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NEGF Convergence problem
Date: 2019/12/12 15:17
Name: Vikash

Dear Users,

I am doing NEGF calculation for Boron doped graphene ribbon. I am struggling in negf convergence

My Input file is as follows:


System.CurrrentDirectory ./ # default=./
System.Name negf-8zgnr-0.0
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)


NEGF.filename.hks.l lead-l-8zgnr.hks
NEGF.filename.hks.r lead-r-8zgnr.hks

NEGF.SCF.Iter.Band 30
NEGF.Num.Poles 100 # defalut=150
NEGF.scf.Kgrid 1 1 # defalut=1 1

NEGF.bias.voltage 0.0 # default=0.0 (eV)
NEGF.bias.neq.im.energy 0.01 # default=0.01 (eV)
NEGF.bias.neq.energy.step 0.02 # default=0.02 (eV)

Dos.fileout on # on|off, default=off
NEGF.Dos.energyrange -2.5 2.5 1.0e-4 #default=-10.0 10.0 5.0e-3 (eV)
NEGF.Dos.energy.div 4000 # default=200
NEGF.Dos.Kgrid 1 1 # default=1 1



NEGF.tran.Analysis on # default on
NEGF.tran.energydiv 800 # default=200
NEGF.tran.energyrange -4 4 0.001 # default=-10.0 10.0 5.0e-3 (eV)
NEGF.tran.Kgrid 1 1 # default= 1 1

NEGF.tran.CurrentDensity on # default on

NEGF.tran.Channel on # default on
NEGF.Channel.Nkpoint 1 # default 1
<NEGF.Channel.kpoint
0.0 0.0
NEGF.Channel.kpoint>
# default 0.0 0.0
NEGF.Channel.Nenergy 1 # default 1
<NEGF.Channel.energy
0.0
NEGF.Channel.energy>
# default 0.0
NEGF.Channel.Num 5 # defualt=5(for collinear), 10(for Non-collinear)


Species.Number 3
<Definition.of.Atomic.Species
C C5.0-s2p2d1 C_CA13
B B7.0-s2p2d1 B_CA13
H H5.0-s2 H_CA13
Definition.of.Atomic.Species>


Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU


Atoms.Number 10
<Atoms.SpeciesAndCoordinates
1 C 0.0000005 0.0361626 4.8812037 2.1000000 1.9000000
2 C 0.0000001 2.8501725 4.8813209 2.1000000 1.9000000
3 C -0.0000001 4.2700744 4.8812023 2.1000000 1.9000000
4 C 0.0000001 7.1014018 4.8814044 2.1000000 1.9000000
5 C -0.0000001 8.5186603 4.8814042 2.1000000 1.9000000
6 C 0.0000003 11.3499296 4.8812020 2.1000000 1.9000000
7 C -0.0000002 12.7697977 4.8813211 2.1000000 1.9000000
8 C -0.0000004 15.5838921 4.8812032 2.1000000 1.9000000
9 H 0.0000003 -1.0818549 4.8812134 0.5000000 0.5000000
10 H -0.0000005 16.7019089 4.8812129 0.5000000 0.5000000
Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit Ang # Ang|AU


