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 <[email protected]> per conto di Jibiao Li <[email protected]> Inviato: giovedì 17 novembre 2022 06:54 A: users <[email protected]> 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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