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|
Siesta Version : siesta-4.1-1033
Architecture : x86_64-linux-n-62-18-18
Compiler version: GNU Fortran (GCC) 7.3.0
Compiler flags : mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto
PP flags : -I/zdata/groups/common/nicpa/2018-feb/generic/build-tools/1.0/include -I/zdatta/groups/common/nicpa/2018-feb/generic/gcc/7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/generic/gcc/7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/zlib/1.2.11/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/generic/numactl/2.0.11/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/libxml2/2.9.7/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/hwloc/1.11.9/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/openmpi/3.0.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/szip/2.1.1/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/hdf5/1.8.18/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/pnetcdf/1.8.1/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/netcdf/4.6.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/flook/0.7.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/parmetis/4.0.3/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/scalapack/204/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/openblas/0.2.20/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/scotch/6.0.4/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/mumps/5.1.2/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/fftw/3.3.7/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/elpa/2017.05.003/gnu-7.3.0/include/elpa -DSIESTA__ELPA -DMPI -D1 -DFC_HAVE_ABORT -DCDF -DCDF4 -DSIESTA__FLOOK -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DSIESTA__METIS -DSIESTA__MUMPS -DTS_NOCHECKS -DSIESTA__MRRR
Libraries : libncdf.a libfdict.a -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -lzmuumps -lmumps_common -lesmumps -lscotch -lscotcherr -lpord -lparmetis -lmetis -lelpa -lscalapack -lopenblas -L/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/flook/0.7.0/gnu-7.3.0/lib -Wl,-rpath=/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/flook/0.7.0/gnu-7.3.0/lib -lflookall -ldl -flto -fuse-linker-plugin -lmetis
PARALLEL version
NetCDF support
NetCDF-4 support
NetCDF-4 MPI-IO support
METIS ordering support
* Running on 8 nodes in parallel
>> Start of run: 5-NOV-2018 14:29:17
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from term4.fdf
reinit: -----------------------------------------------------------------------
reinit: System Name:
reinit: -----------------------------------------------------------------------
reinit: System Label: term4
reinit: -----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Atomic number: 6 Label: C
Ground state valence configuration: 2s02 2p02
Reading pseudopotential information in formatted form from C.psf
Valence configuration for pseudopotential generation:
2s( 2.00) rc: 1.49
2p( 2.00) rc: 1.52
3d( 0.00) rc: 1.58
relmxkb: Read Max KB Ang. Momentum= 2 for species C
<basis_specs>
===============================================================================
C Z= 6 Mass= 12.010 Charge= 0.17977+309
Lmxo=1 Lmxkb= 2 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=2
n=1 nzeta=1 polorb=0
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 0.0000
lambdas: 1.0000
L=1 Nsemic=0 Cnfigmx=2
n=1 nzeta=1 polorb=1
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 0.0000
lambdas: 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
atom: Called for C (Z = 6)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Total valence charge: 4.00000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 1.4666
V l=1 = -2*Zval/r beyond r= 1.5038
V l=2 = -2*Zval/r beyond r= 1.5612
All V_l potentials equal beyond r= 1.5612
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.5612
VLOCAL1: 99.0% of the norm of Vloc inside 17.809 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 40.586 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.88329
atom: Maximum radius for r*vlocal+2*Zval: 1.62091
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 1.747182 el= -1.001947 Ekb= 5.181700 kbcos= 0.300603
l= 1 rc= 1.747182 el= -0.398598 Ekb= -4.328763 kbcos= -0.367074
l= 2 rc= 1.955272 el= 0.002326 Ekb= -1.016175 kbcos= -0.009979
KBgen: Total number of Kleinman-Bylander projectors: 9
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 2s
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.020212 Ry
izeta = 1
lambda = 1.000000
rc = 4.191849
energy = -0.983897
kinetic = 0.886956
potential(screened) = -1.870853
potential(ionic) = -5.479661
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 2p
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.020212 Ry
izeta = 1
lambda = 1.000000
rc = 4.870301
energy = -0.379093
kinetic = 2.545357
potential(screened) = -2.924450
potential(ionic) = -6.433151
POLgen: Perturbative polarization orbital with L= 2
POLgen: Polarization orbital for state 2p
izeta = 1
rc = 4.870301
energy = 1.280953
kinetic = 2.629601
potential(screened) = -1.348648
potential(ionic) = -4.293268
atom: Total number of Sankey-type orbitals: 9
atm_pop: Valence configuration (for local Pseudopot. screening):
2s( 2.00)
2p( 2.00)
Vna: chval, zval: 4.00000 4.00000
Vna: Cut-off radius for the neutral-atom potential: 4.870301
atom: _________________________________________________________________________
prinput: Basis input ----------------------------------------------------------
PAO.BasisType split
%block ChemicalSpeciesLabel
1 6 C # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
C 2 # Species label, number of l-shells
n=2 0 1 # n, l, Nzeta
4.192
1.000
n=2 1 1 P 1 # n, l, Nzeta, Polarization, NzetaPol
4.870
1.000
%endblock PAO.Basis
prinput: ----------------------------------------------------------------------
Dumping basis to NetCDF file C.ion.nc
coor: Atomic-coordinates input format = Cartesian coordinates
coor: (in Angstroms)
siesta: System type = slab
initatomlists: Number of atoms, orbitals, and projectors: 48 432 432
siesta: ******************** Simulation parameters ****************************
siesta:
siesta: The following are some of the parameters of the simulation.
