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Transport calculation not converging
Date: 2016/03/10 02:09
Name: Samuel   <samuel.dechamps@student.uclouvain.be>

When running the following file :

#
# File Name
#

System.CurrrentDirectory ./ # default=./
System.Name negf-11agnr
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
DATA.PATH ../../../files # default=../DFT_DATA13

#
## NEGF-calculation
#

NEGF.filename.hks.l lead-l-11agnr.hks
NEGF.filename.hks.r lead-r-11agnr.hks

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 off # on|off, default=off
NEGF.Dos.energyrange -20.0 20.0 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.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


#
## Definition of Atomic Species
##
#
#
Species.Number 2
<Definition.of.Atomic.Species
H H0-s2 H0
C C5.0-s2p2d1 C5.0
Definition.of.Atomic.Species>



#
# Atoms
#

Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU


Atoms.Number 78
<Atoms.SpeciesAndCoordinates
1 C 9.25491666667 3.699225 0.0 2.0 2.0
2 C 9.96683333333 2.46615 0.0 2.0 2.0
3 C 11.3906666667 2.46615 0.0 2.0 2.0
4 C 12.1025833333 3.699225 0.0 2.0 2.0
5 C 9.25491666667 6.165375 0.0 2.0 2.0
6 C 9.96683333333 4.9323 0.0 2.0 2.0
7 C 11.3906666667 4.9323 0.0 2.0 2.0
8 C 12.1025833333 6.165375 0.0 2.0 2.0
9 C 9.25491666667 8.631525 0.0 2.0 2.0
10 C 9.96683333333 7.39845 0.0 2.0 2.0
11 C 11.3906666667 7.39845 0.0 2.0 2.0
12 C 12.1025833333 8.631525 0.0 2.0 2.0
13 C 9.25491666667 11.097675 0.0 2.0 2.0
14 C 9.96683333333 9.8646 0.0 2.0 2.0
15 C 11.3906666667 9.8646 0.0 2.0 2.0
16 C 12.1025833333 11.097675 0.0 2.0 2.0
17 C 9.25491666667 13.563825 0.0 2.0 2.0
18 C 9.96683333333 12.33075 0.0 2.0 2.0
19 C 11.3906666667 12.33075 0.0 2.0 2.0
20 C 12.1025833333 13.563825 0.0 2.0 2.0
21 C 9.96683333333 14.7969 0.0 2.0 2.0
22 C 11.3906666667 14.7969 0.0 2.0 2.0
23 H 11.7873059524 1.50611303571 0.0 0.5 0.5
24 H 9.57019404762 1.50611303571 0.0 0.5 0.5
25 H 11.7873059524 15.7569369643 0.0 0.5 0.5
26 H 9.57019404762 15.7569369643 0.0 0.5 0.5
27 C 13.5264166667 3.699225 0.0 2.0 2.0
28 C 14.2383333333 2.46615 0.0 2.0 2.0
29 C 15.6621666667 2.46615 0.0 2.0 2.0
30 C 16.3740833333 3.699225 0.0 2.0 2.0
31 C 13.5264166667 6.165375 0.0 2.0 2.0
32 C 14.2383333333 4.9323 0.0 2.0 2.0
33 C 15.6621666667 4.9323 0.0 2.0 2.0
34 C 16.3740833333 6.165375 0.0 2.0 2.0
35 C 13.5264166667 8.631525 0.0 2.0 2.0
36 C 14.2383333333 7.39845 0.0 2.0 2.0
37 C 15.6621666667 7.39845 0.0 2.0 2.0
38 C 16.3740833333 8.631525 0.0 2.0 2.0
39 C 13.5264166667 11.097675 0.0 2.0 2.0
40 C 14.2383333333 9.8646 0.0 2.0 2.0
41 C 15.6621666667 9.8646 0.0 2.0 2.0
42 C 16.3740833333 11.097675 0.0 2.0 2.0
43 C 13.5264166667 13.563825 0.0 2.0 2.0
44 C 14.2383333333 12.33075 0.0 2.0 2.0
45 C 15.6621666667 12.33075 0.0 2.0 2.0
46 C 16.3740833333 13.563825 0.0 2.0 2.0
47 C 14.2383333333 14.7969 0.0 2.0 2.0
48 C 15.6621666667 14.7969 0.0 2.0 2.0
49 H 16.0588059524 1.50611303571 0.0 0.5 0.5
50 H 13.8416940476 1.50611303571 0.0 0.5 0.5
51 H 16.0588059524 15.7569369643 0.0 0.5 0.5
52 H 13.8416940476 15.7569369643 0.0 0.5 0.5
53 C 17.7979166667 3.699225 0.0 2.0 2.0
54 C 18.5098333333 2.46615 0.0 2.0 2.0
55 C 19.9336666667 2.46615 0.0 2.0 2.0
56 C 20.6455833333 3.699225 0.0 2.0 2.0
57 C 17.7979166667 6.165375 0.0 2.0 2.0
58 C 18.5098333333 4.9323 0.0 2.0 2.0
59 C 19.9336666667 4.9323 0.0 2.0 2.0
60 C 20.6455833333 6.165375 0.0 2.0 2.0
61 C 17.7979166667 8.631525 0.0 2.0 2.0
62 C 18.5098333333 7.39845 0.0 2.0 2.0
63 C 19.9336666667 7.39845 0.0 2.0 2.0
64 C 20.6455833333 8.631525 0.0 2.0 2.0
65 C 17.7979166667 11.097675 0.0 2.0 2.0
66 C 18.5098333333 9.8646 0.0 2.0 2.0
67 C 19.9336666667 9.8646 0.0 2.0 2.0
68 C 20.6455833333 11.097675 0.0 2.0 2.0
69 C 17.7979166667 13.563825 0.0 2.0 2.0
70 C 18.5098333333 12.33075 0.0 2.0 2.0
71 C 19.9336666667 12.33075 0.0 2.0 2.0
72 C 20.6455833333 13.563825 0.0 2.0 2.0
73 C 18.5098333333 14.7969 0.0 2.0 2.0
74 C 19.9336666667 14.7969 0.0 2.0 2.0
75 H 20.3303059524 1.50611303571 0.0 0.5 0.5
76 H 18.1131940476 1.50611303571 0.0 0.5 0.5
77 H 20.3303059524 15.7569369643 0.0 0.5 0.5
78 H 18.1131940476 15.7569369643 0.0 0.5 0.5
Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit Ang # Ang|AU

