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Gold nanowire NEGF simulation no convergence
Date: 2014/05/08 04:32
Name: Hassan   <hassan_typon@hotmail.com>

#
# File Name
#

System.CurrrentDirectory ./ # default=./
System.Name negf-builder__au_wire_100_dir_100_surface_3A_cradius_12A_device_unrelaxed
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (0-2)


NEGF.filename.hks.l lead-builder__au_wire_100_dir_100_surface_3A_cradius_12A_device_unrelaxed.hks
NEGF.filename.hks.r lead-builder__au_wire_100_dir_100_surface_3A_cradius_12A_device_unrelaxed.hks

NEGF.Num.Poles 150 # 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 -10.0 10.0 5.0e-3 #default=-10.0 10.0 5.0e-3 (eV)
NEGF.Dos.energy.div 200 # default=200
NEGF.Dos.Kgrid 10 10 # default=1 1

NEGF.tran.energydiv 200 # default=200
NEGF.tran.energyrange -5.0 5.0 1.0e-3 # default=-10.0 10.0 1.0e-3 (eV)
NEGF.tran.Kgrid 1 1 # default= 1 1





#
# Definition of Atomic Species
#

Species.Number 1
<Definition.of.Atomic.Species
Au Au7.0-s4p3d2f2 Au_PBE13
Definition.of.Atomic.Species>



#
#Central Region
#
Atoms.Number 36
Atoms.SpeciesAndCoordinates.Unit Ang
<Atoms.SpeciesAndCoordinates
1 Au 2.49509512 2.49509512 1.0195625 8.5 8.5
...
35 Au 6.57334512 4.53422012 15.2934375 8.5 8.5
36 Au 4.53422012 6.57334512 15.2934375 8.5 8.5
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU

#
#Lattice vectors for central region
#

<Atoms.UnitVectors
0.000 0.000 16.313
9.068440244920.000 0.000
0.000 9.06844024492 0.000
Atoms.UnitVectors>

#
#Left Lead
#
LeftLeadAtoms.Number 18
LeftLeadAtoms.SpeciesAndCoordinates.Unit Ang
<LeftLeadAtoms.SpeciesAndCoordinates
1 Au 2.49509512 2.49509512 -7.1369375 8.5 8.5
...
17 Au 6.57334512 4.53422012 -1.0195625 8.5 8.5
18 Au 4.53422012 6.57334512 -1.0195625 8.5 8.5
LeftLeadAtoms.SpeciesAndCoordinates>

#
#Lattice vectors for left lead
#

<LeftLeadAtoms.UnitVectors
0.000 0.000 8.1565
9.068440244920.000 0.000
0.000 9.06844024492 0.000
LeftLeadAtoms.UnitVectors>

#
#Right Lead
#
RightLeadAtoms.Number 18
RightLeadAtoms.SpeciesAndCoordinates.Unit Ang
<RightLeadAtoms.SpeciesAndCoordinates
1 Au 2.49509512 2.49509512 17.3325625 8.5 8.5
...
16 Au 2.49509512 4.53422012 23.4499375 8.5 8.5
17 Au 6.57334512 4.53422012 23.4499375 8.5 8.5
18 Au 4.53422012 6.57334512 23.4499375 8.5 8.5
RightLeadAtoms.SpeciesAndCoordinates>

#
#Lattice vectors for right lead
#

<RightLeadAtoms.UnitVectors
0.000 0.000 8.1565
9.068440244920.000 0.000
0.000 9.06844024492 0.000
RightLeadAtoms.UnitVectors>

#
# SCF or Electronic System
#

scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 100.0 # default=150 (Ry)
scf.maxIter 100 # default=40
scf.EigenvalueSolver NEGF # DC|GDC|Cluster|Band
scf.lapack.dste dstegr # 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.Init.Mixing.Weight 0.100 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.250 # default=0.40
scf.Mixing.History 25 # default=5
scf.Mixing.StartPulay 45 # default=6
scf.Mixing.EveryPulay 2 # default=6
scf.Kerker.factor 1.0 # default=1.0
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)
scf.restart on


My system is above.

I have tried Gr-Pulay, RMM-DIISK and nothing leads to convergence.