siesta: A complete list of the parameters used, including default values,
siesta: can be found in file out.fdf
siesta:
redata: Spin configuration = none
redata: Number of spin components = 1
redata: Time-Reversal Symmetry = T
redata: Spin-spiral = F
redata: Long output = F
redata: Number of Atomic Species = 1
redata: Charge density info will appear in .RHO file
redata: Write Mulliken Pop. = Atomic and Orbital charges
redata: Matel table size (NRTAB) = 1024
redata: Mesh Cutoff = 250.0000 Ry
redata: Net charge of the system = 0.0000 |e|
redata: Min. number of SCF Iter = 3
redata: Max. number of SCF Iter = 200
redata: SCF convergence failure will abort job
redata: SCF mix quantity = Hamiltonian
redata: Mix DM or H after convergence = F
redata: Recompute H after scf cycle = F
redata: Mix DM in first SCF step = T
redata: Write Pulay info on disk = F
redata: New DM Mixing Weight = 0.0500
redata: New DM Occupancy tolerance = 0.000000000001
redata: No kicks to SCF
redata: DM Mixing Weight for Kicks = 0.5000
redata: Require Harris convergence for SCF = F
redata: Harris energy tolerance for SCF = 0.000100 eV
redata: Require DM convergence for SCF = T
redata: DM tolerance for SCF = 0.000100
redata: Require EDM convergence for SCF = F
redata: EDM tolerance for SCF = 0.001000 eV
redata: Require H convergence for SCF = T
redata: Hamiltonian tolerance for SCF = 0.001000 eV
redata: Require (free) Energy convergence for SCF = F
redata: (free) Energy tolerance for SCF = 0.000100 eV
redata: Using Saved Data (generic) = F
redata: Use continuation files for DM = T
redata: Neglect nonoverlap interactions = F
redata: Method of Calculation = Transiesta
redata: Fix the spin of the system = F
redata: Dynamics option = Single-point calculation
mix.SCF: Pulay mixing = Pulay
mix.SCF: Variant = stable
mix.SCF: History steps = 6
mix.SCF: Linear mixing weight = 0.050000
mix.SCF: Mixing weight = 0.050000
mix.SCF: SVD condition = 0.1000E-07
redata: Save all siesta data in one NC = F
redata: ***********************************************************************
%block SCF.Mixers
Pulay
%endblock SCF.Mixers
%block SCF.Mixer.Pulay
# Mixing method
method pulay
variant stable
# Mixing options
weight 0.0500
weight.linear 0.0500
history 6
%endblock SCF.Mixer.Pulay
DM_history_depth set to one: no extrapolation allowed by default for geometry relaxation
Size of DM history Fstack: 1
Total number of electrons: 192.000000
Total ionic charge: 192.000000
* ProcessorY, Blocksize: 2 24
* Orbital distribution balance (max,min): 72 48
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 3 input, could be: 0.00 0.50
Kpoints in: 4 . Kpoints trimmed: 4
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff (effective) = 6.000 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 2 0 0 0.000
siesta: k-grid: 0 1 0 0.000
siesta: k-grid: 0 0 2 0.000
diag: Algorithm = D&C
diag: Parallel over k = F
diag: Use parallel 2D distribution = T
diag: Parallel block-size = 24
diag: Parallel distribution = 2 x 4
diag: Used triangular part = Lower
diag: Absolute tolerance = 0.100E-15
diag: Orthogonalization factor = 0.100E-05
diag: Memory factor = 1.0000
superc: Internal auxiliary supercell: 3 x 1 x 3 = 9
superc: Number of atoms, orbitals, and projectors: 432 3888 3888
Kpoints in: 1 . Kpoints trimmed: 1
transiesta: k-grid: Number of Green function k-points = 1
transiesta: k-grid: Supercell and displacements
transiesta: k-grid: 1 0 0 0.000
transiesta: k-grid: 0 1 0 0.000
transiesta: k-grid: 0 0 1 0.000
ts: **************************************************************
ts: Voltage = 0.0000 Volts
ts: Save H and S matrices = T
ts: Electronic temperature = 299.997806 K
ts: Transport individually selected for electrodes
ts: Fixing Hartree potential at electrode-plane = el-1
ts: Fix Hartree potential fraction = 1.0000
ts: Hartree potential offset = 0.000000 eV
ts: Solution method = BTD
ts: BTD pivoting method = atom+GGPS
ts: BTD creation algorithm = speed
ts: SCF.TS DM tolerance = 0.100E-03
ts: SCF.TS Hamiltonian tolerance = 0.001000 eV
ts: Initialize DM by = diagon
ts: Initial DM for electrodes = this
ts: Will not correct charge fluctuations
ts: TS.SCF mixing options same as SCF
ts: >> Electrodes <<
ts: >> el-1
ts: Electrode cell pivoting: E1, E2, E3 = A1, A2, A3
ts: GF file = term4.TSGFel-1
ts: Reuse existing GF-file = T
ts: Electrode TSHS file = ../elec-x/elec-x.TSHS
ts: # atoms used in electrode = 4
ts: Electrode Bloch unity [E1 x E2 x E3] = 1 x 1 x 1
ts: Position in geometry = 1 -- 4
ts: Semi-infinite direction for electrode = negative wrt. E1
ts: Chemical shift = 0.000000 eV
ts: Electronic temperature = 299.997806 K
ts: Gamma-only electrode = T
ts: Bulk H, S in electrode region = T
ts: Cross-terms are updated
ts: Electrode self-energy imaginary Eta = 0.1000E-03 eV
ts: Electrode self-energy accuracy = 0.1000E-13 eV
ts: Electrode inter-layer distance (semi-inf) = 1.2700 Ang
ts: Hartree fix plane:
ts: plane origo = { 0.36500E+00, 0.60000E+01, 0.16240E+02} Ang