#<Atoms.UnitVectors
#8.543 0.0000 0.0000
#0.0000 19.7292 0.0000
#0.0000 0.0000 12.0000
#Atoms.UnitVectors>


#
# Lead-Left
#

LeftLeadAtoms.Number 52
<LeftLeadAtoms.SpeciesAndCoordinates
1 C 0.711916666667 3.699225 0.0 2.0 2.0
2 C 1.42383333333 2.46615 0.0 2.0 2.0
3 C 2.84766666667 2.46615 0.0 2.0 2.0
4 C 3.55958333333 3.699225 0.0 2.0 2.0
5 C 0.711916666667 6.165375 0.0 2.0 2.0
6 C 1.42383333333 4.9323 0.0 2.0 2.0
7 C 2.84766666667 4.9323 0.0 2.0 2.0
8 C 3.55958333333 6.165375 0.0 2.0 2.0
9 C 0.711916666667 8.631525 0.0 2.0 2.0
10 C 1.42383333333 7.39845 0.0 2.0 2.0
11 C 2.84766666667 7.39845 0.0 2.0 2.0
12 C 3.55958333333 8.631525 0.0 2.0 2.0
13 C 0.711916666667 11.097675 0.0 2.0 2.0
14 C 1.42383333333 9.8646 0.0 2.0 2.0
15 C 2.84766666667 9.8646 0.0 2.0 2.0
16 C 3.55958333333 11.097675 0.0 2.0 2.0
17 C 0.711916666667 13.563825 0.0 2.0 2.0
18 C 1.42383333333 12.33075 0.0 2.0 2.0
19 C 2.84766666667 12.33075 0.0 2.0 2.0
20 C 3.55958333333 13.563825 0.0 2.0 2.0
21 C 1.42383333333 14.7969 0.0 2.0 2.0
22 C 2.84766666667 14.7969 0.0 2.0 2.0
23 H 3.24430595238 1.50611303571 0.0 0.5 0.5
24 H 1.02719404762 1.50611303571 0.0 0.5 0.5
25 H 3.24430595238 15.7569369643 0.0 0.5 0.5
26 H 1.02719404762 15.7569369643 0.0 0.5 0.5
27 C 4.98341666667 3.699225 0.0 2.0 2.0
28 C 5.69533333333 2.46615 0.0 2.0 2.0
29 C 7.11916666667 2.46615 0.0 2.0 2.0
30 C 7.83108333333 3.699225 0.0 2.0 2.0
31 C 4.98341666667 6.165375 0.0 2.0 2.0
32 C 5.69533333333 4.9323 0.0 2.0 2.0
33 C 7.11916666667 4.9323 0.0 2.0 2.0
34 C 7.83108333333 6.165375 0.0 2.0 2.0
35 C 4.98341666667 8.631525 0.0 2.0 2.0
36 C 5.69533333333 7.39845 0.0 2.0 2.0
37 C 7.11916666667 7.39845 0.0 2.0 2.0
38 C 7.83108333333 8.631525 0.0 2.0 2.0
39 C 4.98341666667 11.097675 0.0 2.0 2.0
40 C 5.69533333333 9.8646 0.0 2.0 2.0
41 C 7.11916666667 9.8646 0.0 2.0 2.0
42 C 7.83108333333 11.097675 0.0 2.0 2.0
43 C 4.98341666667 13.563825 0.0 2.0 2.0
44 C 5.69533333333 12.33075 0.0 2.0 2.0
45 C 7.11916666667 12.33075 0.0 2.0 2.0
46 C 7.83108333333 13.563825 0.0 2.0 2.0
47 C 5.69533333333 14.7969 0.0 2.0 2.0
48 C 7.11916666667 14.7969 0.0 2.0 2.0
49 H 7.51580595238 1.50611303571 0.0 0.5 0.5
50 H 5.29869404762 1.50611303571 0.0 0.5 0.5
51 H 7.51580595238 15.7569369643 0.0 0.5 0.5
52 H 5.29869404762 15.7569369643 0.0 0.5 0.5
LeftLeadAtoms.SpeciesAndCoordinates>


