[QE-users] Convergence of Binary alloy-reg

[Gururaj Mundkur Acharya]

Greetings to all!

I am not able to converge the following.
Could you please tell me what to change in the input file.

Input file:

&CONTROL
    calculation = "scf"
    pseudo_dir  = "."
    wf_collect  = .TRUE.
    wfcdir      = "./"
/

&SYSTEM
    degauss                   =  1.00000e-02
    ecutrho                   =  400
    ecutwfc                   =  5.00000e+01
    ibrav                     = 0
    nat                       = 32
    nspin                     = 2
    ntyp                      = 2
    occupations               = "smearing"
    smearing                  = "marzari-vanderbilt"
    starting_magnetization(1) =   2.9411764706d-01
    starting_magnetization(2) =   3.3333333333d-01
/

&ELECTRONS
    conv_thr         =  1.00000e-04
    electron_maxstep = 200
    mixing_beta      = 0.05
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
/

K_POINTS {automatic}
4 4 4 0 0 0

CELL_PARAMETERS {angstrom}
        6.9800000000         0.0000000000         0.0000000000
        0.0000000000         6.9800000000         0.0000000000
        0.0000000000         0.0000000000         6.9800000000
ATOMIC_SPECIES
Mn 54.9380 mn_pbe_v1.5.uspp.F.UPF
Co 58.9331 Co.pbe-spn-rrkjus_psl.0.3.1.UPF
ATOMIC_POSITIONS {angstrom}
Mn   3.513314962         0.000000000         0.000000000
Mn   5.269972444         5.269972444         3.513314962
Mn   3.513314962         5.269972444         5.269972444
Mn   3.513314962         3.513314962         3.513314962
Mn   5.269972444         5.269972444         0.000000000
Mn   5.269972444         3.513314962         1.756657481
Mn   3.513314962         5.269972444         1.756657481
Mn   3.513314962         3.513314962         0.000000000
Mn   5.269972444         1.756657481         3.513314962
Mn   5.269972444         0.000000000         5.269972444
Mn   0.000000000         0.000000000         0.000000000
Mn   1.756657481         5.269972444         3.513314962
Mn   1.756657481         3.513314962         5.269972444
Mn   0.000000000         5.269972444         1.756657481
Mn   0.000000000         1.756657481         1.756657481
Mn   1.756657481         0.000000000         1.756657481
Mn   1.756657481         1.756657481         0.000000000
Mn   0.000000000         0.000000000         3.513314962
Mn   1.756657481         0.000000000         5.269972444
Mn   1.756657481         1.756657481         3.513314962
Mn   0.000000000         3.513314962         0.000000000
Mn   1.756657481         3.513314962         1.756657481
Mn   1.756657481         5.269972444         0.000000000
Mn   0.000000000         3.513314962         3.513314962
Co   3.513314962         1.756657481         5.269972444
Co   0.000000000         5.269972444         5.269972444
Co   3.513314962         0.000000000         3.513314962
Co   5.269972444         1.756657481         0.000000000
Co   5.269972444         0.000000000         1.756657481
Co   0.000000000         1.756657481         5.269972444
Co   3.513314962         1.756657481         1.756657481
Co   5.269972444         3.513314962         5.269972444


regards
Guru


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