Salida

Siesta Version : 4.1.
5
Architecture : unknown
Compiler version: GNU Fortran (GCC) 11.1.1 20210531 (Red Hat 11.1.1-3)
Compiler flags : mpif90 -O2 -fPIC -ftree-vectorize -fallow-argument-mismatch
PP flags : -DMPI -DSIESTA__DIAG_2STAGE
Libraries : libsiestaLAPACK.a libsiestaBLAS.a -lscalapack -llapack -lblas -
lnetcdf
PARALLEL version
* Running in serial mode with MPI

>> Start of run: 26-OCT-2021 10:37:42
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input

reinit: Dumped input in INPUT_TMP.90159
************************** Dump of input data file ****************************
# ------------------------------------777-----------------------------------------
SystemName N2 # Descriptive name of the system
SystemLabel n2 # Short name for naming files
# Output options
WriteCoorStep .true.
WriteCoorXmol .true.
WriteCoorCerius .true.
WriteMullikenPop 1
WriteEigenvalues .true.
# Species and atoms
NumberOfSpecies 1
NumberOfAtoms 2
%block ChemicalSpeciesLabel
1 7 N
%endblock ChemicalSpeciesLabel
# Basis
PAO.EnergyShift 0.01 Ry
PAO.BasisSize DZP
PAO.BasisType split
#LatticeConstant 50.00 Ang
XC.functional VDW # Exchange-correlation functional
XC.authors VV # Exchange-correlation version
MeshCutoff 500. Ry # Mesh cutoff. real space mesh
# SCF options
MaxSCFIterations 5000 # Maximum number of SCF iter
DM.MixingWeight 0.01 # New DM amount for next SCF cycle
DM.Tolerance 1.d-3 # Tolerance in maximum difference
# between input and output DM
DM.NumberPulay 3
#UseSaveDM true
SolutionMethod diagon # OrderN or Diagon
ElectronicTemperature 15 meV # Temp. for Fermi smearing
# MD options
MD.TypeOfRun cg # Type of dynamics:
MD.NumCGsteps 5000 # Number of CG steps for
UseSaveCG true
UseSaveXV true
WriteForces .true.
WriteMDXmol .true.
# coordinate optimization
MD.MaxCGDispl 0.05 Ang # Maximum atomic displacement
# in one CG step (Bohr)
MD.MaxForceTol 0.005 eV/Ang # Tolerance in the maximum
# atomic force (Ry/Bohr)
AtomicCoordinatesFormat NotScaledCartesianAng # Format for coordinates
# - NotScaledCartesianBohr
# - NotScaledCartesianAng
# - ScaledCartesian
# - ScaledByLatticeVectors
%block AtomicCoordinatesAndAtomicSpecies
-0.83531000 2.44620000 -0.73179000 1 N 1
-2.45640000 0.71569000 0.82260000 1 N 2
%endblock AtomicCoordinatesAndAtomicSpecies
************************** End of input data file *****************************
reinit: -----------------------------------------------------------------------
reinit: System Name: N2
reinit: -----------------------------------------------------------------------
reinit: System Label: n2
reinit: -----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Atomic number: 7 Label: N
Ground state valence configuration: 2s02 2p03

Reading pseudopotential information in formatted form from N.psf
Valence configuration for pseudopotential generation:

2s( 2.00) rc: 1.48
2p( 3.00) rc: 1.48
3d( 0.00) rc: 1.48
4f( 0.00) rc: 1.48
For N, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
<basis_specs>
===============================================================================
N Z= 7 Mass= 14.010 Charge= 0.17977+309
Lmxo=1 Lmxkb= 3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=2
i=1 nzeta=2 polorb=0 (2s)
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=2
i=1 nzeta=2 polorb=1 (2p)
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 0.0000 0.0000
lambdas: 1.0000 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
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
atom: Called for N (Z = 7)
read_vps: Pseudopotential generation method:

read_vps: ATM4.2.7 Troullier-Martins
Valence charge for ps generation: 5.00000
xc_check: Exchange-correlation functional:

xc_check: VDW Vydrov-vanVoorhis
xc_check: WARNING: Pseudopotential generated with VDW DRSLL functional
V l=0 = -2*Zval/r beyond r= 1.6346
All V_l potentials equal beyond r= 1.4606
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.6346
VLOCAL1: 99.0% of the norm of Vloc inside 20.347 Ry

VLOCAL1: 99.9% of the norm of Vloc inside 46.372 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.76189
atom: Maximum radius for r*vlocal+2*Zval: 1.53550
GHOST: No ghost state for L = 0
KBgen: Kleinman-Bylander projectors:

l= 0 rc= 2.125322 el= -1.361521 Ekb= 4.824679 kbcos= 0.343765
l= 1 rc= 2.072839 el= -0.518204 Ekb= -5.419928 kbcos= -0.428394
l= 2 rc= 2.833365 el= 0.002346 Ekb= -1.243943 kbcos= -0.007626
l= 3 rc= 3.291957 el= 0.003449 Ekb= -0.472320 kbcos= -0.001038
KBgen: Total number of Kleinman-Bylander projectors: 16

atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:

atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 2s
SPLIT: PAO cut-off radius determined from an

SPLIT: energy shift= 0.010000 Ry
izeta = 1
lambda = 1.000000
rc = 3.970931
energy = -1.352038
kinetic = 1.184277
potential(screened) = -2.536315
potential(ionic) = -8.100401
izeta = 2
rmatch = 2.905100
splitnorm = 0.150000
energy = -1.166092
kinetic = 1.794392
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 2p
SPLIT: PAO cut-off radius determined from an

SPLIT: energy shift= 0.010000 Ry
izeta = 1
lambda = 1.000000
rc = 4.850185
energy = -0.509080
kinetic = 3.446172
izeta = 2
rmatch = 3.054066
splitnorm = 0.150000
energy = -0.311626
kinetic = 5.140177
POLgen: Perturbative polarization orbital with L= 2
POLgen: Polarization orbital for state 2p
izeta = 1
rc = 4.850185
energy = 1.623651
kinetic = 3.295204
atom: Total number of Sankey-type orbitals: 13
atm_pop: Valence configuration (for local Pseudopot. screening):

2s( 2.00)
2p( 3.00)
Vna: chval, zval: 5.00000 5.00000
Vna: Cut-off radius for the neutral-atom potential: 4.850185
atom: _________________________________________________________________________
prinput: Basis input ----------------------------------------------------------
PAO.BasisType split
%block ChemicalSpeciesLabel
1 7 N # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set

N 2 # Species label, number of l-shells
n=2 0 2 # n, l, Nzeta
3.971 2.905
1.000 1.000
n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
4.850 3.054
1.000 1.000
%endblock PAO.Basis
prinput: ----------------------------------------------------------------------
coor: Atomic-coordinates input format = Cartesian coordinates

coor: (in Angstroms)
siesta: Atomic coordinates (Bohr) and species

siesta: -1.57851 4.62265 -1.38288 1 1
siesta: -4.64193 1.35246 1.55449 1 2
siesta: Automatic unit cell vectors (Ang):

siesta: 7.429733 0.000000 0.000000
siesta: 0.000000 7.550095 0.000000
siesta: 0.000000 0.000000 7.356363
siesta: System type = molecule
initatomlists: Number of atoms, orbitals, and projectors: 2 26 32
coxmol: Writing XMOL coordinates into file n2.xyz
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 = 500.0000 Ry
redata: Net charge of the system = 0.0000 |e|
redata: Min. number of SCF Iter = 0
redata: Max. number of SCF Iter = 5000
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 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 = 0.001000
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 = F
redata: Neglect nonoverlap interactions = F
redata: Method of Calculation = Diagonalization
redata: Electronic Temperature = 174.0666 K
redata: Fix the spin of the system = F
redata: Dynamics option = CG coord. optimization
redata: Variable cell = F
redata: Use continuation files for CG = F
redata: Max atomic displ per move = 0.0500 Ang
redata: Maximum number of optimization moves = 5000
redata: Force tolerance = 0.0050 eV/Ang
mix.SCF: Pulay mixing = Pulay
mix.SCF: Variant = stable
mix.SCF: History steps = 3
mix.SCF: Linear mixing weight = 0.010000
mix.SCF: Mixing weight = 0.010000
mix.SCF: SVD condition = 0.1000E-07
redata: ***********************************************************************
%block SCF.Mixers
Pulay
%endblock SCF.Mixers
%block SCF.Mixer.Pulay
# Mixing method
method pulay
variant stable
# Mixing options
weight 0.0100
weight.linear 0.0100
history 3
%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: 10.000000
Total ionic charge: 10.000000
* ProcessorY, Blocksize: 1 24
* Orbital distribution balance (max,min): 26 26

Kpoints in: 1 . Kpoints trimmed: 1
siesta: k-grid: Number of k-points = 1

siesta: k-grid: Cutoff (effective) = 3.678 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.000
diag: Algorithm = D&C

diag: Parallel over k = F
diag: Use parallel 2D distribution = F
diag: Parallel block-size = 24
diag: Parallel distribution = 1 x 1
diag: Used triangular part = Lower
diag: Absolute tolerance = 0.100E-15
diag: Orthogonalization factor = 0.100E-05
diag: Memory factor = 1.0000
ts: **************************************************************
ts: Save H and S matrices = F
ts: Save DM and EDM matrices = F
ts: Only save the overlap matrix S = F
ts: **************************************************************
************************ Begin: TS CHECKS AND WARNINGS ************************

************************ End: TS CHECKS AND WARNINGS **************************
====================================
Begin CG opt. move = 0
====================================
outcoor: Atomic coordinates (Ang):