ts: plane normal vector = { 0.10000E+01, 0.00000E+00, 0.00000E+00}
ts: >> el-2
ts: Electrode cell pivoting: E1, E2, E3 = A1, A2, A3
ts: GF file = term4.TSGFel-2
ts: Reuse existing GF-file = T
ts: Electrode TSHS file = ../elec-x/elec-x.TSHS
ts: # atoms used in electrode = 4
ts: Electrode Bloch unity [E1 x E2 x E3] = 1 x 1 x 1
ts: Position in geometry = 45 -- 48
ts: Semi-infinite direction for electrode = positive wrt. E1
ts: Chemical shift = 0.000000 eV
ts: Electronic temperature = 299.997806 K
ts: Gamma-only electrode = T
ts: Bulk H, S in electrode region = T
ts: Cross-terms are updated
ts: Electrode self-energy imaginary Eta = 0.1000E-03 eV
ts: Electrode self-energy accuracy = 0.1000E-13 eV
ts: Electrode inter-layer distance (semi-inf) = 1.2700 Ang
ts: Hartree fix plane:
ts: plane origo = { 0.32115E+02, 0.60000E+01, 0.16240E+02} Ang
ts: plane normal vector = { 0.10000E+01, 0.00000E+00, 0.00000E+00}
ts: >> el-3
ts: Electrode cell pivoting: E1, E2, E3 = A3, A2, A1
ts: GF file = term4.TSGFel-3
ts: Reuse existing GF-file = T
ts: Electrode TSHS file = ../elec-z/elec-z.TSHS
ts: # atoms used in electrode = 4
ts: Electrode Bloch unity [E1 x E2 x E3] = 1 x 1 x 1
ts: Position in geometry = 13 -- 16
ts: Semi-infinite direction for electrode = negative wrt. E1
ts: Chemical shift = 0.000000 eV
ts: Electronic temperature = 299.997806 K
ts: Gamma-only electrode = T
ts: Bulk H, S in electrode region = T
ts: Cross-terms are updated
ts: Electrode self-energy imaginary Eta = 0.1000E-03 eV
ts: Electrode self-energy accuracy = 0.1000E-13 eV
ts: Electrode inter-layer distance (semi-inf) = 1.2700 Ang
ts: Hartree fix plane:
ts: plane origo = { 0.16240E+02, 0.60000E+01, 0.36500E+00} Ang
ts: plane normal vector = { 0.00000E+00, 0.00000E+00, 0.10000E+01}
ts: >> el-4
ts: Electrode cell pivoting: E1, E2, E3 = A3, A2, A1
ts: GF file = term4.TSGFel-4
ts: Reuse existing GF-file = T
ts: Electrode TSHS file = ../elec-z/elec-z.TSHS
ts: # atoms used in electrode = 4
ts: Electrode Bloch unity [E1 x E2 x E3] = 1 x 1 x 1
ts: Position in geometry = 33 -- 36
ts: Semi-infinite direction for electrode = positive wrt. E1
ts: Chemical shift = 0.000000 eV
ts: Electronic temperature = 299.997806 K
ts: Gamma-only electrode = T
ts: Bulk H, S in electrode region = T
ts: Cross-terms are updated
ts: Electrode self-energy imaginary Eta = 0.1000E-03 eV
ts: Electrode self-energy accuracy = 0.1000E-13 eV
ts: Electrode inter-layer distance (semi-inf) = 1.2700 Ang
ts: Hartree fix plane:
ts: plane origo = { 0.16240E+02, 0.60000E+01, 0.32115E+02} Ang
ts: plane normal vector = { 0.00000E+00, 0.00000E+00, 0.10000E+01}
ts: ----------------- Contour -----------------
ts: >> Residual contour <<
ts: Pole chemical potential = 0.0000 eV
ts: Chemical potential temperature = 299.9978 K
ts: Number of poles = 16
ts: Top energy point = 2.5989 eV
ts: >> Equilibrium contour <<
ts: Contour name = TS.Contour.C-high
ts: circle contour E_min = -40.0000 eV
ts: circle contour E_max = -0.2585 eV
ts: circle contour points = 34
ts: circle contour method = Gauss-Legendre
ts: Contour name = TS.Contour.T-high
ts: tail contour E_min = -0.2585 eV
ts: tail contour E_max = Infinity
ts: tail contour points = 12
ts: tail contour method = Gauss-Fermi (0kT)
ts: **************************************************************
************************ Begin: TS CHECKS AND WARNINGS ************************
Memory usage can be reduced by setting:
TS.BTD.Spectral propagation
Without loosing performance you can increase the equilibrium integration precision.
You can add 2 more energy points in the equilibrium contours, for FREE!
This is 2 more energy points per chemical potential.
*** TranSiesta semi-infinite directions are individual ***
*** It is heavily adviced to have any electrodes with no periodicity
in the transverse directions be located as far from any cell-boundaries
as possible. This has to do with the electrostatic potential correction. ***
************************ End: TS CHECKS AND WARNINGS **************************
>>> TranSiesta block information for FDF-file START <<<
%block TS.ChemPots
high
%endblock TS.ChemPots
%block TS.ChemPot.high
mu V
contour.eq
begin
C-high
T-high
end
%endblock TS.ChemPot.high
%block TS.Contour.C-high
part circle
from -40. eV + V to -10 kT + V
points 34
method g-legendre
%endblock TS.Contour.C-high
%block TS.Contour.T-high
part tail
from prev to + inf
points 12
method g-fermi
%endblock TS.Contour.T-high
>>> TranSiesta block information for FDF-file END <<<
transiesta: Regions of atoms:
## (4): Elec.el-1
[ 1 -- 4 ]
## (4): Elec.el-2
[ 45 -- 48 ]
## (4): Elec.el-3
[ 13 -- 16 ]
## (4): Elec.el-4
[ 33 -- 36 ]
-- (32): Device
[ 5 -- 12, 17 -- 32, 37 -- 44 ]
<sparsity:../elec-x/elec-x.TSHS
nrows_g=36 nrows=36 sparsity=2.2500 nnzs=2916, refcount: 3>
<sparsity:(TM [ 0,--,--] of: ../elec-x/elec-x.TSHS)
nrows_g=36 nrows=36 sparsity=1.0000 nnzs=1296, refcount: 3>
<sparsity:(TM [-1,--,--] of: ../elec-x/elec-x.TSHS)
nrows_g=36 nrows=36 sparsity=.6250 nnzs=810, refcount: 3>
el-1 principal cell is perfect!
