[QE-users] Non-colinear magnetism of alpha-Manganese

[Mashroor Nitol]

Dear QE users:

I tried to do SCF calculation for non-colinear magnetism in alpha
manganese. Even after 300 iteration SCf is not converging. I used both
ultra soft and PAW pseudo-potential but the problem remains same.  It would
be really helpful if someone shares some in sight. (Output file is attached)
[image: Mn.scf_279.png]

The input file:
&CONTROL
    calculation = "scf"
    prefix      = "mn"
    pseudo_dir  = "./pseudo"
    tprnfor     = .TRUE.
    tstress     = .TRUE.
/

&SYSTEM
    angle1(1)                 =  1.79710e+02
    angle2(1)                 = -1.35000e+02
    degauss                   =  1.00000e-02
    ecutrho                   =  7.02000e+02
    ecutwfc                   =  5.70000e+01
    ibrav                     = 0
    nat                       = 29
    noncolin                  = .TRUE.
    ntyp                      = 1
    occupations               = "smearing"
    smearing                  = "gaussian"
    starting_magnetization(1) =  2.79004e+00
/

&ELECTRONS
    conv_thr         =  1.00000e-06
    electron_maxstep = 500
    mixing_beta      =  4.00000e-01
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
/

K_POINTS {automatic}
 2  2  2  0 0 0

ATOMIC_SPECIES
Mn     54.93805  Mn.pbe-spn-kjpaw_psl.0.3.1.UPF

ATOMIC_POSITIONS {crystal}
Mn      0.00000000000000   0.00000000000000   0.00000000000000  ! // Mn
Mn      0.63574000000000   0.63574000000000   0.63574000000000  ! // Mn
Mn      0.00000000000000   0.00000000000000  -0.63574000000000  ! // Mn
Mn      0.00000000000000  -0.63574000000000   0.00000000000000  ! // Mn
Mn     -0.63574000000000   0.00000000000000   0.00000000000000  ! // Mn
Mn      0.19236000000000   0.19236000000000  -0.17916000000000  ! // Mn
Mn      0.37152000000000   0.37152000000000   0.17916000000000  ! // Mn
Mn     -0.37152000000000  -0.19236000000000   0.00000000000000  ! // Mn
Mn     -0.19236000000000  -0.37152000000000   0.00000000000000  ! // Mn
Mn     -0.17916000000000   0.19236000000000   0.19236000000000  ! // Mn
Mn      0.17916000000000   0.37152000000000   0.37152000000000  ! // Mn
Mn      0.00000000000000  -0.37152000000000  -0.19236000000000  ! // Mn
Mn      0.00000000000000  -0.19236000000000  -0.37152000000000  ! // Mn
Mn      0.19236000000000  -0.17916000000000   0.19236000000000  ! // Mn
Mn      0.37152000000000   0.17916000000000   0.37152000000000  ! // Mn
Mn     -0.19236000000000   0.00000000000000  -0.37152000000000  ! // Mn
Mn     -0.37152000000000   0.00000000000000  -0.19236000000000  ! // Mn
Mn      0.67751000000000   0.67751000000000   1.28588000000000  ! // Mn
Mn     -0.60837000000000  -0.60837000000000  -1.28588000000000  ! // Mn
Mn      0.60837000000000  -0.67751000000000   0.00000000000000  ! // Mn
Mn     -0.67751000000000   0.60837000000000   0.00000000000000  ! // Mn
Mn      1.28588000000000   0.67751000000000   0.67751000000000  ! // Mn
Mn     -1.28588000000000  -0.60837000000000  -0.60837000000000  ! // Mn
Mn      0.00000000000000   0.60837000000000  -0.67751000000000  ! // Mn
Mn      0.00000000000000  -0.67751000000000   0.60837000000000  ! // Mn
Mn      0.67751000000000   1.28588000000000   0.67751000000000  ! // Mn
Mn     -0.60837000000000  -1.28588000000000  -0.60837000000000  ! // Mn
Mn     -0.67751000000000   0.00000000000000   0.60837000000000  ! // Mn
Mn      0.60837000000000   0.00000000000000  -0.67751000000000  ! // Mn

CELL_PARAMETERS (angstrom)
  -4.45550000000000   4.45550000000000   4.45550000000000
   4.45550000000000  -4.45550000000000   4.45550000000000
   4.45550000000000   4.45550000000000  -4.45550000000000

Thanks,
Mash
________________

*Mashroor Shafat Nitol*
Graduate Research Assistant
Center of Advanced Vehicular System
Mississippi State University
Starkville, MS 39759
Contact: 210-986-7308
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