Convergence Issue: Very High Value of Uele |
- Date: 2016/08/09 13:34
- Name: Nikhil
- Dear all,
I am new in openmx. I have successfully reproduced some reported data using 3.8 version. Now I moved on new system. I am doing calculation of B ribbon. Initially I took single unit cell then it was telling the following error:
The length between atomA=5 and atomB=2 is too short for the transport calculation. distance=12.661164 rcutA=7.000000 rcutB=7.000000
PAOs of lead atoms can overlap only to the next nearest region.
Then I double the size of my unit cell, this error removes but it gives very high value of Uele and the it is taking too much time.
My input file is (for left lead):
# # File Name #
System.CurrrentDirectory ./ # default=./ System.Name lead-l-lbnr level.of.stdout 1 # default=1 (1-3) level.of.fileout 0 # default=1 (0-2)
# # Definition of Atomic Species #
Species.Number 2 <Definition.of.Atomic.Species B B7.0-s3p3d2 B_PBE13 H H5.0-s2 H_PBE13 Definition.of.Atomic.Species>
NEGF.output_hks true NEGF.filename.hks lead-l-lbnr.hks
# # Atoms #
Atoms.Number 149 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU <Atoms.SpeciesAndCoordinates 1 B 0.000000 0.000000 0.000000 2.000000 1.000000 2 B 0.000000 1.675000 0.000000 2.000000 1.000000 3 B -1.450593 0.837500 0.000000 2.000000 1.000000 4 B -1.450593 -0.837500 0.000000 2.000000 1.000000 5 B -1.450593 2.512500 0.000000 2.000000 1.000000 6 B -1.450593 4.187500 0.000000 2.000000 1.000000 7 B 0.000000 3.350000 0.000000 2.000000 1.000000 8 B 2.901185 0.000000 0.000000 2.000000 1.000000 9 B 2.901185 1.675000 0.000000 2.000000 1.000000 10 B 1.450593 0.837500 0.000000 2.000000 1.000000 11 B 1.450593 2.512500 0.000000 2.000000 1.000000 12 B 2.901185 3.350000 0.000000 2.000000 1.000000 13 B 5.802370 0.000000 0.000000 2.000000 1.000000 14 B 4.351778 0.837500 0.000000 2.000000 1.000000 15 B 4.351778 -0.837500 0.000000 2.000000 1.000000 16 B 4.351778 2.512500 0.000000 2.000000 1.000000 17 B 4.351778 4.187500 0.000000 2.000000 1.000000 18 B 5.802370 3.350000 0.000000 2.000000 1.000000 19 B 8.703555 0.000000 0.000000 2.000000 1.000000 20 B 7.252963 0.837500 0.000000 2.000000 1.000000 21 B 7.252963 -0.837500 0.000000 2.000000 1.000000 22 B 7.252963 2.512500 0.000000 2.000000 1.000000 23 B 7.252963 0.837500 0.000000 2.000000 1.000000 24 B 7.252963 4.187500 0.000000 2.000000 1.000000 25 B 8.703555 1.675000 0.000000 2.000000 1.000000 26 B 8.703555 3.350000 0.000000 2.000000 1.000000 27 B 11.604740 0.000000 0.000000 2.000000 1.000000 28 B 11.604740 1.675000 0.000000 2.000000 1.000000 29 B 10.154148 0.837500 0.000000 2.000000 1.000000 30 B 10.154148 2.512500 0.000000 2.000000 1.000000 31 B 11.604740 3.350000 0.000000 2.000000 1.000000 32 B 14.505925 0.000000 0.000000 2.000000 1.000000 33 B 13.055333 0.837500 0.000000 2.000000 1.000000 34 B 13.055333 -0.837500 0.000000 2.000000 1.000000 35 B 13.055333 2.512500 0.000000 2.000000 1.000000 36 B 14.505925 3.350000 0.000000 2.000000 1.000000 37 B 0.000000 5.025000 0.000000 2.000000 1.000000 38 B 0.000000 6.700000 0.000000 2.000000 1.000000 39 B -1.450593 5.862500 0.000000 2.000000 1.000000 40 B -1.450593 7.537500 0.000000 2.000000 1.000000 41 B -1.450593 9.212500 0.000000 2.000000 1.000000 42 B 0.000000 8.375000 0.000000 2.000000 1.000000 43 B 2.901185 5.025000 0.000000 2.000000 1.000000 44 B 