LeftLeadAtoms.Number 36
<LeftLeadAtoms.SpeciesAndCoordinates # Unit=Ang.
1 C 0.0000005 0.0361626 0.0012037 2.1000000 1.9000000
2 C 0.0000005 0.7140385 1.2211879 2.1000000 1.9000000
3 C 0.0000004 2.1457201 1.2213117 2.1000000 1.9000000
4 C 0.0000001 2.8501725 0.0013209 2.1000000 1.9000000
5 C -0.0000001 4.2700744 0.0012023 2.1000000 1.9000000
6 C -0.0000002 4.9766306 1.2212146 2.1000000 1.9000000
7 C 0.0000001 6.3942050 1.2213979 2.1000000 1.9000000
8 C 0.0000001 7.1014018 0.0014044 2.1000000 1.9000000
9 C -0.0000001 8.5186603 0.0014042 2.1000000 1.9000000
10 C 0.0000001 9.2258519 1.2213977 2.1000000 1.9000000
11 C 0.0000004 10.6434033 1.2212143 2.1000000 1.9000000
12 C 0.0000003 11.3499296 0.0012020 2.1000000 1.9000000
13 C -0.0000002 12.7697977 0.0013211 2.1000000 1.9000000
14 C -0.0000004 13.4742418 1.2213119 2.1000000 1.9000000
15 C -0.0000004 14.9059644 1.2211875 2.1000000 1.9000000
16 C -0.0000004 15.5838921 0.0012032 2.1000000 1.9000000
17 H 0.0000003 -1.0818549 0.0012134 0.5000000 0.5000000
18 H -0.0000005 16.7019089 0.0012129 0.5000000 0.5000000
19 C 0.0000005 0.0361626 2.4412037 2.1000000 1.9000000
20 C 0.0000005 0.7140385 3.6611879 2.1000000 1.9000000
21 C 0.0000004 2.1457201 3.6613117 2.1000000 1.9000000
22 C 0.0000001 2.8501725 2.4413209 2.1000000 1.9000000
23 C -0.0000001 4.2700744 2.4412023 2.1000000 1.9000000
24 C -0.0000002 4.9766306 3.6612146 2.1000000 1.9000000
25 C 0.0000001 6.3942050 3.6613979 2.1000000 1.9000000
26 C 0.0000001 7.1014018 2.4414044 2.1000000 1.9000000
27 B -0.0000001 8.5186603 2.4414042 2.0000000 1.0000000
28 C 0.0000001 9.2258519 3.6613977 2.1000000 1.9000000
29 C 0.0000004 10.6434033 3.6612143 2.1000000 1.9000000
30 C 0.0000003 11.3499296 2.4412020 2.1000000 1.9000000
31 C -0.0000002 12.7697977 2.4413211 2.1000000 1.9000000
32 C -0.0000004 13.4742418 3.6613119 2.1000000 1.9000000
33 C -0.0000004 14.9059644 3.6611875 2.1000000 1.9000000
34 C -0.0000004 15.5838921 2.4412032 2.1000000 1.9000000
35 H 0.0000003 -1.0818549 2.4412134 0.5000000 0.5000000
36 H -0.0000005 16.7019089 2.4412129 0.5000000 0.5000000
LeftLeadAtoms.SpeciesAndCoordinates>


RightLeadAtoms.Number 36

<RightLeadAtoms.SpeciesAndCoordinates # Unit=Ang.
1 C 0.0000005 0.7140385 6.1011879 1.9000000 2.1000000
2 C 0.0000004 2.1457201 6.1013117 1.9000000 2.1000000
3 C -0.0000002 4.9766306 6.1012146 1.9000000 2.1000000
4 C 0.0000001 6.3942050 6.1013979 1.9000000 2.1000000
5 C 0.0000001 9.2258519 6.1013977 1.9000000 2.1000000
6 C 0.0000004 10.6434033 6.1012143 1.9000000 2.1000000
7 C -0.0000004 13.4742418 6.1013119 1.9000000 2.1000000
8 C -0.0000004 14.9059644 6.1011875 1.9000000 2.1000000
9 C 0.0000005 0.0361626 7.3212037 1.9000000 2.1000000
10 C 0.0000005 0.7140385 8.5411879 1.9000000 2.1000000
11 C 0.0000004 2.1457201 8.5413117 1.9000000 2.1000000
12 C 0.0000001 2.8501725 7.3213209 1.9000000 2.1000000
13 C -0.0000001 4.2700744 7.3212023 1.9000000 2.1000000
14 C -0.0000002 4.9766306 8.5412146 1.9000000 2.1000000
15 C 0.0000001 6.3942050 8.5413979 1.9000000 2.1000000
16 C 0.0000001 7.1014018 7.3214044 1.9000000 2.1000000
17 B -0.0000001 8.5186603 7.3214042 1.0000000 2.0000000
18 C 0.0000001 9.2258519 8.5413977 1.9000000 2.1000000
19 C 0.0000004 10.6434033 8.5412143 1.9000000 2.1000000
20 C 0.0000003 11.3499296 7.3212020 1.9000000 2.1000000
21 C -0.0000002 12.7697977 7.3213211 1.9000000 2.1000000
22 C -0.0000004 13.4742418 8.5413119 1.9000000 2.1000000
23 C -0.0000004 14.9059644 8.5411875 1.9000000 2.1000000
24 C -0.0000004 15.5838921 7.3212032 1.9000000 2.1000000
25 H 0.0000003 -1.0818549 7.3212134 0.5000000 0.5000000
26 H -0.0000005 16.7019089 7.3212129 0.5000000 0.5000000
27 C 0.0000005 0.0361626 9.7612037 1.9000000 2.1000000
28 C 0.0000001 2.8501725 9.7613209 1.9000000 2.1000000
29 C -0.0000001 4.2700744 9.7612023 1.9000000 2.1000000
30 C 0.0000001 7.1014018 9.7614044 1.9000000 2.1000000
31 C -0.0000001 8.5186603 9.7614042 1.9000000 2.1000000
32 C 0.0000003 11.3499296 9.7612020 1.9000000 2.1000000
33 C -0.0000002 12.7697977 9.7613211 1.9000000 2.1000000
34 C -0.0000004 15.5838921 9.7612032 1.9000000 2.1000000
35 H 0.0000003 -1.0818549 9.7612134 0.5000000 0.5000000
36 H -0.0000005 16.7019089 9.7612129 0.5000000 0.5000000
RightLeadAtoms.SpeciesAndCoordinates>

scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization on # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 120.0 # default=150 (Ry)
#scf.Ngrid 140 140 100 # about=200 (Ry)
scf.maxIter 2000 # default=40
scf.EigenvalueSolver NEGF # DC|GDC|Cluster|Band
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr
scf.Kgrid 1 1 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
#scf.Kerker.factor 11 # default=1
scf.Init.Mixing.Weight 0.05 # default=0.30
scf.Min.Mixing.Weight 0.005 # default=0.001
scf.Max.Mixing.Weight 0.2 # default=0.40
scf.Mixing.History 30 # default=5
scf.Mixing.StartPulay 10 # default=6
scf.Mixing.EveryPulay 1 # default=6
scf.criterion 1.0e-7 # default=1.0e-6 (Hartree)


I played a lot with the mixing parameters.

I am getting following iteration



***********************************************************
SCF history at MD= 1
***********************************************************


SCF= 1 NormRD= 1.000000000000 Uele= 0.000000000000
SCF= 2 NormRD= 0.131996562980 Uele= 0.000000000000
SCF= 3 NormRD= 0.128447688882 Uele= 0.000000000000
SCF= 4 NormRD= 0.115803001993 Uele= 0.000000000000
......................................................
SCF= 27 NormRD= 0.000032778571 Uele= 0.000000000000
SCF= 28 NormRD= 0.000020810254 Uele= 0.000000000000
SCF= 29 NormRD= 0.000012948150 Uele= 0.000000000000
SCF= 30 NormRD= 0.000007445456 Uele= 0.000000000000
SCF= 31 NormRD= 0.140838556427 Uele= 0.000000000000
SCF= 32 NormRD= 0.140838256871 Uele= 0.000000000000
SCF= 33 NormRD= 0.140838691442 Uele= 0.000000000000
SCF= 34 NormRD= 0.140838692357 Uele= 0.000000000000
SCF= 35 NormRD= 0.140838694943 Uele= 0.000000000000
SCF= 36 NormRD= 0.140838492161 Uele= 0.000000000000
SCF= 37 NormRD= 0.140838228635 Uele= 0.000000000000
SCF= 38 NormRD= 0.140838229977 Uele= 0.000000000000
SCF= 39 NormRD= 0.140838255776 Uele= 0.000000000000
SCF= 40 NormRD= 0.140838737802 Uele= 0.000000000000
SCF= 41 NormRD= 0.140838790249 Uele= 0.000000000000
SCF= 42 NormRD= 0.140838657875 Uele= 0.000000000000
SCF= 43 NormRD= 0.140839133040 Uele= 0.000000000000
SCF= 44 NormRD= 0.140839088195 Uele= 0.000000000000
SCF= 45 NormRD= 0.140839318039 Uele= 0.000000000000
SCF= 46 NormRD= 0.140839429574 Uele= 0.000000000000
SCF= 47 NormRD= 0.140839287189 Uele= 0.000000000000
SCF= 48 NormRD= 0.140839223250 Uele= 0.000000000000
SCF= 49 NormRD= 0.140839154415 Uele= 0.000000000000
SCF= 50 NormRD= 0.140839557307 Uele= 0.000000000000
SCF= 51 NormRD= 0.140838129256 Uele= 0.000000000000
SCF= 52 NormRD= 0.140838736763 Uele= 0.000000000000
SCF= 53 NormRD= 0.140839688273 Uele= 0.000000000000
SCF= 54 NormRD= 0.140838735629 Uele= 0.000000000000
SCF= 55 NormRD= 0.140839576970 Uele= 0.000000000000
SCF= 56 NormRD= 0.140838118526 Uele= 0.000000000000
SCF= 57 NormRD= 0.140840365464 Uele= 0.000000000000
SCF= 58 NormRD= 0.140835824070 Uele= 0.000000000000
SCF= 59 NormRD= 0.140837099083 Uele= 0.000000000000
SCF= 60 NormRD= 0.140833262842 Uele= 0.000000000000
