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joyce79928

铜虫 (小有名气)

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注册: 2013-11-24
专业: 材料冶金过程工程

[求助] transiesta计算出在偏压下散射区chain的原子受力很大

transiesta计算出在偏压下散射区chain的原子受力很大
我认为这应该不太正确...
根据'Current-induced energy barrier suppression for electromigration from first principles'这篇文献
他在偏压1.5V时原子在各方向受力也只有顶多到0.5 eV/A

请问各为大侠我到底哪里做错了...
以下是我的output档的部分
=====================================================================
Job Starting at Thu Oct  9 10:37:02 CST 2014
  Deprecated parameter: pls_rsh_agent
--------------------------------------------------------------------------
Siesta Version:                                     siesta-3.2
Architecture  : x86_64-unknown-linux-gnu--unknown
Compiler flags: /opt/openmpi-intel/bin/mpif90 -g
PARALLEL version
TRANSIESTA support

* Running on 16 nodes in parallel
>> Start of run: 9-OCT-2014  10:37:03

                        ***********************
                        *  WELCOME TO SIESTA  *
                        ***********************

reinit: Reading from standard input
************************** Dump of input data file ****************************
SystemName                Al wire          # Descriptive name of the system
SystemLabel                   Al.leads             # Short name for naming files
#==================================================
# SPECIES AND BASIS
NumberOfAtoms 94
NumberOfSpecies                1             # Number of species
PAO.BasisSize                SZP
PAO.BasisType                split          # Type of basis ('nones', 'nonodes', 'split')
PAO.SplitNorm                0.15          # Amount of norm carried by the second zeta
PAO.energyshift                65 meV
%block ChemicalSpeciesLabel
1 13  Al
%endblock ChemicalSpeciesLabel
#==================================================
#%block PAO.Basis                # Define Basis set
#Al       2                   # Species label, number of l-shells
# n=3 0 1                      # n, l, Nzeta
# 5.669
# 1.000
# n=3 1 1 P 1                # n, l, Nzeta, Polarization, NzetaPol
# 7.099
# 1.000
#%endblock PAO.Basis
#==================================================
# UNIT CELL AND ATOMIC POSITIONS
LatticeConstant 2.862325 Ang
%block LatticeVectors
3.00008539 0.00000000 0.00000000
1.50004322 2.59814998 0.00000000
0.00000000 0.00000000 11.63024348
%endblock LatticeVectors
AtomicCoordinatesFormat ScaledCartesian
%block AtomicCoordinatesAndAtomicSpecies
0.00000000 0.00000000 0.00000000 1
1.00002846 0.00000000 0.00000000 1
2.00005693 0.00000000 0.00000000 1
0.50001440 0.86605000 0.00000000 1
1.50004287 0.86605000 0.00000000 1
2.50007133 0.86605000 0.00000000 1
1.00002881 1.73210000 0.00000000 1
2.00005728 1.73210000 0.00000000 1
3.00008574 1.73210000 0.00000000 1
0.50001440 0.28868334 0.83576222 1
1.50004287 0.28868334 0.83576222 1
2.50007133 0.28868334 0.83576222 1
1.00002881 1.15473332 0.83576222 1
2.00005728 1.15473332 0.83576222 1
3.00008574 1.15473332 0.83576222 1
1.50004322 2.02078332 0.83576222 1
2.50007168 2.02078332 0.83576222 1
3.50010014 2.02078332 0.83576222 1
0.50001440 -0.28868334 1.67149857 1
1.50004287 -0.28868334 1.67149857 1
2.50007133 -0.28868334 1.67149857 1
1.00002881 0.57736666 1.67149857 1
2.00005728 0.57736666 1.67149857 1
3.00008574 0.57736666 1.67149857 1
1.50004322 1.44341666 1.67149857 1
2.50007168 1.44341666 1.67149857 1
3.50010014 1.44341666 1.67149857 1
0.00000015 0.00000011 2.49727514 1
1.00002867 0.00000003 2.49727515 1
2.00005720 0.00000014 2.49727513 1
0.50001456 0.86605017 2.49727519 1
1.50004313 0.86605002 2.49727514 1
2.50007159 0.86605015 2.49727521 1
1.00002903 1.73210002 2.49727518 1
2.00005747 1.73209999 2.49727510 1
3.00008596 1.73210008 2.49727521 1
0.50001449 0.28868360 3.33254650 1
1.50004301 0.28868357 3.33254650 1
2.50007148 0.28868359 3.33254647 1
1.00002888 1.15473365 3.33254646 1
2.00005739 1.15473366 3.33254651 1
3.00008589 1.15473363 3.33254647 1
1.50004332 2.02078364 3.33254648 1
2.50007182 2.02078364 3.33254652 1
3.50010026 2.02078360 3.33254649 1
2.00005735 0.57736684 4.06451786 1
2.00005701 0.57736668 4.96741237 1
2.00005736 0.57736672 5.87767886 1
2.00005467 0.57736870 6.78600366 1
0.50000722 0.28868718 7.52068166 1
1.50003557 0.28868725 7.52068151 1
2.50006394 0.28868723 7.52068155 1
1.00002145 1.15473731 7.52068194 1
2.00004991 1.15473734 7.52068189 1
3.00007837 1.15473718 7.52068180 1
1.50003586 2.02078731 7.52068201 1
2.50006433 2.02078723 7.52068201 1
3.50009278 2.02078715 7.52068192 1
0.50000670 -0.28867988 8.35596043 1
1.50003517 -0.28867991 8.35596028 1
2.50006352 -0.28867985 8.35596031 1
1.00002128 0.57737013 8.35596043 1
2.00004945 0.57737026 8.35596051 1
3.00007798 0.57737017 8.35596025 1
1.50003542 1.44342021 8.35596042 1
2.50006390 1.44342021 8.35596048 1
3.50009236 1.44342007 8.35596055 1
-0.00000729 0.00000409 9.18068393 1
1.00002116 0.00000409 9.18068393 1
2.00004963 0.00000409 9.18068393 1
0.50000711 0.86605409 9.18068393 1
1.50003558 0.86605409 9.18068393 1
2.50006404 0.86605409 9.18068393 1
1.00002151 1.73210409 9.18068393 1
2.00004998 1.73210409 9.18068393 1
3.00007844 1.73210409 9.18068393 1
0.50000711 0.28868743 9.99720355 1