-0.83531000 2.44620000 -0.73179000 1 1 N
-2.45640000 0.71569000 0.82260000 1 2 N
outcell: Unit cell vectors (Ang):

7.429733 0.000000 0.000000
0.000000 7.550095 0.000000
0.000000 0.000000 7.356363
outcell: Cell vector modules (Ang) : 7.429733 7.550095 7.356363

outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 412.6566
<dSpData1D:S at geom step 0
<sparsity:sparsity for geom step 0
nrows_g=26 nrows=26 sparsity=1.0000 nnzs=676, refcount: 7>
<dData1D:(new from dSpData1D) n=676, refcount: 1>
refcount: 1>
new_DM -- step: 1
Initializing Density Matrix...
DM filled with atomic data:
<dSpData2D:DM initialized from atoms
<dData2D:DM n=676 m=1, refcount: 1>
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2
26
New grid distribution: 1
1 1: 50 1: 54 1: 50
InitMesh: MESH = 100 x 108 x 100 = 1080000

InitMesh: (bp) = 50 x 54 x 50 = 135000
InitMesh: Mesh cutoff (required, used) = 500.000 500.674 Ry
ExtMesh (bp) on 0 = 122 x 130 x 122 = 1934920
PhiOnMesh: Number of (b)points on node 0 = 135000
PhiOnMesh: nlist on node 0 = 471654
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):

siesta: Ebs = -117.093228
siesta: Eions = 832.688440
siesta: Ena = 140.658453
siesta: Ekin = 324.620134
siesta: Enl = -46.906792
siesta: Eso = 0.000000
siesta: Edftu = 0.000000
siesta: DEna = 9.855769
siesta: DUscf = 0.301818
siesta: DUext = 0.000000
siesta: Exc = -121.384774
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -527.070335
siesta: Etot = -525.543833
siesta: FreeEng = -525.543952
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)

dHmax(eV)
scf: 1 -527.070335 -525.543833 -525.543952 0.761616 -5.864855
1.421321
timer: Routine,Calls,Time,% = IterSCF 1 14.673 89.07
scf: 2 -525.549259 -525.546551 -525.546672 0.002227 -5.875710
1.395519
scf: 3 -525.662977 -525.619976 -525.620190 0.117076 -6.463593
0.203226
scf: 4 -525.621672 -525.621731 -525.621948 0.006320 -6.478504
0.018353
scf: 5 -525.621763 -525.621749 -525.621967 0.000480 -6.480260
0.014656
scf: 6 -525.621759 -525.621754 -525.621972 0.000098 -6.480456
0.014740
scf: 7 -525.621820 -525.621788 -525.622006 0.000678 -6.481601
0.016353
scf: 8 -525.621798 -525.621793 -525.622012 0.000144 -6.481712
0.016102
scf: 9 -525.621806 -525.621800 -525.622018 0.000127 -6.481831
0.015593
scf: 10 -525.621833 -525.621816 -525.622035 0.000365 -6.482096
0.015311
scf: 11 -525.621830 -525.621823 -525.622042 0.000152 -6.482122
0.015329
scf: 12 -525.621848 -525.621836 -525.622055 0.000241 -6.481620
0.016128
scf: 13 -525.621873 -525.621856 -525.622075 0.000513 -6.481536
0.015186
scf: 14 -525.621910 -525.621884 -525.622103 0.000880 -6.480251
0.012012
scf: 15 -525.621897 -525.621890 -525.622109 0.000288 -6.479463
0.011414
scf: 16 -525.621901 -525.621898 -525.622117 0.000713 -6.476340
0.012827
scf: 17 -525.621895 -525.621898 -525.622117 0.000497 -6.475379
0.010493
scf: 18 -525.621894 -525.621896 -525.622115 0.000332 -6.473846
0.008054
scf: 19 -525.621893 -525.621894 -525.622114 0.000192 -6.472695
0.006970
scf: 20 -525.621890 -525.621893 -525.622112 0.000202 -6.471188
0.005875
scf: 21 -525.621891 -525.621892 -525.622111 0.000076 -6.470970
0.004689
scf: 22 -525.621891 -525.621892 -525.622111 0.000051 -6.470516
0.004763
scf: 23 -525.621891 -525.621892 -525.622110 0.000049 -6.470004
0.004786
scf: 24 -525.621892 -525.621892 -525.622111 0.000073 -6.469662
0.004679
scf: 25 -525.621892 -525.621892 -525.622111 0.000049 -6.469616
0.004601
scf: 26 -525.621894 -525.621893 -525.622112 0.000130 -6.468992
0.004261
scf: 27 -525.621894 -525.621894 -525.622113 0.000025 -6.468909
0.004132
scf: 28 -525.621900 -525.621897 -525.622116 0.000163 -6.468936
0.004537
scf: 29 -525.621898 -525.621898 -525.622116 0.000108 -6.468950
0.004592
scf: 30 -525.621903 -525.621901 -525.622119 0.000228 -6.469011
0.003400
scf: 31 -525.621901 -525.621901 -525.622119 0.000010 -6.469036
0.003356
scf: 32 -525.621904 -525.621902 -525.622121 0.000273 -6.469916
0.003519
scf: 33 -525.621902 -525.621902 -525.622121 0.000070 -6.470011
0.003384
scf: 34 -525.621902 -525.621902 -525.622121 0.000111 -6.470392
0.002425
scf: 35 -525.621902 -525.621902 -525.622121 0.000027 -6.470499
0.002383
scf: 36 -525.621902 -525.621902 -525.622121 0.000114 -6.470994
0.002288
scf: 37 -525.621902 -525.621902 -525.622121 0.000023 -6.471052
0.002255
scf: 38 -525.621902 -525.621902 -525.622121 0.000048 -6.471276
0.001761
scf: 39 -525.621902 -525.621902 -525.622120 0.000043 -6.471505
0.001502
scf: 40 -525.621902 -525.621902 -525.622120 0.000031 -6.471702
0.001535
scf: 41 -525.621902 -525.621902 -525.622120 0.000051 -6.471757
0.001638
scf: 42 -525.621902 -525.621902 -525.622120 0.000076 -6.472129
0.001486
scf: 43 -525.621902 -525.621902 -525.622120 0.000045 -6.472266
0.001376
scf: 44 -525.621902 -525.621902 -525.622121 0.000062 -6.472335
0.001300
scf: 45 -525.621903 -525.621902 -525.622121 0.000057 -6.472273
0.001343
scf: 46 -525.621902 -525.621902 -525.622121 0.000061 -6.472360
0.001151
scf: 47 -525.621903 -525.621903 -525.622121 0.000016 -6.472337
0.001085
scf: 48 -525.621903 -525.621903 -525.622121 0.000046 -6.472242
0.000973
SCF Convergence by DM+H criterion

max |DM_out - DM_in| : 0.0000459611
max |H_out - H_in| (eV) : 0.0009733424
SCF cycle converged after 48 iterations
Using DM_out to compute the final energy and forces

26
siesta: E_KS(eV) = -525.6219
siesta: E_KS - E_eggbox = -525.6219
siesta: Atomic forces (eV/Ang):

1 -1.624566 -1.737790 1.560857
2 1.630176 1.735646 -1.565330
----------------------------------------
Tot 0.005610 -0.002143 -0.004473
----------------------------------------
Max 1.737790
Res 1.643959 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.737790 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 10.33 11.76 9.51

-10.55 -9.88 11.00
(Free)E + p*V (eV/cell) -528.3351
Target enthalpy (eV/cell) -525.6221
mulliken: Atomic and Orbital Populations:
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
1 5.000 1.998 -0.001 1.027 1.027 1.027 -0.026 -0.026 -0.026
0.000 0.000 0.000 0.000 0.000
2 5.000 1.998 -0.001 1.027 1.027 1.027 -0.026 -0.026 -0.026
0.000 0.000 0.000 0.000 0.000
mulliken: Qtot = 10.000

====================================
====================================

-0.85548162 2.42462252 -0.71240943 1 1 N
-2.43615872 0.73724087 0.80316389 1 2 N

7.429733 0.000000 0.000000
0.000000 7.550095 0.000000
0.000000 0.000000 7.356363

refcount: 1>
new_DM -- step: 2
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<dData2D:(temp array for extrapolation) n=676 m=1, refcount: 1>
refcount: 1>
Note: For starting DM, Qtot, Tr[D*S] = 10.00000000 10.03135908
26
1 1: 50 1: 54 1: 50
InitMesh: MESH = 100 x 108 x 100 = 1080000

InitMesh: (bp) = 50 x 54 x 50 = 135000
ExtMesh (bp) on 0 = 122 x 130 x 122 = 1934920

dHmax(eV)
scf: 1 -525.925447 -525.830331 -525.830403 0.011975 -6.505485
0.087635
scf: 2 -520.150326 -523.942018 -523.942069 0.148115 -6.465637
5.451988
scf: 3 -525.837671 -525.830524 -525.830596 0.147172 -6.504811
0.068162
scf: 4 -525.832824 -525.832178 -525.832243 0.006105 -6.484309
0.060679
scf: 5 -525.832381 -525.832390 -525.832455 0.001641 -6.483720
0.003694
scf: 6 -525.832390 -525.832390 -525.832455 0.000078 -6.483722
0.002125
scf: 7 -525.832391 -525.832392 -525.832457 0.001148 -6.483347
0.001275
scf: 8 -525.832392 -525.832392 -525.832457 0.000005 -6.483329
0.001258
scf: 9 -525.832394 -525.832393 -525.832458 0.000559 -6.482913
0.000852

max |DM_out - DM_in| : 0.0005588665
max |H_out - H_in| (eV) : 0.0008518972

26
siesta: E_KS(eV) = -525.8324

1 -1.800649 -1.922155 1.727180
2 1.785757 1.908064 -1.712365
----------------------------------------
Tot -0.014892 -0.014091 0.014815
----------------------------------------
Max 1.922155
Res 1.811169 sqrt( Sum f_i^2 / 3N )
----------------------------------------