SCF= 61 NormRD= 0.415037499868 Uele= 0.000000000000
SCF= 62 NormRD= 0.411327511041 Uele= 0.000000000000
SCF= 63 NormRD= 0.411909691100 Uele= 0.000000000000
SCF= 64 NormRD= 0.411346441372 Uele= 0.000000000000
SCF= 65 NormRD= 0.408262161920 Uele= 0.000000000000
SCF= 66 NormRD= 0.405189921636 Uele= 0.000000000000
SCF= 67 NormRD= 0.405213543184 Uele= 0.000000000000
SCF= 68 NormRD= 0.403287478763 Uele= 0.000000000000
SCF= 69 NormRD= 0.400435859621 Uele= 0.000000000000
SCF= 70 NormRD= 0.395213758119 Uele= 0.000000000000
SCF= 71 NormRD= 0.395016574989 Uele= 0.000000000000
SCF= 72 NormRD= 0.398036659776 Uele= 0.000000000000
SCF= 73 NormRD= 0.396784486643 Uele= 0.000000000000
SCF= 74 NormRD= 0.392936776061 Uele= 0.000000000000
SCF= 75 NormRD= 0.394087743633 Uele= 0.000000000000
SCF= 76 NormRD= 0.390391496475 Uele= 0.000000000000
SCF= 77 NormRD= 0.389191295460 Uele= 0.000000000000
SCF= 78 NormRD= 0.388993957834 Uele= 0.000000000000
SCF= 79 NormRD= 0.382379506935 Uele= 0.000000000000
SCF= 80 NormRD= 0.382191903886 Uele= 0.000000000000
SCF= 81 NormRD= 0.379445492105 Uele= 0.000000000000
SCF= 82 NormRD= 0.378199340206 Uele= 0.000000000000
SCF= 83 NormRD= 0.377900473827 Uele= 0.000000000000
SCF= 84 NormRD= 0.378338582662 Uele= 0.000000000000
SCF= 85 NormRD= 0.378731669041 Uele= 0.000000000000
SCF= 86 NormRD= 0.391847267744 Uele= 0.000000000000
SCF= 87 NormRD= 0.393075082404 Uele= 0.000000000000
SCF= 88 NormRD= 0.391444267274 Uele= 0.000000000000
SCF= 89 NormRD= 0.293547743008 Uele= 0.000000000000
SCF= 90 NormRD= 0.112242377799 Uele= 0.000000000000
SCF= 91 NormRD= 0.111992628976 Uele= 0.000000000000
SCF= 92 NormRD= 0.108487254392 Uele= 0.000000000000
SCF= 93 NormRD= 0.120515624374 Uele= 0.000000000000
SCF= 94 NormRD= 0.117699945384 Uele= 0.000000000000
SCF= 95 NormRD= 0.115998866904 Uele= 0.000000000000
SCF= 96 NormRD= 0.106525687925 Uele= 0.000000000000
SCF= 97 NormRD= 0.106179046718 Uele= 0.000000000000
SCF= 98 NormRD= 0.104751025973 Uele= 0.000000000000
SCF= 99 NormRD= 0.105531710274 Uele= 0.000000000000
SCF= 100 NormRD= 0.111553382256 Uele= 0.000000000000
SCF= 101 NormRD= 0.111027858422 Uele= 0.000000000000
SCF= 102 NormRD= 0.111302608680 Uele= 0.000000000000
SCF= 103 NormRD= 0.109790027928 Uele= 0.000000000000
SCF= 104 NormRD= 0.110184430093 Uele= 0.000000000000
SCF= 105 NormRD= 0.112374152227 Uele= 0.000000000000
SCF= 106 NormRD= 0.110965221666 Uele= 0.000000000000
SCF= 107 NormRD= 0.113754932348 Uele= 0.000000000000
SCF= 108 NormRD= 0.102196608429 Uele= 0.000000000000
SCF= 109 NormRD= 0.090243425204 Uele= 0.000000000000
SCF= 110 NormRD= 0.092725968888 Uele= 0.000000000000
SCF= 111 NormRD= 0.094129142526 Uele= 0.000000000000
SCF= 112 NormRD= 0.093844866495 Uele= 0.000000000000
SCF= 113 NormRD= 0.094001755331 Uele= 0.000000000000
SCF= 114 NormRD= 0.093600569138 Uele= 0.000000000000
SCF= 115 NormRD= 0.079866802364 Uele= 0.000000000000
SCF= 116 NormRD= 0.077340490391 Uele= 0.000000000000