1.50003558 0.28868743 9.99720355 1
2.50006404 0.28868743 9.99720355 1
1.00002151 1.15473741 9.99720355 1
2.00004998 1.15473741 9.99720355 1
3.00007844 1.15473741 9.99720355 1
1.50003593 2.02078741 9.99720355 1
2.50006439 2.02078741 9.99720355 1
3.50009285 2.02078741 9.99720355 1
0.50000711 -0.28867925 10.81372351 1
1.50003558 -0.28867925 10.81372351 1
2.50006404 -0.28867925 10.81372351 1
1.00002151 0.57737075 10.81372351 1
2.00004998 0.57737075 10.81372351 1
3.00007844 0.57737075 10.81372351 1
1.50003593 1.44342075 10.81372351 1
2.50006439 1.44342075 10.81372351 1
3.50009285 1.44342075 10.81372351 1
%endblock AtomicCoordinatesAndAtomicSpecies
#==================================================
#==================================================
# K-points
%block kgrid_Monkhorst_Pack
4 0 0  0.0
0 4 0  0.0
0 0 2  0.0
%endblock kgrid_Monkhorst_Pack
#==================================================
#==================================================
# General variables
MeshCutoff                         400 Ry             # Equivalent plane wave cutoff for the grid
xc.functional          LDA          # 'LDA', 'GGA'
xc.authors                   CA             # 'CA'='PZ', 'PW92', 'PBE'
SolutionMethod                transiesta
ElectronicTemperature          300 K          # Default value
SpinPolarized                T             # 'T', 'F'
FixSpin          F
#TotalSpin       0.0
NonCollinearSpin             F             # 'T', 'F'
#SlabDipoleCorrection          T
#==================================================
#==================================================
# SCF variables
DM.MixingWeight                0.1    #default:0.25
DM.NumberPulay                10    # Pulay convergency accelerator
DM.MixSCF1                         F          # set 'T' when restarts of selfconsistency runs.
DM.UseSaveDM                T
DM.PulayOnFile                F             # Store in memory ('F') or in files ('T') P1&P2 file
#DM.NumberKick       30
#DM.KickMixingWeight 0.1
DM.Tolerance          1E-4                # EDIFF
NeglNonOverlapInt             F             # 'F'=do not neglect(default)
OccupationFunction             MP
DivideAndConquer             F
#Diag.ParallelOverK             T             # when calculting on large cell with parallel
#ParallelOverK    T
#MullikenInSCF T                         #Mulliken populations will be written for every SCF step
MaxSCFIterations    1000
#==================================================
#==================================================
# Output variables
WriteForces                   T
WriteCoorXmol                T             # Write Atoms coordinates
WriteKpoints                   T
#WriteKbands                   T
WriteEigenvalues             F             #'T'writes the Hamiltonian eigenvalues for the
                                             # sampling k points,'F' writes them in Systemlabel.EIG
#WriteDenchar                T             # Write Denchar output
#LongOutput                   T
#SaveElectrostaticPotential    T
#SaveHS                      T             # Save the Hamiltonian and Overlap matrices
#SaveRho                      T             # Save the valence pseudocharge density
#SaveDeltaRho                T
#==================================================
#==================================================
# MD variables
MD.TypeOfRun                CG             # Type of MD Run. 'CG'=conjugate gradients
MD.NumCGsteps          0
#MD.UseSaveXV                T
#MD.UseSaveCG                T
#MD.VariableCell             F
#MD.ConstantVolume             T
MD.MaxCGDispl                0.2 Bohr       # Maximum atomic displacement
MD.MaxForceTol       0.5 eV/Ang    # Force Tollerance
#MD.MaxStressTol          0.01 GPa # Stress Tollerance
MD.TargetPressure  0.0 GPa
#WriteMDXmol                   T             # Write Coordinate for movie
WriteMDhistory       T             # Molecular Dynamics Trajectory
#==================================================
#==================================================
# TS option
TS.Voltage  1.5 eV
TS.MixH  .true.
TS.WriteHS  .true.
TS.NumUsedAtomsLeft  27
TS.NumUsedAtomsRight 27
#TS.BufferAtomsLeft  24
#TS.BufferAtomsRight  24
TS.HSFileLeft '../elec/Al.leads.TSHS'
TS.HSFileRight  '../elec/Al.leads.TSHS'
TS.BiasContour.NumPoints  10
#TS.CalcGF .false.
#TS.TBT.HSFile './nanoribbon.TSHS'
#TS.TBT.Emin -4.0 eV
#TS.TBT.Emax    4.0 eV
#nTS.TBT.NPoints 200
#==================================================
# %block GeometryConstraints
#position from 1 to 45 1.0 0.0 0.0
#position from 1 to 45 0.0 1.0 0.0
#position from 1 to 45 0.0 0.0 1.0
#position from 50 to 94 1.0 0.0 0.0
#position from 50 to 94 0.0 1.0 0.0
#position from 50 to 94 0.0 0.0 1.0
##stress 4 5 6
#%endblock GeometryConstraints
#%block LocalDensityOfStates
# -15.00 15.00 eV
#%endblock LocalDensityOfStates
#:%block ProjectedDensityOfStates
# -20.00 10.00 0.200 500  eV
#%endblock ProjectedDensityOfStates
************************** End of input data file *****************************
coor: Atomic-coordinates input format  =    Cartesian coordinates
coor:                                        (in units of alat)

