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Step3 of Transport Calculation is not successful
Date: 2018/05/13 16:51
Name: Mobin

Dear OpenMX Community

I'm new to OpenMX. I am following the Documentation of the OpenMX for the transport properties calculation.
I've encountered a problem while going through the Carbon chain calculation.
I've copied "Lead-Chain.dat" and "NEGF-Chain.dat" from the 'work/negf example' to an arbitrary folder. and then ran the following codes in that folder:

openmx Lead-Chain.dat
openmx NEGF-Chain.dat

after the completion of the calculations, according to the Doc, a list of files containing 'negf-chain.conductance' should be created. but there is no such file.
note that I can see the 'negf-cahin.tranb' file but non of the 3rd step files. so I guess the 2nd step ran, but there might be some problem with the 3rd step.

am I missing something? what can I do to fix this and get the conductance?

Thank you

P.S: I've installed openmx usuing this guide:
http://www.openmx-square.org/forum/patio.cgi?mode=view&no=2011
could this be the problem?
メンテ
Page: [1]

Re: Step3 of Transport Calculation is not successful ( No.1 )
Date: 2018/05/17 13:45
Name: Naoya Yamaguchi

Hi,

Could you show the contents of the standard output in the 3rd step?

Regards,
Naoya Yamaguchi
メンテ
Re: Step3 of Transport Calculation is not successful ( No.2 )
Date: 2018/05/20 20:12
Name: Mobin

hi
thank you for the reply.
this is the standard output file as I ran the following code:

openmx NEGF-Chain.dat | tee negf-chain.std


stdoutput:
"

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: -5.125612488263
Right lead: -5.125612488263
add voltage = 0.0000 (eV) to the left lead: new ChemP (eV): -5.1256
add voltage = 0.1000 (eV) to the right lead: new ChemP (eV): -5.0256

Parameters for the integration of the non-equilibrium part
lower bound: -6.071612488263 (eV)
upper bound: -4.079612488263 (eV)
energy step: 0.020000000000 (eV)
number of steps: 99


<Input_std> Your input file was normally read.
<Input_std> The system includes 1 species and 24 atoms.

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

<SetPara_DFT> PAOs of species C were normally found.
<SetPara_DFT> VPSs of species C were normally found.
C_CA13.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

*******************************************************
Allocation of atoms to processors at MD_iter= 1
*******************************************************

proc = 0 # of atoms= 24 estimated weight= 24.00000




*******************************************************
Analysis of neigbors and setting of grids
*******************************************************

TFNAN= 144 Average FNAN= 6.00000
TSNAN= 0 Average SNAN= 0.00000
<truncation> CpyCell= 1 ct_AN= 1 FNAN SNAN 6 0
<truncation> CpyCell= 1 ct_AN= 2 FNAN SNAN 6 0
<truncation> CpyCell= 1 ct_AN= 3 FNAN SNAN 6 0
<truncation> CpyCell= 1 ct_AN= 4 FNAN SNAN 6 0
<truncation> CpyCell= 1 ct_AN= 5 FNAN SNAN 6 0
<truncation> CpyCell= 1 ct_AN= 6 FNAN SNAN 6 0
<truncation> CpyCell= 1 ct_AN= 7 FNAN SNAN 6 0
<truncation> CpyCell= 1 ct_AN= 8 FNAN SNAN 6 0
<truncation> CpyCell= 1 ct_AN= 9 FNAN SNAN 6 0
<truncation> CpyCell= 1 ct_AN= 10 FNAN SNAN 6 0
<truncation> CpyCell= 1 ct_AN= 11 FNAN SNAN 6 0
<truncation> CpyCell= 1 ct_AN= 12 FNAN SNAN 6 0
<truncation> CpyCell= 1 ct_AN= 13 FNAN SNAN 6 0
<truncation> CpyCell= 1 ct_AN= 14 FNAN SNAN 6 0
<truncation> CpyCell= 1 ct_AN= 15 FNAN SNAN 6 0
<truncation> CpyCell= 1 ct_AN= 16 FNAN SNAN 6 0
<truncation> CpyCell= 1 ct_AN= 17 FNAN SNAN 6 0
<truncation> CpyCell= 1 ct_AN= 18 FNAN SNAN 6 0
<truncation> CpyCell= 1 ct_AN= 19 FNAN SNAN 6 0
<truncation> CpyCell= 1 ct_AN= 20 FNAN SNAN 6 0
..........
......

TFNAN= 144 Average FNAN= 6.00000
TSNAN= 0 Average SNAN= 0.00000
<truncation> CpyCell= 2 ct_AN= 1 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 2 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 3 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 4 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 5 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 6 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 7 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 8 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 9 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 10 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 11 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 12 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 13 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 14 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 15 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 16 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 17 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 18 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 19 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 20 FNAN SNAN 6 0
..........
......

TFNAN= 144 Average FNAN= 6.00000
TSNAN= 0 Average SNAN= 0.00000
<truncation> CpyCell= 2 ct_AN= 1 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 2 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 3 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 4 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 5 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 6 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 7 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 8 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 9 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 10 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 11 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 12 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 13 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 14 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 15 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 16 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 17 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 18 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 19 FNAN SNAN 6 0
<truncation> CpyCell= 2 ct_AN= 20 FNAN SNAN 6 0
..........
......

