 Re: Spin Polarization NEGF Calculation ( No.1 ) |
- Date: 2014/05/02 20:29
- Name: Artem <artem.pulkin@epfl.ch>
- Hi!
There may be something wrong with atomic structure of your setup. Are you sure you have periodic boundary conditions for your test run? Are you sure that you reached your scf convergence criterion? Can you provide your output and leads input files here?
Please take note that the leads' x dimensions are slightly different: 8.38292 for the left lead and 8.38316 for the right lead. Do they coincide with your leads input file?
|
| Re: Spin Polarization NEGF Calculation ( No.2 ) |
- Date: 2014/05/05 16:32
- Name: Umar <umarfarooqphysics@gmail.com>
- Dear Artem ,
Really thanks for your help,
I have checked the output files the structure is same as we wanted . (cif,xyz output files)
the Periodic BC are applied for test calculation.
yes I reached the scf convergence as you can see in the output file
Structure relaxation is done by the VASP I use the same structure parameters.
Can the difference in lengths make significant impact on results
i have one question as mentioned in the Physical review paper 81 035116 page-7 "In the system having long a-axis tends to obtained an un-physical charge distribution" can it be a reason because in the case of NEGF calculation i have very long a that is 25.1490001678 aug. how much long a we can deal easily with openmx .
these are my input files fore lead and in the last the output file from the NEGF calculation
#############################################################################
# my right lead:
#############################################################################
#
# File Name
#
System.CurrrentDirectory ./ # default=./
DATA.PATH /home/umar/openmx/openmx3.7/DFT_DATA13
System.Name lead-r
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 2 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 2
<Definition.of.Atomic.Species
C C6.0-s2p2d1 C_PBE13
N N6.0-s2p2d1 N_PBE13
Definition.of.Atomic.Species>
NEGF.output_hks true
NEGF.filename.hks lead-r.hks
#
# Atoms
#
Atoms.Number 28
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 C 18.99403 1.55112 1.04484 2.2 1.8
2 C 16.98639 2.71514 0.97164 2.2 1.8
3 C 18.99227 3.88410 0.89736 2.2 1.8
4 C 19.71908 5.13650 0.97116 2.2 1.8
5 C 23.18235 3.96464 0.89580 2.2 1.8
6 C 21.17898 5.13359 0.97344 2.2 1.8
7 C 23.18486 6.29752 1.05432 2.2 1.8
8 C 23.90966 7.55185 0.97872 2.2 1.8
9 C 18.99403 6.39122 1.04484 2.2 1.8
10 C 16.98639 7.55514 0.97164 2.2 1.8
11 C 18.99227 8.72410 0.89736 2.2 1.8
12 C 19.71908 0.29640 0.97116 2.2 1.8
13 C 23.18235 8.80464 0.89580 2.2 1.8
14 C 21.17898 0.29359 0.97344 2.2 1.8
15 C 23.18486 1.45752 1.05432 2.2 1.8
16 C 23.90966 2.71185 0.97872 2.2 1.8
17 N 17.65510 1.57358 1.26648 2.8 2.2
18 N 19.66400 2.71766 0.97728 2.8 2.2
19 N 17.65409 3.85893 0.67284 2.8 2.2
20 N 21.84518 3.99281 0.66720 2.8 2.2
21 N 23.85257 5.13137 0.96456 2.8 2.2
22 N 21.84719 6.27264 1.28928 2.8 2.2
23 N 17.65510 6.41358 1.26648 2.8 2.2
24 N 19.66400 7.55766 0.97728 2.8 2.2
25 N 17.65409 8.69874 0.67284 2.8 2.2
26 N 21.84518 8.83271 0.66720 2.8 2.2
27 N 23.85257 0.29137 0.96456 2.8 2.2
28 N 21.84719 1.43264 1.28928 2.8 2.2
Atoms.SpeciesAndCoordinates>
#
<Atoms.UnitVectors
8.3830000000 0.0000000000 0.0000000000
0.0000000000 9.6800003052 0.0000000000
0.0000000000 0.0000000000 12.0000000000
Atoms.UnitVectors>
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 300.0 # default=150 (Ry)
#scf.Ngrid 20 20 20
scf.maxIter 1000 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 1 9 9 # means n1 x n2 x n3
scf.ProExpn.VNA on # default=on
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.30 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.700 # default=0.40
scf.Mixing.History 5 # default=5
scf.Mixing.StartPulay 15 # default=6
scf.Mixing.EveryPulay 1 # default=5
scf.criterion 1.0e-7 # default=1.0e-6 (Hartree)
###########################################################################
Left lead
# File Name
#
System.CurrrentDirectory ./ # default=./
DATA.PATH /home/umar/openmx/openmx3.7/DFT_DATA13
System.Name lead-l
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 2
<Definition.of.Atomic.Species
C C6.0-s2p2d1 C_PBE13
N N6.0-s2p2d1 N_PBE13
Definition.of.Atomic.Species>
NEGF.output_hks true
NEGF.filename.hks lead-l.hks
#
# Atoms
#
Atoms.Number 28
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 C 2.22795 1.55112 1.04484 1.8 2.2
2 C 0.22031 2.71514 0.97164 1.8 2.2
3 C 2.22619 3.88410 0.89736 1.8 2.2
4 C 2.95325 5.13650 0.97116 1.8 2.2
5 C 6.41652 3.96464 0.89580 1.8 2.2
6 C 4.41315 5.13359 0.97344 1.8 2.2
7 C 6.41903 6.29752 1.05432 1.8 2.2
8 C 7.14357 7.55185 0.97872 1.8 2.2
9 C 2.22795 6.39122 1.04484 1.8 2.2
10 C 0.22031 7.55514 0.97164 1.8 2.2
11 C 2.22619 8.72410 0.89736 1.8 2.2
12 C 2.95325 0.29640 0.97116 1.8 2.2
13 C 6.41652 8.80464 0.89580 1.8 2.2
14 C 4.41315 0.29359 0.97344 1.8 2.2
15 C 6.41903 1.45752 1.05432 1.8 2.2
16 C 7.14357 2.71185 0.97872 1.8 2.2
17 N 0.88927 1.57358 1.26648 2.8 2.2
18 N 2.89792 2.71766 0.97728 2.8 2.2
19 N 0.88826 3.85893 0.67284 2.8 2.2
20 N 5.07909 3.99281 0.66720 2.8 2.2
21 N 7.08674 5.13137 0.96456 2.8 2.2
22 N 5.08110 6.27264 1.28928 2.8 2.2
23 N 0.88927 6.41358 1.26648 2.8 2.2
24 N 2.89792 7.55766 0.97728 2.8 2.2
25 N 0.88826 8.69874 0.67284 2.8 2.2
26 N 5.07909 8.83271 0.66720 2.8 2.2
27 N 7.08674 0.29137 0.96456 2.8 2.2
28 N 5.08110 1.43264 1.28928 2.8 2.2
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
8.3830000000 0.0000000000 0.0000000000
0.0000000000 9.6800003052 0.0000000000
0.0000000000 0.0000000000 12.0000000000
Atoms.UnitVectors>
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 300.0 # default=150 (Ry)
#scf.Ngrid 20 20 20
scf.maxIter 1000 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 1 9 9 # means n1 x n2 x n3
scf.ProExpn.VNA on # default=on
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.30 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.700 # default=0.40
scf.Mixing.History 5 # default=5
scf.Mixing.StartPulay 15 # default=6
scf.Mixing.EveryPulay 1 # default=5
scf.criterion 1.0e-7 # 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 1 #
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (a.u.)
###################################################################################
Thanks,
Umar
 |
| Re: Spin Polarization NEGF Calculation ( No.3 ) |
- Date: 2014/05/05 16:39
- Name: Umar <umarfarooqphysics@gmail.com>
#####################################################################################
My output from NEGF calculation
###################################################################################
***********************************************************
***********************************************************
This calculation was performed by OpenMX Ver. 3.7.8
using 128 MPI processes and 1 OpenMP threads.
