[QE-users] Convergence in SCF calculation

[mabola safar]

Dear All,

I paste my input file for the SCF calculation below. The output file shows
that the iterations reaches 335 steps but the calculator still did not
converge.

This is the input file

3sp
 &control
    calculation = 'scf'
    restart_mode = 'from_scratch'
    prefix='3sp_MnBi2Te4',
    pseudo_dir = '/home/qe',
    outdir='/home/qe',
    wf_collect = .false.,
    tprnfor=.true.,
    forc_conv_thr=1.0D-5
 /
 &system
    ibrav = 0, nat = 21, ntyp = 5,
    lspinorb = .true.,
    noncolin = .true.,
    ecutwfc = 100.0,
    ecutrho = 200.0,
    nspin = 1,
    occupations = 'smearing',
    smearing = 'mv',
    degauss = 0.02,
    nosym = .false.,
    starting_magnetization(1) = 0.9,
    starting_magnetization(2) = -0.9,
    starting_magnetization(3) = 0.9,
    starting_magnetization(4) = 0.0,
    starting_magnetization(5) = 0.0,
!    constrained_magnetization = 'atomic',
    angle1(1) = 0.0,
    angle1(2) = 0.0,
    angle1(3) = 0.0,
    angle1(4) = 0.0,
    angle1(5) = 0.0,
!    lambda = 5.0
 /
 &electrons
    mixing_beta=0.2,
    electron_maxstep = 400,
    conv_thr = 1.0D-9
 /
 &ions
 /
 &cell
    cell_dynamics='none'
 /
CELL_PARAMETERS {angstrom}
  4.3338000000  0.0000000000  0.0000000000
 -2.1669000000  3.75318087852 0.0000000000
  0.0000000000  0.0000000000 59.1826680000
ATOMIC_SPECIES
Mn1 54.938 Mn.rel-pbe-spn-kjpaw_psl.0.3.1.UPF
Mn2 54.938 Mn.rel-pbe-spn-kjpaw_psl.0.3.1.UPF
Mn3 54.938 Mn.rel-pbe-spn-kjpaw_psl.0.3.1.UPF
Bi 208.98 Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
Te 127.6 Te.rel-pbe-dn-kjpaw_psl.0.2.2.UPF
ATOMIC_POSITIONS {crystal}
Mn1  0.333333333  0.666666667  0.322583180 1 1 1
Mn2  0.000000000  0.000000000  0.552999740 1 1 1
Mn3  0.666666667  0.333333333  0.783416310 1 1 1
Bi  0.666666667  0.333333333  0.385864790 1 1 1
Bi  0.000000000  0.000000000  0.259301580 1 1 1
Bi  0.666666667  0.333333333  0.489718140 1 1 1
Bi  0.000000000  0.000000000  0.846697900 1 1 1
Bi  0.333333333  0.666666667  0.616281340 1 1 1
Bi  0.333333333  0.666666667  0.720134690 1 1 1
Te  0.666666667  0.333333333  0.295642880 1 1 1
Te  0.333333333  0.666666667  0.414749810 1 1 1
Te  0.000000000  0.000000000  0.349523470 1 1 1
Te  0.000000000  0.000000000  0.460833110 1 1 1
Te  0.333333333  0.666666667  0.230416550 1 1 1
Te  0.000000000  0.000000000  0.756476010 1 1 1
Te  0.000000000  0.000000000  0.645166370 1 1 1
Te  0.666666667  0.333333333  0.875582930 1 1 1
Te  0.333333333  0.666666667  0.526059450 1 1 1
Te  0.666666667  0.333333333  0.579940040 1 1 1
Te  0.666666667  0.333333333  0.691249680 1 1 1
Te  0.333333333  0.666666667  0.810356600 1 1 1
K_POINTS {AUTOMATIC}
11 11 1 0 0 0

This is the output file

............
     iteration #333     ecut=   100.00 Ry     beta= 0.20
     Davidson diagonalization with overlap
     ethr =  1.58E-10,  avg # of iterations =  4.0

     negative rho (up, down):  5.333E-03 1.542E-03

     total cpu time spent up to now is    86026.7 secs

     total energy              =  -12505.34455324 Ry
     estimated scf accuracy    <       0.00000122 Ry

     total magnetization       =     0.00     0.00     4.94 Bohr mag/cell
     absolute magnetization    =    14.89 Bohr mag/cell

     iteration #334     ecut=   100.00 Ry     beta= 0.20
     Davidson diagonalization with overlap
     ethr =  1.58E-10,  avg # of iterations =  4.2

     negative rho (up, down):  5.333E-03 1.523E-03

     total cpu time spent up to now is    86331.7 secs

     total energy              =  -12505.34451496 Ry
     estimated scf accuracy    <       0.00000066 Ry

     total magnetization       =     0.00    -0.00     4.94 Bohr mag/cell
     absolute magnetization    =    14.89 Bohr mag/cell

     iteration #335     ecut=   100.00 Ry     beta= 0.20
     Davidson diagonalization with overlap

Would anyone please provide any suggestions on how to make the SCF
calculation converge?

Thank you very much in advance.

Kind regards,

Kieran
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