Dear Yike Huang, I guess the problem comes from an inappropriate electronic structure. First, your system cannot be in a singlet electronic state. Second, the ground state might be different from the doublet state (even number due to the odd no. of electrons).
Both can be solved using a senseful value for starting_magnetization (eg. 1, 3 or so). If still not correct, try a greater value and let QE converge to the ground state. Consider whether the default value for nspin is OK for you or not. Hope this helps, Tamas PS: You may see a surprising no. of alpha and beta electrons near the beginning of your output file (that you obtained via your enclosed input file). On Tue, Sep 8, 2020 at 11:30 AM <[email protected]> wrote: > > Greetings, QE users and experts, > > I try to relax a seven-layer Ir slab at gamma point with 15 Angstrom high > vacuum added along z-axis, bottom four layers are fixed and top three layers > are allowed to relax. However, after relaxation, I find top two layers almost > depart from the bottom five layers. Is there something wrong with my input > script? I also perform the same calculation on other elements such as Au, Pt > and Pd, but problem only emerges in Ir-system. > > I attach my input script in the following, any suggestions will be > appreciated. > > ----------------------------------- > > &CONTROL > calculation = 'relax' > outdir = './Ir7_slab_relax_spin_polarized/' > prefix = 'opt' > pseudo_dir = './' > restart_mode = 'from_scratch' > tprnfor = .TRUE. > wf_collect = .TRUE. > / > > > &SYSTEM > degauss = 0.002 > ecutwfc = 60 > > ecutrho = 600 > ibrav = 0 > nat = 7 > ntyp = 1 > occupations = 'smearing' > / > > > &ELECTRONS > electron_maxstep = 100 > mixing_beta = 0.5 > scf_must_converge = .TRUE. > / > > > ATOMIC_SPECIES > Ir 192.22 Ir_pbe_v1.2.uspp.F.UPF > > > K_POINTS {GAMMA} > > > CELL_PARAMETERS {angstrom} > 2.7351000000 0.0000000000 0.0000000000 > -1.3675500000 2.3686660819 0.0000000000 > 0.0000000000 0.0000000000 28.3994000000 > > > ATOMIC_POSITIONS {angstrom} > Ir 0 0 0 0 0 0 > Ir 1.3675636755 0.789547465077 2.233328816 0 0 0 > Ir -1.36754999994e-05 1.57911861681 4.466373638 0 0 0 > Ir 0 0 6.699702454 0 0 0 > Ir 1.3675636755 0.789547465077 8.93303127 > Ir -1.36754999994e-05 1.57911861681 11.166076092 > Ir 0 0 13.399404908 > > > > ________________________________ > > Yike Huang, PhD candidate. > > Dalian Institute of Chemical Physics, CAS, China. > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