Wed Apr 30 11:47:17 2014
***********************************************************
***********************************************************
System.CurrrentDirectory ./ # default=./
DATA.PATH /home01/x865far/openmx/openmx3.7/DFT_DATA13
System.Name ngf-0.0
level.of.stdout 2 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 2
<Definition.of.Atomic.Species
C C6.0-s2p2d1 C_PBE13
N N6.0-s2p2d1 N_PBE13
Definition.of.Atomic.Species>
NEGF.filename.hks.l lead-l.hks
NEGF.filename.hks.r lead-r.hks
NEGF.Num.Poles 100 # defalut=150
NEGF.scf.Kgrid 12 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)
NEGF.scf.Iter.Band 4
NEGF.Output.for.TranMain on
Dos.fileout off # on|off, default=off
NEGF.Dos.energyrange -10.0 10.0 1.0e-4 #default=-10.0 10.0 5.0e-3 (eV)
NEGF.Dos.energy.div 1000 # default=200
NEGF.Dos.Kgrid 15 1 # default=1 1
NEGF.tran.energydiv 800 # default=200
NEGF.tran.energyrange -10.0 10.0 0.001 # default=-10.0 10.0 5.0e-3 (eV)
NEGF.tran.Kgrid 1 1 # default= 1 1
Atoms.Number 28
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 C 10.61087 1.55112 1.04484 2.5 1.5
2 C 8.60322 2.71514 0.97164 2.5 1.5
3 C 10.60911 3.88410 0.89736 2.5 1.5
4 C 11.33616 5.13650 0.97116 2.5 1.5
5 C 14.79943 3.96464 0.89580 2.5 1.5
6 C 12.79606 5.13359 0.97344 2.5 1.5
7 C 14.80195 6.29752 1.05432 2.5 1.5
8 C 15.52674 7.55185 0.97872 2.5 1.5
9 C 10.61087 6.39122 1.04484 2.5 1.5
10 C 8.60322 7.55514 0.97164 2.5 1.5
11 C 10.60911 8.72410 0.89736 2.5 1.5
12 C 11.33616 0.29640 0.97116 2.5 1.5
13 C 14.79943 8.80464 0.89580 2.5 1.5
14 C 12.79606 0.29359 0.97344 2.5 1.5
15 C 14.80195 1.45752 1.05432 2.5 1.5
16 C 15.52674 2.71185 0.97872 2.5 1.5
17 N 9.27219 1.57358 1.26648 3.0 2.0
18 N 11.28084 2.71766 0.97728 3.0 2.0
19 N 9.27118 3.85893 0.67284 3.0 2.0
20 N 13.46201 3.99281 0.66720 3.0 2.0
21 N 15.46965 5.13137 0.96456 3.0 2.0
22 N 13.46427 6.27264 1.28928 3.0 2.0
23 N 9.27219 6.41358 1.26648 3.0 2.0
24 N 11.28084 7.55766 0.97728 3.0 2.0
25 N 9.27118 8.69874 0.67284 3.0 2.0
26 N 13.46201 8.83271 0.66720 3.0 2.0
27 N 15.46965 0.29137 0.96456 3.0 2.0
28 N 13.46427 1.43264 1.28928 3.0 2.0
Atoms.SpeciesAndCoordinates>
#Atoms.UnitVectors.Unit Ang # Ang|AU
#<Atoms.UnitVectors
# 25.1490001678 0.0000000000 0.0000000000
# 0.0000000000 9.6800003052 0.0000000000
# 0.0000000000 0.0000000000 12.0000000000
#Atoms.UnitVectors>
LeftLeadAtoms.Number 28
<LeftLeadAtoms.SpeciesAndCoordinates # Unit=Ang.
1 C 2.22795 1.55112 1.04484 2.5 1.5
2 C 0.22031 2.71514 0.97164 2.5 1.5
3 C 2.22619 3.88410 0.89736 2.5 1.5
4 C 2.95325 5.13650 0.97116 2.5 1.5
5 C 6.41652 3.96464 0.89580 2.5 1.5
6 C 4.41315 5.13359 0.97344 2.5 1.5
7 C 6.41903 6.29752 1.05432 2.5 1.5
8 C 7.14357 7.55185 0.97872 2.5 1.5
9 C 2.22795 6.39122 1.04484 2.5 1.5
10 C 0.22031 7.55514 0.97164 2.5 1.5
11 C 2.22619 8.72410 0.89736 2.5 1.5
12 C 2.95325 0.29640 0.97116 2.5 1.5
13 C 6.41652 8.80464 0.89580 2.5 1.5
14 C 4.41315 0.29359 0.97344 2.5 1.5
15 C 6.41903 1.45752 1.05432 2.5 1.5
16 C 7.14357 2.71185 0.97872 2.5 1.5
17 N 0.88927 1.57358 1.26648 3.0 2.0
18 N 2.89792 2.71766 0.97728 3.0 2.0
19 N 0.88826 3.85893 0.67284 3.0 2.0
20 N 5.07909 3.99281 0.66720 3.0 2.0
21 N 7.08674 5.13137 0.96456 3.0 2.0
22 N 5.08110 6.27264 1.28928 3.0 2.0
23 N 0.88927 6.41358 1.26648 3.0 2.0
24 N 2.89792 7.55766 0.97728 3.0 2.0
25 N 0.88826 8.69874 0.67284 3.0 2.0
26 N 5.07909 8.83271 0.66720 3.0 2.0
27 N 7.08674 0.29137 0.96456 3.0 2.0
28 N 5.08110 1.43264 1.28928 3.0 2.0
LeftLeadAtoms.SpeciesAndCoordinates>
#
# Lead-Right
#
RightLeadAtoms.Number 28
<RightLeadAtoms.SpeciesAndCoordinates # Unit=Ang.
1 C 18.99403 1.55112 1.04484 2.5 1.5
2 C 16.98639 2.71514 0.97164 2.5 1.5
3 C 18.99227 3.88410 0.89736 2.5 1.5
4 C 19.71908 5.13650 0.97116 2.5 1.5
5 C 23.18235 3.96464 0.89580 2.5 1.5
6 C 21.17898 5.13359 0.97344 2.5 1.5
7 C 23.18486 6.29752 1.05432 2.5 1.5
8 C 23.90966 7.55185 0.97872 2.5 1.5
9 C 18.99403 6.39122 1.04484 2.5 1.5
10 C 16.98639 7.55514 0.97164 2.5 1.5
11 C 18.99227 8.72410 0.89736 2.5 1.5
12 C 19.71908 0.29640 0.97116 2.5 1.5
13 C 23.18235 8.80464 0.89580 2.5 1.5
14 C 21.17898 0.29359 0.97344 2.5 1.5
15 C 23.18486 1.45752 1.05432 2.5 1.5
16 C 23.90966 2.71185 0.97872 2.5 1.5
17 N 17.65510 1.57358 1.26648 3.0 2.0
18 N 19.66400 2.71766 0.97728 3.0 2.0
19 N 17.65409 3.85893 0.67284 3.0 2.0
20 N 21.84518 3.99281 0.66720 3.0 2.0
21 N 23.85257 5.13137 0.96456 3.0 2.0
22 N 21.84719 6.27264 1.28928 3.0 2.0
23 N 17.65510 6.41358 1.26648 3.0 2.0
24 N 19.66400 7.55766 0.97728 3.0 2.0
25 N 17.65409 8.69874 0.67284 3.0 2.0
26 N 21.84518 8.83271 0.66720 3.0 2.0
27 N 23.85257 0.29137 0.96456 3.0 2.0
28 N 21.84719 1.43264 1.28928 3.0 2.0
RightLeadAtoms.SpeciesAndCoordinates>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization on # On|Off|NC
scf.ElectronicTemperature 600.0 # default=300 (K)
scf.energycutoff 300.0 # default=150 (Ry)
#scf.Ngrid 20 20 20
scf.maxIter 1000 # default=40
scf.EigenvalueSolver NEGF # DC|GDC|Cluster|Band
scf.Kgrid 1 1 1 # means n1 x n2 x n3
scf.ProExpn.VNA on # default=on
scf.lapack.dste dstevx # dstegr|dstedc|dstevx,
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.30 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.700 # default=0.40
scf.Kerker.factor 1.0 # default=1.0
scf.Mixing.History 40 # default=5
scf.Mixing.StartPulay 3 # default=6
scf.Mixing.EveryPulay 1 # default=5
scf.criterion 1.0e-7 # 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 1 #
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (a.u.)