#
# Lead-Right
#


RightLeadAtoms.Number 52
<RightLeadAtoms.SpeciesAndCoordinates
1 C 22.0694166667 3.699225 0.0 2.0 2.0
2 C 22.7813333333 2.46615 0.0 2.0 2.0
3 C 24.2051666667 2.46615 0.0 2.0 2.0
4 C 24.9170833333 3.699225 0.0 2.0 2.0
5 C 22.0694166667 6.165375 0.0 2.0 2.0
6 C 22.7813333333 4.9323 0.0 2.0 2.0
7 C 24.2051666667 4.9323 0.0 2.0 2.0
8 C 24.9170833333 6.165375 0.0 2.0 2.0
9 C 22.0694166667 8.631525 0.0 2.0 2.0
10 C 22.7813333333 7.39845 0.0 2.0 2.0
11 C 24.2051666667 7.39845 0.0 2.0 2.0
12 C 24.9170833333 8.631525 0.0 2.0 2.0
13 C 22.0694166667 11.097675 0.0 2.0 2.0
14 C 22.7813333333 9.8646 0.0 2.0 2.0
15 C 24.2051666667 9.8646 0.0 2.0 2.0
16 C 24.9170833333 11.097675 0.0 2.0 2.0
17 C 22.0694166667 13.563825 0.0 2.0 2.0
18 C 22.7813333333 12.33075 0.0 2.0 2.0
19 C 24.2051666667 12.33075 0.0 2.0 2.0
20 C 24.9170833333 13.563825 0.0 2.0 2.0
21 C 22.7813333333 14.7969 0.0 2.0 2.0
22 C 24.2051666667 14.7969 0.0 2.0 2.0
23 H 24.6018059524 1.50611303571 0.0 0.5 0.5
24 H 22.3846940476 1.50611303571 0.0 0.5 0.5
25 H 24.6018059524 15.7569369643 0.0 0.5 0.5
26 H 22.3846940476 15.7569369643 0.0 0.5 0.5
27 C 26.3409166667 3.699225 0.0 2.0 2.0
28 C 27.0528333333 2.46615 0.0 2.0 2.0
29 C 28.4766666667 2.46615 0.0 2.0 2.0
30 C 29.1885833333 3.699225 0.0 2.0 2.0
31 C 26.3409166667 6.165375 0.0 2.0 2.0
32 C 27.0528333333 4.9323 0.0 2.0 2.0
33 C 28.4766666667 4.9323 0.0 2.0 2.0
34 C 29.1885833333 6.165375 0.0 2.0 2.0
35 C 26.3409166667 8.631525 0.0 2.0 2.0
36 C 27.0528333333 7.39845 0.0 2.0 2.0
37 C 28.4766666667 7.39845 0.0 2.0 2.0
38 C 29.1885833333 8.631525 0.0 2.0 2.0
39 C 26.3409166667 11.097675 0.0 2.0 2.0
40 C 27.0528333333 9.8646 0.0 2.0 2.0
41 C 28.4766666667 9.8646 0.0 2.0 2.0
42 C 29.1885833333 11.097675 0.0 2.0 2.0
43 C 26.3409166667 13.563825 0.0 2.0 2.0
44 C 27.0528333333 12.33075 0.0 2.0 2.0
45 C 28.4766666667 12.33075 0.0 2.0 2.0
46 C 29.1885833333 13.563825 0.0 2.0 2.0
47 C 27.0528333333 14.7969 0.0 2.0 2.0
48 C 28.4766666667 14.7969 0.0 2.0 2.0
49 H 28.8733059524 1.50611303571 0.0 0.5 0.5
50 H 26.6561940476 1.50611303571 0.0 0.5 0.5
51 H 28.8733059524 15.7569369643 0.0 0.5 0.5
52 H 26.6561940476 15.7569369643 0.0 0.5 0.5
RightLeadAtoms.SpeciesAndCoordinates>

#
# SCF or Electronic System
#


scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization nc # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 300.0 # default=150 (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 20.0 # default=1
scf.Init.Mixing.Weight 0.001 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.05 # default=0.40
scf.Mixing.History 60 # default=5
scf.Mixing.StartPulay 30 # default=6
scf.Mixing.EveryPulay 1 # default=6
scf.criterion 1.0e-10 # default=1.0e-6 (Hartree)
scf.restart on

I get a non converging SCF such that Uele is dropping to 0 after 3 iterations no matter the system : here is the .DFTSCF file


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

SCF= 1 NormRD= 1.000000000000 Uele= -385.581716805140
SCF= 2 NormRD= 0.288891087170 Uele= -385.503116818517
SCF= 3 NormRD= 0.288795993468 Uele= -385.479879609882

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

SCF= 1 NormRD= 1.000000000000 Uele= -385.581716805137
SCF= 2 NormRD= 0.288891087180 Uele= -385.503116818531
SCF= 3 NormRD= 0.288795993472 Uele= -385.479879609925
SCF= 4 NormRD= 0.403294793128 Uele= 0.000000000000
SCF= 5 NormRD= 0.368938837448 Uele= 0.000000000000
SCF= 6 NormRD= 0.294191690922 Uele= 0.000000000000
SCF= 7 NormRD= 0.273120840110 Uele= 0.000000000000
SCF= 8 NormRD= 0.252867340073 Uele= 0.000000000000
SCF= 9 NormRD= 0.244816374264 Uele= 0.000000000000
SCF= 10 NormRD= 0.239933241135 Uele= 0.000000000000
SCF= 11 NormRD= 0.235726548414 Uele= 0.000000000000
SCF= 12 NormRD= 0.231785163889 Uele= 0.000000000000
SCF= 13 NormRD= 0.228033400786 Uele= 0.000000000000
SCF= 14 NormRD= 0.224433123805 Uele= 0.000000000000
SCF= 15 NormRD= 0.220959079182 Uele= 0.000000000000
SCF= 16 NormRD= 0.217590394173 Uele= 0.000000000000
SCF= 17 NormRD= 0.214309197171 Uele= 0.000000000000
SCF= 18 NormRD= 0.211104721048 Uele= 0.000000000000
SCF= 19 NormRD= 0.207978964401 Uele= 0.000000000000
SCF= 20 NormRD= 0.204945772798 Uele= 0.000000000000
SCF= 21 NormRD= 0.202020995842 Uele= 0.000000000000
SCF= 22 NormRD= 0.199212754422 Uele= 0.000000000000
SCF= 23 NormRD= 0.196519494523 Uele= 0.000000000000
SCF= 24 NormRD= 0.193933614491 Uele= 0.000000000000
SCF= 25 NormRD= 0.191445459148 Uele= 0.000000000000
SCF= 26 NormRD= 0.189045656960 Uele= 0.000000000000
SCF= 27 NormRD= 0.186725990017 Uele= 0.000000000000



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Re: Transport calculation not converging ( No.1 )
Date: 2016/03/10 02:13
Name: Samuel  <samuel.dechamps@student.uclouvain.be>

Here is the output file for the 5 first iterations (without the MD part) :

job starts atMon Mar 7 22:02:39 CET 2016

The number of threads in each node for OpenMP parallelization is 1.


