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spin spiral calculation not converge Date: 2021/05/25 05:54 Name: mani Dear all, I do spin calculations with spin-spirals (GdNiBi), but with cycles above 2000, convergence does not occur in the calculations. I also changed the mixing parameters but no difference was made. My input file contains this scf information: # # SCF or Electronic System1 # scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization nc # On|Off|NC scf.Generalized.Bloch on scf.Constraint.NC.Spin on # on|off, default=off scf.Constraint.NC.Spin.v 1 # default=0.0(eV) scf.SpinOrbit.Coupling off # On|Off, default=off scf.ElectronicTemperature 500.0 # default=300 (K) scf.energycutoff 300.0 # default=150 (Ry) scf.maxIter 1000 # default=40 scf.EigenvalueSolver Band # Recursion|Cluster|Band scf.Kgrid 6 6 6 # means n1 x n2 x n3 scf.Mixing.Type rmm-diish # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Init.Mixing.Weight 0.0050 # default=0.30 scf.Min.Mixing.Weight 0.0010 # default=0.001 scf.Max.Mixing.Weight 0.1000 # default=0.40 scf.Mixing.History 50 # default=5 scf.Mixing.StartPulay 50 # default=6 scf.Mixing.EveryPulay 1 # default=5 scf.Mixing.Control.Temp off # default=off scf.criterion 1.0e-7 # default=1.0e-6 (Hartree) scf.lapack.dste dstegr . . . *********************************************************** *********************************************************** SCF history at MD= 1 *********************************************************** *********************************************************** SCF= 1 NormRD= 1.000000000000 Uele= -47.368171103451 SCF= 2 NormRD= 4.381668028658 Uele= -47.357407979097 SCF= 3 NormRD= 4.367268530874 Uele= -46.364399792143 SCF= 4 NormRD= 1.731135497098 Uele= -47.084500944120 SCF= 5 NormRD= 220.465778759916 Uele= -64.057661529656 SCF= 6 NormRD= 253.130155803484 Uele= -45.853811238345 SCF= 7 NormRD= 26.761527489330 Uele= -46.189110114791 SCF= 8 NormRD= 11.615845967782 Uele= -46.343239104273 SCF= 9 NormRD= 8.631137073141 Uele= -46.454476581706 SCF= 10 NormRD= 6.072197841070 Uele= -46.541260019197 . . SCF= 990 NormRD= 1.009978252843 Uele= -53.867362086491 SCF= 991 NormRD= 0.831836831719 Uele= -53.837788507492 SCF= 992 NormRD= 0.683725111925 Uele= -53.891233030016 SCF= 993 NormRD= 0.760210067355 Uele= -53.907374912025 SCF= 994 NormRD= 0.621589516903 Uele= -53.878540074896 SCF= 995 NormRD= 0.620553343076 Uele= -53.946678096041 SCF= 996 NormRD= 0.485494896175 Uele= -53.897017471396 SCF= 997 NormRD= 0.460966272431 Uele= -53.840932385379 SCF= 998 NormRD= 0.411332225076 Uele= -53.833382202758 SCF= 999 NormRD= 0.421610746633 Uele= -53.842534910004 SCF= 1000 NormRD= 0.385568818139 Uele= -53.860931857578 What characteristics should be considered for convergence in the generalized Bloch method? I would be grateful if you could guide me in this problem. Regards, mani

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