scf.restart on # on |off,default=off
memory.usage.fileout off # default=off, on|off
***********************************************************
***********************************************************
Required cutoff energy (Ryd) for 3D-grids = 300.0000
Used cutoff energy (Ryd) for 3D-grids = 286.3796, 294.9520, 299.8884
Num. of grids of a-, b-, and c-axes = 256, 100, 125
Num.Grid1. 256
Num.Grid2. 100
Num.Grid3. 125
Cell_Volume = 19713.925234652274 (Bohr^3)
GridVol = 0.006160601636 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
gtv_a = 0.185643116791, 0.000000000000, 0.000000000000
gtv_b = 0.000000000000, 0.182925481462, 0.000000000000
gtv_c = 0.000000000000, 0.000000000000, 0.181413694904
|gtv_a| = 0.185643116791
|gtv_b| = 0.182925481462
|gtv_c| = 0.181413694904
***********************************************************
***********************************************************
***********************************************************
***********************************************************
SCF history at MD= 1
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= 0.000000000000
SCF= 2 NormRD= 0.295587938996 Uele= 0.000000000000
SCF= 3 NormRD= 0.253112149314 Uele= 0.000000000000
SCF= 4 NormRD= 0.276310986709 Uele= 0.000000000000
SCF= 5 NormRD= 0.188349373289 Uele= 0.000000000000
SCF= 6 NormRD= 0.350255169438 Uele= 0.000000000000
SCF= 7 NormRD= 0.345599080572 Uele= 0.000000000000
SCF= 8 NormRD= 0.481096538043 Uele= 0.000000000000
SCF= 9 NormRD= 0.246929075516 Uele= 0.000000000000
SCF= 10 NormRD= 0.198180194780 Uele= 0.000000000000
....................................................
....................................................
SCF= 9 NormRD= 0.419264799881 Uele= 0.000000000000
SCF= 10 NormRD= 0.471016932589 Uele= 0.000000000000
SCF= 11 NormRD= 0.710576960378 Uele= 0.000000000000
***********************************************************
***********************************************************
SCF history at MD= 1
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= 0.000000000000
SCF= 2 NormRD= 0.453577919398 Uele= 0.000000000000
SCF= 3 NormRD= 0.420695838327 Uele= 0.000000000000
SCF= 4 NormRD= 0.770704086376 Uele= 0.000000000000
SCF= 5 NormRD= 1.174228634314 Uele= 0.000000000000
SCF= 6 NormRD= 3.800471103645 Uele= 0.000000000000
SCF= 7 NormRD= 0.395457445728 Uele= 0.000000000000
SCF= 8 NormRD= 0.494047669151 Uele= 0.000000000000
SCF= 9 NormRD= 0.323029337840 Uele= 0.000000000000
SCF= 10 NormRD= 0.272194559165 Uele= 0.000000000000
SCF= 11 NormRD= 0.210360302069 Uele= 0.000000000000
SCF= 12 NormRD= 0.155753259004 Uele= 0.000000000000
SCF= 13 NormRD= 0.117938451708 Uele= 0.000000000000
SCF= 14 NormRD= 0.297072565187 Uele= 0.000000000000
SCF= 15 NormRD= 0.286189909718 Uele= 0.000000000000
SCF= 16 NormRD= 0.253029796188 Uele= 0.000000000000
SCF= 17 NormRD= 0.265883099051 Uele= 0.000000000000
SCF= 18 NormRD= 0.220480822540 Uele= 0.000000000000
SCF= 19 NormRD= 0.132586409229 Uele= 0.000000000000
SCF= 20 NormRD= 0.118385707664 Uele= 0.000000000000
SCF= 21 NormRD= 0.144068024710 Uele= 0.000000000000
SCF= 22 NormRD= 0.132170307000 Uele= 0.000000000000
SCF= 23 NormRD= 0.128600978284 Uele= 0.000000000000
SCF= 24 NormRD= 0.128942900975 Uele= 0.000000000000
SCF= 25 NormRD= 0.128919593760 Uele= 0.000000000000
SCF= 26 NormRD= 0.127092172298 Uele= 0.000000000000
SCF= 27 NormRD= 0.127308156749 Uele= 0.000000000000
SCF= 28 NormRD= 0.127688733739 Uele= 0.000000000000
SCF= 29 NormRD= 0.127682149814 Uele= 0.000000000000
SCF= 30 NormRD= 0.127574084200 Uele= 0.000000000000
SCF= 31 NormRD= 0.128210463797 Uele= 0.000000000000
SCF= 32 NormRD= 0.128219458126 Uele= 0.000000000000
SCF= 33 NormRD= 0.126471518000 Uele= 0.000000000000
..........................................................
........................................................
.......................................................
SCF= 244 NormRD= 0.000000104730 Uele= 0.000000000000
SCF= 245 NormRD= 0.000000179726 Uele= 0.000000000000
SCF= 246 NormRD= 0.000000118200 Uele= 0.000000000000
SCF= 247 NormRD= 0.000000061166 Uele= 0.000000000000
*******************************************************
Total energy (Hartree) at MD = 1
*******************************************************
Uele. 0.000000000000
Ukin. 584.594730784621
UH0. -5529.551739689365
UH1. 6.597030601966
Una. -396.242925422820
Unl. -8.022940045152
Uxc0. -98.690119707472
Uxc1. -94.083436411925
Ucore. 5032.819965359026
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -502.579434531121
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
Chemical potential of left lead (Hartree) -0.192022561127
Chemical potential of right lead (Hartree) -0.192022663126
***********************************************************
***********************************************************
Informaions for NEGF calculation
***********************************************************
***********************************************************
Intrinsic chemical potential (eV) of the leads
Left lead: -5.225199743498
Right lead: -5.225202519023
add voltage = 0.0000 (eV) to the left lead: new ChemP (eV): -5.2252
add voltage = 0.0000 (eV) to the right lead: new ChemP (eV): -5.2252
Intrinsic bias volatage: -0.000002775524 (eV)
Net bias volatage: -0.000002775524 (eV)
Parameters for the integration of the non-equilibrium part
lower bound: -5.671201131261 (eV)
upper bound: -4.779201131261 (eV)
energy step: 0.020000000000 (eV)
number of steps: 44
|
| Re: Spin Polarization NEGF Calculation ( No.4 ) |
- Date: 2014/05/05 16:42
- Name: Umar <umarfarooqphysics@gmail.com>
- some other results
I am unable to put all of my output file
here because of line limitation ......
...