<Check_System> The system is chain.
lattice vectors (bohr)
A = 68.030135588841, 0.000000000000, 0.000000000000
B = 0.000000000000, 18.897259885789, 0.000000000000
C = 0.000000000000, 0.000000000000, 18.897259885789
reciprocal lattice vectors (bohr^-1)
RA = 0.092358853217, 0.000000000000, 0.000000000000
RB = 0.000000000000, 0.332491871581, 0.000000000000
RB = 0.000000000000, 0.000000000000, 0.332491871581
<TRAN> adjust Ngrid2 and Ngrid3 to fit those of electrodes
Grid_Origin -4.133775600016 -9.331980190513 -9.331980190513
Cell_Volume = 24293.998933574941 (Bohr^3)
GridVol = 0.012856906411 (Bohr^3)
Grid_Origin -4.133775600016 -9.331980190513 -9.331980190513
Cell_Volume = 24293.998933574941 (Bohr^3)
GridVol = 0.012856906411 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A = 68.030135588841, 0.000000000000, 0.000000000000
B = 0.000000000000, 18.897259885789, 0.000000000000
C = 0.000000000000, 0.000000000000, 18.897259885789
reciprocal lattice vectors (bohr^-1)
RA = 0.092358853217, 0.000000000000, 0.000000000000
RB = 0.000000000000, 0.332491871581, 0.000000000000
RB = 0.000000000000, 0.000000000000, 0.332491871581
<TRAN> adjust Ngrid2 and Ngrid3 to fit those of electrodes
Required cutoff energy (Ryd) for 3D-grids = 180.0000
Used cutoff energy (Ryd) for 3D-grids = 176.8814, 181.3310, 181.3310
Num. of grids of a-, b-, and c-axes = 288, 81, 81
Grid_Origin -4.133775600016 -9.331980190513 -9.331980190513
Cell_Volume = 24293.998933574941 (Bohr^3)
GridVol = 0.012856906411 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
gtv_a = 0.236215748572, 0.000000000000, 0.000000000000
gtv_b = 0.000000000000, 0.233299504763, 0.000000000000
gtv_c = 0.000000000000, 0.000000000000, 0.233299504763
|gtv_a| = 0.236215748572
|gtv_b| = 0.233299504763
|gtv_c| = 0.233299504763
Num. of grids overlapping with atom 1 = 40802
Num. of grids overlapping with atom 2 = 40802
Num. of grids overlapping with atom 3 = 40802
Num. of grids overlapping with atom 4 = 40802
Num. of grids overlapping with atom 5 = 40802
Num. of grids overlapping with atom 6 = 40802
Num. of grids overlapping with atom 7 = 40802
Num. of grids overlapping with atom 8 = 40802
Num. of grids overlapping with atom 9 = 40802
Num. of grids overlapping with atom 10 = 40802
Num. of grids overlapping with atom 11 = 40802
Num. of grids overlapping with atom 12 = 40802
Num. of grids overlapping with atom 13 = 40802
Num. of grids overlapping with atom 14 = 40802
Num. of grids overlapping with atom 15 = 40802
Num. of grids overlapping with atom 16 = 40802
Num. of grids overlapping with atom 17 = 40802
Num. of grids overlapping with atom 18 = 40802
Num. of grids overlapping with atom 19 = 40802
Num. of grids overlapping with atom 20 = 40802
..........
......



<TRAN_Calc_GridBound>


*******************************************************
The extended cell consists of Left0-Center-Right0.
The cells of left and right reads are connected as.
...|Left2|Left1|Left0-Center-Right0|Right1|Right2...

Each atom in the extended cell is assigned as follows:
where '12' and '2' mean that they are in 'Left0', and
'12' has overlap with atoms in the Left1,
and '13' and '3' mean that they are in 'Right0', and
'13' has overlap with atoms in the 'Right1', and also
'1' means atom in the 'Center'.
********************************************************

Atom1 = 12 Atom2 = 12 Atom3 = 12 Atom4 = 1 Atom5 = 1 Atom6 = 1 Atom7 = 1
Atom8 = 1 Atom9 = 1 Atom10 = 1 Atom11 = 1 Atom12 = 1 Atom13 = 1 Atom14 = 1
Atom15 = 1 Atom16 = 1 Atom17 = 1 Atom18 = 1 Atom19 = 1 Atom20 = 1 Atom21 = 1
Atom22 = 13 Atom23 = 13 Atom24 = 13


*******************************************************
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=312 NUM_e=39 39>
<TRAN_Add_Density_Lead>
<TRAN_Add_ADensity_Lead>
<TRAN_Poisson_FFT> Solving Poisson's equation...
<NEGF> Solving the eigenvalue problem...
KGrids1: 0.00000
KGrids2: 0.00000
KGrids3: 0.00000
<Band_DFT> Eigen, time=1.856288
<Band_DFT> DM, time=0.000000
1 C MulP 0.4372 0.4372 sum 0.8743
2 C MulP 1.0724 1.0724 sum 2.1448
3 C MulP 1.5539 1.5539 sum 3.1078
4 C MulP 2.0242 2.0242 sum 4.0484
5 C MulP 2.0103 2.0103 sum 4.0206
6 C MulP 2.2210 2.2210 sum 4.4421
7 C MulP 2.2597 2.2597 sum 4.5194
8 C MulP 2.3246 2.3246 sum 4.6491
9 C MulP 2.4619 2.4619 sum 4.9237
10 C MulP 2.5007 2.5007 sum 5.0014
11 C MulP 2.5432 2.5432 sum 5.0863
12 C MulP 2.6304 2.6304 sum 5.2608
13 C MulP 2.6342 2.6342 sum 5.2683
14 C MulP 2.5424 2.5424 sum 5.0849
15 C MulP 2.4886 2.4886 sum 4.9772
16 C MulP 2.4572 2.4572 sum 4.9143
17 C MulP 2.3251 2.3251 sum 4.6503
18 C MulP 2.2465 2.2465 sum 4.4930
19 C MulP 2.2192 2.2192 sum 4.4383
20 C MulP 2.0001 2.0001 sum 4.0002
..........
......