2.901185 6.700000 0.000000 2.000000 1.000000 45 B 1.450593 5.862500 0.000000 2.000000 1.000000 46 B 1.450593 7.537500 0.000000 2.000000 1.000000 47 B 2.901185 8.375000 0.000000 2.000000 1.000000 48 B 5.802370 5.025000 0.000000 2.000000 1.000000 49 B 4.351778 5.862500 0.000000 2.000000 1.000000 50 B 4.351778 7.537500 0.000000 2.000000 1.000000 51 B 4.351778 9.212500 0.000000 2.000000 1.000000 52 B 5.802370 8.375000 0.000000 2.000000 1.000000 53 B 8.703555 5.025000 0.000000 2.000000 1.000000 54 B 8.703555 6.700000 0.000000 2.000000 1.000000 55 B 7.252963 5.862500 0.000000 2.000000 1.000000 56 B 7.252963 7.537500 0.000000 2.000000 1.000000 57 B 7.252963 9.212500 0.000000 2.000000 1.000000 58 B 8.703555 8.375000 0.000000 2.000000 1.000000 59 B 11.604740 5.025000 0.000000 2.000000 1.000000 60 B 11.604740 6.700000 0.000000 2.000000 1.000000 61 B 10.154148 5.862500 0.000000 2.000000 1.000000 62 B 10.154148 7.537500 0.000000 2.000000 1.000000 63 B 11.604740 8.375000 0.000000 2.000000 1.000000 64 B 14.505925 5.025000 0.000000 2.000000 1.000000 65 B 13.055333 4.187500 0.000000 2.000000 1.000000 66 B 13.055333 5.862500 0.000000 2.000000 1.000000 67 B 13.055333 7.537500 0.000000 2.000000 1.000000 68 B 14.505925 8.375000 0.000000 2.000000 1.000000 69 B 0.000000 10.050000 0.000000 2.000000 1.000000 70 B 0.000000 11.725000 0.000000 2.000000 1.000000 71 B -1.450593 10.887500 0.000000 2.000000 1.000000 72 B -1.450593 12.562500 0.000000 2.000000 1.000000 73 B -1.450593 14.237500 0.000000 2.000000 1.000000 74 B 0.000000 13.400000 0.000000 2.000000 1.000000 75 B 2.901185 10.050000 0.000000 2.000000 1.000000 76 B 2.901185 11.725000 0.000000 2.000000 1.000000 77 B 1.450593 10.887500 0.000000 2.000000 1.000000 78 B 1.450593 12.562500 0.000000 2.000000 1.000000 79 B 2.901185 13.400000 0.000000 2.000000 1.000000 80 B 5.802370 10.050000 0.000000 2.000000 1.000000 81 B 4.351778 10.887500 0.000000 2.000000 1.000000 82 B 4.351778 12.562500 0.000000 2.000000 1.000000 83 B 4.351778 14.237500 0.000000 2.000000 1.000000 84 B 5.802370 13.400000 0.000000 2.000000 1.000000 85 B 8.703555 10.050000 0.000000 2.000000 1.000000 86 B 8.703555 11.725000 0.000000 2.000000 1.000000 87 B 7.252963 10.887500 0.000000 2.000000 1.000000 88 B 7.252963 12.562500 0.000000 2.000000 1.000000 89 B 7.252963 14.237500 0.000000 2.000000 1.000000 90 B 8.703555 13.400000 0.000000 2.000000 1.000000 91 B 11.604740 10.050000 0.000000 2.000000 1.000000 92 B 11.604740 11.725000 0.000000 2.000000 1.000000 93 B 10.154148 10.887500 0.000000 2.000000 1.000000 94 B 10.154148 12.562500 0.000000 2.000000 1.000000 95 B 11.604740 13.400000 0.000000 2.000000 1.000000 96 B 14.505925 10.050000 0.000000 2.000000 1.000000 97 B 13.055333 9.212500 0.000000 2.000000 1.000000 98 B 13.055333 10.887500 0.000000 2.000000 1.000000 99 B 13.055333 12.562500 0.000000 2.000000 1.000000 100 B 14.505925 13.400000 0.000000 2.000000 1.000000 101 B 0.000000 15.075000 0.000000 2.000000 1.000000 102 B 0.000000 16.750000 0.000000 2.000000 1.000000 103 B -1.450593 15.912500 0.000000 2.000000 1.000000 104 B -1.450593 17.587500 0.000000 2.000000 1.000000 105 B -1.450593 19.262500 0.000000 2.000000 1.000000 106 B 0.000000 18.424999 0.000000 2.000000 1.000000 107 B 2.901185 15.075000 0.000000 2.000000 1.000000 108 B 2.901185 16.750000 0.000000 2.000000 1.000000 109 B 