The pseudopotentials are good on bulk test (error<1 % )
but on dimer , that is very bad the distance between atom-atom
Experimnet value : Nb2 : 2.07 Ang
Tc2 : 2.1 Ang
is someone could help me , thnks a lot :-D
Li-Ger Chen , National Taiwan
University, physice
SIESTA 1.3 -- [Release] (30 Jul 2003)
Architecture : intel-nolibs
Compiler flags: ifort -tpp5 -O2 -w -mp -Vaxlib -O
SERIAL version
* Running in serial mode
>> Start of run: 9-APR-2005 4:23:56
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file ****************************
SystemName Nobium GGA Dimer bonding atoms:fcc with nolinear core correct
SystemLabel Nb2
# Output options
WriteCoorStep
WriteMullikenPop 1
WriteCoorXmol true
# Species and atoms
NumberOfSpecies 1
NumberOfAtoms 2
%block ChemicalSpeciesLabel
1 41 Nb.core
%endblock ChemicalSpeciesLabel
# Basis
PAO.EnergyShift 30 meV
PAO.BasisSize DZP
%block PS.lmax
Nb.core 3
%endblock PS.lmax
LatticeConstant 5 Ang
%block LatticeVectors
3.00000 0.000000 0.000000
0.00000 3.000000 0.000000
0.00000 0.000000 3.000000
%endblock LatticeVectors
KgridCutoff 15. Ang
xc.functional GGA # Exchange-correlation functional
xc.authors PBE # Exchange-correlation version
SpinPolarized true # Logical parameters are: yes or no
MeshCutoff 150. Ry # Mesh cutoff. real space mesh
# SCF options
MaxSCFIterations 50 # Maximum number of SCF iter
DM.MixingWeight 0.1 # New DM amount for next SCF cycle
DM.Tolerance 1.d-3 # Tolerance in maximum difference
# between input and output DM
DM.UseSaveDM true # to use continuation files
DM.NumberPulay 3
SolutionMethod diagon # OrderN or Diagon
ElectronicTemperature 300 K # Temp. for Fermi smearing
# MD options
MD.VariableCell true
MD.TypeOfRun cg # Type of dynamics:
MD.NumCGsteps 200 # Number of CG steps for
# coordinate optimization
MD.MaxCGDispl 0.2 Ang # Maximum atomic displacement
# in one CG step (Bohr)
MD.MaxForceTol 0.04 eV/Ang # Tolerance in the maximum
# Atomic coordinates
AtomicCoordinatesFormat Ang
AtomCoorFormatOut Ang
%block AtomicCoordinatesAndAtomicSpecies
0.00 0.00 0.00 1
1.00 0.00 0.00 1
%endblock AtomicCoordinatesAndAtomicSpecies
************************** End of input data file *****************************
reinit: -----------------------------------------------------------------------
reinit: System Name: Nobium GGA Dimer bonding atoms:fcc with nolinear core cor
reinit: -----------------------------------------------------------------------
reinit: System Label: Nb2
reinit: -----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Label: Nb.core Atomic number: 41
Ground state valence configuration: 5s01 4d04
Reading pseudopotential information in formatted form from Nb.core.psf
relmxkb: Read Max KB Ang. Momentum= 3 for species Nb.core
<basis_specs>
===============================================================================
Nb.core Z= 41 Mass= 92.910 Charge= 0.0000
Lmxo=2 Lmxkb=3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=5
n=1 nzeta=2 polorb=1
vcte: 0.0000
rinn: 0.0000
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=5
L=2 Nsemic=0 Cnfigmx=4
n=1 nzeta=2 polorb=0
vcte: 0.0000
rinn: 0.0000
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 Nb (Z = 41)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
read_vps: Pseudopotential generated from a relativistic atomic calculation