Sum of MulP: up = 48.00000 down = 48.00000
total= 96.00000 ideal(neutral)= 96.00000
<TRAN_Add_Density_Lead>
<DFT> Total Spin Moment (muB) = 0.000000000000
<DFT> Mixing_weight= 0.020000000000
<DFT> Uele = 0.000000000000 dUele = 1.000000000000
<DFT> NormRD = 1.000000000000 Criterion = 0.000000100000

******************* MD= 1 SCF= 2 *******************
.
.48 SCFs
.

******************* MD= 1 SCF=48 *******************
<TRAN_Poisson_FFT> 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=0.856251
<Band_DFT> DM, time=0.000000
1 C MulP 1.8642 1.8642 sum 3.7283
2 C MulP 2.0126 2.0126 sum 4.0252
3 C MulP 2.0084 2.0084 sum 4.0168
4 C MulP 2.0137 2.0137 sum 4.0274
5 C MulP 2.0115 2.0115 sum 4.0231
6 C MulP 2.0138 2.0138 sum 4.0276
7 C MulP 2.0127 2.0127 sum 4.0254
8 C MulP 2.0138 2.0138 sum 4.0277
9 C MulP 2.0133 2.0133 sum 4.0266
10 C MulP 2.0138 2.0138 sum 4.0276
11 C MulP 2.0136 2.0136 sum 4.0272
12 C MulP 2.0137 2.0137 sum 4.0274
13 C MulP 2.0138 2.0138 sum 4.0275
14 C MulP 2.0135 2.0135 sum 4.0270
15 C MulP 2.0138 2.0138 sum 4.0277
16 C MulP 2.0131 2.0131 sum 4.0262
17 C MulP 2.0138 2.0138 sum 4.0276
18 C MulP 2.0124 2.0124 sum 4.0248
19 C MulP 2.0136 2.0136 sum 4.0272
20 C MulP 2.0110 2.0110 sum 4.0220
..........
......

Sum of MulP: up = 48.00000 down = 48.00000
total= 96.00000 ideal(neutral)= 96.00000
<TRAN_Add_Density_Lead>
<DFT> Total Spin Moment (muB) = 0.000000000000
<DFT> Mixing_weight= 0.020000000000
<DFT> Uele = 0.000000000000 dUele = 1.000000000000
<DFT> NormRD = 0.000000036238 Criterion = 0.000000100000
<TRAN_Output_Trans_HS>
<MD= 1> Force calculation
<TRAN_Add_Density_Lead>
Force calculation #1
Force calculation #2
Force calculation #3
Force calculation #4
Force calculation #5
<MD= 1> Total Energy
Force calculation #6
Force calculation #7

*******************************************************
Dipole moment (Debye)
*******************************************************

Absolute D 49.12405827

Dx Dy Dz
Total -49.12405827 0.00001022 -0.00002503
Core 7262.44867931 0.00000000 0.00000000
Electron -7311.57273758 0.00001022 -0.00002503
Back ground -0.00000000 -0.00000000 -0.00000000

*******************************************************
Total Energy (Hartree) at MD = 1
*******************************************************

Uele = 0.000000000000

Ukin = 88.006624384217
UH0 = -365.721877301468
UH1 = 1.001865346737
Una = -56.863268672847
Unl = -10.428882228522
Uxc0 = -21.112237037018
Uxc1 = -21.112237037018
Ucore = 248.360522197333
Uhub = 0.000000000000
Ucs = 0.000000000000
Uzs = 0.000000000000
Uzo = 0.000000000000
Uef = 0.000000000000
UvdW = 0.000000000000
Utot = -137.869490348586

Note:

Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW

Uele: 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)


*******************************************************
Computational times (s) at MD = 1
*******************************************************

DFT in total = 28904.14670

Set_OLP_Kin = 45.40514
Set_Nonlocal = 25.98983
Set_ProExpn_VNA = 34.67975
Set_Hamiltonian = 1121.63763
Poisson = 1816.41326
diagonalization = 101.76225
Mixing_DM = 24896.98710
Force = 128.03064
Total_Energy = 15.42855
Set_Aden_Grid = 6.86166
Set_Orbitals_Grid = 1.52273
Set_Density_Grid = 98.04503
RestartFileDFT = 36.62956
Mulliken_Charge = 7.80130
FFT(2D)_Density = 104.89308

*******************************************************
MD or geometry opt. at MD = 1
*******************************************************


outputting data on grids to files...


***********************************************************
***********************************************************
Computational Time (second)
***********************************************************
***********************************************************

Min_ID Min_Time Max_ID Max_Time
Total Computational Time = 0 28916.208 0 28916.208
readfile = 0 5.249 0 5.249
truncation = 0 1.719 0 1.719
MD_pac = 0 0.240 0 0.240
OutData = 0 0.061 0 0.061
DFT = 0 28904.147 0 28904.147

*** In DFT ***

Set_OLP_Kin = 0 45.405 0 45.405
Set_Nonlocal = 0 25.990 0 25.990
Set_ProExpn_VNA = 0 34.680 0 34.680
Set_Hamiltonian = 0 1121.638 0 1121.638
Poisson = 0 1816.413 0 1816.413
Diagonalization = 0 101.762 0 101.762
Mixing_DM = 0 24896.987 0 24896.987
Force = 0 128.031 0 128.031
Total_Energy = 0 15.429 0 15.429
Set_Aden_Grid = 0 6.862 0 6.862
Set_Orbitals_Grid = 0 1.523 0 1.523
Set_Density_Grid = 0 98.045 0 98.045
RestartFileDFT = 0 36.630 0 36.630
Mulliken_Charge = 0 7.801 0 7.801
FFT(2D)_Density = 0 104.893 0 104.893
Others = 0 462.059 0 462.059

The calculation was normally finished.

"
メンテ
Re: Step3 of Transport Calculation is not successful ( No.3 )
Date: 2018/05/21 02:21
Name: Naoya Yamaguchi

Dear Mobin,

From your output, the version of the OpenMX is 3.7, and OpenMX 3.7 should make only "negf-chain.tran0_0", "negf-chain.current", and "negf-chain.conductance".