-11.29 -10.58 11.78
(Free)E + p*V (eV/cell) -528.7365
Species: N
Atom Qatom Qorb
1 5.000 1.992 0.004 1.025 1.025 1.025 -0.024 -0.024 -0.024
0.000 0.000 0.000 0.000 0.000
2 5.000 1.992 0.004 1.025 1.025 1.025 -0.024 -0.024 -0.024
0.000 0.000 0.000 0.000 0.000
====================================
====================================

-0.88775621 2.39009855 -0.68140052 1 1 N
-2.40377268 0.77172225 0.77206611 1 2 N

7.429733 0.000000 0.000000
0.000000 7.550095 0.000000
0.000000 0.000000 7.356363
refcount: 1>
new_DM -- step: 3
1 1.00000
refcount: 1>
26
1 1: 50 1: 54 1: 50
InitMesh: MESH = 100 x 108 x 100 = 1080000

InitMesh: (bp) = 50 x 54 x 50 = 135000
ExtMesh (bp) on 0 = 122 x 130 x 122 = 1934920

dHmax(eV)
scf: 1 -526.366173 -526.209114 -526.209121 0.020748 -6.534003
0.131057
scf: 2 -521.069510 -524.504356 -524.504360 0.146627 -6.475866
5.178626
scf: 3 -526.210538 -526.209702 -526.209710 0.145384 -6.532801
0.125163
scf: 4 -526.217973 -526.215376 -526.215382 0.010517 -6.502510
0.082488
scf: 5 -526.215750 -526.215771 -526.215777 0.002169 -6.502104
0.005913
scf: 6 -526.215772 -526.215772 -526.215778 0.000071 -6.502088
0.003437
scf: 7 -526.215776 -526.215774 -526.215780 0.000688 -6.501060
0.001630
scf: 8 -526.215775 -526.215774 -526.215780 0.000009 -6.501036
0.001602
scf: 9 -526.215777 -526.215776 -526.215782 0.000533 -6.500489
0.001181
scf: 10 -526.215776 -526.215776 -526.215782 0.000060 -6.500362
0.001100
scf: 11 -526.215776 -526.215776 -526.215782 0.000004 -6.500361
0.001051
scf: 12 -526.215776 -526.215776 -526.215782 0.000022 -6.500325
0.001154
scf: 13 -526.215776 -526.215776 -526.215782 0.000033 -6.500299
0.001161
scf: 14 -526.215776 -526.215776 -526.215782 0.000037 -6.500336
0.001121
scf: 15 -526.215776 -526.215776 -526.215782 0.000197 -6.500573
0.000617

max |DM_out - DM_in| : 0.0001969015
max |H_out - H_in| (eV) : 0.0006171820

26
siesta: E_KS(eV) = -526.2158

1 -2.088397 -2.234245 2.007403
2 2.096334 2.237327 -2.009776
----------------------------------------
Tot 0.007937 0.003082 -0.002373
----------------------------------------
Max 2.237327
Res 2.114331 sqrt( Sum f_i^2 / 3N )
----------------------------------------

-12.62 -11.82 13.17
(Free)E + p*V (eV/cell) -529.4599
Species: N
Atom Qatom Qorb
1 5.000 1.981 0.012 1.022 1.022 1.022 -0.020 -0.021 -0.021
0.001 0.000 0.000 0.000 0.000
2 5.000 1.982 0.012 1.022 1.022 1.022 -0.020 -0.021 -0.021
0.001 0.000 0.000 0.000 0.000
====================================
====================================

-0.93449851 2.34009855 -0.63649127 1 1 N
-2.35686897 0.82166058 0.72702815 1 2 N

7.429733 0.000000 0.000000
0.000000 7.550095 0.000000
0.000000 0.000000 7.356363
refcount: 1>
new_DM -- step: 4
1 1.00000
refcount: 1>
26
1 1: 50 1: 54 1: 50
InitMesh: MESH = 100 x 108 x 100 = 1080000

InitMesh: (bp) = 50 x 54 x 50 = 135000
ExtMesh (bp) on 0 = 122 x 130 x 122 = 1934920

dHmax(eV)
scf: 1 -527.086904 -526.867975 -526.867975 0.034468 -6.567893
0.223757
scf: 2 -526.297866 -526.689966 -526.689966 0.060382 -6.493307
1.743634
scf: 3 -526.853826 -526.873302 -526.873302 0.058243 -6.561393
0.188577
scf: 4 -526.893627 -526.886507 -526.886507 0.015302 -6.526504
0.020348
scf: 5 -526.886517 -526.886517 -526.886517 0.000327 -6.526487
0.008463
scf: 6 -526.886517 -526.886517 -526.886517 0.000020 -6.526408
0.007996
scf: 7 -526.886535 -526.886527 -526.886527 0.000747 -6.522667
0.001771
scf: 8 -526.886527 -526.886527 -526.886527 0.000002 -6.522656
0.001757
scf: 9 -526.886530 -526.886528 -526.886529 0.000212 -6.522785
0.000320

max |DM_out - DM_in| : 0.0002115779
max |H_out - H_in| (eV) : 0.0003195999
26
siesta: E_KS(eV) = -526.8865

1 -2.611313 -2.788068 2.503599
2 2.603058 2.781669 -2.496130
----------------------------------------
Tot -0.008254 -0.006398 0.007469
----------------------------------------
Max 2.788068
Res 2.633266 sqrt( Sum f_i^2 / 3N )
----------------------------------------

-14.74 -13.80 15.37
(Free)E + p*V (eV/cell) -530.6743
Species: N
Atom Qatom Qorb
1 5.000 1.963 0.027 1.017 1.018 1.018 -0.014 -0.016 -0.015
0.001 0.001 0.000 0.001 0.000
2 5.000 1.963 0.027 1.017 1.018 1.018 -0.014 -0.016 -0.015
0.001 0.001 0.000 0.001 0.000
====================================
====================================

-0.98124081 2.29009855 -0.59158201 1 1 N
-2.30996526 0.87159891 0.68199019 1 2 N

7.429733 0.000000 0.000000
0.000000 7.550095 0.000000
0.000000 0.000000 7.356363

refcount: 1>
new_DM -- step: 5
1 1.00000
refcount: 1>
26
1 1: 50 1: 54 1: 50
InitMesh: MESH = 100 x 108 x 100 = 1080000

InitMesh: (bp) = 50 x 54 x 50 = 135000
ExtMesh (bp) on 0 = 122 x 130 x 122 = 1934920

dHmax(eV)
scf: 1 -527.887936 -527.696969 -527.696969 0.039677 -6.589728
0.262671
scf: 2 -527.673202 -527.704128 -527.704128 0.039403 -6.502953
0.225269
scf: 3 -527.730913 -527.721678 -527.721678 0.018024 -6.551011
0.033467
scf: 4 -527.721703 -527.721702 -527.721702 0.000620 -6.550823
0.015529
scf: 5 -527.721703 -527.721703 -527.721703 0.000027 -6.550735
0.014627
scf: 6 -527.721723 -527.721715 -527.721715 0.000878 -6.546394
0.002669
scf: 7 -527.721716 -527.721715 -527.721715 0.000034 -6.546337
0.002378
scf: 8 -527.721719 -527.721718 -527.721718 0.000277 -6.546132
0.001237
scf: 9 -527.721718 -527.721718 -527.721718 0.000003 -6.546162
0.001230
scf: 10 -527.721718 -527.721718 -527.721718 0.000014 -6.546328
0.001186
scf: 11 -527.721718 -527.721718 -527.721718 0.000042 -6.546766
0.001052
scf: 12 -527.721718 -527.721718 -527.721718 0.000003 -6.546805
0.001055
scf: 13 -527.721718 -527.721718 -527.721718 0.000045 -6.546951
0.000715

max |DM_out - DM_in| : 0.0000454129
max |H_out - H_in| (eV) : 0.0007153885

26
siesta: E_KS(eV) = -527.7217

1 -3.241667 -3.460108 3.108543
2 3.236650 3.457235 -3.103073
----------------------------------------
Tot -0.005017 -0.002873 0.005470
----------------------------------------
Max 3.460108
Res 3.271117 sqrt( Sum f_i^2 / 3N )
----------------------------------------

-17.08 -16.00 17.82
(Free)E + p*V (eV/cell) -532.1108
Species: N
Atom Qatom Qorb
1 5.000 1.941 0.042 1.010 1.012 1.012 -0.006 -0.009 -0.008
0.001 0.001 0.001 0.001 0.001
2 5.000 1.941 0.042 1.011 1.013 1.012 -0.006 -0.009 -0.008
0.001 0.001 0.001 0.001 0.001
====================================
====================================

-1.02798310 2.24009855 -0.54667276 1 1 N
-2.26306156 0.92153724 0.63695223 1 2 N

7.429733 0.000000 0.000000
0.000000 7.550095 0.000000
0.000000 0.000000 7.356363

refcount: 1>
new_DM -- step: 6
1 1.00000
refcount: 1>
26
1 1: 50 1: 54 1: 50
InitMesh: MESH = 100 x 108 x 100 = 1080000