siesta: Atomic coordinates (Bohr) and species
siesta:    0.00000 0.00000 0.00000  1       1
siesta:    5.40917 0.00000 0.00000  1       2
siesta:    10.81833 0.00000 0.00000  1       3
siesta:    2.70458 4.68448 0.00000  1       4
siesta:    8.11375 4.68448 0.00000  1       5
siesta:    13.52292 4.68448 0.00000  1       6
siesta:    5.40917 9.36895 0.00000  1       7
siesta:    10.81833 9.36895 0.00000  1       8
siesta:    16.22750 9.36895 0.00000  1       9
siesta:    2.70458 1.56149 4.52065  1    10
siesta:    8.11375 1.56149 4.52065  1    11
siesta:    13.52292 1.56149 4.52065  1    12
siesta:    5.40917 6.24597 4.52065  1    13
siesta:    10.81833 6.24597 4.52065  1    14
siesta:    16.22750 6.24597 4.52065  1    15
siesta:    8.11375  10.93044 4.52065  1    16
siesta:    13.52292  10.93044 4.52065  1    17
siesta:    18.93209  10.93044 4.52065  1    18
siesta:    2.70458  -1.56149 9.04116  1    19
siesta:    8.11375  -1.56149 9.04116  1    20
siesta:    13.52292  -1.56149 9.04116  1    21
siesta:    5.40917 3.12298 9.04116  1    22
siesta:    10.81833 3.12298 9.04116  1    23
siesta:    16.22750 3.12298 9.04116  1    24
siesta:    8.11375 7.80746 9.04116  1    25
siesta:    13.52292 7.80746 9.04116  1    26
siesta:    18.93209 7.80746 9.04116  1    27
siesta:    0.00000 0.00000  13.50779  1    28
siesta:    5.40917 0.00000  13.50779  1    29
siesta:    10.81833 0.00000  13.50779  1    30
siesta:    2.70458 4.68448  13.50779  1    31
siesta:    8.11375 4.68448  13.50779  1    32
siesta:    13.52292 4.68448  13.50779  1    33
siesta:    5.40917 9.36895  13.50779  1    34
siesta:    10.81834 9.36895  13.50779  1    35
siesta:    16.22750 9.36895  13.50779  1    36
siesta:    2.70458 1.56149  18.02579  1    37
siesta:    8.11375 1.56149  18.02579  1    38
siesta:    13.52292 1.56149  18.02579  1    39
siesta:    5.40917 6.24597  18.02579  1    40
siesta:    10.81834 6.24597  18.02579  1    41
siesta:    16.22750 6.24597  18.02579  1    42
siesta:    8.11375  10.93044  18.02579  1    43
siesta:    13.52292  10.93044  18.02579  1    44
siesta:    18.93209  10.93044  18.02579  1    45
siesta:    10.81834 3.12298  21.98503  1    46
siesta:    10.81833 3.12298  26.86880  1    47
siesta:    10.81834 3.12298  31.79244  1    48
siesta:    10.81832 3.12299  36.70558  1    49
siesta:    2.70455 1.56151  40.67946  1    50
siesta:    8.11371 1.56151  40.67946  1    51
siesta:    13.52288 1.56151  40.67946  1    52
siesta:    5.40913 6.24599  40.67946  1    53
siesta:    10.81829 6.24599  40.67946  1    54
siesta:    16.22746 6.24599  40.67946  1    55
siesta:    8.11371  10.93046  40.67946  1    56
siesta:    13.52288  10.93046  40.67946  1    57
siesta:    18.93205  10.93046  40.67946  1    58
siesta:    2.70454  -1.56147  45.19749  1    59
siesta:    8.11371  -1.56147  45.19749  1    60
siesta:    13.52287  -1.56147  45.19749  1    61
siesta:    5.40913 3.12300  45.19749  1    62
siesta:    10.81829 3.12300  45.19749  1    63
siesta:    16.22746 3.12300  45.19749  1    64
siesta:    8.11371 7.80748  45.19749  1    65
siesta:    13.52288 7.80748  45.19749  1    66
siesta:    18.93204 7.80748  45.19749  1    67
siesta:    -0.00004 0.00002  49.65843  1    68
siesta:    5.40913 0.00002  49.65843  1    69
siesta:    10.81829 0.00002  49.65843  1    70
siesta:    2.70454 4.68450  49.65843  1    71
siesta:    8.11371 4.68450  49.65843  1    72
siesta:    13.52288 4.68450  49.65843  1    73
siesta:    5.40913 9.36897  49.65843  1    74
siesta:    10.81830 9.36897  49.65843  1    75
siesta:    16.22746 9.36897  49.65843  1    76
siesta:    2.70454 1.56151  54.07500  1    77
siesta:    8.11371 1.56151  54.07500  1    78
siesta:    13.52288 1.56151  54.07500  1    79
siesta:    5.40913 6.24599  54.07500  1    80
siesta:    10.81830 6.24599  54.07500  1    81
siesta:    16.22746 6.24599  54.07500  1    82
siesta:    8.11371  10.93046  54.07500  1    83
siesta:    13.52288  10.93046  54.07500  1    84
siesta:    18.93205  10.93046  54.07500  1    85
siesta:    2.70454  -1.56147  58.49157  1    86
siesta:    8.11371  -1.56147  58.49157  1    87
siesta:    13.52288  -1.56147  58.49157  1    88
siesta:    5.40913 3.12301  58.49157  1    89
siesta:    10.81830 3.12301  58.49157  1    90
siesta:    16.22746 3.12301  58.49157  1    91
siesta:    8.11371 7.80748  58.49157  1    92
siesta:    13.52288 7.80748  58.49157  1    93
siesta:    18.93205 7.80748  58.49157  1    94