In the manual for OpenMX 3.7 (http://www.openmx-square.org/openmx_man3.7/node99.html):
"'negf-chain.tran0_0', 'negf-chain.current', and 'negf-chain.conductance' are generated by the step 3."

I guess that Ver. 3.8 has new functions so that the other files (e.g. "negf-chain.tranec0_0_0_0_r.cube"; "negf-chain.traneval0_0_0; negf-chain.tranevec0_0_0") should be written by OpenMX whose version is newer than 3.7 (e.g. >=3.8).

I tried the examples using OpenMX Ver. 3.8.4, but the calculation can't be finished in 50 SCF steps (I don't know why this problem is caused).

******************* MD= 1 SCF=51 *******************
(OMITTED)
<DFT> Total Spin Moment (muB) = 0.000000000000
<DFT> Mixing_weight= 0.020000000000
<DFT> Uele = 0.000000000000 dUele = 1.000000000000
<DFT> NormRD = 0.887315722493 Criterion = 0.000001000000
******************* MD= 1 SCF=84 *******************
(OMITTED)
<DFT> Total Spin Moment (muB) = 0.000000000000
<DFT> Mixing_weight= 0.020000000000
<DFT> Uele = 0.000000000000 dUele = 1.000000000000
<DFT> NormRD = 0.887315764616 Criterion = 0.000000100000

Next, I changed "scf.criterion" from "1.0e-7" to "2.0e-6" because the SCF calculation seems to be converged at "SCF=50", and the calculation is normally finished as follows:

******************* MD= 1 SCF=50 *******************
<TRAN_Poisson_FFT> 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=0.263752
<Band_DFT> DM, time=0.000000
1 C MulP 1.8641 1.8641 sum 3.7283
2 C MulP 2.0126 2.0126 sum 4.0253
3 C MulP 2.0084 2.0084 sum 4.0168
4 C MulP 2.0137 2.0137 sum 4.0274
5 C MulP 2.0115 2.0115 sum 4.0231
6 C MulP 2.0138 2.0138 sum 4.0276
7 C MulP 2.0127 2.0127 sum 4.0254
8 C MulP 2.0139 2.0139 sum 4.0277
9 C MulP 2.0133 2.0133 sum 4.0266
10 C MulP 2.0138 2.0138 sum 4.0276
11 C MulP 2.0136 2.0136 sum 4.0272
12 C MulP 2.0137 2.0137 sum 4.0274
13 C MulP 2.0138 2.0138 sum 4.0275
14 C MulP 2.0135 2.0135 sum 4.0270
15 C MulP 2.0138 2.0138 sum 4.0277
16 C MulP 2.0131 2.0131 sum 4.0262
17 C MulP 2.0138 2.0138 sum 4.0276
18 C MulP 2.0124 2.0124 sum 4.0248
19 C MulP 2.0136 2.0136 sum 4.0272
20 C MulP 2.0110 2.0110 sum 4.0220
..........
......

Sum of MulP: up = 48.00000 down = 48.00000
total= 96.00000 ideal(neutral)= 96.00000
<TRAN_Add_Density_Lead>
<DFT> Total Spin Moment (muB) = 0.000000000000
<DFT> Mixing_weight= 0.020000000000
<DFT> Uele = 0.000000000000 dUele = 1.000000000000
<DFT> NormRD = 0.000001897635 Criterion = 0.000002000000
<TRAN_Output_Trans_HS>
<MD= 1> Force calculation
<TRAN_Add_Density_Lead>
Force calculation #1
Force calculation #2
Force calculation #3
Force calculation #4
Force calculation #5
<MD= 1> Total Energy
Force calculation #6
Force calculation #7

*******************************************************
Dipole moment (Debye)
*******************************************************

Absolute D 49.13280393

Dx Dy Dz
Total -49.13280393 -0.00000000 -0.00000001
Core 7262.44867931 0.00000000 0.00000000
Electron -7311.58148324 -0.00000000 -0.00000001
Back ground -0.00000000 -0.00000000 -0.00000000

*******************************************************
Total Energy (Hartree) at MD = 1
*******************************************************

Uele = 0.000000000000

Ukin = 88.006336169770
UH0 = -365.721873778771
UH1 = 1.001903936843
Una = -56.863338034652
Unl = -10.428986907908
Uxc0 = -21.112236918118
Uxc1 = -21.112236918118
Ucore = 248.360522197333
Uhub = 0.000000000000
Ucs = 0.000000000000
Uzs = 0.000000000000
Uzo = 0.000000000000
Uef = 0.000000000000
UvdW = 0.000000000000
Utot = -137.869910253621

Note:

Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW

Uele: 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)


*******************************************************
Computational times (s) at MD = 1
*******************************************************

DFT in total = 113.82277

Set_OLP_Kin = 0.86594
Set_Nonlocal = 1.44982
Set_ProExpn_VNA = 0.91656
Set_Hamiltonian = 14.73126
Poisson = 5.44797
diagonalization = 13.32500
Mixing_DM = 65.87640
Force = 0.94856
Total_Energy = 0.91508
Set_Aden_Grid = 0.06726
Set_Orbitals_Grid = 0.13612
Set_Density_Grid = 5.41713
RestartFileDFT = 0.01612
Mulliken_Charge = 0.00521
FFT(2D)_Density = 2.04525

*******************************************************
MD or geometry opt. at MD = 1
*******************************************************


*******************************************************
*******************************************************
Welcome to TRAN_Main_Analysis.
This is a post-processing code of OpenMX to analyze
transport properties such as electronic transmission,
current, eigen channel, and current distribution in
real space based on NEGF.
Copyright (C), 2002-2015, H. Kino and T. Ozaki
TRAN_Main_Analysis comes with ABSOLUTELY NO WARRANTY.
This is free software, and you are welcome to
redistribute it under the constitution of the GNU-GPL.
*******************************************************
*******************************************************