InitMesh: (bp) = 50 x 54 x 50 = 135000
ExtMesh (bp) on 0 = 122 x 130 x 122 = 1934920

dHmax(eV)
scf: 1 -528.844440 -528.726569 -528.726569 0.045667 -6.712179
0.310551
scf: 2 -528.695664 -528.736252 -528.736252 0.047760 -6.452581
0.263457
scf: 3 -528.771447 -528.759470 -528.759470 0.022117 -6.436421
0.069466
scf: 4 -528.759617 -528.759619 -528.759619 0.001487 -6.436425
0.027048
scf: 5 -528.759621 -528.759620 -528.759620 0.000081 -6.436238
0.023926
scf: 6 -528.759620 -528.759625 -528.759625 0.000642 -6.429796
0.012072
scf: 7 -528.759628 -528.759626 -528.759626 0.000077 -6.429483
0.011304
scf: 8 -528.759654 -528.759644 -528.759644 0.001089 -6.427013
0.002030
scf: 9 -528.759644 -528.759644 -528.759644 0.000026 -6.427007
0.001247
scf: 10 -528.759644 -528.759644 -528.759644 0.000023 -6.427065
0.000847

max |DM_out - DM_in| : 0.0000229192
max |H_out - H_in| (eV) : 0.0008470913

26
siesta: E_KS(eV) = -528.7596

1 -4.027306 -4.298051 3.862661
2 4.024486 4.296265 -3.856527
----------------------------------------
Tot -0.002821 -0.001785 0.006134
----------------------------------------
Max 4.298051
Res 4.064885 sqrt( Sum f_i^2 / 3N )
----------------------------------------

-19.72 -18.47 20.58
(Free)E + p*V (eV/cell) -533.8265
Species: N
Atom Qatom Qorb
1 5.000 1.915 0.059 1.002 1.005 1.004 0.005 0.000 0.002
0.002 0.002 0.001 0.002 0.001
2 5.000 1.915 0.059 1.002 1.005 1.004 0.005 0.000 0.002
0.002 0.002 0.001 0.002 0.001
====================================
====================================

-1.07472540 2.19009855 -0.50176351 1 1 N
-2.21615785 0.97147557 0.59191427 1 2 N

7.429733 0.000000 0.000000
0.000000 7.550095 0.000000
0.000000 0.000000 7.356363

refcount: 1>
new_DM -- step: 7
1 1.00000
refcount: 1>
26
1 1: 50 1: 54 1: 50
InitMesh: MESH = 100 x 108 x 100 = 1080000
InitMesh: (bp) = 50 x 54 x 50 = 135000
ExtMesh (bp) on 0 = 122 x 130 x 122 = 1934920

dHmax(eV)
scf: 1 -530.000701 -530.004800 -530.004800 0.061730 -6.551135
0.364102
scf: 2 -529.975332 -530.020661 -530.020661 0.056759 -6.631024
0.295612
scf: 3 -530.062657 -530.047859 -530.047859 0.025430 -6.589094
0.063622
scf: 4 -530.047899 -530.047916 -530.047916 0.001055 -6.588628
0.040716
scf: 5 -530.047917 -530.047918 -530.047918 0.000221 -6.588165
0.036376
scf: 6 -530.047902 -530.047911 -530.047911 0.000204 -6.586550
0.035822
scf: 7 -530.047905 -530.047908 -530.047908 0.000110 -6.585430
0.035538
scf: 8 -530.047955 -530.047936 -530.047936 0.001343 -6.580060
0.029058
scf: 9 -530.047956 -530.047947 -530.047947 0.000778 -6.577365
0.020282
scf: 10 -530.047948 -530.047951 -530.047951 0.000725 -6.575493
0.005380
scf: 11 -530.047952 -530.047952 -530.047952 0.000008 -6.575448
0.005065
scf: 12 -530.047960 -530.047957 -530.047957 0.000325 -6.575030
0.005857
scf: 13 -530.047957 -530.047957 -530.047957 0.000012 -6.574950
0.005546
scf: 14 -530.047958 -530.047958 -530.047958 0.000080 -6.574500
0.004421
scf: 15 -530.047958 -530.047958 -530.047958 0.000046 -6.574370
0.004240
scf: 16 -530.047958 -530.047958 -530.047958 0.000158 -6.573958
0.002965
scf: 17 -530.047958 -530.047958 -530.047958 0.000055 -6.573849
0.001775
scf: 18 -530.047958 -530.047958 -530.047958 0.000005 -6.573836
0.001628
scf: 19 -530.047958 -530.047958 -530.047958 0.000064 -6.573786
0.001951
scf: 20 -530.047958 -530.047958 -530.047958 0.000003 -6.573762
0.001890
scf: 21 -530.047958 -530.047958 -530.047958 0.000054 -6.573461
0.001229
scf: 22 -530.047958 -530.047958 -530.047958 0.000018 -6.573399
0.001045
scf: 23 -530.047958 -530.047958 -530.047958 0.000058 -6.573243
0.000314

max |DM_out - DM_in| : 0.0000578724
max |H_out - H_in| (eV) : 0.0003143308

26
siesta: E_KS(eV) = -530.0480

1 -4.990415 -5.327643 4.780773
2 4.985588 5.326499 -4.779431
----------------------------------------
Tot -0.004827 -0.001144 0.001342
----------------------------------------
Max 5.327643
Res 5.036772 sqrt( Sum f_i^2 / 3N )
----------------------------------------

-22.61 -21.18 23.60
(Free)E + p*V (eV/cell) -535.8564
Species: N
Atom Qatom Qorb
1 5.000 1.875 0.081 0.992 0.995 0.994 0.020 0.014 0.016
0.004 0.003 0.002 0.003 0.002
2 5.000 1.875 0.081 0.992 0.995 0.994 0.020 0.014 0.016
0.004 0.003 0.002 0.003 0.002
====================================
====================================

-1.12146770 2.14009855 -0.45685426 1 1 N
-2.16925414 1.02141390 0.54687631 1 2 N

7.429733 0.000000 0.000000
0.000000 7.550095 0.000000
0.000000 0.000000 7.356363

refcount: 1>
new_DM -- step: 8
1 1.00000
refcount: 1>
26
1 1: 50 1: 54 1: 50
InitMesh: MESH = 100 x 108 x 100 = 1080000

InitMesh: (bp) = 50 x 54 x 50 = 135000
ExtMesh (bp) on 0 = 122 x 130 x 122 = 1934920

dHmax(eV)
scf: 1 -531.401417 -531.581328 -531.581328 0.091962 -7.165087
0.416457
scf: 2 -531.557348 -531.604238 -531.604238 0.066538 -6.042747
0.321963
scf: 3 -531.650880 -531.634348 -531.634348 0.029428 -5.966164
0.082477
scf: 4 -531.634366 -531.634439 -531.634439 0.001595 -5.965761
0.058945
scf: 5 -531.634441 -531.634447 -531.634447 0.000732 -5.964399
0.049571
scf: 6 -531.634430 -531.634439 -531.634439 0.000171 -5.962877
0.049342
scf: 7 -531.634414 -531.634428 -531.634428 0.000267 -5.960005
0.049585
scf: 8 -531.634478 -531.634458 -531.634458 0.001174 -5.955829
0.046547
scf: 9 -531.634495 -531.634479 -531.634479 0.000991 -5.953027
0.038258
scf: 10 -531.634484 -531.634492 -531.634492 0.001268 -5.951133
0.015979
scf: 11 -531.634495 -531.634494 -531.634494 0.000032 -5.950963
0.014874
scf: 12 -531.634517 -531.634511 -531.634511 0.000628 -5.948712
0.014144
scf: 13 -531.634511 -531.634511 -531.634511 0.000017 -5.948462
0.013591
scf: 14 -531.634510 -531.634512 -531.634512 0.000270 -5.946273
0.009237
scf: 15 -531.634513 -531.634512 -531.634512 0.000062 -5.946099
0.009026
scf: 16 -531.634515 -531.634514 -531.634514 0.000395 -5.945327
0.006405
scf: 17 -531.634514 -531.634514 -531.634514 0.000076 -5.945324
0.004885
scf: 18 -531.634515 -531.634514 -531.634514 0.000021 -5.945338
0.004100
scf: 19 -531.634515 -531.634515 -531.634515 0.000095 -5.945356
0.003861
scf: 20 -531.634515 -531.634515 -531.634515 0.000014 -5.945323
0.003856
scf: 21 -531.634515 -531.634515 -531.634515 0.000070 -5.944638
0.004031
scf: 22 -531.634515 -531.634515 -531.634515 0.000034 -5.944412
0.003671
scf: 23 -531.634515 -531.634515 -531.634515 0.000198 -5.943653
0.001131
scf: 24 -531.634515 -531.634515 -531.634515 0.000009 -5.943622
0.000838

max |DM_out - DM_in| : 0.0000093696
max |H_out - H_in| (eV) : 0.0008376938

26
siesta: E_KS(eV) = -531.6345

1 -6.105410 -6.520058 5.849344
2 6.106310 6.521269 -5.851923
----------------------------------------
Tot 0.000900 0.001210 -0.002579
----------------------------------------
Max 6.521269
Res 6.165238 sqrt( Sum f_i^2 / 3N )
----------------------------------------

-25.41 -23.80 26.52
(Free)E + p*V (eV/cell) -538.1603
Species: N
Atom Qatom Qorb
1 5.000 1.812 0.115 0.981 0.983 0.982 0.039 0.031 0.034
0.006 0.006 0.003 0.005 0.003
2 5.000 1.812 0.115 0.981 0.983 0.982 0.039 0.031 0.034
0.006 0.006 0.003 0.005 0.003
====================================
====================================
-1.16820999 2.09009855 -0.41194501 1 1 N
-2.12235043 1.07135223 0.50183835 1 2 N