Calculating all surface Green functions for: el-1
Fermi level shift in electrode (chemical potential) : 0.00000 eV
Atoms available / used atoms : 4 / 4
Orbitals available / used orbitals: 36 / 36
Total self-energy calculations: 62
Saving surface Green functions in: term4.TSGFel-1
Estimated file size: 1.266 MB
Lopez Sancho, Lopez Sancho & Rubio recursive surface self-energy calculation...
Lopez Sancho, Lopez Sancho & Rubio: Mean/std iterations: 4.8387 / 1.1804
Lopez Sancho, Lopez Sancho & Rubio: Min/Max iterations : 4 / 10
Done creating 'term4.TSGFel-1'.
<sparsity:../elec-x/elec-x.TSHS
nrows_g=36 nrows=36 sparsity=2.2500 nnzs=2916, refcount: 3>
<sparsity:(TM [ 0,--,--] of: ../elec-x/elec-x.TSHS)
nrows_g=36 nrows=36 sparsity=1.0000 nnzs=1296, refcount: 3>
<sparsity:(TM [ 1,--,--] of: ../elec-x/elec-x.TSHS)
nrows_g=36 nrows=36 sparsity=.6250 nnzs=810, refcount: 3>
el-2 principal cell is perfect!
Calculating all surface Green functions for: el-2
Fermi level shift in electrode (chemical potential) : 0.00000 eV
Atoms available / used atoms : 4 / 4
Orbitals available / used orbitals: 36 / 36
Total self-energy calculations: 62
Saving surface Green functions in: term4.TSGFel-2
Estimated file size: 1.266 MB
Lopez Sancho, Lopez Sancho & Rubio recursive surface self-energy calculation...
Lopez Sancho, Lopez Sancho & Rubio: Mean/std iterations: 4.8387 / 1.1804
Lopez Sancho, Lopez Sancho & Rubio: Min/Max iterations : 4 / 10
Done creating 'term4.TSGFel-2'.
<sparsity:../elec-z/elec-z.TSHS
nrows_g=36 nrows=36 sparsity=2.2500 nnzs=2916, refcount: 3>
<sparsity:(TM [ 0,--,--] of: ../elec-z/elec-z.TSHS)
nrows_g=36 nrows=36 sparsity=1.0000 nnzs=1296, refcount: 3>
<sparsity:(TM [-1,--,--] of: ../elec-z/elec-z.TSHS)
nrows_g=36 nrows=36 sparsity=.6250 nnzs=810, refcount: 3>
el-3 principal cell is perfect!
Calculating all surface Green functions for: el-3
Fermi level shift in electrode (chemical potential) : 0.00000 eV
Atoms available / used atoms : 4 / 4
Orbitals available / used orbitals: 36 / 36
Total self-energy calculations: 62
Saving surface Green functions in: term4.TSGFel-3
Estimated file size: 1.266 MB
Lopez Sancho, Lopez Sancho & Rubio recursive surface self-energy calculation...
Lopez Sancho, Lopez Sancho & Rubio: Mean/std iterations: 4.8387 / 1.1804
Lopez Sancho, Lopez Sancho & Rubio: Min/Max iterations : 4 / 10
Done creating 'term4.TSGFel-3'.
<sparsity:../elec-z/elec-z.TSHS
nrows_g=36 nrows=36 sparsity=2.2500 nnzs=2916, refcount: 3>
<sparsity:(TM [ 0,--,--] of: ../elec-z/elec-z.TSHS)
nrows_g=36 nrows=36 sparsity=1.0000 nnzs=1296, refcount: 3>
<sparsity:(TM [ 1,--,--] of: ../elec-z/elec-z.TSHS)
nrows_g=36 nrows=36 sparsity=.6250 nnzs=810, refcount: 3>
el-4 principal cell is perfect!
Calculating all surface Green functions for: el-4
Fermi level shift in electrode (chemical potential) : 0.00000 eV
Atoms available / used atoms : 4 / 4
Orbitals available / used orbitals: 36 / 36
Total self-energy calculations: 62
Saving surface Green functions in: term4.TSGFel-4
Estimated file size: 1.266 MB
Lopez Sancho, Lopez Sancho & Rubio recursive surface self-energy calculation...
Lopez Sancho, Lopez Sancho & Rubio: Mean/std iterations: 4.8387 / 1.1804
Lopez Sancho, Lopez Sancho & Rubio: Min/Max iterations : 4 / 10
Done creating 'term4.TSGFel-4'.
====================================
Single-point calculation
====================================
superc: Internal auxiliary supercell: 3 x 1 x 3 = 9
superc: Number of atoms, orbitals, and projectors: 432 3888 3888
outcell: Unit cell vectors (Ang):
31.750000 0.000000 0.000000
0.000000 12.000000 0.000000
0.000000 0.000000 31.750000
outcell: Cell vector modules (Ang) : 31.750000 12.000000 31.750000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 12096.7500
<dSpData1D:S at geom step 0
<sparsity:sparsity for geom step 0
nrows_g=432 nrows=72 sparsity=.0381 nnzs=7110, refcount: 7>
<dData1D:(new from dSpData1D) n=7110, refcount: 1>
refcount: 1>
new_DM -- step: 1
Initializing Density Matrix...
Attempting to read DM, EDM from TSDE file... Failed...
Attempting to read DM from file... Failed...