read_vps: There are spin-orbit pseudopotentials available
read_vps: Spin-orbit interaction is not included in this calculation
read_vps: Valence configuration (pseudopotential and basis set generation):
5s( 1.00) rc: 2.65
5p( 0.00) rc: 3.19
4d( 4.00) rc: 2.09
4f( 0.00) rc: 1.99
Total valence charge: 5.00000
read_vps: Pseudopotential includes a core correction:
read_vps: Pseudo-core for xc-correction
comcore: Pseudo-core radius Rcore= 4.947665
xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r= 3.8054
V l=1 = -2*Zval/r beyond r= 3.8054
V l=2 = -2*Zval/r beyond r= 3.8054
V l=3 = -2*Zval/r beyond r= 3.8054
All V_l potentials equal beyond r= 3.1547
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 3.8054
VLOCAL1: 99.0% of the norm of Vloc inside 4.362 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 9.940 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.75809
atom: Maximum radius for r*vlocal+2*Zval: 3.31650
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 4.000474 el= -0.291586 Ekb= 2.812752 kbcos= 0.288268
l= 1 rc= 4.101748 el= -0.081565 Ekb= 1.473694 kbcos= 0.277103
l= 2 rc= 3.805366 el= -0.224243 Ekb= -4.188989 kbcos= -0.552596
l= 3 rc= 4.258486 el= 0.003043 Ekb= -3.248155 kbcos= -0.021910
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 5s
SPLIT: PAO cut-off radius determinated from an
SPLIT: energy shift= 0.002205 Ry
izeta = 1
lambda = 1.000000
rc = 9.596722
energy = -0.289391
kinetic = 0.200820
potential(screened) = -0.490211
potential(ionic) = -2.817382
izeta = 2
rmatch = 7.663126
splitnorm = 0.150000
energy = -0.255341
kinetic = 0.320901
potential(screened) = -0.576243
potential(ionic) = -3.056852
SPLIT: Orbitals with angular momentum L= 2
SPLIT: Basis orbitals for state 4d
SPLIT: PAO cut-off radius determinated from an
SPLIT: energy shift= 0.002205 Ry
izeta = 1
lambda = 1.000000
rc = 7.663126
energy = -0.222087
kinetic = 3.031597
potential(screened) = -3.253685
potential(ionic) = -6.131844
izeta = 2
rmatch = 4.153342
splitnorm = 0.150000
energy = -0.109569
kinetic = 4.232679
potential(screened) = -4.342247
potential(ionic) = -7.386360
POLgen: Perturbative polarization orbital with L= 1
POLgen: Polarization orbital for state 5s
izeta = 1
rc = 9.596722
energy = -0.095454
kinetic = 0.367055
potential(screened) = -0.462508
potential(ionic) = -2.660973
atom: Total number of Sankey-type orbitals: 15
atm_pop: Valence configuration(local Pseudopot. screening):
5s(
5p(
4d(
Vna: chval, zval: 5.00000 5.00000
Vna: Cut-off radius for the neutral-atom potential: 9.596722
atom: _________________________________________________________________________
prinput: Basis input ----------------------------------------------------------
PAO.BasisType split
%block ChemicalSpeciesLabel
1 41 Nb.core # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
Nb.core 2 # Species label, number of l-shells
n=5 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
9.597 7.663
1.000 1.000
n=4 2 2 # n, l, Nzeta
7.663 4.153
1.000 1.000
%endblock PAO.Basis
prinput: ----------------------------------------------------------------------
siesta: ******************** Simulation parameters ****************************
siesta:
siesta: The following are some of the parameters of the simulation.
