Dear all
I am trying to perform a relaxation calculation on Cu2O supercell (47
atoms) with a substitutional dopant and Cu vacancy. The forces between
atoms are not converged. What could possibly be wrong, someone kindly guide
me. I first performed a relaxation calculation with dopant alone and used
the relaxed structure to create vacancy.
The input file used for calculation:
&CONTROL
calculation = 'relax',
prefix = 'sriram',
verbosity = 'high'
outdir = '/scratch/nithish.k/out/',
pseudo_dir = './',
forc_conv_thr = 1.d-5,
etot_conv_thr = 1.d-8,
/
&SYSTEM
a = 8.60800
ibrav = 1
nat = 47
ntyp = 3
ecutwfc = 180
occupations = 'smearing'
smearing = 'gaussian'
degauss = 0.001
nbnd = 500
/
&ELECTRONS
conv_thr = 1.D-9
/
&IONS
/
ATOMIC_SPECIES
Cu 63.54600 Cu.upf
Sn 118.71000 Sn.upf
O 15.99940 O.upf
ATOMIC_POSITIONS {crystal}
Cu 0.106542 0.106542 0.357386
Cu 0.106542 0.357386 0.106542
Sn 0.375000 0.375000 0.375000
O 0.226763 0.226763 0.226763
O -0.000961 -0.000961 -0.000961
Cu 0.123285 0.123285 0.872242
Cu 0.375000 0.124423 0.625577
Cu 0.124423 0.375000 0.625577
Cu 0.375000 0.375000 0.875000
O 0.250092 0.250092 0.750038
O -0.003982 -0.003982 0.503812
Cu 0.124423 0.625577 0.375000
Cu 0.375000 0.625577 0.124423
Cu 0.123285 0.872242 0.123285
Cu 0.375000 0.875000 0.375000
O 0.250092 0.750038 0.250092
O -0.003982 0.503812 -0.003982
Cu 0.121368 0.628632 0.875000
Cu 0.392614 0.643458 0.643458
Cu 0.121368 0.875000 0.628632
Cu 0.375000 0.875000 0.875000
O 0.246188 0.753982 0.753982
O -0.000038 0.499908 0.499908
Cu 0.625577 0.124423 0.375000
Cu 0.872242 0.123285 0.123285
Cu 0.625577 0.375000 0.124423
Cu 0.875000 0.375000 0.375000
O 0.750038 0.250092 0.250092
O 0.503812 -0.003982 -0.003982
Cu 0.628632 0.121368 0.875000
Cu 0.875000 0.121368 0.628632
Cu 0.643458 0.392614 0.643458
Cu 0.875000 0.375000 0.875000
O 0.753982 0.246188 0.753982
O 0.499908 -0.000038 0.499908
Cu 0.643458 0.643458 0.392614
Cu 0.875000 0.628632 0.121368
Cu 0.628632 0.875000 0.121368
Cu 0.875000 0.875000 0.375000
O 0.753982 0.753982 0.246188
O 0.499908 0.499908 -0.000038
Cu 0.626715 0.626715 0.877758
Cu 0.877758 0.626715 0.626715
Cu 0.626715 0.877758 0.626715
Cu 0.875000 0.875000 0.875000
O 0.750961 0.750961 0.750961
O 0.523237 0.523237 0.523237
K_POINTS {automatic}
2 2 2 0 0 0
HUBBARD atomic
U Cu-3d 10
U O-2p 9
Best regards
--
K. Nithish Sriram
Research Scholar
School of Physics
Madurai Kamaraj University
India
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