DM filled with atomic data:
<dSpData2D:DM initialized from atoms
<sparsity:sparsity for geom step 0
nrows_g=432 nrows=72 sparsity=.0381 nnzs=7110, refcount: 8>
<dData2D:DM n=7110 m=1, refcount: 1>
refcount: 1>
transiesta: Initialization run using siesta
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 25 72
New grid distribution: 1
1 1: 160 1: 30 1: 40
2 1: 160 1: 30 41: 80
3 1: 160 1: 30 81: 120
4 1: 160 1: 30 121: 160
5 1: 160 31: 60 1: 40
6 1: 160 31: 60 41: 80
7 1: 160 31: 60 81: 120
8 1: 160 31: 60 121: 160
InitMesh: MESH = 320 x 120 x 320 = 12288000
InitMesh: (bp) = 160 x 60 x 160 = 1536000
InitMesh: Mesh cutoff (required, used) = 250.000 276.377 Ry
ExtMesh (bp) on 0 = 212 x 82 x 92 = 1599328
New grid distribution: 2
1 1: 82 1: 60 1: 73
2 83: 160 1: 60 74: 82
3 1: 82 1: 60 83: 91
4 1: 82 1: 60 92: 160
5 83: 160 1: 60 1: 73
6 1: 82 1: 60 74: 82
7 83: 160 1: 60 83: 91
8 83: 160 1: 60 92: 160
New grid distribution: 3
1 1: 82 1: 60 1: 71
2 83: 160 1: 60 71: 82
3 1: 82 1: 60 83: 93
4 83: 160 1: 60 94: 160
5 83: 160 1: 60 1: 70
6 1: 82 1: 60 72: 82
7 83: 160 1: 60 83: 93
8 1: 82 1: 60 94: 160
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 134 x 112 x 125 = 1876000
PhiOnMesh: Number of (b)points on node 0 = 359160
PhiOnMesh: nlist on node 0 = 550816
ts: Using electrode: el-1 for Hartree correction
ts: Number of points used: 38400
ts-Vha: -0.19226E-06 eV
stepf: Fermi-Dirac step function
ts-Vha: 0.19025E+00 eV
siesta: Program's energy decomposition (eV):
siesta: Ebs = -2987.766836
siesta: Eions = 11965.679247
siesta: Ena = 2421.854013
siesta: Ekin = 4806.945739
siesta: Enl = -615.050519
siesta: Eso = 0.000000
siesta: Eldau = 0.000000
siesta: DEna = 145.647231
siesta: DUscf = 12.726906
siesta: DUext = 0.000000
siesta: Enegf = 0.000000
siesta: Exc = -2133.931801
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -7354.229573
siesta: Etot = -7327.487678
siesta: FreeEng = -7327.504294
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -7354.229573 -7327.487678 -7327.504294 1.548770 -5.827535 5.944542
timer: Routine,Calls,Time,% = IterSCF 1 5.337 64.45
ts-Vha: 0.64885E-01 eV
scf: 2 -7329.221772 -7328.493904 -7328.511218 0.034214 -5.903272 3.553944
ts-Vha: -0.24241E-01 eV
scf: 3 -7329.276793 -7329.027683 -7329.045678 0.043623 -6.022809 1.136323
ts-Vha: 0.23357E-01 eV
scf: 4 -7329.248786 -7329.206197 -7329.224574 0.033235 -6.195930 0.809021
ts-Vha: 0.40306E-02 eV
scf: 5 -7329.133382 -7329.215051 -7329.233622 0.021076 -6.592441 0.595955
ts-Vha: 0.27824E-01 eV
scf: 6 -7329.247359 -7329.246304 -7329.264711 0.011387 -6.776853 0.336371
ts-Vha: 0.17886E-01 eV
scf: 7 -7329.181569 -7329.246472 -7329.264521 0.024284 -6.818244 0.471820
ts-Vha: 0.21913E-01 eV
scf: 8 -7329.277341 -7329.273367 -7329.291414 0.010583 -6.815519 0.039055
ts-Vha: 0.22075E-01 eV
scf: 9 -7329.273696 -7329.273551 -7329.291572 0.000523 -6.816088 0.029016
ts-Vha: 0.22977E-01 eV
scf: 10 -7329.274294 -7329.273991 -7329.291935 0.000643 -6.819740 0.013194
ts-Vha: 0.22760E-01 eV
scf: 11 -7329.274091 -7329.274043 -7329.291973 0.000134 -6.819933 0.010341
ts-Vha: 0.22420E-01 eV
scf: 12 -7329.274167 -7329.274108 -7329.292020 0.000171 -6.817846 0.004679
ts-Vha: 0.22440E-01 eV
scf: 13 -7329.274144 -7329.274127 -7329.292035 0.000112 -6.817473 0.004163
ts-Vha: 0.22498E-01 eV
scf: 14 -7329.274163 -7329.274150 -7329.292055 0.000279 -6.818107 0.002876
ts-Vha: 0.22490E-01 eV
scf: 15 -7329.274159 -7329.274155 -7329.292058 0.000048 -6.818788 0.002289
ts-Vha: 0.22522E-01 eV
scf: 16 -7329.274161 -7329.274158 -7329.292059 0.000031 -6.819294 0.001727
ts-Vha: 0.22534E-01 eV
scf: 17 -7329.274159 -7329.274158 -7329.292060 0.000043 -6.819456 0.000819
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000427938
max |H_out - H_in| (eV) : 0.0008186236
SCF cycle converged after 17 iterations
***************************
* WELCOME TO TRANSIESTA *
***************************
ts-Vha: 0.22534E-01 eV
transiesta: created H and S sparsity pattern:
<sparsity:(M of: G ((UC of: T T T T T T T sparsity for geom step 0)))
nrows_g=432 nrows=432 sparsity=.1763 nnzs=32904, refcount: 1>
transiesta: update sparsity pattern same as H and S.
transiesta: Determining an optimal tri-matrix using: atom+GGPS
transiesta: Established a near-optimal partition for the tri-diagonal matrix.