***********************************************************
***********************************************************
Mulliken populations
***********************************************************
***********************************************************
Total spin moment (muB) 9.050879330
Up spin Down spin Sum Diff
1 C 1.673550421 1.698530515 3.372080935 -0.024980094
2 C 2.088019650 2.123802697 4.211822347 -0.035783047
3 C 1.674454628 1.698465855 3.372920484 -0.024011227
4 C 1.652879935 1.192151196 2.845031130 0.460728739
5 C 1.632179297 1.654430000 3.286609297 -0.022250702
6 C 5.688473854 5.855220013 11.543693867 -0.166746160
7 C 1.630353618 1.653538667 3.283892286 -0.023185049
8 C 1.885752473 1.856428067 3.742180540 0.029324406
9 C 1.673558730 1.698544184 3.372102913 -0.024985454
10 C 2.087947388 2.123725058 4.211672447 -0.035777670
11 C 1.674399533 1.698390058 3.372789590 -0.023990525
12 C 1.652474653 1.192292337 2.844766990 0.460182316
13 C 1.632182101 1.654440201 3.286622302 -0.022258099
14 C 5.688727564 5.855399421 11.544126985 -0.166671858
15 C 1.630344615 1.653548862 3.283893477 -0.023204246
16 C 1.885742037 1.856416182 3.742158218 0.029325855
17 N 2.904340084 2.632101312 5.536441397 0.272238772
18 N 3.015756573 2.818404170 5.834160743 0.197352403
19 N 2.907054135 2.630684914 5.537739049 0.276369221
20 N 1.644669818 1.582566426 3.227236245 0.062103392
21 N 2.683574654 2.520690809 5.204265463 0.162883845
22 N 1.584744619 1.657874029 3.242618647 -0.073129410
23 N 2.904376575 2.632064835 5.536441411 0.272311740
24 N 3.015716078 2.818389411 5.834105489 0.197326666
25 N 2.907062795 2.630737904 5.537800698 0.276324891
26 N 1.644814797 1.582460022 3.227274819 0.062354775
27 N 2.683715732 2.520551930 5.204267662 0.163163801
28 N 1.584740042 1.657633098 3.242373140 -0.072893056
29 C 1.724788935 1.773284130 3.498073065 -0.048495196
30 C 1.706371590 1.751563129 3.457934720 -0.045191539
31 C 1.724803783 1.773387147 3.498190930 -0.048583363
32 C 2.098845971 1.800963513 3.899809484 0.297882458
33 C 1.698703266 1.740581690 3.439284956 -0.041878424
34 C 1.719400695 1.782525375 3.501926070 -0.063124680
35 C 1.698732190 1.740648026 3.439380216 -0.041915836
36 C 1.999873100 1.729144402 3.729017502 0.270728698
37 C 1.724775385 1.773276779 3.498052164 -0.048501394
38 C 1.706365997 1.751551008 3.457917005 -0.045185012
39 C 1.724812496 1.773386402 3.498198898 -0.048573906
40 C 2.098748601 1.801043393 3.899791993 0.297705208
41 C 1.698699428 1.740579322 3.439278751 -0.041879894
42 C 1.719415004 1.782531533 3.501946536 -0.063116529
43 C 1.698734522 1.740644932 3.439379454 -0.041910410
44 C 1.999824984 1.729182522 3.729007505 0.270642462
45 N 2.832908761 2.570635989 5.403544750 0.262272772
46 N 2.868019440 2.542031117 5.410050556 0.325988323
47 N 2.838887122 2.563798096 5.402685218 0.275089025
48 N 2.832298671 2.583955032 5.416253703 0.248343639
49 N 2.711651786 2.513938408 5.225590194 0.197713378
50 N 2.832573610 2.585602412 5.418176022 0.246971198
51 N 2.832944990 2.570611201 5.403556191 0.262333789
52 N 2.867999123 2.542041950 5.410041074 0.325957173
53 N 2.838893523 2.563765558 5.402659080 0.275127965
54 N 2.832301495 2.583966872 5.416268367 0.248334623
55 N 2.711612263 2.513985092 5.225597355 0.197627171
56 N 2.832564051 2.585616653 5.418180704 0.246947398
57 C 0.904388708 0.872384499 1.776773207 0.032004209
58 C 1.494175143 1.544716542 3.038891684 -0.050541399
59 C 0.904769772 0.871386441 1.776156214 0.033383331
60 C 4.712779155 4.725084136 9.437863291 -0.012304981
61 C 1.991680199 2.043252625 4.034932824 -0.051572427
62 C 1.890365598 1.945488373 3.835853971 -0.055122775
63 C 1.986573869 2.038105300 4.024679169 -0.051531431
64 C 1.926102852 1.718335056 3.644437909 0.207767796
65 C 0.904367781 0.872358536 1.776726317 0.032009245
66 C 1.494159192 1.544696894 3.038856086 -0.050537701
67 C 0.904756655 0.871359212 1.776115867 0.033397444
68 C 4.712737247 4.725062472 9.437799719 -0.012325224
69 C 1.991774261 2.043354836 4.035129097 -0.051580575
70 C 1.890449616 1.945550072 3.835999688 -0.055100456
71 C 1.986571561 2.038090838 4.024662399 -0.051519277
72 C 1.926039001 1.718325341 3.644364342 0.207713660
73 N 2.413188335 1.983720532 4.396908867 0.429467803
74 N 4.677227893 4.669797398 9.347025290 0.007430495
75 N 2.413609421 1.981044841 4.394654262 0.432564580
76 N 2.675381721 2.488359945 5.163741665 0.187021776
77 N 2.823171600 2.522164804 5.345336404 0.301006796
78 N 2.677694146 2.488415697 5.166109843 0.189278448
79 N 2.413117215 1.983802291 4.396919506 0.429314924
80 N 4.677257962 4.669831199 9.347089161 0.007426764
81 N 2.413583532 1.981018701 4.394602233 0.432564831
82 N 2.675416772 2.488390749 5.163807521 0.187026023
83 N 2.823185009 2.522198930 5.345383939 0.300986079
84 N 2.677606730 2.488388680 5.165995411 0.189218050
Sum of MulP: up = 194.88929 down = 185.83841
total= 380.72770 ideal(neutral)= 372.00000
Decomposed Mulliken populations
.....