SCF= 117 NormRD= 0.079618726802 Uele= 0.000000000000
SCF= 118 NormRD= 0.087689280240 Uele= 0.000000000000
SCF= 119 NormRD= 0.088215631765 Uele= 0.000000000000
SCF= 120 NormRD= 0.096485145293 Uele= 0.000000000000
SCF= 121 NormRD= 0.097231942357 Uele= 0.000000000000
SCF= 122 NormRD= 0.092192499291 Uele= 0.000000000000
SCF= 123 NormRD= 0.092626271832 Uele= 0.000000000000
SCF= 124 NormRD= 0.091074912835 Uele= 0.000000000000
SCF= 125 NormRD= 0.080069262243 Uele= 0.000000000000
SCF= 126 NormRD= 0.069464095040 Uele= 0.000000000000
SCF= 127 NormRD= 0.073342526424 Uele= 0.000000000000
SCF= 128 NormRD= 0.073074517394 Uele= 0.000000000000
SCF= 129 NormRD= 0.071692224801 Uele= 0.000000000000
SCF= 130 NormRD= 0.071538954294 Uele= 0.000000000000
SCF= 131 NormRD= 0.073080579888 Uele= 0.000000000000
SCF= 132 NormRD= 0.072712934517 Uele= 0.000000000000
SCF= 133 NormRD= 0.071264126838 Uele= 0.000000000000
SCF= 134 NormRD= 0.067844107182 Uele= 0.000000000000
SCF= 135 NormRD= 0.065722524660 Uele= 0.000000000000
SCF= 136 NormRD= 0.066645744679 Uele= 0.000000000000
SCF= 137 NormRD= 0.067335137054 Uele= 0.000000000000
SCF= 138 NormRD= 0.070473790710 Uele= 0.000000000000
SCF= 139 NormRD= 0.068049524185 Uele= 0.000000000000
SCF= 140 NormRD= 0.071941638085 Uele= 0.000000000000
SCF= 141 NormRD= 0.071796827061 Uele= 0.000000000000
SCF= 142 NormRD= 0.071834563477 Uele= 0.000000000000
SCF= 143 NormRD= 0.073335627834 Uele= 0.000000000000
SCF= 144 NormRD= 0.072265407113 Uele= 0.000000000000
SCF= 145 NormRD= 0.089871596202 Uele= 0.000000000000
SCF= 146 NormRD= 0.093394437998 Uele= 0.000000000000
SCF= 147 NormRD= 0.091703643388 Uele= 0.000000000000
SCF= 148 NormRD= 0.092441690446 Uele= 0.000000000000
SCF= 149 NormRD= 0.094056432990 Uele= 0.000000000000
SCF= 150 NormRD= 0.103724156278 Uele= 0.000000000000
SCF= 151 NormRD= 0.091314261895 Uele= 0.000000000000
SCF= 152 NormRD= 0.091415817966 Uele= 0.000000000000
SCF= 153 NormRD= 0.090944557496 Uele= 0.000000000000
SCF= 154 NormRD= 0.079352390863 Uele= 0.000000000000
SCF= 155 NormRD= 0.080500642531 Uele= 0.000000000000
SCF= 156 NormRD= 0.105984388167 Uele= 0.000000000000
SCF= 157 NormRD= 0.093638058739 Uele= 0.000000000000
SCF= 158 NormRD= 0.093027566336 Uele= 0.000000000000
SCF= 159 NormRD= 0.092957230082 Uele= 0.000000000000
SCF= 160 NormRD= 0.095233149007 Uele= 0.000000000000
SCF= 161 NormRD= 0.093525365632 Uele= 0.000000000000
SCF= 162 NormRD= 0.093373021261 Uele= 0.000000000000
SCF= 163 NormRD= 0.092554531642 Uele= 0.000000000000
SCF= 164 NormRD= 0.093119920187 Uele= 0.000000000000
SCF= 165 NormRD= 0.093897104968 Uele= 0.000000000000
SCF= 166 NormRD= 0.094689432546 Uele= 0.000000000000
SCF= 167 NormRD= 0.095037530273 Uele= 0.000000000000
SCF= 168 NormRD= 0.095363775376 Uele= 0.000000000000
SCF= 169 NormRD= 0.087327039392 Uele= 0.000000000000
SCF= 170 NormRD= 0.099335409613 Uele= 0.000000000000
SCF= 171 NormRD= 0.100725688518 Uele= 0.000000000000
SCF= 172 NormRD= 0.099937402868 Uele= 0.000000000000