BTD partitions (7):
[ 18, [36] * 2, 63, [108] * 2, 63 ]
transiesta: Matrix elements in % of full matrix: 49.91319 %
transiesta: mem of electrodes (static): 0.08MB
transiesta: mem of global update arrays (static): 1.00MB
transiesta: mem of tri-diagonal matrices: 2.84MB
transiesta: Total memory usage: 3.93MB
transiesta: Charge distribution, target = 192.00000
Total charge [Q] : 192.00000
Device [D] : 125.21334
el-1 [E1] : 14.60745
el-1 / device [C1] : 1.39282
el-2 [E2] : 14.60731
el-2 / device [C2] : 1.39287
el-3 [E3] : 14.60745
el-3 / device [C3] : 1.39282
el-4 [E4] : 14.60731
el-4 / device [C4] : 1.39287
Other [O] : 2.78575
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
ts-q: 125.488 14.607 1.395 14.607 1.395 14.607 1.395 14.607 1.395 2.820E-1
ts-Vha: -0.97217E-01 eV
siesta: Program's energy decomposition (eV):
siesta: Ebs = -2820.793687
siesta: Eions = 11965.679247
siesta: Ena = 2421.854013
siesta: Ekin = 4825.404412
siesta: Enl = -618.736775
siesta: Eso = 0.000000
siesta: Eldau = 0.000000
siesta: DEna = 134.495310
siesta: DUscf = 9.970945
siesta: DUext = 0.000000
siesta: Enegf = 0.000000
siesta: Exc = -2138.771920
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -7333.562882
siesta: Etot = -7331.463262
siesta: FreeEng = -7331.463262
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
ts-scf: 1 -7333.562882 -7331.463262 -7331.463262 0.016888 -6.819456 0.736819
timer: Routine,Calls,Time,% = TS 1 0.280 0.49
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
ts-q: 125.293 14.607 1.393 14.607 1.393 14.607 1.393 14.607 1.393 8.112E-2
ts-Vha: -0.57675E-02 eV
ts-scf: 2 -7328.287682 -7329.890955 -7329.890955 0.005281 -6.819456 0.157990
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
ts-q: 125.245 14.607 1.393 14.607 1.393 14.607 1.393 14.607 1.393 3.117E-2
ts-Vha: 0.13486E-01 eV
ts-scf: 3 -7329.002378 -7329.447872 -7329.447872 0.001755 -6.819456 0.055916
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
ts-q: 125.235 14.607 1.392 14.607 1.392 14.607 1.392 14.607 1.392 1.907E-2
ts-Vha: 0.15346E-01 eV
ts-scf: 4 -7329.168600 -7329.308530 -7329.308530 0.001074 -6.819456 0.017351
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
ts-q: 125.233 14.607 1.393 14.607 1.393 14.607 1.393 14.607 1.393 1.882E-2
ts-Vha: 0.15514E-01 eV
ts-scf: 5 -7329.333371 -7329.321104 -7329.321104 0.001599 -6.819456 0.007323
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
ts-q: 125.238 14.607 1.393 14.607 1.393 14.607 1.393 14.607 1.393 2.383E-2
ts-Vha: 0.13475E-01 eV
ts-scf: 6 -7329.440233 -7329.380650 -7329.380650 0.000314 -6.819456 0.014822
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
ts-q: 125.220 14.607 1.393 14.607 1.393 14.607 1.393 14.607 1.393 5.674E-3
ts-Vha: 0.21336E-01 eV
ts-scf: 7 -7329.068619 -7329.224975 -7329.224975 0.000905 -6.819456 0.041672
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
ts-q: 125.234 14.607 1.393 14.607 1.393 14.607 1.393 14.607 1.393 1.965E-2
ts-Vha: 0.15215E-01 eV
ts-scf: 8 -7329.466585 -7329.345759 -7329.345759 0.000592 -6.819456 0.001431
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
ts-q: 125.234 14.607 1.393 14.607 1.393 14.607 1.393 14.607 1.393 1.956E-2
ts-Vha: 0.15248E-01 eV
ts-scf: 9 -7329.343628 -7329.344694 -7329.344694 0.000014 -6.819456 0.001153
ts-q: D E1 C1 E2 C2 E3 C3 E4 C4 dQ
ts-q: 125.234 14.607 1.393 14.607 1.393 14.607 1.393 14.607 1.393 1.951E-2
ts-Vha: 0.15264E-01 eV
ts-scf: 10 -7329.341834 -7329.343265 -7329.343265 0.000040 -6.819456 0.000624
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000396917
max |H_out - H_in| (eV) : 0.0006243249
SCF cycle converged after 10 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 25 72
ts-Vha: 0.15264E-01 eV
siesta: E_KS(eV) = -7329.3433
siesta: E_KS - E_eggbox = -7329.3433
siesta: Atomic forces (eV/Ang):
1 -0.056075 0.000000 0.000691
2 0.059768 0.000000 0.000525
3 -0.069571 -0.000000 0.000689
4 0.054501 -0.000000 0.000548
5 -0.016527 -0.000000 0.000723
6 0.005984 -0.000000 0.000694
7 0.000760 0.000000 0.000532
8 0.004161 -0.000000 0.000675
9 -0.009597 0.000000 0.000553
10 -0.067664 -0.000000 0.000708
11 -0.899465 -0.000000 0.002649
