[QE-users] Magneto-crystalline Anisotropy

[Muhydeen Olakunle Adelani]

Dear  QE users,

Am running a calculation on Magnetocrystalline  Anisotropy with  Fe3Ga for
three structures DO3, LI2 and B2. My input file works well with LI2
structure but when I started with DO3 structure I observed a big difference
between total magnetization, absolute magnetization and estimated scf
values after days of iteration.

Please help me with this.

Thanks.

Below are my input file and part of output file
&control
    calculation='scf'
    restart_mode='from_scratch',
    pseudo_dir = './pseudo/',
    outdir='./tmp/'
    prefix='D03_scf'
    tprnfor = .true.,
    disk_io='low',
    wf_collect = .true.,
/
 &system
    ibrav=6,
    celldm(1)= 7.741830
    celldm(3)=1.414213
    nat=8,
    ntyp=2,
    noncolin=.true.
    lspinorb=.true.
    starting_magnetization(1)=0.7
    angle1(1)=0.0
    angle2(1)=0
    ecutwfc=110
    ecutrho =1100
    occupations='smearing',
    smearing='methfessel-paxton',
    degauss=0.05

 /
 &electrons
    conv_thr = 1.0d-10,
    mixing_beta = 0.2,
    electron_maxstep=500,

/

ATOMIC_SPECIES
Fe   55.845 Fe.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
Ga   69.723 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS crystal
Fe 0.0  0.0  0.0
Ga 0.5  0.5  0.0
Fe 0.0  0.5  0.25
Fe 0.5  0.0  0.25
Ga 0.0  0.0  0.5
Fe 0.5  0.5  0.5
Fe 0.0  0.5  0.75
Fe 0.5  0.0  0.75

K_POINTS automatic
51 51 4  0 0 0

*PART OF OUTPUT FILE*
iteration # 50     ecut=   110.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.96E-03,  avg # of iterations =  3.0

     negative rho (up, down):  0.000E+00 6.678E-01

     total cpu time spent up to now is   105927.8 secs

     total energy              =   -1470.29057086 Ry
     Harris-Foulkes estimate   =   -2426.92762749 Ry
     estimated scf accuracy    < 7069666.88282150 Ry

     total magnetization       =    -0.00     0.00    -1.90 Bohr mag/cell
     absolute magnetization    =  8002.67 Bohr mag/cell

     iteration # 51     ecut=   110.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.96E-03,  avg # of iterations =  4.0

     negative rho (up, down):  5.126E-01 4.346E-01

     total cpu time spent up to now is   108144.6 secs

     total energy              =   -1522.97198512 Ry
     Harris-Foulkes estimate   =   -2008.23792057 Ry
     estimated scf accuracy    < 6389464.45281268 Ry

     total magnetization       =     0.00     0.00    -1.46 Bohr mag/cell
     absolute magnetization    =  7631.66 Bohr mag/cell
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