<DFT> NormRD = 1.000000000000 Criterion = 0.000001000000
<DFT> NormRD = 0.164567655562 Criterion = 0.000001000000
<DFT> NormRD = 0.150414305061 Criterion = 0.000001000000
<DFT> NormRD = 0.177762515122 Criterion = 0.000001000000
<DFT> NormRD = 0.172971625566 Criterion = 0.000001000000
<DFT> NormRD = 0.410052082542 Criterion = 0.000001000000
<DFT> NormRD = 0.160919655141 Criterion = 0.000001000000
<DFT> NormRD = 0.132320692744 Criterion = 0.000001000000
<DFT> NormRD = 0.158639537911 Criterion = 0.000001000000
<DFT> NormRD = 0.125281450853 Criterion = 0.000001000000
<DFT> NormRD = 0.125730192856 Criterion = 0.000001000000
<DFT> NormRD = 0.123187744017 Criterion = 0.000001000000
<DFT> NormRD = 0.142597406843 Criterion = 0.000001000000
<DFT> NormRD = 0.129919089301 Criterion = 0.000001000000
<DFT> NormRD = 0.396376397520 Criterion = 0.000001000000
<DFT> NormRD = 0.174410864024 Criterion = 0.000001000000
<DFT> NormRD = 0.178902760339 Criterion = 0.000001000000
<DFT> NormRD = 0.181061717501 Criterion = 0.000001000000
<DFT> NormRD = 0.182043189285 Criterion = 0.000001000000
<DFT> NormRD = 0.182519598463 Criterion = 0.000001000000
<DFT> NormRD = 0.182754314607 Criterion = 0.000001000000
<DFT> NormRD = 0.182884691810 Criterion = 0.000001000000
<DFT> NormRD = 0.183014817969 Criterion = 0.000001000000
<DFT> NormRD = 0.183142539666 Criterion = 0.000001000000
<DFT> NormRD = 0.183270220119 Criterion = 0.000001000000
<DFT> NormRD = 0.183396698490 Criterion = 0.000001000000
<DFT> NormRD = 0.183522772670 Criterion = 0.000001000000
<DFT> NormRD = 0.183648320932 Criterion = 0.000001000000
<DFT> NormRD = 0.183772548602 Criterion = 0.000001000000
<DFT> NormRD = 0.183896157665 Criterion = 0.000001000000
<DFT> NormRD = 0.184017754069 Criterion = 0.000001000000
<DFT> NormRD = 0.184138784304 Criterion = 0.000001000000
<DFT> NormRD = 0.184259290027 Criterion = 0.000001000000
<DFT> NormRD = 0.184378365677 Criterion = 0.000001000000
<DFT> NormRD = 0.184496240020 Criterion = 0.000001000000
<DFT> NormRD = 0.184613044131 Criterion = 0.000001000000
<DFT> NormRD = 0.184729032072 Criterion = 0.000001000000
<DFT> NormRD = 0.184843715351 Criterion = 0.000001000000
<DFT> NormRD = 0.184957725624 Criterion = 0.000001000000
<DFT> NormRD = 0.185071251094 Criterion = 0.000001000000
<DFT> NormRD = 0.185184153902 Criterion = 0.000001000000
<DFT> NormRD = 0.185296779460 Criterion = 0.000001000000
<DFT> NormRD = 0.185407708412 Criterion = 0.000001000000
<DFT> NormRD = 0.185518384309 Criterion = 0.000001000000
<DFT> NormRD = 0.185628498834 Criterion = 0.000001000000
<DFT> NormRD = 0.185738290961 Criterion = 0.000001000000
Pulay Starts
<DFT> NormRD = 2.378812328752 Criterion = 0.000001000000
<DFT> NormRD = 2.280710779255 Criterion = 0.000001000000
<DFT> NormRD = 2.598930367113 Criterion = 0.000001000000
<DFT> NormRD = 2.597496033996 Criterion = 0.000001000000
<DFT> NormRD = 2.313555315418 Criterion = 0.000001000000
<DFT> NormRD = 9.802171061726 Criterion = 0.000001000000
<DFT> NormRD = 0.878744953560 Criterion = 0.000001000000
<DFT> NormRD = 0.419585472280 Criterion = 0.000001000000
<DFT> NormRD = 0.259292900062 Criterion = 0.000001000000
@DFT> NormRD = 0.199720123829 Criterion = 0.000001000000
<DFT> NormRD = 1.148097793298 Criterion = 0.000001000000
<DFT> NormRD = 1.125217790776 Criterion = 0.000001000000
<DFT> NormRD = 1.530705057072 Criterion = 0.000001000000
<DFT> NormRD = 1.171509600298 Criterion = 0.000001000000
<DFT> NormRD = 1.936094930688 Criterion = 0.000001000000
<DFT> NormRD = 1.593986130003 Criterion = 0.000001000000
<DFT> NormRD = 2.172663933314 Criterion = 0.000001000000
<DFT> NormRD = 1.605148358272 Criterion = 0.000001000000
<DFT> NormRD = 2.713694759299 Criterion = 0.000001000000
<DFT> NormRD = 2.061376427261 Criterion = 0.000001000000
<DFT> NormRD = 2.972449472482 Criterion = 0.000001000000
<DFT> NormRD = 2.073985682523 Criterion = 0.000001000000
<DFT> NormRD = 3.018683948880 Criterion = 0.000001000000
<DFT> NormRD = 2.149458715221 Criterion = 0.000001000000
<DFT> NormRD = 3.265692799321 Criterion = 0.000001000000
<DFT> NormRD = 2.350119733803 Criterion = 0.000001000000
<DFT> NormRD = 1.352477854859 Criterion = 0.000001000000