12 8.870077 -0.000000 -0.007782
13 0.000691 0.000000 -0.056075
14 0.000525 0.000000 0.059768
15 0.000689 0.000000 -0.069570
16 0.000548 -0.000000 0.054499
17 0.000723 0.000000 -0.016526
18 0.000694 -0.000000 0.005983
19 0.000532 -0.000000 0.000760
20 0.000675 -0.000000 0.004161
21 0.000553 0.000000 -0.009597
22 0.000708 0.000000 -0.067664
23 0.002649 -0.000000 -0.899465
24 -0.007782 0.000000 8.870077
25 0.015351 -0.000000 -8.897188
26 0.001212 -0.000000 0.899127
27 0.000777 0.000000 0.071090
28 0.000502 -0.000000 0.005654
29 0.000692 -0.000000 0.006873
30 0.000560 -0.000000 -0.005346
31 0.000707 0.000000 -0.005067
32 0.000685 -0.000000 0.017280
33 0.000519 0.000000 -0.058888
34 0.000705 -0.000000 0.080833
35 0.000552 0.000000 -0.064042
36 0.000699 -0.000000 0.057142
37 -8.897188 0.000000 0.015351
38 0.899127 -0.000000 0.001212
39 0.071090 0.000000 0.000777
40 0.005655 -0.000000 0.000502
41 0.006873 0.000000 0.000692
42 -0.005345 -0.000000 0.000560
43 -0.005067 -0.000000 0.000707
44 0.017281 -0.000000 0.000685
45 -0.058891 0.000000 0.000519
46 0.080834 -0.000000 0.000705
47 -0.064042 0.000000 0.000552
48 0.057142 -0.000000 0.000699
----------------------------------------
Tot 0.007985 0.000000 0.007985
----------------------------------------
Max 8.897188
Res 1.488373 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 8.897188 constrained
Stress-tensor-Voigt (kbar): -9.58 0.00 -9.58 -0.00 -0.00 -0.01
(Free)E + p*V (eV/cell) -7281.1195
Target enthalpy (eV/cell) -7329.3433
mulliken: Atomic and Orbital Populations:
Species: C
Atom Qatom Qorb
2s 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz
2Pdx2-y2
1 4.000 0.899 0.987 0.978 1.085 0.018 0.000 0.004 0.017
0.012
2 4.000 0.900 0.987 0.978 1.085 0.018 0.000 0.004 0.017
0.012
3 4.000 0.899 0.987 0.978 1.085 0.018 -0.000 0.004 0.017
0.012
4 4.000 0.901 0.990 0.973 1.085 0.018 0.000 0.004 0.018
0.012
5 4.003 0.898 0.983 0.987 1.084 0.018 -0.000 0.004 0.017
0.012
6 4.000 0.901 0.982 0.978 1.086 0.018 -0.000 0.004 0.019
0.012
7 4.002 0.897 0.984 0.988 1.083 0.018 -0.000 0.004 0.016
0.012
8 3.999 0.902 0.982 0.976 1.087 0.018 -0.000 0.004 0.019
0.012
9 4.003 0.896 0.985 0.990 1.082 0.018 -0.000 0.004 0.015
0.012
10 3.998 0.908 0.978 0.971 1.089 0.017 -0.000 0.004 0.021
0.011
11 3.981 0.886 0.981 0.985 1.074 0.025 0.000 0.007 0.011
0.014
12 4.019 1.096 0.942 0.866 1.032 0.016 0.004 0.008 0.045
0.010
13 4.000 0.899 0.987 1.085 0.978 0.000 0.018 0.016 0.017
0.000
14 4.000 0.900 0.987 1.085 0.978 0.000 0.018 0.016 0.017
0.000
15 4.000 0.899 0.987 1.085 0.978 -0.000 0.018 0.016 0.017
0.000
16 4.000 0.901 0.990 1.085 0.973 0.000 0.018 0.016 0.018
0.000
17 4.003 0.898 0.983 1.084 0.987 -0.000 0.018 0.016 0.017
-0.000
18 4.000 0.901 0.982 1.086 0.978 -0.000 0.018 0.016 0.019
-0.000
19 4.002 0.897 0.984 1.083 0.988 -0.000 0.018 0.016 0.016
-0.000
20 3.999 0.902 0.982 1.087 0.976 -0.000 0.018 0.016 0.019
-0.000
21 4.003 0.896 0.985 1.082 0.990 -0.000 0.018 0.016 0.015
-0.000
22 3.998 0.908 0.978 1.089 0.971 -0.000 0.017 0.015 0.021
-0.000
23 3.981 0.886 0.981 1.074 0.985 0.000 0.025 0.021 0.011
0.000
24 4.019 1.096 0.942 1.032 0.866 0.004 0.016 0.017 0.045
0.001
25 4.019 1.096 0.942 1.032 0.866 0.004 0.016 0.017 0.045
0.001
26 3.981 0.886 0.981 1.074 0.985 0.000 0.025 0.021 0.011
0.000
27 3.998 0.908 0.978 1.089 0.971 -0.000 0.017 0.015 0.021
-0.000
28 4.003 0.896 0.985 1.082 0.990 -0.000 0.018 0.016 0.015
-0.000
29 3.999 0.902 0.982 1.087 0.976 -0.000 0.018 0.016 0.019
-0.000
30 4.002 0.897 0.984 1.083 0.988 -0.000 0.018 0.016 0.016
-0.000
31 3.999 0.901 0.982 1.086 0.978 -0.000 0.018 0.016 0.019
-0.000
32 4.003 0.898 0.983 1.084 0.987 -0.000 0.018 0.016 0.017
-0.000
33 4.000 0.900 0.990 1.085 0.973 0.000 0.018 0.016 0.018
0.000
34 4.000 0.899 0.987 1.085 0.978 -0.000 0.018 0.016 0.017
0.000
35 4.000 0.900 0.987 1.085 0.978 0.000 0.018 0.016 0.017
0.000
36 4.000 0.899 0.987 1.085 0.978 0.000 0.018 0.016 0.017
0.000
37 4.019 1.096 0.942 0.866 1.032 0.016 0.004 0.008 0.045
0.010
38 3.981 0.886 0.981 0.985 1.074 0.025 0.000 0.007 0.011
0.014
39 3.998 0.908 0.978 0.971 1.089 0.017 -0.000 0.004 0.021
0.011