SCF= 173 NormRD= 0.107525614610 Uele= 0.000000000000
SCF= 174 NormRD= 0.106596727304 Uele= 0.000000000000
SCF= 175 NormRD= 0.114670874133 Uele= 0.000000000000
SCF= 176 NormRD= 0.122626894119 Uele= 0.000000000000
SCF= 177 NormRD= 0.111631564009 Uele= 0.000000000000
SCF= 178 NormRD= 0.119540747517 Uele= 0.000000000000
SCF= 179 NormRD= 0.116404978032 Uele= 0.000000000000
SCF= 180 NormRD= 0.114443081082 Uele= 0.000000000000
SCF= 181 NormRD= 0.107535746543 Uele= 0.000000000000
SCF= 182 NormRD= 0.106281074973 Uele= 0.000000000000
SCF= 183 NormRD= 0.094162161364 Uele= 0.000000000000
SCF= 184 NormRD= 0.093823454655 Uele= 0.000000000000
SCF= 185 NormRD= 0.097122227429 Uele= 0.000000000000
SCF= 186 NormRD= 0.100616333994 Uele= 0.000000000000
SCF= 187 NormRD= 0.097113290372 Uele= 0.000000000000
SCF= 188 NormRD= 0.133724493064 Uele= 0.000000000000
SCF= 189 NormRD= 0.089603285027 Uele= 0.000000000000
SCF= 190 NormRD= 0.091363860749 Uele= 0.000000000000
SCF= 191 NormRD= 0.096208561489 Uele= 0.000000000000
SCF= 192 NormRD= 0.097321703923 Uele= 0.000000000000
SCF= 193 NormRD= 0.097623515634 Uele= 0.000000000000
SCF= 194 NormRD= 0.097917701826 Uele= 0.000000000000
SCF= 195 NormRD= 0.100419871010 Uele= 0.000000000000
SCF= 196 NormRD= 0.101874259746 Uele= 0.000000000000
SCF= 197 NormRD= 0.103706922835 Uele= 0.000000000000
SCF= 198 NormRD= 0.100666167319 Uele= 0.000000000000
SCF= 199 NormRD= 0.099140838726 Uele= 0.000000000000
SCF= 200 NormRD= 0.103257919860 Uele= 0.000000000000
SCF= 201 NormRD= 0.105007529037 Uele= 0.000000000000
SCF= 202 NormRD= 0.089402990481 Uele= 0.000000000000
SCF= 203 NormRD= 0.085830217068 Uele= 0.000000000000
SCF= 204 NormRD= 0.085788051104 Uele= 0.000000000000
SCF= 205 NormRD= 0.086154083072 Uele= 0.000000000000
SCF= 206 NormRD= 0.086768802914 Uele= 0.000000000000
SCF= 207 NormRD= 0.086108861181 Uele= 0.000000000000
SCF= 208 NormRD= 0.084268085477 Uele= 0.000000000000
SCF= 209 NormRD= 0.087295497108 Uele= 0.000000000000
SCF= 210 NormRD= 0.090222705950 Uele= 0.000000000000
SCF= 211 NormRD= 0.088522825436 Uele= 0.000000000000
SCF= 212 NormRD= 0.079796898883 Uele= 0.000000000000
SCF= 213 NormRD= 0.084995746404 Uele= 0.000000000000
SCF= 214 NormRD= 0.084950042307 Uele= 0.000000000000
SCF= 215 NormRD= 0.084943214930 Uele= 0.000000000000
SCF= 216 NormRD= 0.083831353850 Uele= 0.000000000000
SCF= 217 NormRD= 0.075371033019 Uele= 0.000000000000
SCF= 218 NormRD= 0.075860964022 Uele= 0.000000000000
SCF= 219 NormRD= 0.070534037100 Uele= 0.000000000000
SCF= 220 NormRD= 0.072534738067 Uele= 0.000000000000
SCF= 221 NormRD= 0.071895641735 Uele= 0.000000000000
SCF= 222 NormRD= 0.070913929499 Uele= 0.000000000000
SCF= 223 NormRD= 0.070442454821 Uele= 0.000000000000
SCF= 224 NormRD= 0.071043691657 Uele= 0.000000000000
SCF= 225 NormRD= 0.064711550156 Uele= 0.000000000000
SCF= 226 NormRD= 0.066858112887 Uele= 0.000000000000
SCF= 227 NormRD= 0.068690958356 Uele= 0.000000000000
SCF= 228 NormRD= 0.069520900916 Uele= 0.000000000000