7.429733 0.000000 0.000000
0.000000 7.550095 0.000000
0.000000 0.000000 7.356363

refcount: 1>
new_DM -- step: 9
1 1.00000
refcount: 1>
26
1 1: 50 1: 54 1: 50
InitMesh: MESH = 100 x 108 x 100 = 1080000

InitMesh: (bp) = 50 x 54 x 50 = 135000
ExtMesh (bp) on 0 = 122 x 130 x 122 = 1934920

dHmax(eV)
scf: 1 -533.076470 -533.494461 -533.494461 0.112992 -6.356050
0.460171
scf: 2 -533.484126 -533.525027 -533.525027 0.077580 -6.607757
0.334459
scf: 3 -533.571070 -533.554644 -533.554644 0.033698 -6.493217
0.124354
scf: 4 -533.554732 -533.554987 -533.554987 0.003175 -6.494980
0.075090
scf: 5 -533.555005 -533.555019 -533.555019 0.001439 -6.491659
0.057106
scf: 6 -533.555002 -533.555011 -533.555011 0.000158 -6.490190
0.056909
scf: 7 -533.554954 -533.554986 -533.554986 0.000367 -6.485465
0.058117
scf: 8 -533.555030 -533.555011 -533.555011 0.000868 -6.482913
0.058656
scf: 9 -533.555062 -533.555039 -533.555039 0.000941 -6.481127
0.054169
scf: 10 -533.555086 -533.555079 -533.555079 0.001754 -6.480865
0.030022
scf: 11 -533.555083 -533.555081 -533.555081 0.000063 -6.480570
0.027979
scf: 12 -533.555101 -533.555103 -533.555103 0.000734 -6.474617
0.022652
scf: 13 -533.555103 -533.555103 -533.555103 0.000027 -6.474149
0.021850
scf: 14 -533.555100 -533.555105 -533.555105 0.000504 -6.469205
0.011236
scf: 15 -533.555107 -533.555106 -533.555106 0.000042 -6.469122
0.011172
scf: 16 -533.555117 -533.555113 -533.555113 0.000564 -6.468872
0.009117
scf: 17 -533.555114 -533.555113 -533.555113 0.000070 -6.469041
0.007932
scf: 18 -533.555114 -533.555114 -533.555114 0.000045 -6.469212
0.006386
scf: 19 -533.555114 -533.555114 -533.555114 0.000080 -6.469123
0.005928
scf: 20 -533.555114 -533.555114 -533.555114 0.000033 -6.469005
0.005809
scf: 21 -533.555113 -533.555113 -533.555113 0.000071 -6.468155
0.006050
scf: 22 -533.555114 -533.555114 -533.555114 0.000030 -6.467896
0.005814
scf: 23 -533.555115 -533.555114 -533.555114 0.000298 -6.466940
0.002737
scf: 24 -533.555115 -533.555115 -533.555115 0.000021 -6.466864
0.002235
scf: 25 -533.555115 -533.555115 -533.555115 0.000045 -6.466801
0.000758

max |DM_out - DM_in| : 0.0000445982
max |H_out - H_in| (eV) : 0.0007576295

26
siesta: E_KS(eV) = -533.5551

1 -7.299967 -7.793727 6.991860
2 7.296776 7.790857 -6.988549
----------------------------------------
Tot -0.003191 -0.002870 0.003311
----------------------------------------
Max 7.793727
Res 7.367700 sqrt( Sum f_i^2 / 3N )
----------------------------------------

-27.65 -25.89 28.87
(Free)E + p*V (eV/cell) -540.6557
Species: N
Atom Qatom Qorb
1 5.000 1.724 0.157 0.968 0.969 0.968 0.064 0.056 0.059
0.009 0.008 0.005 0.008 0.006
2 5.000 1.724 0.157 0.968 0.969 0.968 0.064 0.056 0.059
0.009 0.008 0.005 0.008 0.006
====================================
====================================

-1.21495229 2.04009855 -0.36703575 1 1 N
-2.07544672 1.12129056 0.45680039 1 2 N

7.429733 0.000000 0.000000
0.000000 7.550095 0.000000
0.000000 0.000000 7.356363

refcount: 1>
new_DM -- step: 10
1 1.00000
refcount: 1>
26
1 1: 50 1: 54 1: 50
InitMesh: MESH = 100 x 108 x 100 = 1080000

InitMesh: (bp) = 50 x 54 x 50 = 135000
ExtMesh (bp) on 0 = 122 x 130 x 122 = 1934920

dHmax(eV)
scf: 1 -535.028101 -535.736509 -535.736509 0.118396 -5.854236
0.471275
scf: 2 -535.754908 -535.774816 -535.774816 0.087026 -6.134290
0.297687
scf: 3 -535.809908 -535.796797 -535.796797 0.034652 -6.020016
0.063881
scf: 4 -535.796740 -535.796811 -535.796811 0.003926 -6.017790
0.039860
scf: 5 -535.796874 -535.796867 -535.796867 0.001579 -6.001129
0.040219
scf: 6 -535.796876 -535.796872 -535.796872 0.000106 -5.999621
0.037199
scf: 7 -535.796935 -535.796916 -535.796916 0.001597 -5.990047
0.008605
scf: 8 -535.796916 -535.796916 -535.796916 0.000022 -5.990106
0.008053
scf: 9 -535.796919 -535.796918 -535.796918 0.000380 -5.991463
0.001745
scf: 10 -535.796918 -535.796918 -535.796918 0.000012 -5.991482
0.001732
scf: 11 -535.796919 -535.796918 -535.796918 0.000126 -5.991617
0.001589
scf: 12 -535.796919 -535.796919 -535.796919 0.000021 -5.991435
0.001581
scf: 13 -535.796919 -535.796919 -535.796919 0.000018 -5.991237
0.001509
scf: 14 -535.796919 -535.796919 -535.796919 0.000088 -5.990289
0.001166
scf: 15 -535.796919 -535.796919 -535.796919 0.000003 -5.990274
0.001186
scf: 16 -535.796919 -535.796919 -535.796919 0.000235 -5.990067
0.000640

max |DM_out - DM_in| : 0.0002349837
max |H_out - H_in| (eV) : 0.0006404228

26
siesta: E_KS(eV) = -535.7969

1 -8.263310 -8.822409 7.910376
2 8.260078 8.820001 -7.908911
----------------------------------------
Tot -0.003232 -0.002408 0.001465
----------------------------------------
Max 8.822409
Res 8.339299 sqrt( Sum f_i^2 / 3N )
----------------------------------------
-28.22 -26.43 29.48
(Free)E + p*V (eV/cell) -543.0461
Species: N
Atom Qatom Qorb
1 5.000 1.617 0.202 0.952 0.948 0.950 0.098 0.089 0.093
0.011 0.011 0.009 0.010 0.010
2 5.000 1.617 0.202 0.952 0.948 0.950 0.098 0.089 0.093
0.011 0.011 0.009 0.010 0.010
====================================
====================================

-1.26169459 1.99009855 -0.32212650 1 1 N
-2.02854301 1.17122889 0.41176243 1 2 N

7.429733 0.000000 0.000000
0.000000 7.550095 0.000000
0.000000 0.000000 7.356363

refcount: 1>
new_DM -- step: 11
1 1.00000
refcount: 1>
26
1 1: 50 1: 54 1: 50
InitMesh: MESH = 100 x 108 x 100 = 1080000

InitMesh: (bp) = 50 x 54 x 50 = 135000
ExtMesh (bp) on 0 = 122 x 130 x 122 = 1934920

dHmax(eV)
scf: 1 -537.093489 -538.121875 -538.121875 0.156340 -7.284968
0.414718
scf: 2 -538.157119 -538.158600 -538.158600 0.094682 -7.403463
0.224407
scf: 3 -538.179973 -538.171549 -538.171549 0.033449 -7.360265
0.022829
scf: 4 -538.171565 -538.171565 -538.171565 0.001127 -7.357247
0.009777
scf: 5 -538.171566 -538.171567 -538.171567 0.000971 -7.355232
0.014082
scf: 6 -538.171568 -538.171568 -538.171568 0.000049 -7.354839
0.014041
scf: 7 -538.171592 -538.171580 -538.171580 0.000714 -7.346911
0.008828
scf: 8 -538.171582 -538.171581 -538.171581 0.000028 -7.346752
0.008577
scf: 9 -538.171585 -538.171584 -538.171584 0.000164 -7.347001
0.003502
scf: 10 -538.171584 -538.171584 -538.171584 0.000007 -7.347047
0.003355
scf: 11 -538.171584 -538.171584 -538.171584 0.000181 -7.348090
0.001850
scf: 12 -538.171584 -538.171584 -538.171584 0.000013 -7.348085
0.001850
scf: 13 -538.171584 -538.171584 -538.171584 0.000070 -7.347822
0.001779
scf: 14 -538.171584 -538.171584 -538.171584 0.000023 -7.347515
0.002109
scf: 15 -538.171584 -538.171584 -538.171584 0.000026 -7.347225
0.002449
scf: 16 -538.171585 -538.171584 -538.171584 0.000035 -7.347111
0.001796
scf: 17 -538.171585 -538.171585 -538.171585 0.000004 -7.347118
0.001664
scf: 18 -538.171585 -538.171585 -538.171585 0.000153 -7.347641
0.001225
scf: 19 -538.171585 -538.171585 -538.171585 0.000006 -7.347640
0.001208
scf: 20 -538.171585 -538.171585 -538.171585 0.000154 -7.346955
0.001393
scf: 21 -538.171585 -538.171585 -538.171585 0.000005 -7.346899
0.001332
scf: 22 -538.171585 -538.171585 -538.171585 0.000050 -7.346314
0.000865

max |DM_out - DM_in| : 0.0000499588
max |H_out - H_in| (eV) : 0.0008652555

26
siesta: E_KS(eV) = -538.1716

1 -7.937439 -8.478365 7.598695
2 7.937360 8.476010 -7.597036
----------------------------------------
Tot -0.000079 -0.002354 0.001659
----------------------------------------
Max 8.478365
Res 8.012336 sqrt( Sum f_i^2 / 3N )
----------------------------------------