<DFT> NormRD = 1.000000000000 Criterion = 0.000001000000
<DFT> NormRD = 0.164567655562 Criterion = 0.000001000000
<DFT> NormRD = 0.150414305061 Criterion = 0.000001000000
<DFT> NormRD = 0.177762515122 Criterion = 0.000001000000
<DFT> NormRD = 0.172971625566 Criterion = 0.000001000000
<DFT> NormRD = 0.410052082542 Criterion = 0.000001000000
<DFT> NormRD = 0.160919655141 Criterion = 0.000001000000
<DFT> NormRD = 0.132320692744 Criterion = 0.000001000000
<DFT> NormRD = 0.158639537911 Criterion = 0.000001000000
<DFT> NormRD = 0.125281450853 Criterion = 0.000001000000
<DFT> NormRD = 0.125730192856 Criterion = 0.000001000000
<DFT> NormRD = 0.123187744017 Criterion = 0.000001000000
<DFT> NormRD = 0.142597406843 Criterion = 0.000001000000
<DFT> NormRD = 0.129919089301 Criterion = 0.000001000000
<DFT> NormRD = 0.396376397520 Criterion = 0.000001000000
<DFT> NormRD = 0.174410864024 Criterion = 0.000001000000
<DFT> NormRD = 0.178902760339 Criterion = 0.000001000000
<DFT> NormRD = 0.181061717501 Criterion = 0.000001000000
<DFT> NormRD = 0.182043189285 Criterion = 0.000001000000
<DFT> NormRD = 0.182519598463 Criterion = 0.000001000000
<DFT> NormRD = 0.182754314607 Criterion = 0.000001000000
<DFT> NormRD = 0.182884691810 Criterion = 0.000001000000
<DFT> NormRD = 0.183014817969 Criterion = 0.000001000000
<DFT> NormRD = 0.183142539666 Criterion = 0.000001000000
<DFT> NormRD = 0.183270220119 Criterion = 0.000001000000
<DFT> NormRD = 0.183396698490 Criterion = 0.000001000000
<DFT> NormRD = 0.183522772670 Criterion = 0.000001000000
<DFT> NormRD = 0.183648320932 Criterion = 0.000001000000
<DFT> NormRD = 0.183772548602 Criterion = 0.000001000000
<DFT> NormRD = 0.183896157665 Criterion = 0.000001000000
<DFT> NormRD = 0.184017754069 Criterion = 0.000001000000
<DFT> NormRD = 0.184138784304 Criterion = 0.000001000000
<DFT> NormRD = 0.184259290027 Criterion = 0.000001000000
<DFT> NormRD = 0.184378365677 Criterion = 0.000001000000
<DFT> NormRD = 0.184496240020 Criterion = 0.000001000000
<DFT> NormRD = 0.184613044131 Criterion = 0.000001000000
<DFT> NormRD = 0.184729032072 Criterion = 0.000001000000
<DFT> NormRD = 0.184843715351 Criterion = 0.000001000000
<DFT> NormRD = 0.184957725624 Criterion = 0.000001000000
<DFT> NormRD = 0.185071251094 Criterion = 0.000001000000
<DFT> NormRD = 0.185184153902 Criterion = 0.000001000000
<DFT> NormRD = 0.185296779460 Criterion = 0.000001000000
<DFT> NormRD = 0.185407708412 Criterion = 0.000001000000
<DFT> NormRD = 0.185518384309 Criterion = 0.000001000000
<DFT> NormRD = 0.185628498834 Criterion = 0.000001000000
<DFT> NormRD = 0.185738290961 Criterion = 0.000001000000
Pulay Starts
<DFT> NormRD = 2.378812328752 Criterion = 0.000001000000
<DFT> NormRD = 2.280710779255 Criterion = 0.000001000000
<DFT> NormRD = 2.598930367113 Criterion = 0.000001000000
<DFT> NormRD = 2.597496033996 Criterion = 0.000001000000
<DFT> NormRD = 2.313555315418 Criterion = 0.000001000000
<DFT> NormRD = 9.802171061726 Criterion = 0.000001000000
<DFT> NormRD = 0.878744953560 Criterion = 0.000001000000
<DFT> NormRD = 0.419585472280 Criterion = 0.000001000000
<DFT> NormRD = 0.259292900062 Criterion = 0.000001000000
@DFT> NormRD = 0.199720123829 Criterion = 0.000001000000
<DFT> NormRD = 1.148097793298 Criterion = 0.000001000000
<DFT> NormRD = 1.125217790776 Criterion = 0.000001000000
<DFT> NormRD = 1.530705057072 Criterion = 0.000001000000
<DFT> NormRD = 1.171509600298 Criterion = 0.000001000000
<DFT> NormRD = 1.936094930688 Criterion = 0.000001000000
<DFT> NormRD = 1.593986130003 Criterion = 0.000001000000
<DFT> NormRD = 2.172663933314 Criterion = 0.000001000000
<DFT> NormRD = 1.605148358272 Criterion = 0.000001000000
<DFT> NormRD = 2.713694759299 Criterion = 0.000001000000
<DFT> NormRD = 2.061376427261 Criterion = 0.000001000000
<DFT> NormRD = 2.972449472482 Criterion = 0.000001000000
<DFT> NormRD = 2.073985682523 Criterion = 0.000001000000
<DFT> NormRD = 3.018683948880 Criterion = 0.000001000000
<DFT> NormRD = 2.149458715221 Criterion = 0.000001000000
<DFT> NormRD = 3.265692799321 Criterion = 0.000001000000
<DFT> NormRD = 2.350119733803 Criterion = 0.000001000000
<DFT> NormRD = 1.352477854859 Criterion = 0.000001000000