siesta: System type = bulk

initatomlists: Number of atoms, orbitals, and projectors:    94 846  1504

Total number of electrons: 282.000000
Total ionic charge: 282.000000

siesta: k-grid: Number of k-points = 23
siesta: k-grid: Cutoff (effective) = 17.174 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 4 0 0    0.000
siesta: k-grid: 0 4 0    0.000
siesta: k-grid: 0 0 2    0.000
k-point displ. along 1 input, could be:    0.00 0.50
k-point displ. along 2 input, could be:    0.00 0.50
Kpoints in:          12 . Kpoints trimmed:          11

transiesta: ts_k-point coordinates (Bohr**-1) and weights:
transiesta: 1 -0.096798 0.055887 0.000000    0.125000
transiesta: 2 0.000000 0.000000 0.000000    0.062500
transiesta: 3 0.193597 -0.111773 0.000000    0.062500
transiesta: 4 -0.096798 0.167660 0.000000    0.125000
transiesta: 5 0.000000 0.111773 0.000000    0.125000
transiesta: 6 0.096798 0.055887 0.000000    0.125000
transiesta: 7 0.193597 0.000000 0.000000    0.125000
transiesta: 8 -0.096798 0.279433 0.000000    0.062500
transiesta: 9 0.000000 0.223546 0.000000    0.062500
transiesta: 10 0.096798 0.167660 0.000000    0.062500
transiesta: 11 0.193597 0.111773 0.000000    0.062500

transiesta: ts_k-grid: Number of Transport k-points = 11
transiesta: ts_k-grid: Supercell and displacements
transiesta: ts_k-grid: 4 0 0    0.000
transiesta: ts_k-grid: 0 4 0    0.000

Naive supercell factors:    3 3 1

superc: Internal auxiliary supercell:    3 x    3 x    1  =    9
superc: Number of atoms, orbitals, and projectors: 846 7614  13536

* Maximum dynamic memory allocated =    2 MB

                        ************************
                        * TRANSIESTA BEGIN *
                        ************************

Begin LEFT
unit cell:
16.2275  0.0000  0.0000
  8.1138 14.0534  0.0000
  0.0000  0.0000 13.5078
Size:       59049
Efermi: 5.512349133679831E-002
GF: Spin number ->          1
GF: Spin number ->          2
Got LEFT Electrode GF
Done
Begin RIGHT
unit cell:
16.2275  0.0000  0.0000
  8.1138 14.0534  0.0000
  0.0000  0.0000 13.5078
Size:       59049
Efermi:  -5.512349133679831E-002
GF: Spin number ->          1
GF: Spin number ->          2
Got RIGHT  Electrode GF
Done

