[QE-users] Convergence issue in relaxation calculation - reg

[Nithish Sriram MKU-SCHOLAR]

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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