40 4.003 0.896 0.985 0.990 1.082 0.018 -0.000 0.004 0.015
0.012
41 3.999 0.902 0.982 0.976 1.087 0.018 -0.000 0.004 0.019
0.012
42 4.002 0.897 0.984 0.988 1.083 0.018 -0.000 0.004 0.016
0.012
43 3.999 0.901 0.982 0.978 1.086 0.018 -0.000 0.004 0.019
0.012
44 4.003 0.898 0.983 0.987 1.084 0.018 -0.000 0.004 0.017
0.012
45 4.000 0.900 0.990 0.973 1.085 0.018 0.000 0.004 0.018
0.012
46 4.000 0.899 0.987 0.978 1.085 0.018 -0.000 0.004 0.017
0.012
47 4.000 0.900 0.987 0.978 1.085 0.018 0.000 0.004 0.017
0.012
48 4.000 0.899 0.987 0.978 1.085 0.018 0.000 0.004 0.017
0.012
mulliken: Qtot = 192.020
siesta: Program's energy decomposition (eV):
siesta: Ebs = -2894.290488
siesta: Eions = 11965.679247
siesta: Ena = 2421.854013
siesta: Ekin = 4816.664371
siesta: Enl = -616.947987
siesta: Eso = 0.000000
siesta: Eldau = 0.000000
siesta: DEna = 139.705294
siesta: DUscf = 10.203799
siesta: DUext = 0.000000
siesta: Enegf = 0.000000
siesta: Exc = -2135.143508
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -7329.341834
siesta: Etot = -7329.343265
siesta: FreeEng = -7329.343265
siesta: Final energy (eV):
siesta: Band Struct. = -2894.290488
siesta: Kinetic = 4816.664371
siesta: Hartree = 19001.242259
siesta: Eldau = 0.000000
siesta: Eso = 0.000000
siesta: Ext. field = 0.000000
siesta: Enegf = 0.000000
siesta: Exch.-corr. = -2135.143508
siesta: Ion-electron = -42922.690365
siesta: Ion-ion = 13910.583978
siesta: Ekinion = 0.000000
siesta: Total = -7329.343265
siesta: Fermi = -6.819456
siesta: Atomic forces (eV/Ang):
siesta: 1 -0.056075 0.000000 0.000691
siesta: 2 0.059768 0.000000 0.000525
siesta: 3 -0.069571 -0.000000 0.000689
siesta: 4 0.054501 -0.000000 0.000548
siesta: 5 -0.016527 -0.000000 0.000723
siesta: 6 0.005984 -0.000000 0.000694
siesta: 7 0.000760 0.000000 0.000532
siesta: 8 0.004161 -0.000000 0.000675
siesta: 9 -0.009597 0.000000 0.000553
siesta: 10 -0.067664 -0.000000 0.000708
siesta: 11 -0.899465 -0.000000 0.002649
siesta: 12 8.870077 -0.000000 -0.007782
siesta: 13 0.000691 0.000000 -0.056075
siesta: 14 0.000525 0.000000 0.059768
siesta: 15 0.000689 0.000000 -0.069570
siesta: 16 0.000548 -0.000000 0.054499
siesta: 17 0.000723 0.000000 -0.016526
siesta: 18 0.000694 -0.000000 0.005983
siesta: 19 0.000532 -0.000000 0.000760
siesta: 20 0.000675 -0.000000 0.004161
siesta: 21 0.000553 0.000000 -0.009597
siesta: 22 0.000708 0.000000 -0.067664
siesta: 23 0.002649 -0.000000 -0.899465
siesta: 24 -0.007782 0.000000 8.870077
siesta: 25 0.015351 -0.000000 -8.897188
siesta: 26 0.001212 -0.000000 0.899127
siesta: 27 0.000777 0.000000 0.071090
siesta: 28 0.000502 -0.000000 0.005654
siesta: 29 0.000692 -0.000000 0.006873
siesta: 30 0.000560 -0.000000 -0.005346
siesta: 31 0.000707 0.000000 -0.005067
siesta: 32 0.000685 -0.000000 0.017280
siesta: 33 0.000519 0.000000 -0.058888
siesta: 34 0.000705 -0.000000 0.080833
siesta: 35 0.000552 0.000000 -0.064042
siesta: 36 0.000699 -0.000000 0.057142
siesta: 37 -8.897188 0.000000 0.015351
siesta: 38 0.899127 -0.000000 0.001212
siesta: 39 0.071090 0.000000 0.000777
siesta: 40 0.005655 -0.000000 0.000502
siesta: 41 0.006873 0.000000 0.000692
siesta: 42 -0.005345 -0.000000 0.000560
siesta: 43 -0.005067 -0.000000 0.000707
siesta: 44 0.017281 -0.000000 0.000685
siesta: 45 -0.058891 0.000000 0.000519
siesta: 46 0.080834 -0.000000 0.000705
siesta: 47 -0.064042 0.000000 0.000552
siesta: 48 0.057142 -0.000000 0.000699
siesta: ----------------------------------------
siesta: Tot 0.007985 0.000000 0.007985
siesta: Stress tensor (static) (eV/Ang**3):
siesta: -0.005981 0.000000 -0.000004
siesta: -0.000000 0.000002 0.000000
siesta: -0.000004 -0.000000 -0.005981
siesta: Cell volume = 12096.750000 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: 0.00004342 0.00005336 Ry/Bohr**3
siesta: 0.00398651 0.00489937 eV/Ang**3
siesta: 6.38715925 7.84974664 kBar
(Free)E+ p_basis*V_orbitals = -7318.010803
(Free)Eharris+ p_basis*V_orbitals = -7318.009373
siesta: Electric dipole (a.u.) = 0.000000 0.000000 0.000000
siesta: Electric dipole (Debye) = 0.000000 0.000000 0.000000
>> End of run: 5-NOV-2018 14:30:38
Job completed
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