TRANSIESTA: Initializing lists
From SIESTA: Efermi=  -5.677
qc0 : 0.000
qcn0 : 166.118
nou,NGL,NGR:       846       243       243
TranSiesta: Qsol,Qtot:  391.919  282.000 1.000

transiesta: TSiscf Eharris(eV)    E_KS(eV) FreeEng(eV) dDmax  Ef(eV)
transiesta: 1 25145.6559 26505.3259 26505.3259 52.4649 -5.6773
timer: Routine,Calls,Time,% = IterSCF    18  261647.997  30.29
elaps: Routine,Calls,Wall,% = IterSCF    18 16358.382  30.27
timer: Routine,Calls,Time,% = TS          1  593763.890  68.73
elaps: Routine,Calls,Wall,% = TS          1 37132.755  68.72
TranSiesta: Qsol,Qtot:  171.824  282.000 1.000
transiesta: 2 -88500.2429    1168.5007    1168.5007 72.3852 -5.6773
TranSiesta: Qsol,Qtot:  180.125  282.000 1.000
transiesta: 3    1018.1406    1080.3841    1080.3841 40.5440 -5.6773
TranSiesta: Qsol,Qtot:  167.240  282.000 1.000
transiesta: 4    901.5711    1425.1417    1425.1417 95.6757 -5.6773
TranSiesta: Qsol,Qtot:  172.181  282.000 1.000
transiesta: 5    2997.3735    1188.8732    1188.8732118.7458 -5.6773
TranSiesta: Qsol,Qtot:  168.943  282.000 1.000
transiesta: 6    2541.0099    1275.7105    1275.7105 35.3341 -5.6773
TranSiesta: Qsol,Qtot:  166.239  282.000 1.000
transiesta: 7 -10672.4500    1504.3426    1504.3426368.5319 -5.6773
TranSiesta: Qsol,Qtot:  171.773  282.000 1.000
transiesta: 8    1840.8959    929.5682    929.5682856.9418 -5.6773
TranSiesta: Qsol,Qtot:  172.056  282.000 1.000
transiesta: 9    914.0968    907.0302    907.0302852.9665 -5.6773
TranSiesta: Qsol,Qtot:  170.904  282.000 1.000
transiesta:  10    926.2773    1001.7107    1001.7107949.1036 -5.6773
TranSiesta: Qsol,Qtot:  174.971  282.000 1.000
transiesta:  11    699.5942    695.2145    695.2145853.9768 -5.6773
TranSiesta: Qsol,Qtot:  170.709  282.000 1.000
transiesta:  12    1297.0389    1028.4917    1028.4917768.8667 -5.6773
TranSiesta: Qsol,Qtot:  166.168  282.000 1.000
transiesta:  13    1757.1475    1512.1345    1512.1345692.2537 -5.6773
TranSiesta: Qsol,Qtot:  169.877  282.000 1.000
transiesta:  14    1086.1807    1135.7053    1135.7053622.8042 -5.6773
TranSiesta: Qsol,Qtot:  174.469  282.000 1.000
transiesta:  15    743.6683    792.8236    792.8236560.2752 -5.6773
TranSiesta: Qsol,Qtot:  173.820  282.000 1.000
transiesta:  16    1015.8595    840.5223    840.5223504.3482 -5.6773
TranSiesta: Qsol,Qtot:  174.109  282.000 1.000
transiesta:  17    1103.0923    936.9862    936.9862455.1271 -5.6773
TranSiesta: Qsol,Qtot:  176.131  282.000 1.000
transiesta:  18    919.7654    856.5005    856.5005409.7110 -5.6773
TranSiesta: Qsol,Qtot:  166.178  282.000 1.000
transiesta:  19    3982.7149    1511.7796    1511.7796  4.2404 -5.6773
TranSiesta: Qsol,Qtot:  166.178  282.000 1.000
transiesta:  20    1512.0080    1511.8263    1511.8263  3.7602 -5.6773
TranSiesta: Qsol,Qtot:  166.177  282.000 1.000
transiesta:  21    1511.9695    1511.8562    1511.8562  3.3842 -5.6773
TranSiesta: Qsol,Qtot:  166.177  282.000 1.000
transiesta:  22    1511.9831    1511.8825    1511.8825  3.0458 -5.6773
TranSiesta: Qsol,Qtot:  166.176  282.000 1.000
transiesta:  23    1511.9956    1511.9059    1511.9059  2.7413 -5.6773
TranSiesta: Qsol,Qtot:  166.176  282.000 1.000
transiesta:  24    1512.0070    1511.9268    1511.9268  2.4672 -5.6773
TranSiesta: Qsol,Qtot:  166.176  282.000 1.000
transiesta:  25    1512.0164    1511.9454    1511.9454  2.2205 -5.6773
TranSiesta: Qsol,Qtot:  166.176  282.000 1.000
transiesta:  26    1512.0257    1511.9618    1511.9618  1.9985 -5.6773
TranSiesta: Qsol,Qtot:  166.175  282.000 1.000
transiesta:  27    1512.0339    1511.9769    1511.9769  1.7987 -5.6773
TranSiesta: Qsol,Qtot:  166.175  282.000 1.000
transiesta:  28    1512.0415    1511.9905    1511.9905  1.6188 -5.6773
TranSiesta: Qsol,Qtot:  166.175  282.000 1.000
transiesta:  29    1512.0479    1512.0022    1512.0022  1.4570 -5.6773
TranSiesta: Qsol,Qtot:  166.175  282.000 1.000
transiesta:  30    1512.0531    1512.0123    1512.0123  1.3113 -5.6773
TranSiesta: Qsol,Qtot:  166.175  282.000 1.000
transiesta:  31    1512.0587    1512.0220    1512.0220  1.1802 -5.6773
TranSiesta: Qsol,Qtot:  166.175  282.000 1.000
transiesta:  32    1512.0626    1512.0298    1512.0298  1.0622 -5.6773
TranSiesta: Qsol,Qtot:  166.175  282.000 1.000