***********************************************************
***********************************************************
Dipole moment (Debye)
***********************************************************
***********************************************************
Absolute D 598.69907142
Dx Dy Dz
Total -570.06796791 -180.45860900 -29.96298598
Core 21828.72825823 8267.43511742 1738.87575376
Electron -22398.79622613 -8447.89372642 -1768.83873974
Back ground -0.00000000 -0.00000000 -0.00000000
***********************************************************
***********************************************************
xyz-coordinates (Ang) and forces (Hartree/Bohr)
***********************************************************
***********************************************************
<coordinates.forces
84
1 C 2.22795 1.55112 1.04484 0.033086895893 -0.047611817334 -0.017511837687
2 C 0.22031 2.71514 0.97164 0.348149806483 0.002320255197 -0.000544445814
3 C 2.22619 3.88410 0.89736 0.036111377199 0.042651361353 0.017072103367
4 C 2.95325 5.13650 0.97116 0.062730362681 0.000688501156 -0.002578763044
5 C 6.41652 3.96464 0.89580 -2.255103376222 -0.305418570560 -0.384311866623
6 C 4.41315 5.13359 0.97344 5.831954428936 -0.034186659657 0.045258063008
7 C 6.41903 6.29752 1.05432 -2.252641703171 0.299958595691 0.391264875018
8 C 7.14357 7.55185 0.97872 -0.164013296339 0.000280436668 -0.003708466245
9 C 2.22795 6.39122 1.04484 0.033080439607 -0.047718363616 -0.017510914005
10 C 0.22031 7.55514 0.97164 0.348061561295 0.002283271871 -0.000555675297
11 C 2.22619 8.72410 0.89736 0.036081486552 0.042596268901 0.017067535242
12 C 2.95325 0.29640 0.97116 0.062723206289 0.000699373242 -0.002544813780
13 C 6.41652 8.80464 0.89580 -2.254766962757 -0.305496529269 -0.384231843918
14 C 4.41315 0.29359 0.97344 5.831314054426 -0.033945401862 0.045519376547
15 C 6.41903 1.45752 1.05432 -2.252588100566 0.299923443394 0.391263416438
16 C 7.14357 2.71185 0.97872 -0.164011200750 0.000333430106 -0.003728304521
17 N 0.88927 1.57358 1.26648 -0.053063794524 -0.020703640781 -0.020028677293
18 N 2.89792 2.71766 0.97728 0.088563397018 0.002681740147 -0.000058465319
19 N 0.88826 3.85893 0.67284 -0.055327484995 0.019527606139 0.019995783745
20 N 5.07909 3.99281 0.66720 -0.744027080257 4.920940799991 1.979653167083
21 N 7.08674 5.13137 0.96456 -0.095447417218 0.001244706120 0.003844450164
22 N 5.08110 6.27264 1.28928 -0.752262605040 -4.879628665071 -2.029755950446
23 N 0.88927 6.41358 1.26648 -0.053014853053 -0.020751880021 -0.020016300325
24 N 2.89792 7.55766 0.97728 0.088568274257 0.002727314889 -0.000057426593
25 N 0.88826 8.69874 0.67284 -0.055321191420 0.019568273264 0.019978146303
26 N 5.07909 8.83271 0.66720 -0.743784389778 4.920636115908 1.979259798425
27 N 7.08674 0.29137 0.96456 -0.095373055177 0.001219660298 0.003856334308
28 N 5.08110 1.43264 1.28928 -0.752058680489 -4.879445613257 -2.029719153961
29 C 10.61087 1.55112 1.04484 -0.061660871990 0.067560276709 0.030243584882
30 C 8.60322 2.71514 0.97164 0.013314487918 0.000623043343 0.000779618879
31 C 10.60911 3.88410 0.89736 -0.060043084286 -0.069905656321 -0.027700725559
32 C 11.33616 5.13650 0.97116 -0.022132702323 0.000635561233 -0.000517768186
33 C 14.79943 3.96464 0.89580 0.048873339439 -0.012404485365 -0.010679524989
34 C 12.79606 5.13359 0.97344 0.029662681471 0.000723106170 0.001389668731
35 C 14.80195 6.29752 1.05432 0.047834690431 0.012939431843 0.011633068848
36 C 15.52674 7.55185 0.97872 0.212128064297 0.000804853104 -0.000651313967
37 C 10.61087 6.39122 1.04484 -0.061671568661 0.067478386069 0.030245676217
38 C 8.60322 7.55514 0.97164 0.013265499220 0.000552390325 0.000770571083
39 C 10.60911 8.72410 0.89736 -0.060121059085 -0.070036464334 -0.027724687576
40 C 11.33616 0.29640 0.97116 -0.022156441658 0.000752400464 -0.000514964555
41 C 14.79943 8.80464 0.89580 0.048857026082 -0.012415843409 -0.010670748318
42 C 12.79606 0.29359 0.97344 0.029667912183 0.000652842249 0.001381559588
43 C 14.80195 1.45752 1.05432 0.047827259172 0.012934811042 0.011629204540
44 C 15.52674 2.71185 0.97872 0.212122621231 0.000807811582 -0.000644884954
45 N 9.27219 1.57358 1.26648 -0.008731445220 -0.035487453630 -0.040314119358
46 N 11.28084 2.71766 0.97728 0.020120285307 0.001263473923 -0.001496550512
47 N 9.27118 3.85893 0.67284 -0.011558189758 0.034650697023 0.040267858764
48 N 13.46201 3.99281 0.66720 -0.021915068465 -0.033501509391 0.005485274826
49 N 15.46965 5.13137 0.96456 0.109365421697 -0.000689013789 -0.000209237484
50 N 13.46427 6.27264 1.28928 -0.021649329977 0.032754338611 -0.006851324502
51 N 9.27219 6.41358 1.26648 -0.008775828756 -0.035527651023 -0.040284250692
52 N 11.28084 7.55766 0.97728 0.020143896313 0.001386815775 -0.001506814647
53 N 9.27118 8.69874 0.67284 -0.011346391402 0.034849602207 0.040270956974
54 N 13.46201 8.83271 0.66720 -0.021971985289 -0.033456460514 0.005484668818
55 N 15.46965 0.29137 0.96456 0.109468050244 -0.000688516444 -0.000213711493
56 N 13.46427 1.43264 1.28928 -0.021702362012 0.032744318176 -0.006850964340
57 C 18.99403 1.55112 1.04484 8.157968053664 0.543490334217 -0.810331442814
58 C 16.98639 2.71514 0.97164 0.409781643883 0.000132319643 -0.002615088129
59 C 18.99227 3.88410 0.89736 8.185999855963 -0.523904696150 0.897426523019
60 C 19.71908 5.13650 0.97116 -6.714254799885 0.005851488070 -0.006252164708
61 C 23.18235 3.96464 0.89580 -0.257235151748 -0.037826171991 0.044317030280
62 C 21.17898 5.13359 0.97344 -1.046835569833 -0.002460725944 -0.000114952505
63 C 23.18486 6.29752 1.05432 -0.259218064598 0.038689380153 -0.044607783774
64 C 23.90966 7.55185 0.97872 -0.144654486756 0.000552167865 -0.000172215158
65 C 18.99403 6.39122 1.04484 8.158639021782 0.543908920495 -0.810512383102
66 C 16.98639 7.55514 0.97164 0.409684640697 0.000135215544 -0.002677105213
67 C 18.99227 8.72410 0.89736 8.186992114702 -0.523816439432 0.897436061916
68 C 19.71908 0.29640 0.97116 -6.715064762426 0.006145609783 -0.006318509768
69 C 23.18235 8.80464 0.89580 -0.257204366825 -0.037843493538 0.044333156545
70 C 21.17898 0.29359 0.97344 -1.046719688011 -0.002672599674 -0.000092912375
71 C 23.18486 1.45752 1.05432 -0.259227180555 0.038690595107 -0.044607195765
72 C 23.90966 2.71185 0.97872 -0.144680953366 0.000532478538 -0.000171353405
73 N 17.65510 1.57358 1.26648 -0.160532489232 0.780105943079 -0.056110633288
74 N 19.66400 2.71766 0.97728 -7.997488427578 -0.018612385713 -0.075098326920
75 N 17.65409 3.85893 0.67284 -0.161291206627 -0.780835845467 0.056243039393
76 N 21.84518 3.99281 0.66720 -0.197977045319 -0.125288604393 -0.009836498951
77 N 23.85257 5.13137 0.96456 0.211043796224 -0.000602366089 -0.000381628059
78 N 21.84719 6.27264 1.28928 -0.199135444381 0.122174474114 0.007194289853
79 N 17.65510 6.41358 1.26648 -0.160501126205 0.780121983595 -0.056055121052
80 N 19.66400 7.55766 0.97728 -7.998252206334 -0.019098140242 -0.074964750337