Could anyone suggest me what combination of parameters should take to get converged negf result.
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Re: NEGF Convergence problem ( No.1 )
Date: 2019/12/12 21:55
Name: T. Ozaki

Hi,

I wonder that the increase of electronic temperature may improve the convergence:

scf.ElectronicTemperature 800.0


Also, changing the Poisson solver from FD to FFT may accelerate the convergence:


NEGF.Poisson.Solver FFT # FD|FFT, default=FD


Or, the following keyword may improve the convergence:

scf.Mixing.EveryPulay 7


If you have any progress, please let us know.

Regards,

TO

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Re: NEGF Convergence problem ( No.2 )
Date: 2020/01/09 13:31
Name: Vikash

Dear Prof. Ozaki,

I tried all your suggestions still the NEGF convergence cannot achieve.
I am facing the same problem from long back. Could you please help me?

Thank you in advance for helping hands.

Regards,
Vikash
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Re: NEGF Convergence problem ( No.3 )
Date: 2020/01/09 18:29
Name: T. Ozaki

Hi,

Could you show us your input files for the left and right leads?

Regards,

TO
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Re: NEGF Convergence problem ( No.4 )
Date: 2020/01/09 18:53
Name: Vikash

Dear Prof. Ozaki,

following are my input files:

#
# File Name
#

System.CurrrentDirectory ./ # default=./
System.Name lead-l-8zgnr
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (0-2)


#
# Definition of Atomic Species
#

Species.Number 3
<Definition.of.Atomic.Species
C C5.0-s2p2d1 C_CA13
B B7.0-s2p2d1 B_CA13
H H5.0-s2 H_CA13
Definition.of.Atomic.Species>


NEGF.output_hks true
NEGF.filename.hks lead-l-8zgnr.hks


#
# Atoms
#

Atoms.Number 36
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 C 0.0000005 0.0361626 0.0012037 2.5000000 1.5000000
2 C 0.0000005 0.7140385 1.2211879 2.5000000 1.5000000
3 C 0.0000004 2.1457201 1.2213117 2.5000000 1.5000000
4 C 0.0000001 2.8501725 0.0013209 2.5000000 1.5000000
5 C -0.0000001 4.2700744 0.0012023 2.5000000 1.5000000
6 C -0.0000002 4.9766306 1.2212146 2.5000000 1.5000000
7 C 0.0000001 6.3942050 1.2213979 2.5000000 1.5000000
8 C 0.0000001 7.1014018 0.0014044 2.5000000 1.5000000
9 C -0.0000001 8.5186603 0.0014042 2.5000000 1.5000000
10 C 0.0000001 9.2258519 1.2213977 2.5000000 1.5000000
11 C 0.0000004 10.6434033 1.2212143 2.5000000 1.5000000
12 C 0.0000003 11.3499296 0.0012020 2.5000000 1.5000000
13 C -0.0000002 12.7697977 0.0013211 2.5000000 1.5000000
14 C -0.0000004 13.4742418 1.2213119 2.5000000 1.5000000
15 C -0.0000004 14.9059644 1.2211875 2.5000000 1.5000000
16 C -0.0000004 15.5838921 0.0012032 2.5000000 1.5000000
17 H 0.0000003 -1.0818549 0.0012134 0.5000000 0.5000000
18 H -0.0000005 16.7019089 0.0012129 0.5000000 0.5000000
19 C 0.0000005 0.0361626 2.4412037 2.5000000 1.5000000
20 C 0.0000005 0.7140385 3.6611879 2.5000000 1.5000000
21 C 0.0000004 2.1457201 3.6613117 2.5000000 1.5000000
22 C 0.0000001 2.8501725 2.4413209 2.5000000 1.5000000
23 C -0.0000001 4.2700744 2.4412023 2.5000000 1.5000000
24 C -0.0000002 4.9766306 3.6612146 2.5000000 1.5000000
25 C 0.0000001 6.3942050 3.6613979 2.5000000 1.5000000
26 C 0.0000001 7.1014018 2.4414044 2.5000000 1.5000000
27 B -0.0000001 8.5186603 2.4414042 2.0000000 1.0000000
28 C 0.0000001 9.2258519 3.6613977 2.5000000 1.5000000
29 C 0.0000004 10.6434033 3.6612143 2.5000000 1.5000000
30 C 0.0000003 11.3499296 2.4412020 2.5000000 1.5000000
31 C -0.0000002 12.7697977 2.4413211 2.5000000 1.5000000
32 C -0.0000004 13.4742418 3.6613119 2.5000000 1.5000000
33 C -0.0000004 14.9059644 3.6611875 2.5000000 1.5000000
34 C -0.0000004 15.5838921 2.4412032 2.5000000 1.5000000
35 H 0.0000003 -1.0818549 2.4412134 0.5000000 0.5000000
36 H -0.0000005 16.7019089 2.4412129 0.5000000 0.5000000
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
0.000 0.000 4.88
10.000 0.000 0.000
0.000 27.000 0.000
Atoms.UnitVectors>


