[Pw_forum] convergence of sigma 5 GB

[Ravi Kiran]

Dear Quantum espresso users,

I am looking to study the properties of sigma 5 grain boundary with 80
atoms.I am using scf calculations for initial convergence. I am using the
following script. The problem is that the values dont converge even after
100 iterations .Can anyone please tell me how can I converge the total
energy in order to obtain relaxed atomic coordinates.
&control
    calculation='relax',
    restart_mode='restart',
    prefix='Ni',
    tprnfor =.t.,
    pseudo_dir = '/psuedo/',
    outdir='/psuedo/tmp',
/
 &SYSTEM
     nat =80,
    ntyp = 1,
    degauss = 0.02,
    nspin = 2,
    starting_magnetization = 0.62,
    ecutwfc = 24,
    ibrav = 0,
    occupations = 'smearing',
    smearing = 'mv',
 /
 &ELECTRONS
       conv_thr = 1e-6,
    mixing_beta = 0.3,
    /
&IONS
 /
&CELL
/

ATOMIC_SPECIES
 Ni 58.69d0 Ni.pz-nd-rrkjus.UPF
K_POINTS automatic
   4 4 4   0 0 0
ATOMIC_POSITIONS
Ni  0.000000  0.000000  0.500000
Ni  0.000000  0.000000  0.250000
Ni  0.400000  0.200000  0.500000
Ni  0.400000  0.200000  0.250000
Ni  0.200000  0.600000  0.500000
Ni  0.200000  0.600000  0.250000
Ni  0.800000  0.400000  0.500000
Ni  0.800000  0.400000  0.250000
Ni  0.600000  0.800000  0.500000
Ni  0.600000  0.800000  0.250000
Ni  0.100000  0.300000  0.500000
Ni  0.100000  0.300000  0.250000
Ni  0.700000  0.100000  0.500000
Ni  0.700000  0.100000  0.250000
Ni  0.500000  0.500000  0.500000
Ni  0.500000  0.500000  0.250000
Ni  0.300000  0.900000  0.500000
Ni  0.300000  0.900000  0.250000
Ni  0.900000  0.700000  0.500000
Ni  0.900000  0.700000  0.250000
Ni  0.500000  0.000000  0.375000
Ni  0.500000  0.000000  0.125000
Ni  0.300000  0.400000  0.375000
Ni  0.300000  0.400000  0.125000
Ni  0.100000  0.800000  0.375000
Ni  0.100000  0.800000  0.125000
Ni  0.900000  0.200000  0.375000
Ni  0.900000  0.200000  0.125000
Ni  0.700000  0.600000  0.375000
Ni  0.700000  0.600000  0.125000
Ni  0.200000  0.100000  0.375000
Ni  0.200000  0.100000  0.125000
Ni  0.000000  0.500000  0.375000
Ni  0.000000  0.500000  0.125000
Ni  0.600000  0.300000  0.375000
Ni  0.600000  0.300000  0.125000
Ni  0.400000  0.700000  0.375000
Ni  0.400000  0.700000  0.125000
Ni  0.800000  0.900000  0.375000
Ni  0.800000  0.900000  0.125000
Ni  0.000000  0.000000  0.750000
Ni  0.000000  0.000000  1.000000
Ni  0.600000  0.200000  0.750000
Ni  0.600000  0.200000  1.000000
Ni  0.200000  0.400000  0.750000
Ni  0.200000  0.400000  1.000000
Ni  0.800000  0.600000  0.750000
Ni  0.800000  0.600000  1.000000
Ni  0.400000  0.800000  0.750000
Ni  0.400000  0.800000  1.000000
Ni  0.300000  0.100000  0.750000
Ni  0.300000  0.100000  1.000000
Ni  0.900000  0.300000  0.750000
Ni  0.900000  0.300000  1.000000
Ni  0.500000  0.500000  0.750000
Ni  0.500000  0.500000  1.000000
Ni  0.100000  0.700000  0.750000
Ni  0.100000  0.700000  1.000000
Ni  0.700000  0.900000  0.750000
Ni  0.700000  0.900000  1.000000
Ni  0.800000  0.100000  0.625000
Ni  0.800000  0.100000  0.875000
Ni  0.400000  0.300000  0.625000
Ni  0.400000  0.300000  0.875000
Ni  0.000000  0.500000  0.625000
Ni  0.000000  0.500000  0.875000
Ni  0.600000  0.700000  0.625000
Ni  0.600000  0.700000  0.875000
Ni  0.200000  0.900000  0.625000
Ni  0.200000  0.900000  0.875000
Ni  0.500000  0.000000  0.625000
Ni  0.500000  0.000000  0.875000
Ni  0.100000  0.200000  0.625000
Ni  0.100000  0.200000  0.875000
Ni  0.700000  0.400000  0.625000
Ni  0.700000  0.400000  0.875000
Ni  0.300000  0.600000  0.625000
Ni  0.300000  0.600000  0.875000
Ni  0.900000  0.800000  0.625000
Ni  0.900000  0.800000  0.875000
CELL_PARAMETERS
14.87  0     0
0    14.87   0
0     0     26.60



-- 
Thanks
Ravi
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