-24.15 -22.62 25.23
(Free)E + p*V (eV/cell) -544.3766
Species: N
Atom Qatom Qorb
1 5.000 1.488 0.254 0.932 0.921 0.925 0.142 0.135 0.137
0.013 0.013 0.013 0.012 0.015
2 5.000 1.488 0.254 0.932 0.921 0.925 0.142 0.135 0.137
0.013 0.013 0.013 0.012 0.015
====================================
====================================

-1.30843689 1.94009855 -0.27721725 1 1 N
-1.98163930 1.22116722 0.36672447 1 2 N

7.429733 0.000000 0.000000
0.000000 7.550095 0.000000
0.000000 0.000000 7.356363

refcount: 1>
new_DM -- step: 12
1 1.00000
refcount: 1>
26
1 1: 50 1: 54 1: 50
InitMesh: MESH = 100 x 108 x 100 = 1080000

InitMesh: (bp) = 50 x 54 x 50 = 135000
ExtMesh (bp) on 0 = 122 x 130 x 122 = 1934920

dHmax(eV)
scf: 1 -538.570884 -539.908519 -539.908519 0.181566 -3.237627
0.772648
scf: 2 -539.939648 -539.938277 -539.938277 0.101551 -2.824361
0.483655
scf: 3 -539.952608 -539.947447 -539.947447 0.038929 -2.978761
0.029485
scf: 4 -539.947854 -539.947712 -539.947712 0.006721 -2.971019
0.061938
scf: 5 -539.947817 -539.947780 -539.947780 0.003632 -2.999851
0.008050
scf: 6 -539.947781 -539.947780 -539.947780 0.000023 -2.999991
0.007437
scf: 7 -539.947790 -539.947787 -539.947787 0.000322 -2.999958
0.002668
scf: 8 -539.947787 -539.947787 -539.947787 0.000008 -2.999900
0.002629
scf: 9 -539.947791 -539.947789 -539.947789 0.000282 -2.997195
0.003210
scf: 10 -539.947789 -539.947789 -539.947789 0.000006 -2.997171
0.003114
scf: 11 -539.947789 -539.947789 -539.947789 0.000110 -2.997211
0.003147
scf: 12 -539.947789 -539.947789 -539.947789 0.000018 -2.997345
0.002975
scf: 13 -539.947789 -539.947789 -539.947789 0.000048 -2.997766
0.002242
scf: 14 -539.947789 -539.947789 -539.947789 0.000014 -2.997832
0.001821
scf: 15 -539.947789 -539.947789 -539.947789 0.000009 -2.997806
0.001705
scf: 16 -539.947790 -539.947789 -539.947789 0.000068 -2.997268
0.002033
scf: 17 -539.947789 -539.947789 -539.947789 0.000007 -2.997207
0.002081
scf: 18 -539.947789 -539.947789 -539.947789 0.000137 -2.997035
0.002332
scf: 19 -539.947789 -539.947789 -539.947789 0.000010 -2.997055
0.002249
scf: 20 -539.947789 -539.947789 -539.947789 0.000085 -2.997630
0.000785

max |DM_out - DM_in| : 0.0000848210
max |H_out - H_in| (eV) : 0.0007851739

26
siesta: E_KS(eV) = -539.9478

1 -3.346726 -3.575047 3.202184
2 3.345935 3.572052 -3.200659
----------------------------------------
Tot -0.000792 -0.002994 0.001525
----------------------------------------
Max 3.575047
Res 3.377242 sqrt( Sum f_i^2 / 3N )
----------------------------------------

-8.93 -8.36 9.34
(Free)E + p*V (eV/cell) -542.2454
Species: N
Atom Qatom Qorb
1 5.000 1.344 0.307 0.912 0.888 0.897 0.192 0.190 0.190
0.014 0.014 0.018 0.013 0.020
2 5.000 1.344 0.307 0.912 0.888 0.897 0.192 0.190 0.190
0.014 0.014 0.018 0.013 0.020
====================================
====================================

-1.35517918 1.89009855 -0.23230800 1 1 N
-1.93473560 1.27110555 0.32168652 1 2 N

7.429733 0.000000 0.000000
0.000000 7.550095 0.000000
0.000000 0.000000 7.356363

refcount: 1>
new_DM -- step: 13
1 1.00000
refcount: 1>
26
1 1: 50 1: 54 1: 50
InitMesh: MESH = 100 x 108 x 100 = 1080000

InitMesh: (bp) = 50 x 54 x 50 = 135000
ExtMesh (bp) on 0 = 122 x 130 x 122 = 1934920

dHmax(eV)
scf: 1 -537.577860 -539.002503 -539.002503 0.114146 -3.916417
1.604555
scf: 2 -539.020525 -539.041752 -539.041752 0.144176 -2.348119
1.058665
scf: 3 -539.077364 -539.064645 -539.064645 0.059347 -2.976920
0.026532
scf: 4 -539.062856 -539.064071 -539.064071 0.015989 -2.828936
0.236769
scf: 5 -539.065717 -539.065092 -539.065092 0.009279 -2.972576
0.008482
scf: 6 -539.065092 -539.065092 -539.065092 0.000152 -2.974755
0.006438
scf: 7 -539.065100 -539.065097 -539.065097 0.000586 -2.971911
0.003508
scf: 8 -539.065097 -539.065097 -539.065097 0.000011 -2.971682
0.003572
scf: 9 -539.065098 -539.065097 -539.065097 0.000044 -2.970827
0.004241
scf: 10 -539.065098 -539.065098 -539.065098 0.000057 -2.971147
0.002560
scf: 11 -539.065098 -539.065098 -539.065098 0.000002 -2.971159
0.002511
scf: 12 -539.065099 -539.065098 -539.065098 0.000227 -2.971179
0.000755

max |DM_out - DM_in| : 0.0002274965
max |H_out - H_in| (eV) : 0.0007548717
26
siesta: E_KS(eV) = -539.0651

1 12.224839 13.056705 -11.686418
2 -12.226168 -13.058395 11.686865
----------------------------------------
Tot -0.001329 -0.001690 0.000448
----------------------------------------
Max 13.058395
Res 12.336128 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -27.49 -31.36 -25.12

28.09 26.30 -29.38
(Free)E + p*V (eV/cell) -531.8554
Species: N
Atom Qatom Qorb
1 5.000 1.227 0.320 0.903 0.857 0.874 0.238 0.248 0.244
0.014 0.014 0.023 0.013 0.026
2 5.000 1.227 0.320 0.903 0.857 0.874 0.238 0.248 0.244
0.014 0.014 0.023 0.013 0.026
====================================
====================================

-1.31848312 1.92935215 -0.26756499 1 1 N
-1.97155838 1.23190037 0.35704455 1 2 N

7.429733 0.000000 0.000000
0.000000 7.550095 0.000000
0.000000 0.000000 7.356363

refcount: 1>
new_DM -- step: 14
1 1.00000
refcount: 1>
26
1 1: 50 1: 54 1: 50
InitMesh: MESH = 100 x 108 x 100 = 1080000

InitMesh: (bp) = 50 x 54 x 50 = 135000
ExtMesh (bp) on 0 = 122 x 130 x 122 = 1934920

dHmax(eV)
scf: 1 -541.223013 -540.049692 -540.049692 0.099917 -2.384557
1.297407
scf: 2 -540.059401 -540.075899 -540.075899 0.100665 -3.639840
0.875826
scf: 3 -540.101521 -540.092098 -540.092098 0.040152 -3.129730
0.024415
scf: 4 -540.091818 -540.091994 -540.091994 0.004273 -3.184860
0.099632
scf: 5 -540.092594 -540.092342 -540.092342 0.003774 -3.128065
0.008243
scf: 6 -540.092342 -540.092342 -540.092342 0.000117 -3.126716
0.006067
scf: 7 -540.092342 -540.092342 -540.092342 0.000246 -3.126396
0.005208
scf: 8 -540.092342 -540.092342 -540.092342 0.000077 -3.126437
0.005130
scf: 9 -540.092346 -540.092344 -540.092344 0.000151 -3.129237
0.005503
scf: 10 -540.092344 -540.092344 -540.092344 0.000010 -3.129341
0.005459
scf: 11 -540.092347 -540.092346 -540.092346 0.000507 -3.130399
0.004556
scf: 12 -540.092346 -540.092346 -540.092346 0.000009 -3.130371
0.004438
scf: 13 -540.092348 -540.092347 -540.092347 0.000252 -3.129022
0.001567
scf: 14 -540.092347 -540.092347 -540.092347 0.000008 -3.129020
0.001545
scf: 15 -540.092348 -540.092348 -540.092348 0.000156 -3.129188
0.001029
scf: 16 -540.092348 -540.092348 -540.092348 0.000002 -3.129228
0.001011
scf: 17 -540.092348 -540.092348 -540.092348 0.000034 -3.129511
0.000975
max |DM_out - DM_in| : 0.0000344434
max |H_out - H_in| (eV) : 0.0009749318

