[QE-users] structure optimization

[Neelam Swarnkar]

Dear Expert and all


How to know , that my relax calculated structure is good or not . initially
substituted the correct parameter for rhombohedral R-3c space group.
B-Zn4Sb3 .

input file
&control
    calculation = 'relax',
    prefix = 'Zn4Sb3_exc1',
    outdir = './tmp/'
    pseudo_dir = './'
    nstep = 10

    verbosity = 'high'

 /
 &system
    ibrav =  4,
    celldm(1)= 23.1132402,
    celldm(3)= 1.016106614,
    nat =  12,
    ntyp = 2,
    occupations='smearing', degauss=0.02,
    ecutwfc = 27,
    ecutrho = 136
 /

 &electrons
    mixing_beta = 0.6
 /

 &ions

 /

ATOMIC_SPECIES
 Zn 60.00  Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF
 Sb 102.00 Sb.pbe-n-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS {crystal}
Zn  1.000000   0.866025    1.016107
Zn  1.016107   1.000000    0.866025
Zn  0.866025   1.016107    1.000000
Zn -0.366025  -0.500000   -0.516107
Zn -0.516107  -0.366025   -0.500000
Zn -0.500000  -0.516107   -0.366025
Sb -1.000000  -0.866025   -1.016107
Sb -1.016107  -1.000000   -0.866025
Sb -0.866025  -1.016107   -1.000000
Sb  0.366025   0.500000    0.516107
Sb  0.516107   0.366025    0.500000
Sb  0.500000   0.516107    0.366025


K_POINTS (automatic)
 4 4 4 0 0 0



thanks in advance
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