#
# SCF or Electronic System
#


scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization on # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 120.0 # 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 201 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 0.001 # 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-9 # 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 on # 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>
--------------------------------------------------------------------------
Right LEAD as follows:

#
# File Name
#

System.CurrrentDirectory ./ # default=./
System.Name lead-r-8zgnr
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (0-2)

#
# Definition of Atomic Species
#

Species.Number 3
<Definition.of.Atomic.Species
C C5.0-s2p2d1 C_CA13
B B7.0-s2p2d1 B_CA13
H H5.0-s2 H_CA13
Definition.of.Atomic.Species>


NEGF.output_hks true
NEGF.filename.hks lead-r-8zgnr.hks


#
# Atoms
#

Atoms.Number 36
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 C 0.0000005 0.7140385 6.1011879 1.5000000 2.5000000
2 C 0.0000004 2.1457201 6.1013117 1.5000000 2.5000000
3 C -0.0000002 4.9766306 6.1012146 1.5000000 2.5000000
4 C 0.0000001 6.3942050 6.1013979 1.5000000 2.5000000
5 C 0.0000001 9.2258519 6.1013977 1.5000000 2.5000000
6 C 0.0000004 10.6434033 6.1012143 1.5000000 2.5000000
7 C -0.0000004 13.4742418 6.1013119 1.5000000 2.5000000
8 C -0.0000004 14.9059644 6.1011875 1.5000000 2.5000000
9 C 0.0000005 0.0361626 7.3212037 1.5000000 2.5000000
10 C 0.0000005 0.7140385 8.5411879 1.5000000 2.5000000
11 C 0.0000004 2.1457201 8.5413117 1.5000000 2.5000000
12 C 0.0000001 2.8501725 7.3213209 1.5000000 2.5000000
13 C -0.0000001 4.2700744 7.3212023 1.5000000 2.5000000
14 C -0.0000002 4.9766306 8.5412146 1.5000000 2.5000000
15 C 0.0000001 6.3942050 8.5413979 1.5000000 2.5000000
16 C 0.0000001 7.1014018 7.3214044 1.5000000 2.5000000
17 B -0.0000001 8.5186603 7.3214042 1.0000000 2.0000000
18 C 0.0000001 9.2258519 8.5413977 1.5000000 2.5000000
19 C 0.0000004 10.6434033 8.5412143 1.5000000 2.5000000
20 C 0.0000003 11.3499296 7.3212020 1.5000000 2.5000000
21 C -0.0000002 12.7697977 7.3213211 1.5000000 2.5000000
22 C -0.0000004 13.4742418 8.5413119 1.5000000 2.5000000
23 C -0.0000004 14.9059644 8.5411875 1.5000000 2.5000000
24 C -0.0000004 15.5838921 7.3212032 1.5000000 2.5000000
25 H 0.0000003 -1.0818549 7.3212134 0.5000000 0.5000000
26 H -0.0000005 16.7019089 7.3212129 0.5000000 0.5000000
27 C 0.0000005 0.0361626 9.7612037 1.5000000 2.5000000
28 C 0.0000001 2.8501725 9.7613209 1.5000000 2.5000000
29 C -0.0000001 4.2700744 9.7612023 1.5000000 2.5000000
30 C 0.0000001 7.1014018 9.7614044 1.5000000 2.5000000
31 C -0.0000001 8.5186603 9.7614042 1.5000000 2.5000000
32 C 0.0000003 11.3499296 9.7612020 1.5000000 2.5000000
33 C -0.0000002 12.7697977 9.7613211 1.5000000 2.5000000
34 C -0.0000004 15.5838921 9.7612032 1.5000000 2.5000000
35 H 0.0000003 -1.0818549 9.7612134 0.5000000 0.5000000
36 H -0.0000005 16.7019089 9.7612129 0.5000000 0.5000000
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
0.000 0.000 4.88
10.000 0.000 0.000
0.000 27.000 0.000
Atoms.UnitVectors>


#
# SCF or Electronic System
#


scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization on # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 120.0 # 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 201 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 0.100 # default=0.30
scf.Min.Mixing.Weight 0.01 # 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-9 # 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 on # 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 -2.5 2.5 # default = -20 20
Dos.Kgrid 601 1 1 # default = Kgrid1 Kgrid2 Kgrid3

DosGauss.fileout off
DosGauss.Num.Mesh 4000
DosGauss.Width 0.01
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