Dear all, I could not achieve scf convergence in Sm2La2O6 (the input file is attached herewith). This was the case even after several 'restart' of the calculation with different pseudpotentials specially for 'O' atom. I guess I used well tested PAW psedu for rare earth from http://www.vlab.msi.umn.edu/resources/repaw/index.shtml I used recommended hubbard potentials and spin polarization, but no change. Generally I found convergence in (Sm,O) system to be difficult. Can you kindly let me know which parameter set-up would determine successful convergence in (Sm,O) system? Regards, Mohammed A. H. Khalafalla (PhD) Taibah University KSA
&control calculation = 'relax' , restart_mode='restart', prefix = 'pwscf' , outdir = './tmp2' , pseudo_dir = '/home/mahk/Programs/qe-6.2/pseudo' , disk_io = 'high' , etot_conv_thr = 1.0d-8 , forc_conv_thr = 1.0d-3 , verbosity='high' / &system ibrav = 0 , celldm(1) = 1.889725989 , ecutwfc = 60 , ! ecutrho = , occupations = 'smearing' , nspin=2 starting_magnetization(1)=1, starting_magnetization(2)=1, smearing = 'mv' , degauss = 0.2 , ! nosym=.true. lda_plus_u=.TRUE., lda_plus_u_kind=0, Hubbard_U(1)=9.0, Hubbard_U(2)=3.3, nat = 10 , ntyp = 3 , / &electrons conv_thr = 1.0d-8 , diagonalization = 'david' , mixing_mode = 'plain' , startingpot = 'atomic' , startingwfc = 'atomic+random' , mixing_beta = 0.2 , / &ions ion_dynamics = 'bfgs' , / &cell cell_dynamics = 'bfgs' , cell_factor = 2.0 , press = 0.0 , press_conv_thr = 1.0d-3 , / CELL_PARAMETERS alat 1.897050000 -3.285787000 0.000000000 0.000000000 0.000000000 -6.011400000 5.691150000 3.285787000 0.000000000 ATOMIC_SPECIES La 138.905 La.GGA-PBE-paw-v1.0.UPF Sm 150.36 Sm.GGA-PBE-paw-v1.0.UPF O 15.9994 O.pbe-n-kjpaw_psl.0.1.UPF ! O 15.9994 O.pbe-kjpaw.UPF ! O 15.9994 O.pbe-hgh.UPF ATOMIC_POSITIONS angstrom Sm 5.691339705 1.095152807 -1.497439740 La 3.794289705 -2.190634193 -1.497439740 La 1.897239705 -1.095152807 -4.513960260 Sm 5.691339705 -1.095152807 -4.513960260 O 7.588200000 0.000000000 -6.011400000 O 3.794100000 0.000000000 -6.011400000 O 1.896860295 -1.095152807 -2.134648140 O 5.690960295 -1.095152807 -2.134648140 O 3.793910295 -2.190634193 -3.876751860 O 5.690960295 1.095152807 -3.876751860 K_POINTS automatic 3 5 3 0 0 0
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