siesta: A complete list of the parameters used, including defect values,
siesta: can be found in file out.fdf
siesta:
coor: Atomic-coordinates input format = Cartesian coordinates
coor: (in Angstroms)
redata: Number of spin components = 2
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: Mesh Cutoff = 150.0000 Ry
redata: Net charge of the system = 0.0000 |e|
redata: Max. number of SCF Iter = 50
redata: One Pulay mixing every = 3 iterations
redata: Mix DM in first SCF step ? = F
redata: Write Pulay info on disk? = F
redata: New DM Mixing Weight = 0.1000
redata: No kicks to SCF
redata: DM Mixing Weight for Kicks = 0.5000
redata: DM Tolerance for SCF = 0.001000
redata: Antiferro initial spin density = F
redata: Use continuation files for DM = T
redata: Neglect nonoverlap interactions = F
redata: Method of Calculation = Diagonalization
redata: Divide and Conquer = F
redata: Electronic Temperature = 0.0019 Ry
redata: Fix the spin of the system = F
redata: Dynamics option = CG coord. optimization
redata: Variable cell = T
redata: Use continuation files for CG = F
redata: Maximum number of CG moves = 200
redata: Max atomic displ per move = 0.3779 Bohr
redata: Force tolerance = 0.0016 Ry/Bohr
redata: Stress tolerance = 1.0000 GPa
redata: ***********************************************************************
siesta: Atomic coordinates (Bohr) and species
siesta: 0.00000 0.00000 0.00000 1 1
siesta: 1.88973 0.00000 0.00000 1 2
initatomlists: Number of atoms, orbitals, and projectors: 2 30 32
siesta: System type = molecule
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 22.500 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 2 x 2 x 2 = 8
superc: Number of atoms, orbitals, and projectors: 16 240 256
* Maximum dynamic memory allocated = 1 MB
siesta: ==============================
Begin CG move = 0
==============================
outcoor: Atomic coordinates (Ang):
0.00000000 0.00000000 0.00000000 1 Nb.cor 1
1.00000000 0.00000000 0.00000000 1 Nb.cor 2
superc: Internal auxiliary supercell: 2 x 2 x 2 = 8
superc: Number of atoms, orbitals, and projectors: 16 240 256
outcell: Unit cell vectors (Ang):
15.000000 0.000000 0.000000
0.000000 15.000000 0.000000
0.000000 0.000000 15.000000
outcell: Cell vector modules (Ang) : 15.000000 15.000000 15.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3375.0000
iodm: Reading Density Matrix from files
InitMesh: MESH = 120 x 120 x 120 = 1728000
InitMesh: Mesh cutoff (required, used) = 150.000 176.881 Ry
* Maximum dynamic memory allocated = 112 MB
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Eions = 385.521985
siesta: Ena = 105.894090
siesta: Ekin = 410.132362
siesta: Enl = -206.538825
siesta: DEna = -27.561338
siesta: DUscf = 11.247384
siesta: DUext = 0.000000
siesta: Exc = -576.401096
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Eharris = -678.663741
siesta: Etot = -668.749408
siesta: FreeEng = -668.749408
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -678.6637 -668.7494 -668.7494 0.3400 -6.1794
timer: Routine,Calls,Time,% = IterSCF 1 16.390 91.00
siesta: 2 -688.3287 -670.5225 -670.5225 0.6014 -0.0057
siesta: 3 -675.5660 -671.2390 -671.2392 0.1224 -2.7391
siesta: 4 -675.6205 -671.8183 -671.8183 0.0804 -2.1315
siesta: 5 -675.6432 -671.9770 -671.9770 0.0784 -3.0578
siesta: 6 -675.5582 -674.7253 -674.7253 0.0351 -2.7682
siesta: 7 -675.5547 -674.9269 -674.9269 0.0278 -2.6747
siesta: 8 -675.5526 -675.0760 -675.0760 0.0218 -2.6002
siesta: 9 -675.5471 -675.2954 -675.2954 0.0058 -2.5009
siesta: 10 -675.5470 -675.3496 -675.3496 0.0039 -2.5056
siesta: 11 -675.5467 -675.5428 -675.5428 0.0005 -2.5464
siesta: E_KS(eV) = -675.5452
siesta: E_KS - E_eggbox = -675.5452
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.012829 0.000004 0.000005
----------------------------------------
Max 105.067383
Res 60.656979 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 105.067383 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.161 0.086 0.035 0.283 0.247 0.035 0.174 0.420
0.217 0.197 0.420 0.158 0.045 0.045 -0.023
2 2.500 0.161 0.086 0.035 0.283 0.247 0.035 0.174 0.420
0.217 0.197 0.420 0.158 0.045 0.045 -0.023
mulliken: Qtot = 5.000
mulliken: Spin DOWN
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.161 0.086 0.035 0.283 0.247 0.035 0.174 0.420
0.217 0.197 0.420 0.158 0.045 0.045 -0.023
2 2.500 0.161 0.086 0.035 0.283 0.247 0.035 0.174 0.420
0.217 0.197 0.420 0.158 0.045 0.045 -0.023
mulliken: Qtot = 5.000
cgvc: No target stress found, assuming hydrostatic MD.TargetPressure.
