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Optimization NOT converged when calculation wannier function Date: 2015/03/26 17:28 Name: huei chen Dear All: Atoms.Number 5 Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU <Atoms.SpeciesAndCoordinates 1 Ca 0.50000000000000 0.50000000000000 0.50000000000000 8.0 7.0 45.0 45.0 45.0 45.0 0 off 2 Ba 0.00000000000000 0.00000000000000 0.00000000000000 5.0 5.0 45.0 45.0 45.0 45.0 0 off 3 O 0.50000000000000 0.50000000000000 0.00000000000000 3.0 3.0 45.0 45.0 45.0 45.0 0 off 4 O 0.50000000000000 0.00000000000000 0.50000000000000 3.0 3.0 45.0 45.0 45.0 45.0 0 off 5 O 0.00000000000000 0.50000000000000 0.50000000000000 3.0 3.0 45.0 45.0 45.0 45.0 0 off Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit AU # Ang|AU <Atoms.UnitVectors 8.24 0.0 0.0 0.0 8.24 0.0 0.0 0.0 8.24 Atoms.UnitVectors> # # SCF or Electronic System # scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization NC # On|Off|NC scf.SpinOrbit.Coupling on # On|Off, default=off scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 250.0 # default=150 (Ry) scf.maxIter 150 # default=40 scf.EigenvalueSolver band # DC|GDC|Cluster|Band scf.Kgrid 7 7 7 # means n1 x n2 x n3 scf.Generation.Kpoint regular # regular|MP scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Init.Mixing.Weight 0.20 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.500 # default=0.40 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 7 # default=6 scf.Mixing.EveryPulay 1 # default=6 scf.criterion 1.0e-7 # default=1.0e-6 (Hartree) scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx # # 1D FFT # 1DFFT.NumGridK 900 # default=900 1DFFT.NumGridR 900 # default=900 1DFFT.EnergyCutoff 3600.0 # default=3600 (Ry) # # SCF Order-N # orderN.HoppingRanges 4.0 # default=5.0 (Ang) orderN.NumHoppings 1 # default=2 # # MD or Geometry Optimization # MD.Type opt # Nomd|Constant_Energy_MD|Opt MD.maxIter 1 # default=1 MD.TimeStep 1 # default=0.5 (fs) MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr) # # Band dispersion # Band.dispersion on # on|off, default=off # if <Band.KPath.UnitCell does not exist, # the reciprical lattice vector is employed. Band.Nkpath 5 <Band.kpath 25 0.0 0.0 0.0 0.5 0.5 0.0 G M 25 0.5 0.5 0.0 0.5 0.0 0.0 M X 25 0.5 0.0 0.0 0.0 0.0 0.0 X G 25 0.0 0.0 0.0 0.5 0.5 0.5 G R 25 0.5 0.5 0.5 0.5 0.0 0.0 R X Band.kpath> # # Generation of Wannier functions # Wannier.Func.Calc on Wannier.Func.Num 24 Wannier.Outer.Window.Bottom -10.0 Wannier.Outer.Window.Top 5.0 Wannier.Inner.Window.Bottom 0.0 Wannier.Inner.Window.Top 0.0 Wannier.Initial.Guess on Wannier.Initial.Projectors.Unit FRAC # AU, ANG or FRAC <Wannier.Initial.Projectors Bapro-s 0.0 0.0 0.0 0.0 0.0 1.0 1.0 0.0 0.0 Bapro-p 0.0 0.0 0.0 0.0 0.0 1.0 1.0 0.0 0.0 Bipro-s 0.5 0.5 0.5 0.0 0.0 1.0 1.0 0.0 0.0 Bipro-p 0.5 0.5 0.5 0.0 0.0 1.0 1.0 0.0 0.0 Opro-s 0.5 0.0 0.5 0.0 0.0 1.0 1.0 0.0 0.0 Opro-p 0.5 0.0 0.5 0.0 0.0 1.0 1.0 0.0 0.0 Bapro-s 0.0 0.0 0.0 0.0 0.0 1.0 1.0 0.0 0.0 Bapro-p 0.0 0.0 0.0 0.0 0.0 1.0 1.0 0.0 0.0 Bipro-s 0.5 0.5 0.5 0.0 0.0 1.0 1.0 0.0 0.0 Bipro-p 0.5 0.5 0.5 0.0 0.0 1.0 1.0 0.0 0.0 Opro-s 0.5 0.0 0.5 0.0 0.0 1.0 1.0 0.0 0.0 Opro-p 0.5 0.0 0.5 0.0 0.0 1.0 1.0 0.0 0.0 Wannier.Initial.Projectors> Wannier.Kgrid 6 6 6 Wannier.MaxShells 