81 N 17.65409 8.69874 0.67284 -0.161260496686 -0.780934796351 0.056329257073
82 N 21.84518 8.83271 0.66720 -0.198018457194 -0.125240349033 -0.009844090012
83 N 23.85257 0.29137 0.96456 0.211076812987 -0.000607434122 -0.000386740596
84 N 21.84719 1.43264 1.28928 -0.199205978543 0.122186815113 0.007175366258
coordinates.forces>
***********************************************************
***********************************************************
Fractional coordinates of the final structure
***********************************************************
***********************************************************
1 C 0.08859015454773 0.16023966436930 0.08707000000000
2 C 0.00876020420046 0.28048966057795 0.08097000000000
3 C 0.08852017152657 0.40124998734902 0.07478000000000
4 C 0.11743031662205 0.53063014855906 0.08093000000000
5 C 0.25514059941139 0.40957023502057 0.07465000000000
6 C 0.17548043741660 0.53032952873383 0.08112000000000
7 C 0.25524040474271 0.65057022742210 0.08786000000000
8 C 0.28405034687607 0.78014976879115 0.08156000000000
9 C 0.08859015454773 0.66024997918303 0.08707000000000
10 C 0.00876020420046 0.78048964481349 0.08097000000000
11 C 0.08852017152657 0.90124997158456 0.07478000000000
12 C 0.11743031662205 0.03061983374533 0.08093000000000
13 C 0.25514059941139 0.90957021925611 0.07465000000000
14 C 0.17548043741660 0.03032954449829 0.08112000000000
15 C 0.25524040474271 0.15057024318657 0.08786000000000
16 C 0.28405034687607 0.28014978455561 0.08156000000000
17 N 0.03536011433590 0.16255991223003 0.10554000000000
18 N 0.11523022539418 0.28074999114825 0.08144000000000
19 N 0.03531995362489 0.39864978081943 0.05607000000000
20 N 0.20196026304982 0.41248035889576 0.05560000000000
21 N 0.28179061102789 0.53010018989808 0.08038000000000
22 N 0.20204018684103 0.64799997956926 0.10744000000000
23 N 0.03536011433590 0.66255989646557 0.10554000000000
24 N 0.11523022539418 0.78074997538379 0.08144000000000
25 N 0.03531995362489 0.89863013695641 0.05607000000000
26 N 0.20196026304982 0.91247001255311 0.05560000000000
27 N 0.28179061102789 0.03010020566254 0.08038000000000
28 N 0.20204018684103 0.14799999533372 0.10744000000000
29 C 0.42192087487865 0.16023966436930 0.08707000000000
30 C 0.34209052690058 0.28048966057795 0.08097000000000
31 C 0.42185089185749 0.40124998734902 0.07478000000000
32 C 0.45076063932216 0.53063014855906 0.08093000000000
33 C 0.58847092211151 0.40957023502057 0.07465000000000
34 C 0.50881076011672 0.53032952873383 0.08112000000000
35 C 0.58857112507363 0.65057022742210 0.08786000000000
36 C 0.61739100797704 0.78014976879115 0.08156000000000
37 C 0.42192087487865 0.66024997918303 0.08707000000000
38 C 0.34209052690058 0.78048964481349 0.08097000000000
39 C 0.42185089185749 0.90124997158456 0.07478000000000
40 C 0.45076063932216 0.03061983374533 0.08093000000000
41 C 0.58847092211151 0.90957021925611 0.07465000000000
42 C 0.50881076011672 0.03032954449829 0.08112000000000
43 C 0.58857112507363 0.15057024318657 0.08786000000000
44 C 0.61739100797704 0.28014978455561 0.08156000000000
45 N 0.36869083466682 0.16255991223003 0.10554000000000
46 N 0.44856094572510 0.28074999114825 0.08144000000000
47 N 0.36865067395581 0.39864978081943 0.05607000000000
48 N 0.53529098338074 0.41248035889576 0.05560000000000
49 N 0.61512093372801 0.53010018989808 0.08038000000000
50 N 0.53538084794201 0.64799997956926 0.10744000000000
51 N 0.36869083466682 0.66255989646557 0.10554000000000
52 N 0.44856094572510 0.78074997538379 0.08144000000000
53 N 0.36865067395581 0.89863013695641 0.05607000000000
54 N 0.53529098338074 0.91247001255311 0.05560000000000
55 N 0.61512093372801 0.03010020566254 0.08038000000000
56 N 0.53538084794201 0.14799999533372 0.10744000000000
57 C 0.75526113834882 0.16023966436930 0.08707000000000
58 C 0.67543118800155 0.28048966057795 0.08097000000000
59 C 0.75519115532766 0.40124998734902 0.07478000000000
60 C 0.78409135965308 0.53063014855906 0.08093000000000
61 C 0.92180164244243 0.40957023502057 0.07465000000000
62 C 0.84214148044764 0.53032952873383 0.08112000000000
63 C 0.92190144777375 0.65057022742210 0.08786000000000
64 C 0.95072172830796 0.78014976879115 0.08156000000000
65 C 0.75526113834882 0.66024997918303 0.08707000000000
66 C 0.67543118800155 0.78048964481349 0.08097000000000
67 C 0.75519115532766 0.90124997158456 0.07478000000000
68 C 0.78409135965308 0.03061983374533 0.08093000000000
69 C 0.92180164244243 0.90957021925611 0.07465000000000
70 C 0.84214148044764 0.03032954449829 0.08112000000000
71 C 0.92190144777375 0.15057024318657 0.08786000000000
72 C 0.95072172830796 0.28014978455561 0.08156000000000
73 N 0.70202115736693 0.16255991223003 0.10554000000000
74 N 0.78190120919527 0.28074999114825 0.08144000000000
75 N 0.70198099665593 0.39864978081943 0.05607000000000
76 N 0.86863164448171 0.41248035889576 0.05560000000000
77 N 0.94845165405893 0.53010018989808 0.08038000000000
78 N 0.86871156827292 0.64799997956926 0.10744000000000
79 N 0.70202115736693 0.66255989646557 0.10554000000000
80 N 0.78190120919527 0.78074997538379 0.08144000000000
81 N 0.70198099665593 0.89863013695641 0.05607000000000
82 N 0.86863164448171 0.91247001255311 0.05560000000000
83 N 0.94845165405893 0.03010020566254 0.08038000000000
84 N 0.86871156827292 0.14799999533372 0.10744000000000
***********************************************************
***********************************************************
Computational Time (second)
***********************************************************
***********************************************************
Elapsed.Time. 28135.229
Min_ID Min_Time Max_ID Max_Time
Total Computational Time = 42 28112.933 0 28135.229
readfile = 127 2.672 64 2.752
truncation = 87 3.765 60 3.943
MD_pac = 0 0.008 43 0.038
OutData = 39 163.887 0 186.161
DFT = 60 27940.884 84 27941.062
*** In DFT ***
Set_OLP_Kin = 87 0.337 35 1.043
Set_Nonlocal = 35 1.675 87 2.556
Set_ProExpn_VNA = 84 0.708 60 1.778
Set_Hamiltonian = 11 230.571 84 230.685
Poisson = 119 14.775 104 14.836
Diagonalization = 111 27497.354 47 27497.979
Mixing_DM = 111 52.550 20 52.583
Force = 7 3.620 89 3.623
Total_Energy = 94 0.754 0 0.758
Set_Aden_Grid = 2 0.157 84 1.278
Set_Orbitals_Grid = 123 0.000 38 0.599
Set_Density_Grid = 119 90.875 47 92.618
RestartFileDFT = 41 0.105 24 0.281
Mulliken_Charge = 104 0.611 63 0.677
FFT(2D)_Density = 42 16.477 117 18.465
Others = 60 25.221 126 26.731
Thanks for your help
Umar
|
| Re: Spin Polarization NEGF Calculation ( No.5 ) |
- Date: 2014/05/12 18:40
- Name: Artem <artem.pulkin@epfl.ch>
- Hi!
The first thing to check is
scf.Kgrid 1 9 9 <- in scf
NEGF.scf.Kgrid 12 1 <- in NEGF
In NEGF calculation you put only a single k-point in one direction. This is probably not something you wanted. Can you try for example:
scf.Kgrid 1 3 3 <- in scf
NEGF.scf.Kgrid 3 3 <- in NEGF
Also, can you calculate the transmission and check if it is integer?