26
siesta: E_KS(eV) = -540.0923

1 -1.258353 -1.344443 1.203825
2 1.262861 1.348374 -1.208895
----------------------------------------
Tot 0.004508 0.003931 -0.005069
----------------------------------------
Max 1.348374
Res 1.272434 sqrt( Sum f_i^2 / 3N )
----------------------------------------

-3.27 -3.06 3.42
(Free)E + p*V (eV/cell) -540.9355
Species: N
Atom Qatom Qorb
1 5.000 1.314 0.315 0.909 0.881 0.891 0.202 0.202 0.202
0.014 0.014 0.020 0.014 0.022
2 5.000 1.314 0.315 0.909 0.881 0.891 0.202 0.202 0.202
0.014 0.014 0.020 0.014 0.022
cgvc: Finished line minimization 1. Mean atomic displacement = 0.1543
====================================
====================================

-1.36510485 1.87955824 -0.22301950 1 1 N
-1.92476786 1.28190037 0.31229390 1 2 N

7.429733 0.000000 0.000000
0.000000 7.550095 0.000000
0.000000 0.000000 7.356363

refcount: 1>
new_DM -- step: 15
1 1.00000
refcount: 1>
26
1 1: 50 1: 54 1: 50
InitMesh: MESH = 100 x 108 x 100 = 1080000

InitMesh: (bp) = 50 x 54 x 50 = 135000
ExtMesh (bp) on 0 = 122 x 130 x 122 = 1934920

dHmax(eV)
scf: 1 -536.707007 -538.074405 -538.074405 0.128895 -4.028196
1.859567
scf: 2 -538.091441 -538.122123 -538.122123 0.156709 -2.157466
1.228766
scf: 3 -538.169302 -538.152352 -538.152352 0.064457 -2.907225
0.028539
scf: 4 -538.148255 -538.150846 -538.150846 0.019398 -2.698935
0.324569
scf: 5 -538.153960 -538.152767 -538.152767 0.012420 -2.893392
0.009077
scf: 6 -538.152767 -538.152767 -538.152767 0.000248 -2.897013
0.006496
scf: 7 -538.152770 -538.152769 -538.152769 0.000938 -2.894438
0.002783
scf: 8 -538.152770 -538.152770 -538.152770 0.000026 -2.894015
0.003090
scf: 9 -538.152770 -538.152770 -538.152770 0.000015 -2.893797
0.003198
scf: 10 -538.152774 -538.152772 -538.152772 0.000247 -2.892525
0.001142
scf: 11 -538.152772 -538.152772 -538.152772 0.000003 -2.892525
0.001115
scf: 12 -538.152772 -538.152772 -538.152772 0.000091 -2.892635
0.000460

max |DM_out - DM_in| : 0.0000906845
max |H_out - H_in| (eV) : 0.0004601896
26
siesta: E_KS(eV) = -538.1528

1 18.120385 19.350614 -17.332543
2 -18.121383 -19.352364 17.334940
----------------------------------------
Tot -0.000997 -0.001750 0.002397
----------------------------------------
Max 19.352364
Res 18.287566 sqrt( Sum f_i^2 / 3N )
----------------------------------------

40.22 37.66 -42.05
(Free)E + p*V (eV/cell) -527.8281
Species: N
Atom Qatom Qorb
1 5.000 1.211 0.312 0.903 0.852 0.871 0.246 0.260 0.255
0.013 0.013 0.024 0.013 0.027
2 5.000 1.211 0.312 0.903 0.852 0.871 0.246 0.260 0.255
0.013 0.013 0.024 0.013 0.027
====================================
====================================

-1.32151600 1.92611291 -0.26466717 1 1 N
-1.96851452 1.23515302 0.35413339 1 2 N

7.429733 0.000000 0.000000
0.000000 7.550095 0.000000
0.000000 0.000000 7.356363

refcount: 1>
new_DM -- step: 16
1 1.00000
refcount: 1>
26
1 1: 50 1: 54 1: 50
InitMesh: MESH = 100 x 108 x 100 = 1080000

InitMesh: (bp) = 50 x 54 x 50 = 135000
ExtMesh (bp) on 0 = 122 x 130 x 122 = 1934920

dHmax(eV)
scf: 1 -541.373495 -540.037187 -540.037187 0.128565 -2.093516
1.708377
scf: 2 -540.050054 -540.080475 -540.080475 0.123146 -3.811913
1.163005
scf: 3 -540.125299 -540.108687 -540.108687 0.049103 -3.111345
0.035000
scf: 4 -540.107644 -540.108278 -540.108278 0.007071 -3.209726
0.176884
scf: 5 -540.109533 -540.109016 -540.109016 0.007471 -3.113188
0.014113
scf: 6 -540.109018 -540.109017 -540.109017 0.000265 -3.109772
0.008206
scf: 7 -540.109019 -540.109018 -540.109018 0.000203 -3.109422
0.007158
scf: 8 -540.109019 -540.109019 -540.109019 0.000141 -3.109366
0.006656
scf: 9 -540.109024 -540.109022 -540.109022 0.000173 -3.112481
0.006926
scf: 10 -540.109022 -540.109022 -540.109022 0.000011 -3.112606
0.006897
scf: 11 -540.109025 -540.109023 -540.109023 0.000628 -3.113444
0.003205
scf: 12 -540.109023 -540.109023 -540.109023 0.000007 -3.113426
0.003120
scf: 13 -540.109027 -540.109026 -540.109026 0.000428 -3.112244
0.000903

max |DM_out - DM_in| : 0.0004275773
max |H_out - H_in| (eV) : 0.0009031671

26
siesta: E_KS(eV) = -540.1090

1 -0.525523 -0.561729 0.503046
2 0.526794 0.562887 -0.504720
----------------------------------------
Tot 0.001271 0.001157 -0.001674
----------------------------------------
Max 0.562887
Res 0.531329 sqrt( Sum f_i^2 / 3N )
----------------------------------------

-1.35 -1.27 1.41
(Free)E + p*V (eV/cell) -540.4611
Species: N
Atom Qatom Qorb
1 5.000 1.305 0.317 0.908 0.879 0.890 0.205 0.206 0.206
0.014 0.014 0.020 0.014 0.022
2 5.000 1.305 0.317 0.908 0.879 0.890 0.205 0.206 0.206
0.014 0.014 0.020 0.014 0.022
cgvc: Finished line minimization 2. Mean atomic displacement = 0.0100
====================================
====================================

-1.32454847 1.92286939 -0.26176002 1 1 N
-1.96547771 1.23839769 0.35121960 1 2 N

7.429733 0.000000 0.000000
0.000000 7.550095 0.000000
0.000000 0.000000 7.356363

refcount: 1>
new_DM -- step: 17
1 1.00000
refcount: 1>
26
1 1: 50 1: 54 1: 50
InitMesh: MESH = 100 x 108 x 100 = 1080000

InitMesh: (bp) = 50 x 54 x 50 = 135000
ExtMesh (bp) on 0 = 122 x 130 x 122 = 1934920

dHmax(eV)
scf: 1 -540.014759 -540.111285 -540.111285 0.010102 -3.143146
0.088133
scf: 2 -540.111365 -540.111425 -540.111425 0.007905 -3.065478
0.060684
scf: 3 -540.111541 -540.111499 -540.111499 0.003177 -3.096699
0.002331
scf: 4 -540.111502 -540.111501 -540.111501 0.000289 -3.096322
0.002124
scf: 5 -540.111501 -540.111501 -540.111501 0.000058 -3.096911
0.001388
scf: 6 -540.111501 -540.111501 -540.111501 0.000003 -3.096961
0.001453
scf: 7 -540.111502 -540.111501 -540.111501 0.000200 -3.097139
0.001121
scf: 8 -540.111501 -540.111501 -540.111501 0.000006 -3.097128
0.001100
scf: 9 -540.111501 -540.111501 -540.111501 0.000028 -3.096858
0.000643

max |DM_out - DM_in| : 0.0000284249
max |H_out - H_in| (eV) : 0.0006433900

26
siesta: E_KS(eV) = -540.1115

1 0.267345 0.286453 -0.256375
2 -0.266449 -0.284180 0.254080
----------------------------------------
Tot 0.000896 0.002273 -0.002295
----------------------------------------
Max 0.286453
Res 0.269434 sqrt( Sum f_i^2 / 3N )
----------------------------------------

0.68 0.64 -0.71
(Free)E + p*V (eV/cell) -539.9417
Species: N
Atom Qatom Qorb
1 5.000 1.297 0.319 0.907 0.877 0.888 0.208 0.210 0.209
0.014 0.014 0.020 0.014 0.022
2 5.000 1.297 0.319 0.907 0.877 0.888 0.208 0.210 0.209
0.014 0.014 0.020 0.014 0.022
====================================
====================================