transiesta:  33    1512.0674    1512.0379    1512.0379  0.9560 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  34    1512.0706    1512.0443    1512.0443  0.8604 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  35    1512.0730    1512.0499    1512.0499  0.7744 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  36    1512.0782    1512.0562    1512.0562  0.6969 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  37    1512.0795    1512.0606    1512.0606  0.6273 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  38    1512.0821    1512.0650    1512.0650  0.5645 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  39    1512.0846    1512.0691    1512.0691  0.5081 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  40    1512.0861    1512.0722    1512.0722  0.4573 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  41    1512.0880    1512.0755    1512.0755  0.4116 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  42    1512.0896    1512.0784    1512.0784  0.3704 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  43    1512.0914    1512.0813    1512.0813  0.3334 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  44    1512.0911    1512.0832    1512.0832  0.3000 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  45    1512.0947    1512.0854    1512.0854  0.2700 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  46    1512.0941    1512.0870    1512.0870  0.2430 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  47    1512.0956    1512.0890    1512.0890  0.2187 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  48    1512.0981    1512.0910    1512.0910  0.1969 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  49    1512.0974    1512.0926    1512.0926  0.1772 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  50    1512.0976    1512.0934    1512.0934  0.1595 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  51    1512.0983    1512.0941    1512.0941  0.1435 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  52    1512.0997    1512.0957    1512.0957  0.1292 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  53    1512.1001    1512.0966    1512.0966  0.1163 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  54    1512.1002    1512.0972    1512.0972  0.1046 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  55    1512.1008    1512.0979    1512.0979  0.0942 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  56    1512.1006    1512.0982    1512.0982  0.0848 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  57    1512.1011    1512.0988    1512.0988  0.0763 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  58    1512.1018    1512.0996    1512.0996  0.0687 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  59    1512.1018    1512.1000    1512.1000  0.0618 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  60    1512.1020    1512.1004    1512.1004  0.0556 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  61    1512.1024    1512.1009    1512.1009  0.0500 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  62    1512.1032    1512.1017    1512.1017  0.0450 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  63    1512.1028    1512.1016    1512.1016  0.0405 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  64    1512.1025    1512.1014    1512.1014  0.0365 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  65    1512.1030    1512.1020    1512.1020  0.0328 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  66    1512.1032    1512.1024    1512.1024  0.0296 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  67    1512.1033    1512.1025    1512.1025  0.0266 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  68    1512.1031    1512.1024    1512.1024  0.0239 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  69    1512.1031    1512.1027    1512.1027  0.0215 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  70    1512.1000    1512.1019    1512.1019  0.0194 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  71    1512.1048    1512.1026    1512.1026  0.0175 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  72    1512.1036    1512.1029    1512.1029  0.0157 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  73    1512.1037    1512.1028    1512.1028  0.0141 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  74    1512.1035    1512.1030    1512.1030  0.0127 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  75    1512.1034    1512.1031    1512.1031  0.0115 -5.6773
TranSiesta: Qsol,Qtot:  166.174  282.000 1.000
transiesta:  76    1512.1070    1512.1039    1512.1039  0.0000 -5.6773