Do you have any suggestions on how I can achieve this? I have only 76 atoms in the nanowire. Would another method be better? Am I using the wrong pseudopotential?

Thanks for your help.
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Re: Gold nanowire NEGF simulation no convergence ( No.1 )
Date: 2014/05/09 14:48
Name: Umar   <umarfarooqphysics@gmail.com>

Dear,
some days before I was encountering the same problem with a half metallic system
I think the electron temperature should be
600 in the case of metals
and use the larger value of

use larger value of scf.Mixing.History i suggest 40

if it does not work use, more larger value of scf.Mixing.StartPulay which would take u close to the convergence state, before start of the pulay type mixing.


do not use scf.Kerker.factor so that the code will determine the value of Kerker factor which is I think more appropriate in most cases.

umar
メンテ
Re: Gold nanowire NEGF simulation no convergence ( No.2 )
Date: 2014/05/16 06:51
Name: Hassan  <hassan_typon@hotmail.com>

Thank you for your suggestions Umar. I will try this and report back.

-Hassan Farooq
メンテ
Re: Gold nanowire NEGF simulation no convergence ( No.3 )
Date: 2014/08/09 05:43
Name: Hassan Farooq  <hassan.typon@gmail.com>

It never worked. I gave up on this simulator and moved to QuantumWise Atomistix.
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Page: [1]