Artem
|
| Re: Spin Polarization NEGF Calculation (waiting for you quick response) ( No.6 ) |
- Date: 2014/05/13 22:27
- Name: Umar <umarfarooqphysics@gmail.com>
- Dear Artem,
i have reduced the size of my cell now and i have converged my system slowly
the results seem to be reasonable if comparing the results of the examples
thanks for help, actually my system is film structure so i do not need to give any point in the C direction, so according to your suggestion
i have to give like this
scf.Kgrid 1 3 1 <- in scf
NEGF.scf.Kgrid 3 1 <- in NEGF
is this Ok, I had calculated transmission previously the it was not integer for the NGF case at zero bias voltage.
but by the calculation from the direct method as in the reference paper direct from the conventional calculation at 0 bias voltage was completely integer.
my question is that
if i am not getting integer transmission means my results are wrong ?
But i also calculated the IV curve and curve is showing the same behavior as expected.
we have already completed this work we are just waiting for this transport property calculations if we can do it we want to include it our report.
please if you can answer me early I can complete my work and we will be able to include this work in our manuscript.
Highly thanks
umar farooq
|
| Re: Spin Polarization NEGF Calculation ( No.7 ) |
- Date: 2014/05/13 22:52
- Name: Artem <artem.pulkin@epfl.ch>
- If
1) your model is ideally periodic
2) model bias is zero
Than the NEGF transmission calculation should yield integer transmission. I hope I answered your question.
|
| Re: Spin Polarization NEGF Calculation ( No.8 ) |
- Date: 2014/05/14 01:39
- Name: Umar <umarfarooqphysics@gmail.com>
first of all really very thanks ,
i am really sorry for bothering you but please it is my very first time to calculate the electron transmission i have not good background in this field.
I got your point completely and i think I am very near to get results after removing every error.
I have already started calculations again, i will tell the results soon.
i only want some comments on the flowing things,
actually my structure is fully periodic in Y-direction, for Z is vacuum space and in X it is not periodic because the ends of x-axes does not match each other. so it is not ideally periodic.
My case is similar with the Zigzag graphene nanoribbon (but i have periodicity in y direction). I have seen in the manual Zigzag graphene nanoribbon transmission figure Figure 34:(b) which have some non integer values.
in my case can i have non-integer values in transmission ?
thanks
I have given the CIF file of the whole structure (L-C-R) for the NGF calculation
M. Umar Frooq
+++++++++++++++++++++++++++++++( CIF )++++++++++++++++++++++++++++++++++++++++++
data_transport-realstic
_audit_creation_date 2014-05-13
_audit_creation_method 'Materials Studio'
_symmetry_space_group_name_H-M 'P1'
_symmetry_Int_Tables_number 1
_symmetry_cell_setting triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a 8.3830
_cell_length_b 15.9730
_cell_length_c 12.0000
_cell_angle_alpha 90.0000
_cell_angle_beta 90.0000
_cell_angle_gamma 90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C1 C 0.24635 0.10108 0.09414 0.01267 Uiso 1.00
C2 C 0.24635 0.70710 0.09414 0.01267 Uiso 1.00
C3 C 0.00758 0.17415 0.08651 0.01267 Uiso 1.00
C4 C 0.00758 0.78017 0.08651 0.01267 Uiso 1.00
C5 C 0.24614 0.24695 0.08002 0.01267 Uiso 1.00
C6 C 0.24614 0.85297 0.08002 0.01267 Uiso 1.00
C7 C 0.33304 0.32549 0.08763 0.01267 Uiso 1.00
C8 C 0.33304 0.93151 0.08763 0.01267 Uiso 1.00
C9 C 0.74615 0.25265 0.07992 0.01267 Uiso 1.00
C10 C 0.74615 0.85867 0.07992 0.01267 Uiso 1.00
C11 C 0.50759 0.32544 0.08657 0.01267 Uiso 1.00
C12 C 0.50759 0.93146 0.08657 0.01267 Uiso 1.00
C13 C 0.74636 0.39852 0.09404 0.01267 Uiso 1.00
C14 C 0.83305 0.47712 0.08753 0.01267 Uiso 1.00
C15 C 0.24635 0.40409 0.09414 0.01267 Uiso 1.00
C16 C 0.00758 0.47716 0.08651 0.01267 Uiso 1.00
C17 C 0.24614 0.54996 0.08002 0.01267 Uiso 1.00
C18 C 0.33304 0.62850 0.08763 0.01267 Uiso 1.00
C19 C 0.33304 0.02248 0.08763 0.01267 Uiso 1.00
C20 C 0.74615 0.55566 0.07992 0.01267 Uiso 1.00
C21 C 0.50759 0.62845 0.08657 0.01267 Uiso 1.00
C22 C 0.50759 0.02243 0.08657 0.01267 Uiso 1.00
C23 C 0.74636 0.70153 0.09404 0.01267 Uiso 1.00
C24 C 0.74636 0.09550 0.09404 0.01267 Uiso 1.00
C25 C 0.83305 0.78013 0.08753 0.01267 Uiso 1.00
C26 C 0.83305 0.17411 0.08753 0.01267 Uiso 1.00
N27 N 0.08677 0.10278 0.11298 0.01267 Uiso 1.00
N28 N 0.08677 0.70880 0.11298 0.01267 Uiso 1.00
N29 N 0.32645 0.17411 0.08831 0.01267 Uiso 1.00
N30 N 0.32645 0.78013 0.08831 0.01267 Uiso 1.00
N31 N 0.08702 0.24532 0.05931 0.01267 Uiso 1.00
N32 N 0.08702 0.85134 0.05931 0.01267 Uiso 1.00
N33 N 0.58699 0.25427 0.05935 0.01267 Uiso 1.00
N34 N 0.58699 0.86030 0.05935 0.01267 Uiso 1.00
N35 N 0.82646 0.32550 0.08807 0.01267 Uiso 1.00
N36 N 0.82646 0.93152 0.08807 0.01267 Uiso 1.00
N37 N 0.58681 0.39681 0.11301 0.01267 Uiso 1.00
N38 N 0.08677 0.40579 0.11298 0.01267 Uiso 1.00
N39 N 0.32645 0.47712 0.08831 0.01267 Uiso 1.00
N40 N 0.08702 0.54833 0.05931 0.01267 Uiso 1.00
N41 N 0.58699 0.55728 0.05935 0.01267 Uiso 1.00
N42 N 0.82646 0.62851 0.08807 0.01267 Uiso 1.00
N43 N 0.82646 0.02248 0.08807 0.01267 Uiso 1.00
N44 N 0.58681 0.69982 0.11301 0.01267 Uiso 1.00
N45 N 0.58681 0.09380 0.11301 0.01267 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N27 1.357 .
C1 N29 1.348 .
C1 C19 1.453 .
C2 C18 1.453 .
C2 N28 1.357 .
C2 N30 1.348 .
C3 N27 1.357 .
C3 N31 1.357 .
C3 C26 1.463 1_455
C4 N28 1.357 .
C4 N32 1.357 .
C4 C25 1.463 1_455
C5 C7 1.454 .
C5 N29 1.348 .
C5 N31 1.357 .
C6 C8 1.454 .
C6 N30 1.348 .
C6 N32 1.357 .
C7 C11 1.463 .
C7 C15 1.453 .
C9 N33 1.357 .
C9 N35 1.348 .
C9 C26 1.454 .
C10 C25 1.454 .
C10 N34 1.357 .
C10 N36 1.348 .
C11 N33 1.357 .
C11 N37 1.357 .
C12 N34 1.357 .
C13 C14 1.453 .
C13 N35 1.348 .
C13 N37 1.357 .
C14 C20 1.454 .
C14 C16 1.463 1_655
C15 N38 1.357 .
C15 N39 1.348 .
C16 N38 1.357 .
C16 N40 1.357 .
C16 C14 1.463 1_455
C17 C18 1.454 .
C17 N39 1.348 .
C17 N40 1.357 .
C18 C21 1.463 .
C20 N41 1.357 .
C20 N42 1.348 .
C21 N41 1.357 .
C21 N44 1.357 .
C22 N45 1.357 .
C23 C25 1.453 .
