[QE-users] Magneto-crystalline Anisotropy

[Muhydeen Olakunle Adelani]

Dear Matteo,

Thank you very much for your interest and sorry for missing the affiliation
in my previous email.

I have reduced the mixing_beta from 0.7 to 0.2 but the discrepancy still
large between the total magnetization and absolute magnetization with
estimated scf values.

Greeting.

Muhydeen
PhD Student
Centro de investigacion en Materiales Avanzados,S.C
Mexico.

El jue., 31 ene. 2019 a las 7:52, Cococcioni Matteo (<
matteo.cococcioni at epfl.ch>) escribió:

> Dear Muhydeen (please show your affiliation)
>
>
> I know nothing about the system and phases you are studying. But
> mixing_beta = 0.7 (from the piece of output) is pretty big. have you tried
> reducing it?
>
>
> Matteo
>
>
> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Muhydeen Olakunle Adelani <mo.adelani at gmail.com>
> *Sent:* 31 January 2019 10:25
> *To:* users at lists.quantum-espresso.org
> *Subject:* [QE-users] Magneto-crystalline Anisotropy
>
> 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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