siesta: E_KS(eV) =          1512.1039

siesta: E_KS - E_eggbox =    1512.1039

siesta: Atomic forces (eV/Ang):
   1 0.106369 -0.061417 -7.072687
   2 -0.106401 -0.061415 -7.072691
   3 -0.000015 -0.057209 -6.950562
   4 -0.000013 0.007161 -7.028208
   5 -0.049566 0.028613 -6.950554
   6 0.049533 0.028618 -6.950555
   7 -0.006203 -0.003566 -7.028215
   8 -0.000011 0.122852 -7.072689
   9 0.006170 -0.003566 -7.028214
10 -0.000011 0.107972  -23.199982
11 -0.143963 -0.083108  -22.704014
12 0.143963 -0.083115  -22.704028
13 -0.110513 0.063807  -23.208798
14 -0.000003 0.166238  -22.704006
15 0.110503 0.063806  -23.208800
16 -0.093507 -0.053972  -23.199976
17 0.093485 -0.053974  -23.199977
18 -0.000005 -0.127591  -23.208782
19 0.000033 -0.000005  -44.879147
20 0.533981 0.804229  -44.590302
21 -0.533942 0.804261  -44.590329
22 0.963523 0.060303  -44.590304
23 0.000007 0.000019  -42.140596
24 -0.963474 0.060288  -44.590319
25 0.429557 -0.864584  -44.590370
26 -0.429510 -0.864553  -44.590344
27 -0.000016 0.000020  -45.074906
28 1.082531 -0.624976  -76.595914
29 -1.082525 -0.624981  -76.595929
30 0.000028 -1.905580  -79.623534
31 0.000057 0.206315  -76.607141
32 -1.650222 0.952754  -79.623500
33 1.650294 0.952760  -79.623488
34 -0.178670 -0.103167  -76.607145
35 0.000013 1.250010  -76.595928
36 0.178710 -0.103124  -76.607150
37 0.000001 -0.843809 39.991478
38 -7.883705 -4.551650 29.813279
39 7.883702 -4.551627 29.813341
40 -3.167925 1.828980 38.380328
41 -0.000006 9.103294 29.813323
42 3.167920 1.828984 38.380342
43 0.730773 0.421894 39.991479
44 -0.730781 0.421914 39.991478
45 -0.000001 -3.658010 38.380335
46 -0.000007 -0.000012 59.094362
47 -0.000004 0.000019 25.295151
48 0.000046 -0.000074  -24.618530
49 -0.000072 0.000078  -59.446063
50 0.000020 -0.454773  -39.818010
51 -7.848764 -4.531357  -29.934221
52 7.848707 -4.531459  -29.933966
53 -3.287090 1.897783  -39.159086
54 -0.000114 9.062884  -29.934164
55 3.287105 1.897828  -39.159005
56 0.393858 0.227350  -39.818006
57 -0.393887 0.227403  -39.818040
58 -0.000029 -3.795620  -39.159036
59 -0.000109 0.000057 76.725118
60 -1.070247 -1.218358 76.999635
61 1.069984 -1.218377 76.999673
62 -1.590313 -0.317560 76.999544
63 -0.000086 0.000013 81.402049
64 1.590154 -0.317510 76.999632
65 -0.520184 1.535978 76.999590
66 0.520008 1.536025 76.999646
67 -0.000059 0.000016 75.263305
68 -0.597706 0.345072 41.224970
69 0.598769 0.344993 41.225055
70 0.000522 2.150485 39.686751
71 0.000484 -0.323642 41.859733
72 1.863144 -1.075709 39.686959
73 -1.862122 -1.075730 39.686790
74 0.280551 0.161381 41.859726
75 0.000575 -0.691020 41.225069
76 -0.279512 0.161370 41.859692
77 -0.000024 -0.119554 25.063804
78 -0.305852 -0.176565 24.210175
79 0.305797 -0.176560 24.210168
80 -0.216139 0.124797 24.839779
81 -0.000023 0.353159 24.210178
82 0.216088 0.124794 24.839776
83 0.103528 0.059797 25.063820
84 -0.103580 0.059802 25.063823
85 -0.000027 -0.249534 24.839780
86 0.000105 -0.000060 8.893364
87 -0.048184 -0.080717 8.893530
88 0.048391 -0.080714 8.893528
89 -0.093884 -0.001552 8.893539
90 0.000100 -0.000067 8.628647
91 0.094096 -0.001556 8.893533
92 -0.045594 0.082087 8.893534
93 0.045803 0.082093 8.893528
94 0.000101 -0.000058 8.973346
----------------------------------------
Tot 0.004492 -0.002785 -4.561528
----------------------------------------
Max 81.402049
Res 25.617730 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 81.402049 constrained

Stress-tensor-Voigt (kbar): -27418.01 -27418.01 -17551.24    -0.01       0.01    -0.02
(Free)E + p*V (eV/cell) 33528.2654
Target enthalpy (eV/cell)    1512.1039

* Maximum dynamic memory allocated =  2148 MB

coxmol: Writing XMOL coordinates into file Al.leads.xyz

siesta: Final energy (eV):
siesta:  Band Struct. =  -15229.601201
siesta:    Kinetic = 1226.061402
siesta:    Hartree =  -25755.177577
siesta: Ext. field =    0.000000
siesta: Exch.-corr. = -2048.930683
siesta:  Ion-electron = 12155.437788
siesta:    Ion-ion = 15934.712980
siesta:    Ekinion =    0.000000
siesta:       Total = 1512.103910