1.450593 15.912500 0.000000 2.000000 1.000000 110 B 1.450593 17.587500 0.000000 2.000000 1.000000 111 B 2.901185 18.424999 0.000000 2.000000 1.000000 112 B 5.802370 15.075000 0.000000 2.000000 1.000000 113 B 4.351778 15.912500 0.000000 2.000000 1.000000 114 B 4.351778 17.587500 0.000000 2.000000 1.000000 115 B 4.351778 19.262501 0.000000 2.000000 1.000000 116 B 5.802370 18.424999 0.000000 2.000000 1.000000 117 B 8.703555 15.075000 0.000000 2.000000 1.000000 118 B 8.703555 16.750000 0.000000 2.000000 1.000000 119 B 7.252963 15.912500 0.000000 2.000000 1.000000 120 B 7.252963 17.587500 0.000000 2.000000 1.000000 121 B 7.252963 19.262501 0.000000 2.000000 1.000000 122 B 8.703555 18.424999 0.000000 2.000000 1.000000 123 B 11.604740 15.075000 0.000000 2.000000 1.000000 124 B 11.604740 16.750000 0.000000 2.000000 1.000000 125 B 10.154148 15.912500 0.000000 2.000000 1.000000 126 B 10.154148 17.587500 0.000000 2.000000 1.000000 127 B 11.604740 18.424999 0.000000 2.000000 1.000000 128 B 14.505925 15.075000 0.000000 2.000000 1.000000 129 B 13.055333 14.237500 0.000000 2.000000 1.000000 130 B 13.055333 15.912500 0.000000 2.000000 1.000000 131 B 13.055333 17.587500 0.000000 2.000000 1.000000 132 B 13.055333 19.262501 0.000000 2.000000 1.000000 133 B 14.505925 18.424999 0.000000 2.000000 1.000000 134 H -1.450593 -2.028500 0.000000 0.500000 0.500000 135 H 0.000000 -1.191000 0.000000 0.500000 0.500000 136 H 2.901185 -1.191000 0.000000 0.500000 0.500000 137 H 4.351778 -2.028500 0.000000 0.500000 0.500000 138 H 7.252963 -2.028500 0.000000 0.500000 0.500000 139 H 8.703555 -1.191000 0.000000 0.500000 0.500000 140 H 11.604740 -1.191000 0.000000 0.500000 0.500000 141 H 13.055333 -2.028500 0.000000 0.500000 0.500000 142 H -1.450593 20.453501 0.000000 0.500000 0.500000 143 H 0.000000 19.615999 0.000000 0.500000 0.500000 144 H 2.901185 19.615999 0.000000 0.500000 0.500000 145 H 4.351778 20.453501 0.000000 0.500000 0.500000 146 H 7.252963 20.453501 0.000000 0.500000 0.500000 147 H 8.703555 19.615999 0.000000 0.500000 0.500000 148 H 11.604740 19.615999 0.000000 0.500000 0.500000 149 H 13.055333 20.453501 0.000000 0.500000 0.500000 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang # Ang|AU <Atoms.UnitVectors 17.407111 0.000000 0.000000 0.000000 32.482001 0.000000 0.000000 0.000000 10.000000 Atoms.UnitVectors>
# # SCF or Electronic System #
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization on # On|Off|NC scf.ElectronicTemperature 500.0 # default=300 (K) scf.energycutoff 250.0 # default=150 (Ry) #scf.Ngrid 140 140 100 # about=200 (Ry) scf.maxIter 1000 # default=40 scf.EigenvalueSolver Band # DC|GDC|Cluster|Band scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr scf.Kgrid 11 1 1 # means n1 x n2 x n3 scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Kerker.factor 10.0 # default=1 scf.Init.Mixing.Weight 0.01 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.105 # default=0.40 scf.Mixing.History 40 # default=5 scf.Mixing.StartPulay 10 # default=6 scf.Mixing.EveryPulay 1 # default=6 scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)
# # MD or Geometry Optimization #
MD.Type Nomd # Opt|EF|BFGS|RF|DIIS MD.Opt.DIIS.History 18 # default=3 MD.Opt.StartDIIS 6 # default=5 MD.Opt.EveryDIIS 5 # default=10 MD.maxIter 2000 # MD.Opt.criterion 1.0e-4 # default=1.0e-4 (a.u.)
