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

Jibiao Li Wed, 16 Nov 2022 21:55:07 -0800

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?


&nbsp; &nbsp; &nbsp;Magnetic moment per site&nbsp; (integrated on atomic sphere 
of radius R)
&nbsp; &nbsp; &nbsp;atom&nbsp; &nbsp;1 (R=0.248)&nbsp; charge= 15.9059&nbsp; 
magn=&nbsp; 0.0003
&nbsp; &nbsp; &nbsp;atom&nbsp; &nbsp;2 (R=0.248)&nbsp; charge= 15.9059&nbsp; 
magn=&nbsp; 0.0003
&nbsp; &nbsp; &nbsp;atom&nbsp; &nbsp;3 (R=0.248)&nbsp; charge= 15.9059&nbsp; 
magn=&nbsp; 0.0003
&nbsp; &nbsp; &nbsp;atom&nbsp; &nbsp;4 (R=0.248)&nbsp; charge= 15.9057&nbsp; 
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:&nbsp;54944118000

Web of Science Research ID:&nbsp;F-1905-2016



&nbsp;&amp;CONTROL
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;calculation = 
'vc-relax' ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; restart_mode = 
'from_scratch' ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
outdir = './' ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; pseudo_dir = 
'/home/jibiaoli/pseudo/PAW' ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
prefix = 'bulk' ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp;nstep = 99 ,
&nbsp;/
&nbsp;&amp;SYSTEM
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp;ibrav = 1,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;celldm(1) 
= 6.58,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp;nat = 4,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; ntyp = 1,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp;ecutwfc = 49 ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp;ecutrho = 451 ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;input_dft 
= 'sla+pw+ggx+vdw1' ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;occupations = 
'smearing' ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp;degauss = 0.02D0 ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; smearing 
= 'methfessel-paxton' ,
                &nbsp; &nbsp; &nbsp; &nbsp;nspin = 2,
&nbsp; &nbsp;starting_magnetization(1) = 0.6,
&nbsp;/
&nbsp;&amp;ELECTRONS
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; electron_maxstep = 299,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;mixing_beta = 
0.2D0 ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;diagonalization = 'david' ,
&nbsp;/
&nbsp;&amp;IONS
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ion_dynamics = 'bfgs' ,
&nbsp;/ 
&nbsp;&amp;CELL
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;cell_dynamics = 'bfgs' ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;cell_dofree = 
'ibrav' ,
&nbsp;/
ATOMIC_SPECIES
&nbsp; &nbsp;Ni&nbsp; &nbsp;58.71&nbsp; Ni.pbe-spn-kjpaw_psl.1.0.0.UPF&nbsp;
ATOMIC_POSITIONS crystal&nbsp;
&nbsp; &nbsp;Ni&nbsp; &nbsp; &nbsp; 0.000000000&nbsp; &nbsp; 0.500000000&nbsp; 
&nbsp; 0.500000000&nbsp; &nbsp;&nbsp;
&nbsp; &nbsp;Ni&nbsp; &nbsp; &nbsp; 0.500000000&nbsp; &nbsp; 0.000000000&nbsp; 
&nbsp; 0.500000000&nbsp; &nbsp;&nbsp;
&nbsp; &nbsp;Ni&nbsp; &nbsp; &nbsp; 0.500000000&nbsp; &nbsp; 0.500000000&nbsp; 
&nbsp; 0.000000000&nbsp; &nbsp;&nbsp;
&nbsp; &nbsp;Ni&nbsp; &nbsp; &nbsp; 0.000000000&nbsp; &nbsp; 0.000000000&nbsp; 
&nbsp; 0.000000000&nbsp; &nbsp; 0&nbsp; 0&nbsp; 0
K_POINTS automatic&nbsp;
&nbsp; 9 9 9&nbsp; &nbsp;0 0 0&nbsp;














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

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