*******************************************************
*******************************************************
Welcome to OpenMX Ver. 3.7
Copyright (C), 2002-2013, T. Ozaki
OpenMX comes with ABSOLUTELY NO WARRANTY.
This is free software, and you are welcome to
redistribute it under the constitution of the GNU-GPL.
*******************************************************
*******************************************************


***********************************************************
***********************************************************
Welcome to the NEGF extension
The prototype fortran code: by Hisashi Kondo.
The current version: by Hiori Kino and Taisuke Ozaki.
***********************************************************
***********************************************************



<TRAN_RestartFile called, mode=read pos=left>
<TRAN_Input_HKS>
<TRAN_RestartFile called, mode=read pos=right>
<TRAN_Input_HKS>

Intrinsic chemical potential (eV) of the leads
Left lead: -4.052902857000
Right lead: -4.052902854409
add voltage = 0.0000 (eV) to the left lead: new ChemP (eV): -4.0529
add voltage = 0.0000 (eV) to the right lead: new ChemP (eV): -4.0529

Parameters for the integration of the non-equilibrium part
lower bound: -4.106902855704 (eV)
upper bound: -3.998902855704 (eV)
energy step: 0.020000000000 (eV)
number of steps: 5

<Input_std> Your input file was normally read.
<Input_std> The system includes 2 species and 182 atoms.

*******************************************************
PAO and VPS
*******************************************************

<SetPara_DFT> PAOs of species H were normally found.
<SetPara_DFT> PAOs of species C were normally found.
<SetPara_DFT> VPSs of species H were normally found.
H0.vps is j-dependent.
In case of scf.SpinOrbit.Coupling=off,
j-dependent pseudo potentials are averaged by j-degeneracy,
which corresponds to a scalar relativistic treatment.
<SetPara_DFT> VPSs of species C were normally found.
C5.0.vps is j-dependent.
In case of scf.SpinOrbit.Coupling=off,
j-dependent pseudo potentials are averaged by j-degeneracy,
which corresponds to a scalar relativistic treatment.

*******************************************************
Fourier transform of PAO and projectors of VNL
*******************************************************

<FT_PAO> Fourier transform of pseudo atomic orbitals
<FT_NLP> Fourier transform of non-local projectors
<FT_ProExpn_VNA> Fourier transform of VNA separable projectors
<FT_VNA> Fourier transform of VNA potentials
<FT_ProductPAO> Fourier transform of product of PAOs


*******************************************************
SCF calculation at MD = 1
*******************************************************

<MD= 1> Calculation of the overlap matrix
<MD= 1> Calculation of the nonlocal matrix
<MD= 1> Calculation of the VNA projector matrix

******************* MD= 1 SCF= 1 *******************
<TRAN_Set_Electrode_Grid>
<TRAN_Allocate_Lead_Region>
<TRAN_Allocate_Cregion: NUM_c=4116 NUM_e=1176 1176>
<TRAN_Add_Density_Lead>
<TRAN_Add_ADensity_Lead>

...

<Restart> Could not find restart files
<TRAN_Add_ADensity_Lead>
<TRAN_Poisson_FD> Solving Poisson's equation...
<NEGF> Solving the eigenvalue problem...
KGrids1: 0.00000
KGrids2: 0.00000
KGrids3: 0.00000
<Band_DFT> Eigen, time=250.696766
<Band_DFT> DM, time=0.000005
1 C MulP 2.00 2.00 sum 4.00 diff 0.00 (100.32 180.00) Ml 0.00 ( 90.00 0.00) Ml+s 0.00 (100.32 180.00)
2 C MulP 2.04 2.04 sum 4.09 diff 0.00 ( 46.26 180.00) Ml 0.00 ( 90.00 0.00) Ml+s 0.00 ( 46.26 180.00)
3 C MulP 2.03 2.03 sum 4.05 diff 0.00 (125.71 -0.00) Ml 0.00 ( 90.00 0.00) Ml+s 0.00 (125.71 0.00)
4 C MulP 1.96 1.96 sum 3.93 diff 0.00 ( 22.49 180.00) Ml 0.00 ( 90.00 0.00) Ml+s 0.00 ( 22.49 180.00)
5 C MulP 2.02 2.02 sum 4.04 diff 0.00 (155.99 180.00) Ml 0.00 ( 90.00 0.00) Ml+s 0.00 (155.99 180.00)
6 C MulP 1.99 1.99 sum 3.98 diff 0.00 (145.20 180.00) Ml 0.00 ( 90.00 0.00) Ml+s 0.00 (145.20 180.00)
7 C MulP 1.98 1.98 sum 3.96 diff 0.00 ( 60.45 180.00) Ml 0.00 ( 90.00 0.00) Ml+s 0.00 ( 60.45 180.00)
8 C MulP 1.99 1.99 sum 3.98 diff 0.00 (107.12 180.00) Ml 0.00 ( 90.00 0.00) Ml+s 0.00 (107.12 180.00)
9 C MulP 2.02 2.02 sum 4.05 diff 0.00 ( 95.63 180.00) Ml 0.00 ( 90.00 0.00) Ml+s 0.00 ( 95.63 180.00)
10 C MulP 2.01 2.01 sum 4.01 diff 0.00 ( 48.18 -0.00) Ml 0.00 ( 90.00 0.00) Ml+s 0.00 ( 48.18 0.00)
11 C MulP 1.99 1.99 sum 3.98 diff 0.00 (131.82 -0.00) Ml 0.00 ( 90.00 0.00) Ml+s 0.00 (131.82 0.00)
12 C MulP 1.99 1.99 sum 3.99 diff 0.00 ( 70.17 180.00) Ml 0.00 ( 90.00 0.00) Ml+s 0.00 ( 70.17 180.00)
13 C MulP 2.02 2.02 sum 4.04 diff 0.00 ( 49.92 -0.00) Ml 0.00 ( 90.00 0.00) Ml+s 0.00 ( 49.92 0.00)
14 C MulP 2.01 2.01 sum 4.01 diff 0.00 ( 47.99 180.00) Ml 0.00 ( 90.00 0.00) Ml+s 0.00 ( 47.99 180.00)
15 C MulP 1.99 1.99 sum 3.98 diff 0.00 (156.37 180.00) Ml 0.00 ( 90.00 0.00) Ml+s 0.00 (156.37 180.00)
16 C MulP 1.99 1.99 sum 3.98 diff 0.00 ( 25.23 -0.00) Ml 0.00 ( 90.00 0.00) Ml+s 0.00 ( 25.23 0.00)
17 C MulP 2.00 2.00 sum 4.00 diff 0.00 ( 18.29 -0.00) Ml 0.00 ( 90.00 0.00) Ml+s 0.00 ( 18.29 0.00)
18 C MulP 1.99 1.99 sum 3.98 diff 0.00 ( 57.72 180.00) Ml 0.00 ( 90.00 0.00) Ml+s 0.00 ( 57.72 180.00)
19 C MulP 1.98 1.98 sum 3.96 diff 0.00 (153.26 -0.00) Ml 0.00 ( 90.00 0.00) Ml+s 0.00 (153.26 0.00)
20 C MulP 1.96 1.96 sum 3.93 diff 0.00 ( 45.98 180.00) Ml 0.00 ( 90.00 0.00) Ml+s 0.00 ( 45.98 180.00)
..........
......