cgvc: Target stress (kBar)
cgvc: 0.000 0.000 0.000
cgvc: 0.000 0.000 0.000
cgvc: 0.000 0.000 0.000
* Maximum dynamic memory allocated = 112 MB
siesta: ==============================
Begin CG move = 1
==============================
outcoor: Atomic coordinates (Ang):
-0.14082081 0.00000000 0.00000000 1 Nb.cor 1
1.14640504 0.00000000 0.00000000 1 Nb.cor 2
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 22.500 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 2 x 2 x 2 = 8
superc: Number of atoms, orbitals, and projectors: 16 240 256
outcell: Unit cell vectors (Ang):
15.084021 0.000000 0.000000
0.000000 15.000000 0.000000
0.000000 0.000000 15.000000
outcell: Cell vector modules (Ang) : 15.084021 15.000000 15.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3393.9049
InitMesh: MESH = 120 x 120 x 120 = 1728000
InitMesh: Mesh cutoff (required, used) = 150.000 174.916 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -689.2684 -686.0979 -686.0979 0.2484 -1.4378
siesta: 2 -694.9197 -684.0550 -684.0550 0.3240 -4.5019
siesta: 3 -688.1771 -686.4541 -686.4541 0.0760 -3.2886
siesta: 4 -687.9926 -686.5855 -686.5855 0.0569 -2.8410
siesta: 5 -687.9473 -687.1957 -687.1957 0.0407 -2.8656
siesta: 6 -687.8369 -687.6292 -687.6292 0.0062 -2.4388
siesta: 7 -687.8369 -687.6375 -687.6375 0.0055 -2.4563
siesta: 8 -687.8365 -687.7442 -687.7442 0.0030 -2.4467
siesta: 9 -687.8363 -687.7811 -687.7811 0.0029 -2.4481
siesta: 10 -687.8362 -687.8287 -687.8287 0.0011 -2.4328
siesta: 11 -687.8362 -687.8291 -687.8291 0.0008 -2.4345
siesta: E_KS(eV) = -687.8297
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.000007 0.000000 0.000005
----------------------------------------
Max 5.301979
Res 3.061097 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 5.301979 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.155 0.026 0.152 0.429 0.344 0.152 0.175 0.315
0.071 0.103 0.315 0.166 0.033 0.033 0.030
2 2.500 0.155 0.026 0.152 0.429 0.344 0.152 0.175 0.315
0.071 0.103 0.315 0.166 0.033 0.033 0.030
mulliken: Qtot = 5.000
mulliken: Spin DOWN
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.155 0.026 0.152 0.429 0.344 0.152 0.175 0.315
0.071 0.103 0.315 0.166 0.033 0.033 0.030
2 2.500 0.155 0.026 0.152 0.429 0.344 0.152 0.175 0.315
0.071 0.103 0.315 0.166 0.033 0.033 0.030
mulliken: Qtot = 5.000
* Maximum dynamic memory allocated = 112 MB
siesta: ==============================
Begin CG move = 2
==============================
outcoor: Atomic coordinates (Ang):
-0.34466137 0.00000000 0.00000001 1 Nb.cor 1
1.35822068 0.00000001 0.00000001 1 Nb.cor 2
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 22.500 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 2 x 2 x 2 = 8
superc: Number of atoms, orbitals, and projectors: 16 240 256
outcell: Unit cell vectors (Ang):
15.204021 0.000000 0.000000
0.000000 15.000001 0.000000
0.000000 0.000000 15.000001
outcell: Cell vector modules (Ang) : 15.204021 15.000001 15.000001
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3420.9049
InitMesh: MESH = 120 x 120 x 120 = 1728000
InitMesh: Mesh cutoff (required, used) = 150.000 172.166 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -686.9757 -683.0006 -683.0006 1.9403 -1.1419
siesta: 2 -705.4307 -673.3916 -673.4812 2.0060-10.3269
siesta: 3 -688.7846 -681.8204 -681.8204 1.0136 -5.0704