-1.32352814 1.92396073 -0.26273819 1 1 N
-1.96649950 1.23730596 0.35220000 1 2 N

7.429733 0.000000 0.000000
0.000000 7.550095 0.000000
0.000000 0.000000 7.356363

refcount: 1>
new_DM -- step: 18
1 1.00000
refcount: 1>
26
1 1: 50 1: 54 1: 50
InitMesh: MESH = 100 x 108 x 100 = 1080000
InitMesh: (bp) = 50 x 54 x 50 = 135000
ExtMesh (bp) on 0 = 122 x 130 x 122 = 1934920

dHmax(eV)
scf: 1 -540.144870 -540.112293 -540.112293 0.003365 -3.086638
0.029986
scf: 2 -540.112302 -540.112309 -540.112309 0.002650 -3.112894
0.021406
scf: 3 -540.112323 -540.112318 -540.112318 0.001065 -3.102312
0.001219
scf: 4 -540.112318 -540.112318 -540.112318 0.000052 -3.102235
0.000470

max |DM_out - DM_in| : 0.0000515514
max |H_out - H_in| (eV) : 0.0004695593

26
siesta: E_KS(eV) = -540.1123

1 -0.004241 -0.004192 0.003753
2 0.004527 0.004809 -0.004870
----------------------------------------
Tot 0.000286 0.000617 -0.001116
----------------------------------------
Max 0.004870
Res 0.004415 sqrt( Sum f_i^2 / 3N )
----------------------------------------

-0.01 -0.01 0.01
(Free)E + p*V (eV/cell) -540.1196
Species: N
Atom Qatom Qorb
1 5.000 1.300 0.318 0.907 0.877 0.889 0.207 0.208 0.208
0.014 0.014 0.020 0.014 0.022
2 5.000 1.300 0.318 0.907 0.877 0.889 0.207 0.208 0.208
0.014 0.014 0.020 0.014 0.022
outcoor: Relaxed atomic coordinates (Ang):

-1.32352814 1.92396073 -0.26273819 1 1 N
-1.96649950 1.23730596 0.35220000 1 2 N
coxmol: Writing XMOL coordinates into file n2.xyz
coceri: Writing CERIUS coordinates into file n2.xtl
siesta: Eigenvalues (eV):

ik is eps
1 1 -27.4050 -13.0100 -10.8249 -10.8248 -9.5249 -1.5069 -1.5067
11.7658 13.1931 13.5910
13.5912 16.4892 17.5644 17.5646 17.9400 17.9400 18.5903
26.8420 26.8421 33.4483
34.9342 34.9342 60.9426 69.3186 69.9635 69.9636
siesta: Fermi energy = -3.102235 eV
siesta: Program's energy decomposition (eV):

siesta: Ebs = -143.180050
siesta: Eions = 832.688440
siesta: Ena = 135.368753
siesta: Ekin = 357.114603
siesta: Enl = -63.520187
siesta: DEna = -2.715898
siesta: DUscf = 0.502246
siesta: DUext = 0.000000
siesta: Exc = -134.173394
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Eharris = -540.112318
siesta: Etot = -540.112318
siesta: FreeEng = -540.112318
siesta: Final energy (eV):

siesta: Band Struct. = -143.180050
siesta: Kinetic = 357.114603
siesta: Hartree = 489.303367
siesta: Ext. field = 0.000000
siesta: Exch.-corr. = -134.173394
siesta: Ion-electron = -1305.330898
siesta: Ion-ion = 52.974004
siesta: Total = -540.112318
siesta: Fermi = -3.102235
siesta: Stress tensor (static) (eV/Ang**3):

siesta: 0.000018 0.000008 -0.000007
siesta: 0.000008 0.000019 -0.000006
siesta: -0.000007 -0.000006 0.000016
siesta: Cell volume = 412.656570 Ang**3
siesta: Pressure (static):

siesta: Solid Molecule Units
siesta: -0.00000019 -0.00000012 Ry/Bohr**3
siesta: -0.00001764 -0.00001072 eV/Ang**3
siesta: -0.02825913 -0.01718032 kBar
(Free)E+ p_basis*V_orbitals = -539.579524
(Free)Eharris+ p_basis*V_orbitals = -539.579524
siesta: Electric dipole (a.u.) = -0.000029 -0.000031 0.000030

siesta: Electric dipole (Debye) = -0.000074 -0.000080 0.000075
cite: Please see "n2.bib" for an exhaustive BiBTeX file.

cite: Please clearly indicate Siesta version in published work: 4.1.5
cite: This calculation has made use of the following articles
cite: which are encouraged to be cited in a published work.
Primary SIESTA paper
DOI: www.doi.org/10.1088/0953-8984/14/11/302
timer: Elapsed wall time (sec) = 2464.479

timer: CPU execution times (sec):
Routine Calls Time/call Tot.time %

siesta 1 2458.067 2458.067 100.00
Setup 1 0.661 0.661 0.03
bands 1 0.000 0.000 0.00
KSV_init 1 0.000 0.000 0.00
IterGeom 18 136.523 2457.405 99.97
state_init 18 0.005 0.090 0.00
hsparse 18 0.000 0.002 0.00
overlap 18 0.005 0.083 0.00
Setup_H0 18 0.720 12.968 0.53
naefs 36 0.000 0.001 0.00
MolMec 36 0.000 0.000 0.00
kinefsm 36 0.002 0.085 0.00
nlefsm 36 0.008 0.301 0.01
DHSCF_Init 18 0.700 12.600 0.51
DHSCF1 18 0.045 0.802 0.03
INITMESH 18 0.000 0.000 0.00
DHSCF2 18 0.655 11.798 0.48
REMESH 18 0.069 1.245 0.05
REORD 818 0.002 1.378 0.06
PHION 18 0.328 5.902 0.24
COMM_BSC 1402 0.001 1.721 0.07
POISON 355 0.214 75.980 3.09
fft 710 0.099 69.968 2.85
IterSCF 301 7.668 2308.142 93.90
setup_H 319 7.235 2308.042 93.90
DHSCF 337 7.252 2444.046 99.43
DHSCF3 337 7.234 2437.892 99.18
rhoofd 337 0.031 10.542 0.43
XC 337 6.939 2338.503 95.14
GXC-CellXC 337 6.932 2336.018 95.03
cellXC 337 6.932 2336.012 95.03
fft3d 23590 0.020 461.783 18.79
vmat 337 0.022 7.421 0.30
compute_dm 301 0.000 0.051 0.00
diagon 301 0.000 0.049 0.00
r-eigvec 301 0.000 0.040 0.00
r-buildHS 301 0.000 0.001 0.00
rdiag 301 0.000 0.038 0.00
rdiag1 301 0.000 0.002 0.00
rdiag2 301 0.000 0.003 0.00
rdiag3 301 0.000 0.026 0.00
rdiag4 301 0.000 0.004 0.00
r-buildD 301 0.000 0.006 0.00
MIXER 283 0.000 0.005 0.00
PostSCF 18 7.566 136.196 5.54
DHSCF4 18 0.342 6.154 0.25
dfscf 18 0.301 5.426 0.22
overfsm 18 0.000 0.005 0.00
state_analysis 18 0.000 0.004 0.00
siesta_move 18 0.000 0.002 0.00
Analysis 1 0.000 0.000 0.00
siesta_analysis 1 0.000 0.000 0.00
optical 1 0.000 0.000 0.00
>> End of run: 26-OCT-2021 11:18:46

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Siesta Version : 4.1.

* Running in serial mode with MPI

reinit: Reading from standard input

Ground state valence configuration: 2s02 2p03

Valence configuration for pseudopotential generation:

atom: Called for N (Z = 7)

read_vps: Pseudopotential generation method:

xc_check: Exchange-correlation functional:

VLOCAL1: 99.0% of the norm of Vloc inside 20.347 Ry

KBgen: Kleinman-Bylander projectors:

KBgen: Total number of Kleinman-Bylander projectors: 16

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: Orbitals with angular momentum L= 1

SPLIT: Basis orbitals for state 2p

SPLIT: PAO cut-off radius determined from an

POLgen: Perturbative polarization orbital with L= 2

POLgen: Polarization orbital for state 2p

atm_pop: Valence configuration (for local Pseudopot. screening):

Vna: Cut-off radius for the neutral-atom potential: 4.850185

prinput: Basis input ----------------------------------------------------------

%block PAO.Basis # Define Basis set

coor: Atomic-coordinates input format = Cartesian coordinates

siesta: Atomic coordinates (Bohr) and species

siesta: Automatic unit cell vectors (Ang):

siesta: System type = molecule

initatomlists: Number of atoms, orbitals, and projectors: 2 26 32

coxmol: Writing XMOL coordinates into file n2.xyz

siesta: ******************** Simulation parameters ****************************

DM_history_depth set to one: no extrapolation allowed by default for geometry

* Orbital distribution balance (max,min): 26 26

siesta: k-grid: Number of k-points = 1

diag: Algorithm = D&C

************************ Begin: TS CHECKS AND WARNINGS ************************

outcoor: Atomic coordinates (Ang):

outcell: Unit cell vectors (Ang):

outcell: Cell vector modules (Ang) : 7.429733 7.550095 7.356363

InitMesh: MESH = 100 x 108 x 100 = 1080000

stepf: Fermi-Dirac step function

siesta: Program's energy decomposition (eV):

iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)

SCF Convergence by DM+H criterion

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) = -525.6219

siesta: E_KS - E_eggbox = -525.6219

siesta: Atomic forces (eV/Ang):

Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 10.33 11.76 9.51

mulliken: Atomic and Orbital Populations:

mulliken: Qtot = 10.000

outcoor: Atomic coordinates (Ang):

outcell: Unit cell vectors (Ang):

outcell: Cell vector modules (Ang) : 7.429733 7.550095 7.356363

InitMesh: MESH = 100 x 108 x 100 = 1080000

iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)

SCF Convergence by DM+H criterion

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) = -525.8324

siesta: Atomic forces (eV/Ang):

Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 11.06 12.60 10.17

mulliken: Atomic and Orbital Populations:

mulliken: Qtot = 10.000

outcoor: Atomic coordinates (Ang):

siesta: Simulation parameters ********

Begin: TS CHECKS AND WARNINGS