# # Band dispersion #
Band.dispersion off # on|off, default=off <Band.KPath.UnitCell 0.000 0.000 4.88 10.000 0.000 0.000 0.000 27.000 0.000 Band.KPath.UnitCell>
Band.Nkpath 1 <Band.kpath 601 0.0 0.0 0.0 0.5 0.0 0.0 G X Band.kpath>
# # DOS and PDOS #
Dos.fileout off # on|off, default=off Dos.Erange -20.0 20.0 # default = -20 20 Dos.Kgrid 601 1 1 # default = Kgrid1 Kgrid2 Kgrid3
DosGauss.fileout off DosGauss.Num.Mesh 4000 DosGauss.Width 0.01
MO.fileout off # on|off num.HOMOs 1 # default=1 num.LUMOs 1 # default=1 MO.Nkpoint 1 # default=1 <MO.kpoint 0.0 0.0 0.0 MO.kpoint>
And the corresponding .DFTSCF file is :
*********************************************************** *********************************************************** SCF history at MD= 1 *********************************************************** ***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -2355518897956.261718750000 SCF= 2 NormRD= 46.397971618372 Uele= -2355518897957.565429687500 SCF= 3 NormRD= 46.369751889847 Uele= -2355518897959.194824218750 SCF= 4 NormRD= 44.669291437267 Uele= -2355518897958.287109375000 SCF= 5 NormRD= 43.167263914255 Uele= -2355518897958.418457031250 SCF= 6 NormRD= 41.820265597009 Uele= -2355518897959.732421875000 SCF= 7 NormRD= 40.650810316544 Uele= -2355518897961.361328125000 SCF= 8 NormRD= 39.576837576116 Uele= -2355518897961.081054687500 SCF= 9 NormRD= 38.578623139226 Uele= -2355518897963.544921875000 SCF= 10 NormRD= 26.621573476800 Uele= -2355518897964.682617187500 SCF= 11 NormRD= 18.794663900302 Uele= -2355518897989.316406250000 SCF= 12 NormRD= 15.902404649510 Uele= -2355518898012.432617187500 SCF= 13 NormRD= 13.760427700795 Uele= -2355518898026.337890625000 SCF= 14 NormRD= 11.719593951942 Uele= -2355518898051.350097656250 SCF= 15 NormRD= 9.760089088744 Uele= -2355518898064.161132812500 SCF= 16 NormRD= 7.787095656403 Uele= -2355518898069.508789062500 SCF= 17 NormRD= 6.573596516993 Uele= -2355518898071.987304687500 SCF= 18 NormRD= 5.515996390011 Uele= -2355518898067.832031250000 SCF= 19 NormRD= 5.584407373391 Uele= -2355518898045.888671875000 SCF= 20 NormRD= 4.966826226466 Uele= -2355518898073.995605468750 SCF= 21 NormRD= 4.688492913265 Uele= -2355518898091.565917968750 SCF= 22 NormRD= 4.301136524074 Uele= -2355518898084.041992187500 SCF= 23 NormRD= 4.121538248840 Uele= -2355518898060.435058593750 SCF= 24 NormRD= 3.660784726103 Uele= -2355518898069.592773437500 SCF= 25 NormRD= 3.619844697852 Uele= -2355518898132.589843750000 SCF= 26 NormRD= 6.749578960294 Uele= -2355518898086.624023437500 SCF= 27 NormRD= 6.808921429168 Uele= -2355518898001.090820312500 SCF= 28 NormRD= 6.889588956481 Uele= -2355518898115.763671875000 SCF= 29 NormRD= 7.958486787984 Uele= -2355518898083.548828125000 SCF= 30 NormRD= 8.021748577519 Uele= -2355518898067.325195312500 SCF= 31 NormRD= 7.213516932511 Uele= -2355518898055.713867187500 -------- SCF= 102 NormRD= 6.070481753197 Uele= -2355518898058.762695312500 SCF= 103 NormRD= 5.964963896873 Uele= -2355518898052.912109375000 SCF= 104 NormRD= 6.519863773788 Uele= -2355518898091.439453125000 SCF= 105 NormRD= 8.108171832275 Uele= -2355518898078.135253906250 SCF= 106 NormRD= 8.077505105746 Uele= -2355518898075.744628906250 SCF= 107 NormRD= 8.017045594244 Uele= -2355518898067.843750000000 SCF= 108 NormRD= 7.983904715863 Uele= -2355518898073.899902343750 SCF= 109 NormRD= 7.774506803002 Uele= -2355518898064.524902343750 SCF= 110 NormRD= 7.694756946611 Uele= -2355518898076.200195312500 SCF= 111 NormRD= 7.769493845025 Uele= -2355518898074.533203125000 SCF= 112 NormRD= 7.886825127458 Uele= -2355518898056.522460937500 SCF= 113 NormRD= 8.141145086974 Uele= -2355518898078.320312500000 SCF= 114 NormRD= 7.596076670108 Uele= -2355518898100.853515625000
My question is that why am I getting very high value of Uele and the process is very slow.
What am I giving inappropriate in input file? Could you please give me some fruitful suggestions and solution to solve this issue? It will be highly appreciated.
Regards,
Nikhil
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