siesta: 4 -686.4502 -682.8863 -682.8863 0.7210 -4.0338
siesta: 5 -686.1836 -683.3455 -683.3455 0.5043 -1.6340
siesta: 6 -685.3574 -683.6053 -683.6771 0.4846 -2.2862
siesta: 7 -685.3566 -683.6557 -683.7279 0.4207 -3.2272
siesta: 8 -685.1380 -683.8204 -683.8206 0.3374 -3.0105
siesta: 9 -685.4410 -684.1670 -684.1712 0.3426 -2.2613
siesta: 10 -685.2786 -684.2322 -684.3039 0.3266 -2.4158
siesta: 11 -685.2345 -684.3168 -684.3885 0.2770 -3.3023
siesta: 12 -685.0925 -684.4327 -684.4330 0.2254 -3.1686
siesta: 13 -685.0183 -684.6019 -684.6053 0.2312 -2.7112
siesta: 14 -684.8984 -684.6652 -684.7407 0.1692 -2.8309
siesta: 15 -684.9737 -684.7794 -684.8725 0.1223 -3.0822
siesta: 16 -684.9046 -684.7665 -684.7864 0.0797 -3.0074
siesta: 17 -684.8862 -684.7494 -684.7974 0.0623 -2.9841
siesta: 18 -684.8503 -684.7286 -684.7876 0.0585 -2.9070
siesta: 19 -684.8811 -684.8017 -684.8960 0.0475 -2.9818
siesta: 20 -684.8601 -684.8246 -684.8869 0.0128 -2.9512
siesta: 21 -684.8586 -684.8310 -684.9097 0.0085 -2.9473
siesta: 22 -684.8599 -684.8629 -684.9431 0.0062 -2.9425
siesta: 23 -684.8583 -684.8643 -684.9432 0.0032 -2.9402
siesta: 24 -684.8583 -684.8636 -684.9442 0.0028 -2.9409
siesta: 25 -684.8581 -684.8590 -684.9395 0.0006 -2.9450
siesta: E_KS(eV) = -684.8589
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.000046 0.000000 0.000000
----------------------------------------
Max 9.628684
Res 5.559110 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 9.628684 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.274 0.018 0.310 0.411 0.349 0.310 0.225 0.191
0.004 0.042 0.191 0.118 -0.001 -0.001 0.060
2 2.500 0.274 0.018 0.310 0.411 0.349 0.310 0.225 0.191
0.004 0.042 0.191 0.118 -0.001 -0.001 0.060
mulliken: Qtot = 5.000
mulliken: Spin DOWN
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.274 0.018 0.310 0.411 0.349 0.310 0.225 0.191
0.004 0.042 0.191 0.118 -0.001 -0.001 0.060
2 2.500 0.274 0.018 0.310 0.411 0.349 0.310 0.225 0.191
0.004 0.042 0.191 0.118 -0.001 -0.001 0.060
mulliken: Qtot = 5.000
* Maximum dynamic memory allocated = 112 MB
siesta: ==============================
Begin CG move = 3
==============================
outcoor: Atomic coordinates (Ang):
-0.21211164 0.00000000 0.00000000 1 Nb.cor 1
1.22049937 0.00000000 0.00000001 1 Nb.cor 2
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 22.500 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 2 x 2 x 2 = 8
superc: Number of atoms, orbitals, and projectors: 16 240 256
outcell: Unit cell vectors (Ang):
15.126205 0.000000 0.000000
0.000000 15.000000 0.000000
0.000000 0.000000 15.000000
outcell: Cell vector modules (Ang) : 15.126205 15.000000 15.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3403.3962
InitMesh: MESH = 120 x 120 x 120 = 1728000
InitMesh: Mesh cutoff (required, used) = 150.000 173.942 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -688.0451 -685.8537 -685.9344 0.1250 -3.3815
siesta: 2 -690.0621 -686.8743 -686.8743 3.1759 -0.9116
siesta: 3 -687.8215 -686.0866 -686.1232 0.1100 -3.1489
siesta: 4 -687.5715 -686.7082 -686.7082 0.0567 -2.4282
siesta: 5 -687.5601 -686.7820 -686.7820 0.0583 -2.4537
siesta: 6 -687.5344 -687.4550 -687.4551 0.0455 -2.4176
siesta: 7 -687.5339 -687.4852 -687.4854 0.0403 -2.4052
siesta: 8 -687.5309 -687.5515 -687.5517 0.0045 -2.3130
siesta: 9 -687.5308 -687.5441 -687.5446 0.0032 -2.3202
