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

[Pietro Davide Delugas]

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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