siesta: Atomic forces (eV/Ang):
siesta:    1 0.106369 -0.061417 -7.072687
siesta:    2 -0.106401 -0.061415 -7.072691
siesta:    3 -0.000015 -0.057209 -6.950562
siesta:    4 -0.000013 0.007161 -7.028208
siesta:    5 -0.049566 0.028613 -6.950554
siesta:    6 0.049533 0.028618 -6.950555
siesta:    7 -0.006203 -0.003566 -7.028215
siesta:    8 -0.000011 0.122852 -7.072689
siesta:    9 0.006170 -0.003566 -7.028214
siesta:    10 -0.000011 0.107972  -23.199982
siesta:    11 -0.143963 -0.083108  -22.704014
siesta:    12 0.143963 -0.083115  -22.704028
siesta:    13 -0.110513 0.063807  -23.208798
siesta:    14 -0.000003 0.166238  -22.704006
siesta:    15 0.110503 0.063806  -23.208800
siesta:    16 -0.093507 -0.053972  -23.199976
siesta:    17 0.093485 -0.053974  -23.199977
siesta:    18 -0.000005 -0.127591  -23.208782
siesta:    19 0.000033 -0.000005  -44.879147
siesta:    20 0.533981 0.804229  -44.590302
siesta:    21 -0.533942 0.804261  -44.590329
siesta:    22 0.963523 0.060303  -44.590304
siesta:    23 0.000007 0.000019  -42.140596
siesta:    24 -0.963474 0.060288  -44.590319
siesta:    25 0.429557 -0.864584  -44.590370
siesta:    26 -0.429510 -0.864553  -44.590344
siesta:    27 -0.000016 0.000020  -45.074906
siesta:    28 1.082531 -0.624976  -76.595914
siesta:    29 -1.082525 -0.624981  -76.595929
siesta:    30 0.000028 -1.905580  -79.623534
siesta:    31 0.000057 0.206315  -76.607141
siesta:    32 -1.650222 0.952754  -79.623500
siesta:    33 1.650294 0.952760  -79.623488
siesta:    34 -0.178670 -0.103167  -76.607145
siesta:    35 0.000013 1.250010  -76.595928
siesta:    36 0.178710 -0.103124  -76.607150
siesta:    37 0.000001 -0.843809 39.991478
siesta:    38 -7.883705 -4.551650 29.813279
siesta:    39 7.883702 -4.551627 29.813341
siesta:    40 -3.167925 1.828980 38.380328
siesta:    41 -0.000006 9.103294 29.813323
siesta:    42 3.167920 1.828984 38.380342
siesta:    43 0.730773 0.421894 39.991479
siesta:    44 -0.730781 0.421914 39.991478
siesta:    45 -0.000001 -3.658010 38.380335
siesta:    46 -0.000007 -0.000012 59.094362
siesta:    47 -0.000004 0.000019 25.295151
siesta:    48 0.000046 -0.000074  -24.618530
siesta:    49 -0.000072 0.000078  -59.446063
siesta:    50 0.000020 -0.454773  -39.818010
siesta:    51 -7.848764 -4.531357  -29.934221
siesta:    52 7.848707 -4.531459  -29.933966
siesta:    53 -3.287090 1.897783  -39.159086
siesta:    54 -0.000114 9.062884  -29.934164
siesta:    55 3.287105 1.897828  -39.159005
siesta:    56 0.393858 0.227350  -39.818006
siesta:    57 -0.393887 0.227403  -39.818040
siesta:    58 -0.000029 -3.795620  -39.159036
siesta:    59 -0.000109 0.000057 76.725118
siesta:    60 -1.070247 -1.218358 76.999635
siesta:    61 1.069984 -1.218377 76.999673
siesta:    62 -1.590313 -0.317560 76.999544
siesta:    63 -0.000086 0.000013 81.402049
siesta:    64 1.590154 -0.317510 76.999632
siesta:    65 -0.520184 1.535978 76.999590
siesta:    66 0.520008 1.536025 76.999646
siesta:    67 -0.000059 0.000016 75.263305
siesta:    68 -0.597706 0.345072 41.224970
siesta:    69 0.598769 0.344993 41.225055
siesta:    70 0.000522 2.150485 39.686751
siesta:    71 0.000484 -0.323642 41.859733
siesta:    72 1.863144 -1.075709 39.686959
siesta:    73 -1.862122 -1.075730 39.686790
siesta:    74 0.280551 0.161381 41.859726
siesta:    75 0.000575 -0.691020 41.225069
siesta:    76 -0.279512 0.161370 41.859692
siesta:    77 -0.000024 -0.119554 25.063804
siesta:    78 -0.305852 -0.176565 24.210175
siesta:    79 0.305797 -0.176560 24.210168
siesta:    80 -0.216139 0.124797 24.839779
siesta:    81 -0.000023 0.353159 24.210178
siesta:    82 0.216088 0.124794 24.839776
siesta:    83 0.103528 0.059797 25.063820
siesta:    84 -0.103580 0.059802 25.063823
siesta:    85 -0.000027 -0.249534 24.839780
siesta:    86 0.000105 -0.000060 8.893364
siesta:    87 -0.048184 -0.080717 8.893530
siesta:    88 0.048391 -0.080714 8.893528
siesta:    89 -0.093884 -0.001552 8.893539
siesta:    90 0.000100 -0.000067 8.628647
siesta:    91 0.094096 -0.001556 8.893533
siesta:    92 -0.045594 0.082087 8.893534
siesta:    93 0.045803 0.082093 8.893528
siesta:    94 0.000101 -0.000058 8.973346
siesta: ----------------------------------------
siesta: Tot 0.004492 -0.002785 -4.561528

siesta: Stress tensor (static) (eV/Ang**3):
siesta: -17.112790 -0.000004 -0.000014
siesta: -0.000004  -17.112793 0.000008
siesta: -0.000014 0.000007  -10.954502

siesta: Cell volume =    2125.903131 Ang**3

siesta: Pressure (static):
siesta:             Solid          Molecule  Units
siesta:          0.16402294       0.12391986  Ry/Bohr**3
siesta:       15.06002839       11.37789985  eV/Ang**3
siesta:    24129.08640192    18229.60231866  kBar
(Free)E+ p_basis*V_orbitals  =       1636.913107
(Free)Eharris+ p_basis*V_orbitals  =       1636.916207

siesta: Total spin polarization (Qup-Qdown) = 0.000546

Job Ended at Sat Oct 11 03:31:39 CST 2014
===========================================================================
totally spend,1,days,16,hours,54,minute,37,seconds

model.png

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