Dear all, Does SOC (spin-orbit coupling) conflict with HSE06 in pwscf? SOC is ok! HSE06 is also OK! But when combining SOC and HSE06, the calculation stop at EXX calculation! This is my input file:
&control verbosity='default' ! 'high'|'low'|'minimal' restart_mode='from_scratch' ! 'from_scratch'|'restart' prefix='PbTe' pseudo_dir='./' outdir='./tmp' calculation = 'scf' / &system ibrav=0 nat= 2 ntyp= 2 ecutwfc = 35.0, ecutrho = 140.0 ! ecutrho (4-12*ecutwfc)! occupations='fixed' ! 'tetrahedra'|'smearing'|'fixed'| nbnd= 16 ! number of bands, need special !+++++ DFT Hybride functional +++++ input_dft='hse', nqx1 = 1, nqx2 = 1, nqx3 = 1 exxdiv_treatment='g-b' ! yukawa,erfc_simple,vcut_ws,vcut_spheric,none x_gamma_extrapolation = .true. ! if cut_ws or vcut_spheric, = .false. !exx_fraction =0.25, screening_parameter=0.16 !see Modules/func.f90 lspinorb=.true. noncolin=.true. / &electrons diagonalization='david' ! 'cg'|'-ndiag N' electron_maxstep=300 conv_thr = 1.0e-8 mixing_mode='plain' ! 'TF'|'local-TF' mixing_beta = 0.5 mixing_ndim=8 adaptive_thr=.true. ! use for EXX conv_thr_init=1.d-3 ! use for EXX conv_thr_multi=1.d-1 ! use for EXX / ATOMIC_SPECIES Pb 207.200 Pb.rel-pbe-nc.UPF Te 127.600 Te.rel-pbe-nc.UPF ATOMIC_POSITIONS {crystal} Pb 0.0000000000000 0.0000000000000 0.0000000000000 Te 0.5000000000000 0.5000000000000 0.0000000000000 K_POINTS {automatic} !gamma,crystal_b 4 4 4 0 0 0 CELL_PARAMETERS {cubic} 6.104762563 6.104762563 0.000000000 6.104762563 -6.104762563 0.000000000 6.104762563 0.000000000 6.104762563 Best regards, Longhua Li 2011-08-23 ---------------------------------------- foursea at 163.com