C23 N42 1.348 .
C23 N44 1.357 .
C24 C26 1.453 .
C24 N43 1.348 .
C24 N45 1.357 .
C25 C4 1.463 1_655
C26 C3 1.463 1_655
|
| Re: Spin Polarization NEGF Calculation ( No.9 ) |
- Date: 2014/05/15 21:35
- Name: Umar <umarfarooqphysics@gmail.com>
Dear Artem,
I am really really thank full to Artem . I got the integer value of transmission and in NEGF calculation got the similar magnetic moment as in the conventional scf.
i got the integer value.
M. Umar farooq
|
| Re: Spin Polarization NEGF Calculation (different currents values) ( No.10 ) |
- Date: 2014/05/25 15:56
- Name: Umar <umarfarooqphysics@gmail.com>
- dear sir,
I am getting different current values for one volts.
(1) .If I am trying to converge from the previous values (using the restart on) ...
ie . if i have calculate the current at .1 volts. now trying to calculate the current at .2 volts after new NEGF convergence from re-start the previous restart files of .1 volts.
(2) or i am trying to converge for .2 volts from the new stat
for the NEGF calculations.
in both cases some time very different values.
my input files for NEGF calculation is
System.CurrrentDirectory ./ # default=./
DATA.PATH /home/umar/openmx/openmx3.7/DFT_DATA13
System.Name ngf-0.0
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 2
<Definition.of.Atomic.Species
C C5.0-s2p2 C_PBE13
N N5.0-s2p2 N_PBE13
Definition.of.Atomic.Species>
NEGF.filename.hks.l lead-l.hks
NEGF.filename.hks.r lead-r.hks
NEGF.Num.Poles 150 # defalut=150
NEGF.scf.Kgrid 9 1 # defalut=1 1
NEGF.bias.voltage 0.2 # 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)
NEGF.scf.Iter.Band 20
NEGF.Output.for.TranMain on
Dos.fileout on # on|off, default=off
NEGF.Dos.energyrange -10.0 10.0 1.0e-5 #default=-10.0 10.0 5.0e-3 (eV)
NEGF.Dos.energy.div 1000 # default=200
NEGF.Dos.Kgrid 15 1 # default=1 1
NEGF.tran.energydiv 2000 # default=200
NEGF.tran.energyrange -5.0 5.0 0.00001 # default=-10.0 10.0 5.0e-3 (eV)
NEGF.tran.Kgrid 15 1 # default= 1 1
Atoms.Number 17
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 C 2.79187 5.19905 1.05156 2.2 1.8
2 C 4.25513 5.19825 1.03884 2.2 1.8
3 C 6.25674 6.36556 1.12848 2.2 1.8
4 C 6.98346 7.62104 1.05036 2.2 1.8
5 C 2.06515 6.45453 1.12968 2.2 1.8
6 C 0.06354 7.62168 1.03812 2.2 1.8
7 C 2.06339 8.78451 0.96024 2.2 1.8
8 C 2.79187 10.03903 1.05156 2.2 1.8
9 C 6.25498 8.87556 0.95904 2.2 1.8
10 C 4.25513 10.03823 1.03884 2.2 1.8
11 N 6.92821 5.19921 1.05684 2.8 2.2
12 N 4.91923 6.33825 1.35612 2.8 2.2
13 N 0.72739 6.48168 1.35576 2.8 2.2
14 N 2.73663 7.62104 1.05972 2.8 2.2
15 N 0.72949 8.75848 0.71172 2.8 2.2
16 N 4.92074 8.90143 0.71220 2.8 2.2
17 N 6.92821 10.03919 1.05684 2.8 2.2
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
LeftLeadAtoms.Number 14
<LeftLeadAtoms.SpeciesAndCoordinates # Unit=Ang.
1 C 2.06515 1.61455 1.12968 2.2 1.8
2 C 0.06354 2.78170 1.03812 2.2 1.8
3 C 2.06339 3.94453 0.96024 2.2 1.8
4 C 6.25498 4.03558 0.95904 2.2 1.8
5 C 2.79187 0.35907 1.05156 2.2 1.8
6 C 4.25513 0.35827 1.03884 2.2 1.8
7 C 6.25674 1.52542 1.12848 2.2 1.8
8 C 6.98346 2.78106 1.05036 2.2 1.8
9 N 0.72739 1.64170 1.35576 2.8 2.2
10 N 2.73663 2.78106 1.05972 2.8 2.2
11 N 0.72949 3.91850 0.71172 2.8 2.2
12 N 4.92074 4.06145 0.71220 2.8 2.2
13 N 6.92821 0.35907 1.05684 2.8 2.2
14 N 4.91923 1.49827 1.35612 2.8 2.2
LeftLeadAtoms.SpeciesAndCoordinates>
#
# Lead-Right
#
RightLeadAtoms.Number 14
<RightLeadAtoms.SpeciesAndCoordinates # Unit=Ang.
1 C 2.06515 11.29451 1.12968 2.2 1.8
2 C 0.06354 12.46166 1.03812 2.2 1.8
3 C 2.06339 13.62449 0.96024 2.2 1.8
4 C 2.79187 14.87901 1.05156 2.2 1.8
5 C 6.25498 13.71554 0.95904 2.2 1.8
6 C 4.25513 14.87821 1.03884 2.2 1.8
7 C 6.25674 11.20554 1.12848 2.2 1.8
8 C 6.98346 12.46102 1.05036 2.2 1.8
9 N 0.72739 11.32166 1.35576 2.8 2.2
10 N 2.73663 12.46102 1.05972 2.8 2.2
11 N 0.72949 13.59845 0.71172 2.8 2.2
12 N 4.92074 13.74157 0.71220 2.8 2.2
13 N 6.92821 14.87917 1.05684 2.8 2.2
14 N 4.91923 11.17822 1.35612 2.8 2.2
RightLeadAtoms.SpeciesAndCoordinates>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization on # On|Off|NC
scf.ElectronicTemperature 400.0 # default=300 (K)
scf.energycutoff 300.0 # default=150 (Ry)
#scf.Ngrid 20 20 20
scf.maxIter 1000 # default=40
scf.EigenvalueSolver NEGF # DC|GDC|Cluster|Band
scf.Kgrid 1 9 1 # means n1 x n2 x n3
scf.ProExpn.VNA on # default=on
scf.lapack.dste dstevx # dstegr|dstedc|dstevx,
scf.Mixing.Type Rmm-Diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.1 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.300 # default=0.40
#scf.Kerker.factor 1.0 # default=1.0
scf.Mixing.History 40 # default=5
scf.Mixing.StartPulay 130 # default=6
scf.Mixing.EveryPulay 1 # default=5
scf.criterion 1.0e-8 # 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 1 #
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (a.u.)
scf.restart off # on |off,default=off
memory.usage.fileout off # default=off, on|off
if any body can catch the problem or if can tell me which is better.
umar farooq
|
| Re: Spin Polarization NEGF Calculation ( No.11 ) |
- Date: 2014/05/30 23:45
- Name: Umar <umarfarooqphysics@gmail.com>
some time i m getting the different results just changing the mixing parameters
especially these
especially
scf.Mixing.StartPulay if making it large i current will be small if small
scf.Mixing.EveryPulay also effects the final results but i Moseley use it "1" but if change the current will be changed
but this particular problem arises when i go for little higher bias
in my case i did not face this problem up to .5 ev of bias
please if you can suggest me ...
i will be very thank-full to you
umar farooq
|
| Re: Spin Polarization NEGF Calculation ( No.12 ) |
- Date: 2014/05/30 23:48
- Name: Umar <umarfarooqphysics@gmail.com>
dear sir,
i know the Non-equilibrium convergence is different from conventional equiliberm but i can not figure out how can i get the reliable results ..
umar farooq
|
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Spin Polarization NEGF Calculation