Sum of MulP: up = 322.00000 down = 322.00000
total= 644.00000 ideal(neutral)= 644.00000
<TRAN_Add_Density_Lead>
<DFT> Total Spin Moment (muB) 0.000000000 Angles 143.942856209 0.000000000
<DFT> Total Orbital Moment (muB) 0.000000000 Angles 90.000000000 0.000000000
<DFT> Total Moment (muB) 0.000000000 Angles 143.942856209 0.000000000
<DFT> Mixing_weight= 0.001000000000
<DFT> Uele = -385.581716805137 dUele = 1.000000000000
<DFT> NormRD = 1.000000000000 Criterion = 0.000000000100

******************* MD= 1 SCF= 2 *******************
<TRAN_Poisson_FD> Solving Poisson's equation...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
<NEGF> Solving the eigenvalue problem...
KGrids1: 0.00000
KGrids2: 0.00000
KGrids3: 0.00000
<Band_DFT> Eigen, time=240.222260
<Band_DFT> DM, time=0.000000
1 C MulP 2.00 2.00 sum 4.00 diff 0.00 ( 87.31 180.07) Ml 0.00 (122.65 39.87) Ml+s 0.00 ( 87.43 179.94)
2 C MulP 2.04 2.04 sum 4.09 diff 0.00 ( 80.33 -0.56) Ml 0.00 ( 68.57 219.24) Ml+s 0.00 ( 79.84 -1.18)
3 C MulP 2.03 2.03 sum 4.05 diff 0.00 ( 77.73 0.15) Ml 0.00 (101.02 -20.79) Ml+s 0.00 ( 77.82 0.06)
4 C MulP 1.96 1.96 sum 3.93 diff 0.00 (127.94 180.00) Ml 0.00 ( 96.76 73.06) Ml+s 0.00 (128.11 179.26)
5 C MulP 2.02 2.02 sum 4.04 diff 0.00 (148.19 180.05) Ml 0.00 ( 80.97 253.35) Ml+s 0.00 (148.15 180.28)
6 C MulP 1.99 1.99 sum 3.98 diff 0.00 ( 34.55 10.18) Ml 0.00 (129.59 104.51) Ml+s 0.00 ( 35.81 15.05)
7 C MulP 1.98 1.98 sum 3.96 diff 0.00 ( 3.33 -8.40) Ml 0.00 ( 60.65 253.14) Ml+s 0.00 ( 3.31 -10.45)
8 C MulP 1.99 1.99 sum 3.98 diff 0.00 (109.94 0.26) Ml 0.00 ( 75.46 -35.39) Ml+s 0.00 (109.70 -0.03)
9 C MulP 2.02 2.02 sum 4.05 diff 0.00 (153.09 180.23) Ml 0.00 ( 73.37 236.99) Ml+s 0.00 (152.98 180.56)
10 C MulP 2.01 2.01 sum 4.01 diff 0.00 ( 2.19 0.96) Ml 0.00 ( 91.73 -39.51) Ml+s 0.00 ( 2.60 -6.38)
11 C MulP 1.99 1.99 sum 3.98 diff 0.00 ( 88.03 -0.24) Ml 0.00 ( 42.83 45.99) Ml+s 0.00 ( 87.86 -0.12)
12 C MulP 1.99 1.99 sum 3.99 diff 0.00 ( 37.48 179.97) Ml 0.00 ( 49.43 65.48) Ml+s 0.00 ( 37.38 179.80)
13 C MulP 2.02 2.02 sum 4.04 diff 0.00 ( 67.21 -0.19) Ml 0.00 (118.54 46.59) Ml+s 0.00 ( 67.33 -0.06)
14 C MulP 2.01 2.01 sum 4.01 diff 0.00 (111.44 179.98) Ml 0.00 ( 97.10 -57.22) Ml+s 0.00 (112.06 181.80)
15 C MulP 1.99 1.99 sum 3.98 diff 0.00 (116.78 179.58) Ml 0.00 (121.50 -70.43) Ml+s 0.00 (117.01 179.93)
16 C MulP 1.99 1.99 sum 3.98 diff 0.00 ( 58.93 179.68) Ml 0.00 (139.36 65.40) Ml+s 0.00 ( 59.15 179.39)
17 C MulP 2.00 2.00 sum 4.00 diff 0.00 ( 30.02 179.98) Ml 0.00 ( 61.07 -37.43) Ml+s 0.00 ( 29.59 180.53)
18 C MulP 1.99 1.99 sum 3.98 diff 0.00 ( 93.15 180.26) Ml 0.00 (154.55 -37.04) Ml+s 0.00 ( 93.45 180.35)
19 C MulP 1.98 1.98 sum 3.96 diff 0.00 (133.38 0.06) Ml 0.00 (100.88 31.83) Ml+s 0.00 (133.22 0.31)
20 C MulP 1.96 1.96 sum 3.93 diff 0.00 (102.55 -0.48) Ml 0.00 (110.54 27.04) Ml+s 0.00 (102.74 0.04)
..........
......