Chemical potentials used in the SCF calculation
Left lead: -5.125632122954 (eV)
Right lead: -5.025632122954 (eV)
TRAN_Channel_kpoint 0 0.000000 0.000000
TRAN_Channel_energy 0 0.000000 eV
TRAN_Channel_Num 5

Parameters for the calculation of the current
lower bound: -6.070632122954 (eV)
upper bound: -4.080632122955 (eV)
energy step: 0.010000000000 (eV)
imaginary energy 0.001000000000 (eV)
number of steps: 198

calculating...

myid0= 0 i2= 0 i3= 0 k2= 0.0000 k3= -0.0000
myid0= 1 i2= 0 i3= 0 k2= 0.0000 k3= -0.0000
myid0= 3 i2= 0 i3= 0 k2= 0.0000 k3= -0.0000
myid0= 2 i2= 0 i3= 0 k2= 0.0000 k3= -0.0000

Transmission: files

./negf-chain.tran0_0

Current: file

./negf-chain.current


Conductance: file

./negf-chain.conductance


Currentdensity: file

Start Calculation of the currentdensity

Spin #0
Sum of current in real space [Ampere]
Left: 7.65948e-06
Right: 7.65948e-06

Output: Currentdensity [a.u.]
Charge-current density along a-axis: ./negf-chain.curden1.cube
Charge-current density: ./negf-chain.curden.xsf
Voronoi Charge-current density: ./negf-chain.curden_atom.xsf

**************************************************
Calculation of transmission eigenchannels starts
**************************************************

File index : negf-chain.traneval#k_#E_#spin negf-chain.tranevec#k_#E_#spin

myid0 = 2, #k : 0, N_{ort} / N_{nonort} : 312 / 312
myid0 = 1, #k : 0, N_{ort} / N_{nonort} : 312 / 312
myid0 = 3, #k : 0, N_{ort} / N_{nonort} : 312 / 312
myid0 = 0, #k : 0, N_{ort} / N_{nonort} : 312 / 312

Eigenchannel calculation finished
They are written in plottable files.
File index : negf-chain.tranec#k_#E_#spin_#branch_r.cube(.bin)
negf-chain.tranec#k_#E_#spin_#branch_i.cube(.bin)

./negf-chain.tranec0_0_0_0_r.cube ./negf-chain.tranec0_0_0_0_i.cube
./negf-chain.tranec0_0_0_1_r.cube ./negf-chain.tranec0_0_0_1_i.cube
./negf-chain.tranec0_0_0_2_r.cube ./negf-chain.tranec0_0_0_2_i.cube
./negf-chain.tranec0_0_0_3_r.cube ./negf-chain.tranec0_0_0_3_i.cube
./negf-chain.tranec0_0_0_4_r.cube ./negf-chain.tranec0_0_0_4_i.cube

outputting data on grids to files...


***********************************************************
***********************************************************
Computational Time (second)
***********************************************************
***********************************************************

Min_ID Min_Time Max_ID Max_Time
Total Computational Time = 0 219.567 3 219.569
readfile = 3 4.340 0 4.340
truncation = 0 0.000 0 0.000
MD_pac = 0 0.000 2 0.001
OutData = 1 0.000 0 0.002
DFT = 0 113.823 2 113.827

*** In DFT ***

Set_OLP_Kin = 2 0.834 0 0.866
Set_Nonlocal = 0 1.450 2 1.540
Set_ProExpn_VNA = 1 0.898 0 0.917
Set_Hamiltonian = 3 14.731 0 14.731
Poisson = 0 5.448 1 5.448
Diagonalization = 0 13.325 1 13.325
Mixing_DM = 1 65.876 2 65.876
Force = 1 0.949 0 0.949
Total_Energy = 1 0.915 0 0.915
Set_Aden_Grid = 0 0.067 1 0.085
Set_Orbitals_Grid = 2 0.121 0 0.136
Set_Density_Grid = 2 5.367 0 5.417
RestartFileDFT = 1 0.015 0 0.016
Mulliken_Charge = 2 0.005 0 0.005
FFT(2D)_Density = 1 2.045 2 2.045
Others = 1 1.645 2 1.673

The calculation was normally finished.

And, I confirmed files that should be made. The following is a part of output for the command "ls -ltr":