12 Wannier.Function.Plot.SuperCells 1 1 1 # default=0 0 0 Wannier.Interpolated.Bands on # on|off, default=off Wannier.Function.Plot on # on|off, default=off Wannier.Function.Plot.SuperCells 1 1 1 # default=0 0 0 Wannier.Dis.Mixing.Para 0.3 Wannier.Dis.Conv.Criterion 1e-10 Wannier.Dis.SCF.Max.Steps 10000 output The component of spread function is: Omega_I=121.616894823050 Omega_D=22.973551632000 Omega_OD=398.475808842996 Total_Omega=543.066255298045575728 | SD 199 | 1.59746615E+03 | 1.20416377E+00 |-2.42014370E-01| ---> CONV | SD 199 | 121.61689482 | 22.97355163 | 398.47580884 | 543.06625530 | ---> SPRD SD 200 ------------------------------------------------------------------------> CENT Center of Wannier Function (Angs) | Spread (Angs^2) WF 1 ( 0.04999062,-0.04885346,-0.02024827) | 39.63097207 --->CENT WF 2 (-0.02668008, 0.00853563, 0.01746566) | 25.01297249 --->CENT WF 3 (-0.15855617, 0.03605935, 0.00064250) | 24.90710341 --->CENT WF 4 ( 0.05764193,-0.01265832, 0.05139686) | 24.74496694 --->CENT WF 5 ( 2.18614408, 2.17643706, 2.18616796) | 28.57648664 --->CENT WF 6 ( 2.17784033, 2.19092946, 2.19477445) | 17.15829701 --->CENT WF 7 ( 2.11826403, 2.18130339, 2.20095585) | 19.17040645 --->CENT WF 8 ( 2.18459433, 2.18639448, 2.17612526) | 17.10526860 --->CENT WF 9 ( 2.20476955,-0.01569861, 2.42011842) | 29.33588722 --->CENT WF 10 ( 2.17981633, 0.00009446, 2.18027039) | 4.87001936 --->CENT WF 11 ( 2.14362095, 0.03545354, 2.16485830) | 36.12628806 --->CENT WF 12 ( 2.18060620,-0.00049887, 2.18017766) | 4.89211910 --->CENT WF 13 ( 0.06270149, 0.05390192,-0.03625149) | 39.57341902 --->CENT WF 14 (-0.01980527, 0.01536204, 0.00035295) | 24.90524895 --->CENT WF 15 (-0.08063497, 0.06925712, 0.00087522) | 24.66265066 --->CENT WF 16 ( 0.03018804,-0.00362597,-0.06861722) | 24.90292090 --->CENT WF 17 ( 2.19432864, 2.18310683, 2.17146606) | 28.60865448 --->CENT WF 18 ( 2.18083974, 2.16642285, 2.16581474) | 17.20127932 --->CENT WF 19 ( 2.09475738, 2.18084010, 2.15290267) | 19.18554752 --->CENT WF 20 ( 2.16790056, 2.17370645, 2.18054269) | 17.11541988 --->CENT WF 21 ( 2.17903432, 0.02207659, 1.94999710) | 29.33435565 --->CENT WF 22 ( 2.17968236,-0.00100432, 2.18026263) | 4.87038583 --->CENT WF 23 ( 2.16919588,-0.02555814, 2.19454537) | 36.06320089 --->CENT WF 24 ( 2.18093046,-0.00007128, 2.18045860) | 4.88182620 --->CENT Total Center (34.63717072,17.57191231,34.82505435) sum_spread 542.83569663 --->CENT The component of spread function is: Omega_I=121.616894823050 Omega_D=22.949945569218 Omega_OD=398.268856239617 Total_Omega=542.835696631884729868 | SD 200 | 1.68306271E+03 | 1.26868612E+00 |-2.30558666E-01| ---> CONV | SD 200 | 121.61689482 | 22.94994557 | 398.26885624 | 542.83569663 | ---> SPRD **************************** WARNING ***************************** ---> CONV Optimization NOT converged, please try again. ---> CONV **************************** WARNING ***************************** ---> CONV **************************** WARNING ***************************** ---> SPRD Optimization NOT converged, please try again. ---> SPRD **************************** WARNING ***************************** ---> SPRD The OpenMX job completes at: Thu Mar 26 15:53:56 CST 2015

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