Sum of MulP: up = 322.00000 down = 322.00000
total= 644.00000 ideal(neutral)= 644.00000
<TRAN_Add_Density_Lead>
<DFT> Total Spin Moment (muB) 0.000000001 Angles 172.404977898 180.028743333
<DFT> Total Orbital Moment (muB) 0.000000000 Angles 84.529913352 -58.461368701
<DFT> Total Moment (muB) 0.000000001 Angles 173.172118547 193.798980429
<DFT> Mixing_weight= 0.001091057546
<DFT> Uele = -385.503116818531 dUele = 1.000000000000
<DFT> NormRD = 0.288891087180 Criterion = 0.000000000100

******************* MD= 1 SCF= 3 *******************
<TRAN_Poisson_FD> Solving Poisson's equation...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
<NEGF> Solving the eigenvalue problem...
KGrids1: 0.00000
KGrids2: 0.00000
KGrids3: 0.00000
<Band_DFT> Eigen, time=11.722547
<Band_DFT> DM, time=0.000001
1 C MulP 2.00 2.00 sum 4.00 diff 0.00 ( 67.02 180.40) Ml 0.00 (106.99 50.10) Ml+s 0.00 ( 67.04 179.70)
2 C MulP 2.04 2.04 sum 4.09 diff 0.00 ( 84.07 0.09) Ml 0.00 ( 58.26 -31.26) Ml+s 0.00 ( 83.38 -0.60)
3 C MulP 2.03 2.03 sum 4.05 diff 0.00 ( 93.79 0.39) Ml 0.00 (113.67 -0.65) Ml+s 0.00 ( 93.91 0.39)
4 C MulP 1.96 1.96 sum 3.93 diff 0.00 (137.32 180.42) Ml 0.00 ( 50.49 -1.60) Ml+s 0.00 (137.41 180.44)
5 C MulP 2.02 2.02 sum 4.04 diff 0.00 (155.29 179.74) Ml 0.00 (121.58 -75.73) Ml+s 0.00 (155.38 180.13)
6 C MulP 1.99 1.99 sum 3.98 diff 0.00 ( 72.44 0.04) Ml 0.00 (122.30 198.16) Ml+s 0.00 ( 72.98 -0.52)
7 C MulP 1.98 1.98 sum 3.96 diff 0.00 ( 6.11 181.72) Ml 0.00 ( 94.93 65.58) Ml+s 0.00 ( 6.00 179.42)
8 C MulP 1.99 1.99 sum 3.98 diff 0.00 ( 89.51 -0.07) Ml 0.00 (141.83 -11.98) Ml+s 0.00 ( 91.50 -0.39)
9 C MulP 2.02 2.02 sum 4.05 diff 0.00 (125.88 178.97) Ml 0.00 (142.88 6.41) Ml+s 0.00 (126.68 178.89)
10 C MulP 2.01 2.01 sum 4.01 diff 0.00 ( 2.14 176.83) Ml 0.00 ( 95.21 244.19) Ml+s 0.00 ( 2.30 184.65)
11 C MulP 1.99 1.99 sum 3.98 diff 0.00 ( 81.18 -0.06) Ml 0.00 ( 14.67 36.27) Ml+s 0.00 ( 80.66 0.03)
12 C MulP 1.99 1.99 sum 3.99 diff 0.00 ( 50.11 180.06) Ml 0.00 ( 60.43 -8.39) Ml+s 0.00 ( 49.45 180.18)
13 C MulP 2.02 2.02 sum 4.04 diff 0.00 ( 62.30 -0.00) Ml 0.00 (119.12 -54.41) Ml+s 0.00 ( 62.64 -0.42)
14 C MulP 2.01 2.01 sum 4.01 diff 0.00 (149.27 4.99) Ml 0.00 ( 44.67 117.32) Ml+s 0.00 (147.98 13.91)
15 C MulP 1.99 1.99 sum 3.98 diff 0.00 (131.13 180.24) Ml 0.00 (123.56 -63.52) Ml+s 0.00 (131.36 180.58)
16 C MulP 1.99 1.99 sum 3.98 diff 0.00 ( 20.35 179.39) Ml 0.00 (131.55 145.99) Ml+s 0.00 ( 20.70 178.89)
17 C MulP 2.00 2.00 sum 4.00 diff 0.00 ( 30.81 179.14) Ml 0.00 ( 69.76 -4.17) Ml+s 0.00 ( 30.67 179.15)
18 C MulP 1.99 1.99 sum 3.98 diff 0.00 (101.37 179.90) Ml 0.00 ( 92.82 -35.08) Ml+s 0.00 (101.43 180.07)
19 C MulP 1.98 1.98 sum 3.96 diff 0.00 (146.50 -1.48) Ml 0.00 (119.22 266.96) Ml+s 0.00 (146.76 -2.93)
20 C MulP 1.96 1.96 sum 3.93 diff 0.00 ( 82.92 0.37) Ml 0.00 ( 98.66 125.43) Ml+s 0.00 ( 83.15 2.70)
..........
......