-rw-rw-r-- 1 yamaguchi yamaguchi 2228 5月 21 01:41 negf-chain.cif
drwxrwxr-x 2 yamaguchi yamaguchi 4096 5月 21 01:43 negf-chain_rst
-rw-rw-r-- 1 yamaguchi yamaguchi 2336848 5月 21 01:43 negf-chain.tranb
-rw-rw-r-- 1 yamaguchi yamaguchi 1905 5月 21 01:43 negf-chain.md2
-rw-rw-r-- 1 yamaguchi yamaguchi 3177 5月 21 01:43 negf-chain.md
-rw-rw-r-- 1 yamaguchi yamaguchi 385 5月 21 01:43 negf-chain.ene
-rw-rw-r-- 1 yamaguchi yamaguchi 5247 5月 21 01:43 NEGF-Chain.dat#
-rw-rw-r-- 1 yamaguchi yamaguchi 24660 5月 21 01:44 negf-chain.tran0_0
-rw-rw-r-- 1 yamaguchi yamaguchi 1536 5月 21 01:44 negf-chain.current
-rw-rw-r-- 1 yamaguchi yamaguchi 884 5月 21 01:44 negf-chain.conductance
-rw-rw-r-- 1 yamaguchi yamaguchi 2007 5月 21 01:44 negf-chain.curden_atom.xsf
-rw-rw-r-- 1 yamaguchi yamaguchi 24892504 5月 21 01:44 negf-chain.curden1.cube
-rw-rw-r-- 1 yamaguchi yamaguchi 137143 5月 21 01:44 negf-chain.curden.xsf
-rw-rw-r-- 1 yamaguchi yamaguchi 2531237 5月 21 01:44 negf-chain.tranevec0_0_0
-rw-rw-r-- 1 yamaguchi yamaguchi 10770 5月 21 01:44 negf-chain.traneval0_0_0
-rw-rw-r-- 1 yamaguchi yamaguchi 24892566 5月 21 01:44 negf-chain.tranec0_0_0_0_r.cube
-rw-rw-r-- 1 yamaguchi yamaguchi 24892566 5月 21 01:44 negf-chain.tranec0_0_0_1_r.cube
-rw-rw-r-- 1 yamaguchi yamaguchi 24892566 5月 21 01:44 negf-chain.tranec0_0_0_0_i.cube
-rw-rw-r-- 1 yamaguchi yamaguchi 24892566 5月 21 01:45 negf-chain.tranec0_0_0_1_i.cube
-rw-rw-r-- 1 yamaguchi yamaguchi 24892566 5月 21 01:45 negf-chain.tranec0_0_0_2_r.cube
-rw-rw-r-- 1 yamaguchi yamaguchi 24892566 5月 21 01:45 negf-chain.tranec0_0_0_2_i.cube
-rw-rw-r-- 1 yamaguchi yamaguchi 24892566 5月 21 01:45 negf-chain.tranec0_0_0_3_r.cube
-rw-rw-r-- 1 yamaguchi yamaguchi 24892566 5月 21 01:45 negf-chain.tranec0_0_0_4_r.cube
-rw-rw-r-- 1 yamaguchi yamaguchi 24892566 5月 21 01:45 negf-chain.tranec0_0_0_3_i.cube
-rw-rw-r-- 1 yamaguchi yamaguchi 2237 5月 21 01:45 negf-chain.xyz
-rw-rw-r-- 1 yamaguchi yamaguchi 24892566 5月 21 01:45 negf-chain.tranec0_0_0_4_i.cube
-rw-rw-r-- 1 yamaguchi yamaguchi 82987 5月 21 01:45 negf-chain.out
-rw-rw-r-- 1 yamaguchi yamaguchi 19400 5月 21 01:45 negf-chain.bulk.xyz

Regards,
Naoya Yamaguchi
メンテ
Re: Step3 of Transport Calculation is not successful ( No.4 )
Date: 2018/05/21 23:47
Name: Mobin

dear Naoya
thank you very much for pointing the version of my openmx. I was follwing openmx 3.8 Guide and didn't know I had to comple TranMain file in order to get the results.
and yes I had the same problem on my laptop. it couldn't finish this structure.
I've tried it on another PC and it finished in 62 SCFs.
I believe in the future, it is better to change the main example of the Manual to something more simpler, which runs faster, like Graphene Sheet rather than this chain.
thank you very much
regards
Mobin
メンテ
Re: Step3 of Transport Calculation is not successful ( No.5 )
Date: 2018/05/22 02:11
Name: Naoya Yamaguchi  <n-yamaguchi@cphys.s.kanazawa-u.ac.jp>

Dear Mobin,

The calculation of the example was finished at "SCF=178", so I report it:

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

SCF= 1 NormRD= 1.000000000000 Uele= 0.000000000000
SCF= 2 NormRD= 21.613996596662 Uele= 0.000000000000
SCF= 3 NormRD= 21.254936932700 Uele= 0.000000000000
SCF= 4 NormRD= 20.339638305708 Uele= 0.000000000000
SCF= 5 NormRD= 19.412574043146 Uele= 0.000000000000
SCF= 6 NormRD= 16.089178221893 Uele= 0.000000000000
SCF= 7 NormRD= 15.153507097801 Uele= 0.000000000000
SCF= 8 NormRD= 14.416230736827 Uele= 0.000000000000
SCF= 9 NormRD= 13.714096422306 Uele= 0.000000000000
SCF= 10 NormRD= 13.051554460359 Uele= 0.000000000000
SCF= 11 NormRD= 12.426490896705 Uele= 0.000000000000
SCF= 12 NormRD= 11.836378893693 Uele= 0.000000000000
SCF= 13 NormRD= 11.277647478372 Uele= 0.000000000000
SCF= 14 NormRD= 10.746019320529 Uele= 0.000000000000
SCF= 15 NormRD= 10.237168890614 Uele= 0.000000000000
SCF= 16 NormRD= 9.746777178926 Uele= 0.000000000000
SCF= 17 NormRD= 9.272008994186 Uele= 0.000000000000
SCF= 18 NormRD= 8.810099171998 Uele= 0.000000000000
SCF= 19 NormRD= 8.360133967068 Uele= 0.000000000000
SCF= 20 NormRD= 7.922061417617 Uele= 0.000000000000
SCF= 21 NormRD= 2.866679842326 Uele= 0.000000000000
SCF= 22 NormRD= 1.982606714373 Uele= 0.000000000000
SCF= 23 NormRD= 1.630621687683 Uele= 0.000000000000
SCF= 24 NormRD= 1.041290379530 Uele= 0.000000000000
SCF= 25 NormRD= 0.923653363255 Uele= 0.000000000000
SCF= 26 NormRD= 0.703667558141 Uele= 0.000000000000
SCF= 27 NormRD= 0.765983227193 Uele= 0.000000000000
SCF= 28 NormRD= 0.484853437451 Uele= 0.000000000000
SCF= 29 NormRD= 0.215182006382 Uele= 0.000000000000
SCF= 30 NormRD= 0.167557859644 Uele= 0.000000000000
SCF= 31 NormRD= 0.138869319846 Uele= 0.000000000000
SCF= 32 NormRD= 0.058203128984 Uele= 0.000000000000
SCF= 33 NormRD= 0.026753796431 Uele= 0.000000000000
SCF= 34 NormRD= 0.019510072406 Uele= 0.000000000000
SCF= 35 NormRD= 0.011358971082 Uele= 0.000000000000
SCF= 36 NormRD= 0.008324260029 Uele= 0.000000000000
SCF= 37 NormRD= 0.005872852549 Uele= 0.000000000000
SCF= 38 NormRD= 0.002895470534 Uele= 0.000000000000
SCF= 39 NormRD= 0.001973328549 Uele= 0.000000000000
SCF= 40 NormRD= 0.000932364203 Uele= 0.000000000000
SCF= 41 NormRD= 0.000598873204 Uele= 0.000000000000
SCF= 42 NormRD= 0.000272943115 Uele= 0.000000000000
SCF= 43 NormRD= 0.000197598525 Uele= 0.000000000000
SCF= 44 NormRD= 0.000140644063 Uele= 0.000000000000
SCF= 45 NormRD= 0.000074267786 Uele= 0.000000000000
SCF= 46 NormRD= 0.000034113633 Uele= 0.000000000000
SCF= 47 NormRD= 0.000017907982 Uele= 0.000000000000
SCF= 48 NormRD= 0.000005924317 Uele= 0.000000000000
SCF= 49 NormRD= 0.000002731906 Uele= 0.000000000000
SCF= 50 NormRD= 0.000001897635 Uele= 0.000000000000
SCF= 51 NormRD= 0.887315722493 Uele= 0.000000000000
SCF= 52 NormRD= 0.887315719252 Uele= 0.000000000000
SCF= 53 NormRD= 0.887315718702 Uele= 0.000000000000
SCF= 54 NormRD= 0.887315718511 Uele= 0.000000000000
SCF= 55 NormRD= 0.887315718511 Uele= 0.000000000000
SCF= 56 NormRD= 0.887315718516 Uele= 0.000000000000
SCF= 57 NormRD= 0.887315718496 Uele= 0.000000000000
SCF= 58 NormRD= 0.887315719747 Uele= 0.000000000000
SCF= 59 NormRD= 0.887315718410 Uele= 0.000000000000
SCF= 60 NormRD= 0.887315718515 Uele= 0.000000000000
SCF= 61 NormRD= 0.887315718529 Uele= 0.000000000000
SCF= 62 NormRD= 0.887315718553 Uele= 0.000000000000
SCF= 63 NormRD= 0.887315718547 Uele= 0.000000000000
SCF= 64 NormRD= 0.887315718552 Uele= 0.000000000000
SCF= 65 NormRD= 0.887315718659 Uele= 0.000000000000
SCF= 66 NormRD= 0.887315718580 Uele= 0.000000000000
SCF= 67 NormRD= 0.887315718640 Uele= 0.000000000000
SCF= 68 NormRD= 0.887315718493 Uele= 0.000000000000
SCF= 69 NormRD= 0.887315719645 Uele= 0.000000000000
SCF= 70 NormRD= 0.887315719442 Uele= 0.000000000000
SCF= 71 NormRD= 0.887315719410 Uele= 0.000000000000
SCF= 72 NormRD= 0.887315719437 Uele= 0.000000000000
SCF= 73 NormRD= 0.887315719460 Uele= 0.000000000000
SCF= 74 NormRD= 0.887315719463 Uele= 0.000000000000
SCF= 75 NormRD= 0.887315719331 Uele= 0.000000000000
SCF= 76 NormRD= 0.887315719450 Uele= 0.000000000000
SCF= 77 NormRD= 0.887315719468 Uele= 0.000000000000
SCF= 78 NormRD= 0.887315719007 Uele= 0.000000000000
SCF= 79 NormRD= 0.887315719076 Uele= 0.000000000000
SCF= 80 NormRD= 0.887315718985 Uele= 0.000000000000
SCF= 81 NormRD= 0.887315719292 Uele= 0.000000000000
SCF= 82 NormRD= 0.887315719232 Uele= 0.000000000000
SCF= 83 NormRD= 0.887315715887 Uele= 0.000000000000
SCF= 84 NormRD= 0.887315717224 Uele= 0.000000000000
SCF= 85 NormRD= 0.887315717262 Uele= 0.000000000000
SCF= 86 NormRD= 0.887315720153 Uele= 0.000000000000
SCF= 87 NormRD= 0.887315720380 Uele= 0.000000000000
SCF= 88 NormRD= 0.887315719159 Uele= 0.000000000000
SCF= 89 NormRD= 0.887315719217 Uele= 0.000000000000
SCF= 90 NormRD= 0.887315719225 Uele= 0.000000000000
SCF= 91 NormRD= 0.887315718885 Uele= 0.000000000000
SCF= 92 NormRD= 0.887315720640 Uele= 0.000000000000
