[QE-users] R: Why I can not reproduce ferromagnetic fcc Ni in QE 7.1

[Ramesh Kumar Kamadurai]

Dear Jibaio Li
Please check your crystallographic  parameters carefully. You have used the
lattice parameter value of FCC Ni but followed ibrav = 1 and your atom
positions are also not correct. Delete first 3 atoms and change ibrav =2
and confirm the structure with vesta or xcrysden before carrying out the
Calculation.
Regards
Ramesh
Asst. Professor
GITAM University
India

On Thu, Nov 17, 2022 at 2:22 PM Pietro Davide Delugas <pdelugas at sissa.it>
wrote:

> hello
> you may have a look at this tutorial.
>
>
> https://gitlab.com/QEF/materials-for-max-qe2021-online-school/-/archive/master/materials-for-max-qe2021-online-school-master.tar.gz?path=Day-7
>
> Exercise 3 deals with fcc Ni.
> Hope it can be useful
> Pietro
>
> ------------------------------
> *Da:* users <users-bounces at lists.quantum-espresso.org> per conto di
> Jibiao Li <jibiaoli at foxmail.com>
> *Inviato:* giovedì 17 novembre 2022 06:54
> *A:* users <users at lists.quantum-espresso.org>
> *Oggetto:* [QE-users] Why I can not reproduce ferromagnetic fcc Ni in QE
> 7.1
>
> Dear all,
>
> I try to perform vc-relax calculations for simple fcc Ni structure, but qe
> gave a nonmagnetic state in the relaxed outcome, with nearly zero magnetic
> moments for all atoms. Is it a well-known problem or simply incorrect input
> of my calculations?
>
>      Magnetic moment per site  (integrated on atomic sphere of radius R)
>      atom   1 (R=0.248)  charge= 15.9059  magn=  0.0003
>      atom   2 (R=0.248)  charge= 15.9059  magn=  0.0003
>      atom   3 (R=0.248)  charge= 15.9059  magn=  0.0003
>      atom   4 (R=0.248)  charge= 15.9057  magn= -0.0012
>
> Can anyone tell me how to get a ferromagnetic structure for fcc Ni in QE
> 7.1?
>
> Jibiao Li
>
> Department of Materials Science and Engineering
>
> Yangtze Normal University
>
> Juxian Avenue 16, Fuling, Chongqing, China 408100
>
> Scopus Research ID: 54944118000
> <https://www.scopus.com/authid/detail.uri?authorId=54944118000>
>
> Web of Science Research ID: F-1905-2016
> <https://publons.com/researcher/2283103/jibiao-li/>
>
>  &CONTROL
>                  calculation = 'vc-relax' ,
>                 restart_mode = 'from_scratch' ,
>                       outdir = './' ,
>                   pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,
>                       prefix = 'bulk' ,
>                        nstep = 99 ,
>  /
>  &SYSTEM
>                        ibrav = 1,
>                    celldm(1) = 6.58,
>                          nat = 4,
>                         ntyp = 1,
>                      ecutwfc = 49 ,
>                      ecutrho = 451 ,
>                    input_dft = 'sla+pw+ggx+vdw1' ,
>                  occupations = 'smearing' ,
>                      degauss = 0.02D0 ,
>                     smearing = 'methfessel-paxton' ,
>        nspin = 2,
>    starting_magnetization(1) = 0.6,
>  /
>  &ELECTRONS
>             electron_maxstep = 299,
>                  mixing_beta = 0.2D0 ,
>              diagonalization = 'david' ,
>  /
>  &IONS
>                 ion_dynamics = 'bfgs' ,
>  /
>  &CELL
>                cell_dynamics = 'bfgs' ,
>                  cell_dofree = 'ibrav' ,
>  /
> ATOMIC_SPECIES
>    Ni   58.71  Ni.pbe-spn-kjpaw_psl.1.0.0.UPF
> ATOMIC_POSITIONS crystal
>    Ni      0.000000000    0.500000000    0.500000000
>    Ni      0.500000000    0.000000000    0.500000000
>    Ni      0.500000000    0.500000000    0.000000000
>    Ni      0.000000000    0.000000000    0.000000000    0  0  0
> K_POINTS automatic
>   9 9 9   0 0 0
>
>
> ------------------------------
>
>
> <https://publons.com/researcher/2283103/jibiao-li/>
>
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