nstep = 200,
pseudo_dir='/mnt/msu/users/andreichibisov_251042/TiO2',
outdir='/mnt/msu/users/andreichibisov_251042/TiO2/101/temp',
/
&SYSTEM
ibrav = 6,
celldm(1) = 7.1710032748966791829576871254798,
celldm(3)= 6.2016269932248144136737001051458,
nat = 32,
ntyp = 2,
ecutwfc = 85,
ecutrho=850
nbnd=240,
/
&ELECTRONS
conv_thr = 1.D-4,
mixing_beta = 0.3,
mixing_mode ='local-TF',
electron_maxstep = 100,
mixing_ndim = 11,
diagonalization = 'cg',
/
&IONS
ion_dynamics = 'bfgs',
/
&CELL
cell_dynamics = 'bfgs',
cell_factor = 4.0,
cell_dofree = 'xy',
/
ATOMIC_SPECIES
Ti 47.90 Ti.UPF
O 15.999 O_3.UPF
ATOMIC_POSITIONS (crystal)
O 0.50000 0.59219 0.00031
O 0.00000 0.09209 0.00033
Ti 0.50001 0.41316 0.03131
Ti 0.00000 0.91310 0.03132
O 0.50000 0.87540 0.03785
O 0.00000 0.37535 0.03786
O 0.00000 0.73414 0.06231
O 0.50000 0.23411 0.06232
Ti 0.49999 0.69644 0.06884
Ti 0.99999 0.19630 0.06886
O 0.50000 0.51741 0.09984
O -0.00000 0.01730 0.09986
O 0.50000 0.72513 0.15046
O 0.00000 0.22502 0.15047
Ti 0.50001 0.54609 0.18146
Ti 0.00000 0.04603 0.18147
O 0.50000 0.00833 0.18800
O 0.00000 0.50828 0.18801
O 0.00000 0.86707 0.21246
O 0.50000 0.36704 0.21247
Ti 0.49999 0.82937 0.21899
Ti 0.99999 0.32923 0.21901
O 0.50000 0.65034 0.24999
O -0.00000 0.15023 0.25001
O 0.50000 0.85806 0.30060
O 0.00000 0.35795 0.30062
Ti 0.50001 0.67902 0.33161
Ti 0.00000 0.17896 0.33162
O 0.50000 0.14126 0.33815
O 0.00000 0.64121 0.33816
O -0.00000 0.00000 0.36261
O 0.50000 0.49997 0.36261
K_POINTS automatic
1 1 1 0 0 0
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