Sum of MulP: up = 322.00000 down = 322.00000
total= 644.00000 ideal(neutral)= 644.00000
<TRAN_Add_Density_Lead>
<DFT> Total Spin Moment (muB) 0.000000003 Angles 176.020844725 179.998136550
<DFT> Total Orbital Moment (muB) 0.000000000 Angles 146.907781331 2.988364976
<DFT> Total Moment (muB) 0.000000003 Angles 177.048807876 179.053243694
<DFT> Mixing_weight= 0.050000000000
<DFT> Uele = -385.479879609925 dUele = 1.000000000000
<DFT> NormRD = 0.288795993472 Criterion = 0.000000000100

******************* MD= 1 SCF= 4 *******************
<TRAN_Poisson_FD> Solving Poisson's equation...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
<NEGF> Solving the eigenvalue problem...
<TRAN_DFT>
KGrids2: 0.00000
KGrids3: 0.00000
<TRAN_DFT> time=1389.208124
1 C MulP 1.98 1.98 sum 3.95 diff 0.00 (108.46 4.38) Ml 0.00 ( 0.00 0.00) Ml+s 0.00 (108.46 4.38)
2 C MulP 1.91 1.91 sum 3.82 diff 0.00 ( 39.07 169.58) Ml 0.00 ( 0.00 0.00) Ml+s 0.00 ( 38.98 169.58)
3 C MulP 1.75 1.75 sum 3.50 diff 0.00 (128.40 -21.13) Ml 0.00 ( 0.00 0.00) Ml+s 0.00 (122.03 -21.13)
4 C MulP 1.57 1.57 sum 3.14 diff 0.00 ( 40.28 180.88) Ml 0.00 (180.00 0.00) Ml+s 0.00 ( 41.94 180.88)
5 C MulP 1.99 1.99 sum 3.98 diff 0.00 ( 66.76 2.51) Ml 0.00 (180.00 0.00) Ml+s 0.00 ( 66.77 2.51)
6 C MulP 1.92 1.92 sum 3.84 diff 0.00 ( 62.61 118.35) Ml 0.00 (180.00 0.00) Ml+s 0.00 ( 62.62 118.35)
7 C MulP 1.56 1.56 sum 3.13 diff 0.00 ( 65.55 168.55) Ml 0.00 (180.00 0.00) Ml+s 0.00 ( 65.57 168.55)
8 C MulP 1.56 1.56 sum 3.12 diff 0.00 (138.76 -17.30) Ml 0.00 ( 0.00 0.00) Ml+s 0.00 (137.47 -17.30)
9 C MulP 2.00 2.00 sum 4.00 diff 0.00 ( 94.77 0.06) Ml 0.00 ( 90.00 0.00) Ml+s 0.00 ( 94.77 0.06)
10 C MulP 1.93 1.93 sum 3.87 diff 0.00 (124.87 115.45) Ml 0.00 ( 0.00 0.00) Ml+s 0.00 (124.82 115.45)
11 C MulP 1.57 1.57 sum 3.13 diff 0.00 ( 39.25 141.20) Ml 0.00 (180.00 0.00) Ml+s 0.00 ( 39.46 141.20)
12 C MulP 1.56 1.56 sum 3.12 diff 0.00 (119.12 175.39) Ml 0.00 ( 90.00 0.00) Ml+s 0.00 (119.14 175.39)
13 C MulP 1.99 1.99 sum 3.98 diff 0.00 ( 94.62 4.01) Ml 0.00 ( 0.00 0.00) Ml+s 0.00 ( 94.61 4.01)
14 C MulP 1.93 1.93 sum 3.87 diff 0.00 (127.74 0.53) Ml 0.00 (180.00 0.00) Ml+s 0.00 (127.75 0.53)
15 C MulP 1.57 1.57 sum 3.13 diff 0.00 (100.82 166.06) Ml 0.00 ( 0.00 0.00) Ml+s 0.00 (100.68 166.06)
16 C MulP 1.56 1.56 sum 3.12 diff 0.00 ( 76.28 3.73) Ml 0.00 (180.00 0.00) Ml+s 0.00 ( 84.32 3.73)
17 C MulP 1.98 1.98 sum 3.95 diff 0.00 ( 92.25 5.29) Ml 0.00 (180.00 0.00) Ml+s 0.00 ( 92.25 5.29)
18 C MulP 1.92 1.92 sum 3.84 diff 0.00 ( 80.23 152.71) Ml 0.00 ( 0.00 0.00) Ml+s 0.00 ( 80.22 152.71)
19 C MulP 1.56 1.56 sum 3.13 diff 0.00 ( 88.99 185.25) Ml 0.00 ( 0.00 0.00) Ml+s 0.00 ( 88.93 185.25)
20 C MulP 1.57 1.57 sum 3.14 diff 0.00 ( 22.84 -56.90) Ml 0.00 ( 0.00 0.00) Ml+s 0.00 ( 22.06 -56.90)
..........
......