SCF= 93 NormRD= 0.887315719073 Uele= 0.000000000000
SCF= 94 NormRD= 0.887315719251 Uele= 0.000000000000
SCF= 95 NormRD= 0.887315719314 Uele= 0.000000000000
SCF= 96 NormRD= 0.887315718953 Uele= 0.000000000000
SCF= 97 NormRD= 0.887315719079 Uele= 0.000000000000
SCF= 98 NormRD= 0.887315719042 Uele= 0.000000000000
SCF= 99 NormRD= 0.887315719039 Uele= 0.000000000000
SCF= 100 NormRD= 0.887315719043 Uele= 0.000000000000
SCF= 101 NormRD= 0.887315718805 Uele= 0.000000000000
SCF= 102 NormRD= 0.887315718836 Uele= 0.000000000000
SCF= 103 NormRD= 0.887315718812 Uele= 0.000000000000
SCF= 104 NormRD= 0.887315719040 Uele= 0.000000000000
SCF= 105 NormRD= 0.887315719069 Uele= 0.000000000000
SCF= 106 NormRD= 0.887315719179 Uele= 0.000000000000
SCF= 107 NormRD= 0.887315718799 Uele= 0.000000000000
SCF= 108 NormRD= 0.887315718909 Uele= 0.000000000000
SCF= 109 NormRD= 0.887315719046 Uele= 0.000000000000
SCF= 110 NormRD= 0.887315719060 Uele= 0.000000000000
SCF= 111 NormRD= 0.887315718798 Uele= 0.000000000000
SCF= 112 NormRD= 0.887315719260 Uele= 0.000000000000
SCF= 113 NormRD= 0.887315718792 Uele= 0.000000000000
SCF= 114 NormRD= 0.887315718592 Uele= 0.000000000000
SCF= 115 NormRD= 0.887315718701 Uele= 0.000000000000
SCF= 116 NormRD= 0.887315719569 Uele= 0.000000000000
SCF= 117 NormRD= 0.887315718866 Uele= 0.000000000000
SCF= 118 NormRD= 0.887315718842 Uele= 0.000000000000
SCF= 119 NormRD= 0.887315718776 Uele= 0.000000000000
SCF= 120 NormRD= 0.887315735850 Uele= 0.000000000000
SCF= 121 NormRD= 0.887315639454 Uele= 0.000000000000
SCF= 122 NormRD= 0.887315728029 Uele= 0.000000000000
SCF= 123 NormRD= 0.887315785349 Uele= 0.000000000000
SCF= 124 NormRD= 0.887316080393 Uele= 0.000000000000
SCF= 125 NormRD= 0.887316201402 Uele= 0.000000000000
SCF= 126 NormRD= 0.887315759980 Uele= 0.000000000000
SCF= 127 NormRD= 0.887315803243 Uele= 0.000000000000
SCF= 128 NormRD= 0.887315745826 Uele= 0.000000000000
SCF= 129 NormRD= 0.887315785479 Uele= 0.000000000000
SCF= 130 NormRD= 0.887315774084 Uele= 0.000000000000
SCF= 131 NormRD= 0.887315790253 Uele= 0.000000000000
SCF= 132 NormRD= 0.887315806602 Uele= 0.000000000000
SCF= 133 NormRD= 0.887315802465 Uele= 0.000000000000
SCF= 134 NormRD= 0.887315813134 Uele= 0.000000000000
SCF= 135 NormRD= 0.887315803166 Uele= 0.000000000000
SCF= 136 NormRD= 0.887315817332 Uele= 0.000000000000
SCF= 137 NormRD= 0.887315823777 Uele= 0.000000000000
SCF= 138 NormRD= 0.887315789035 Uele= 0.000000000000
SCF= 139 NormRD= 0.887315774261 Uele= 0.000000000000
SCF= 140 NormRD= 0.887315788581 Uele= 0.000000000000
SCF= 141 NormRD= 0.887315794405 Uele= 0.000000000000
SCF= 142 NormRD= 0.887315784469 Uele= 0.000000000000
SCF= 143 NormRD= 0.887315795779 Uele= 0.000000000000
SCF= 144 NormRD= 0.887315806618 Uele= 0.000000000000
SCF= 145 NormRD= 0.887315824548 Uele= 0.000000000000
SCF= 146 NormRD= 0.887315822393 Uele= 0.000000000000
SCF= 147 NormRD= 0.887315820570 Uele= 0.000000000000
SCF= 148 NormRD= 0.887315315591 Uele= 0.000000000000
SCF= 149 NormRD= 0.887315839891 Uele= 0.000000000000
SCF= 150 NormRD= 0.887315586484 Uele= 0.000000000000
SCF= 151 NormRD= 1.394317169150 Uele= 0.000000000000
SCF= 152 NormRD= 0.267920812618 Uele= 0.000000000000
SCF= 153 NormRD= 1.835679012928 Uele= 0.000000000000
SCF= 154 NormRD= 0.283923885350 Uele= 0.000000000000
SCF= 155 NormRD= 0.797431849052 Uele= 0.000000000000
SCF= 156 NormRD= 0.155730134998 Uele= 0.000000000000
SCF= 157 NormRD= 0.204091422752 Uele= 0.000000000000
SCF= 158 NormRD= 0.124260722744 Uele= 0.000000000000
SCF= 159 NormRD= 0.097978780243 Uele= 0.000000000000
SCF= 160 NormRD= 0.056969072940 Uele= 0.000000000000
SCF= 161 NormRD= 0.221152590368 Uele= 0.000000000000
SCF= 162 NormRD= 0.074743891746 Uele= 0.000000000000
SCF= 163 NormRD= 0.066597006176 Uele= 0.000000000000
SCF= 164 NormRD= 0.020803215089 Uele= 0.000000000000
SCF= 165 NormRD= 0.010828190864 Uele= 0.000000000000
SCF= 166 NormRD= 0.003183043483 Uele= 0.000000000000
SCF= 167 NormRD= 0.013630192573 Uele= 0.000000000000
SCF= 168 NormRD= 0.001427631941 Uele= 0.000000000000
SCF= 169 NormRD= 0.001813280449 Uele= 0.000000000000
SCF= 170 NormRD= 0.000726100957 Uele= 0.000000000000
SCF= 171 NormRD= 0.000592042613 Uele= 0.000000000000
SCF= 172 NormRD= 0.000568728227 Uele= 0.000000000000
SCF= 173 NormRD= 0.000411049177 Uele= 0.000000000000
SCF= 174 NormRD= 0.000040600032 Uele= 0.000000000000
SCF= 175 NormRD= 0.000011743553 Uele= 0.000000000000
SCF= 176 NormRD= 0.000001425571 Uele= 0.000000000000
SCF= 177 NormRD= 0.000001325217 Uele= 0.000000000000
SCF= 178 NormRD= 0.000000555731 Uele= 0.000000000000

This behavior is almost consistent with that of the OUT file of the example (work/negf_example/negf-chain.out), where the calculation seemed to be finished at "SCF=176".

Regards,
Naoya Yamaguchi
メンテ

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