Sum of MulP: up = 341.46116 down = 341.46116
total= 682.92232 ideal(neutral)= 644.00000
<TRAN_Add_Density_Lead>
<DFT> Total Spin Moment (muB) 0.000000000 Angles 126.837373812 77.410819529
<DFT> Total Orbital Moment (muB) 0.000000000 Angles 180.000000000 0.000000000
<DFT> Total Moment (muB) 0.000000000 Angles 128.377894975 77.410819529
<DFT> Mixing_weight= 0.016948422721
<DFT> Uele = 0.000000000000 dUele = 1.000000000000
<DFT> NormRD = 0.403294793128 Criterion = 0.000000000100

******************* MD= 1 SCF= 5 *******************
<TRAN_Poisson_FD> Solving Poisson's equation...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
<NEGF> Solving the eigenvalue problem...
<TRAN_DFT>
KGrids2: 0.00000
KGrids3: 0.00000
<TRAN_DFT> time=1389.719757
1 C MulP 1.97 1.97 sum 3.94 diff 0.00 (108.46 4.38) Ml 0.00 ( 0.00 0.00) Ml+s 0.00 (108.45 4.38)
2 C MulP 1.91 1.91 sum 3.82 diff 0.00 ( 39.05 169.56) Ml 0.00 ( 0.00 0.00) Ml+s 0.00 ( 39.03 169.56)
3 C MulP 1.75 1.75 sum 3.50 diff 0.00 (127.84 -19.90) Ml 0.00 ( 0.00 0.00) Ml+s 0.00 (126.55 -19.90)
4 C MulP 1.57 1.57 sum 3.15 diff 0.00 ( 40.11 180.89) Ml 0.00 (180.00 0.00) Ml+s 0.00 ( 40.25 180.89)
5 C MulP 1.99 1.99 sum 3.98 diff 0.00 ( 66.82 2.51) Ml 0.00 ( 90.00 0.00) Ml+s 0.00 ( 66.82 2.51)
6 C MulP 1.92 1.92 sum 3.83 diff 0.00 ( 62.50 118.34) Ml 0.00 ( 0.00 0.00) Ml+s 0.00 ( 62.50 118.34)
7 C MulP 1.56 1.56 sum 3.13 diff 0.00 ( 65.18 168.51) Ml 0.00 ( 0.00 0.00) Ml+s 0.00 ( 65.15 168.51)
8 C MulP 1.57 1.57 sum 3.14 diff 0.00 (138.87 -17.21) Ml 0.00 ( 0.00 0.00) Ml+s 0.00 (138.57 -17.21)
9 C MulP 1.99 1.99 sum 3.99 diff 0.00 ( 94.77 0.06) Ml 0.00 ( 90.00 0.00) Ml+s 0.00 ( 94.77 0.06)
10 C MulP 1.93 1.93 sum 3.86 diff 0.00 (125.14 115.19) Ml 0.00 ( 90.00 0.00) Ml+s 0.00 (125.14 115.18)
11 C MulP 1.57 1.57 sum 3.14 diff 0.00 ( 39.31 140.29) Ml 0.00 (180.00 0.00) Ml+s 0.00 ( 39.40 140.29)
12 C MulP 1.57 1.57 sum 3.14 diff 0.00 (120.34 175.75) Ml 0.00 ( 90.00 0.00) Ml+s 0.00 (120.37 175.74)
13 C MulP 1.99 1.99 sum 3.98 diff 0.00 ( 94.64 4.01) Ml 0.00 ( 90.00 0.00) Ml+s 0.00 ( 94.64 4.01)
14 C MulP 1.93 1.93 sum 3.86 diff 0.00 (127.68 0.54) Ml 0.00 ( 90.00 0.00) Ml+s 0.00 (127.68 0.54)
15 C MulP 1.57 1.57 sum 3.14 diff 0.00 (100.96 165.82) Ml 0.00 ( 0.00 0.00) Ml+s 0.00 (100.90 165.82)
16 C MulP 1.57 1.57 sum 3.14 diff 0.00 ( 76.28 3.91) Ml 0.00 (180.00 0.00) Ml+s 0.00 ( 78.09 3.91)
17 C MulP 1.97 1.97 sum 3.94 diff 0.00 ( 92.25 5.29) Ml 0.00 (180.00 0.00) Ml+s 0.00 ( 92.25 5.29)
18 C MulP 1.92 1.92 sum 3.83 diff 0.00 ( 80.08 152.71) Ml 0.00 (180.00 0.00) Ml+s 0.00 ( 80.09 152.71)
19 C MulP 1.56 1.56 sum 3.13 diff 0.00 ( 88.54 185.25) Ml 0.00 (180.00 0.00) Ml+s 0.00 ( 88.58 185.25)
20 C MulP 1.57 1.57 sum 3.15 diff 0.00 ( 23.34 -55.51) Ml 0.00 ( 0.00 0.00) Ml+s 0.00 ( 23.26 -55.51)
..........
......

Sum of MulP: up = 338.17748 down = 338.17748
total= 676.35495 ideal(neutral)= 644.00000
<TRAN_Add_Density_Lead>
<DFT> Total Spin Moment (muB) 0.000000000 Angles 127.546734938 70.623244814
<DFT> Total Orbital Moment (muB) 0.000000000 Angles 180.000000000 0.000000000
<DFT> Total Moment (muB) 0.000000000 Angles 128.967491970 70.623244814
<DFT> Mixing_weight= 0.050000000000
<DFT> Uele = 0.000000000000 dUele = 1.000000000000
<DFT> NormRD = 0.368938837448 Criterion = 0.000000000100

...

******************* MD= 1 SCF=28 *******************
<TRAN_Poisson_FD> Solving Poisson's equation...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
<NEGF> Solving the eigenvalue problem...
<TRAN_DFT>
KGrids2: 0.00000
KGrids3: 0.00000
slurmstepd: *** JOB 861622 CANCELLED AT 2016-03-08T07:55:28 *** on node039
mpirun: killing job...
メンテ
Re: Transport calculation not converging ( No.2 )
Date: 2016/03/10 18:56
Name: Artem Pulkin

Your NormRD is monotonically reduced thus your calculation is actually converging. You have nice small weights and I would expect it converge around 100-150 iterations.
メンテ

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