siesta: 10 -687.5307 -687.5304 -687.5308 0.0010 -2.3347
siesta: E_KS(eV) = -687.5311
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.000003 -0.000001 -0.000003
----------------------------------------
Max 7.084772
Res 4.090394 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 7.084772 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.155 0.017 0.217 0.471 0.382 0.217 0.202 0.263
0.028 0.064 0.263 0.137 0.021 0.021 0.043
2 2.500 0.155 0.017 0.217 0.471 0.382 0.217 0.202 0.263
0.028 0.064 0.263 0.137 0.021 0.021 0.043
mulliken: Qtot = 5.000
mulliken: Spin DOWN
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.155 0.017 0.217 0.471 0.382 0.217 0.202 0.263
0.028 0.064 0.263 0.137 0.021 0.021 0.043
2 2.500 0.155 0.017 0.217 0.471 0.382 0.217 0.202 0.263
0.028 0.064 0.263 0.137 0.021 0.021 0.043
mulliken: Qtot = 5.000
cgvc: Finished line minimization 1. Mean atomic displacement = 0.4014
* Maximum dynamic memory allocated = 112 MB
siesta: ==============================
Begin CG move = 4
==============================
outcoor: Atomic coordinates (Ang):
-0.38148070 -0.00000003 0.00000021 1 Nb.cor 1
1.35772839 -0.00000034 -0.00000101 1 Nb.cor 2
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 21.973 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 3 x 2 x 2 = 12
superc: Number of atoms, orbitals, and projectors: 24 360 384
outcell: Unit cell vectors (Ang):
14.648579 0.000000 0.000000
0.000000 15.000404 0.000000
0.000000 0.000000 15.000404
outcell: Cell vector modules (Ang) : 14.648579 15.000404 15.000404
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3296.1080
InitMesh: MESH = 108 x 120 x 120 = 1555200
InitMesh: Mesh cutoff (required, used) = 150.000 150.231 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -686.1383 -683.4527 -683.4531 0.4256 -1.4587
siesta: 2 -691.1783 -681.6737 -681.7507 0.4869 -6.2352
siesta: 3 -685.5323 -683.7577 -683.7577 0.2385 -3.7867
siesta: 4 -684.9250 -683.9021 -683.9021 0.1753 -3.2971
siesta: 5 -684.5988 -684.0470 -684.0480 0.1748 -2.8881
siesta: 6 -684.7094 -684.0329 -684.1214 0.1436 -3.1482
siesta: 7 -684.7095 -684.2301 -684.2449 0.2080 -2.7874
siesta: 8 -684.5197 -684.3817 -684.4545 0.1073 -2.9967
siesta: 9 -684.5690 -684.3845 -684.4819 0.0952 -3.1216
siesta: 10 -684.5116 -684.3952 -684.4425 0.0241 -3.0637
siesta: 11 -684.5016 -684.4297 -684.5121 0.0513 -3.0199
siesta: 12 -684.5449 -684.4756 -684.5727 0.0652 -3.0843
siesta: 13 -684.5118 -684.4977 -684.5573 0.0138 -3.0468
siesta: 14 -684.5066 -684.4963 -684.5784 0.0012 -3.0404
siesta: 15 -684.5072 -684.4947 -684.5815 0.0023 -3.0437
siesta: 16 -684.5067 -684.4949 -684.5810 0.0009 -3.0446
siesta: E_KS(eV) = -684.4960
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.043388 0.000001 -0.000010
----------------------------------------
Max 9.417969
Res 5.424956 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 9.417969 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.293 0.021 0.320 0.397 0.340 0.320 0.227 0.182
0.003 0.042 0.182 0.119 -0.002 -0.002 0.059
2 2.500 0.293 0.021 0.320 0.397 0.340 0.320 0.227 0.182
0.003 0.042 0.182 0.119 -0.002 -0.002 0.059
mulliken: Qtot = 5.000
mulliken: Spin DOWN
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.293 0.021 0.320 0.397 0.340 0.320 0.227 0.182
0.003 0.042 0.182 0.119 -0.002 -0.002 0.059
2 2.500 0.293 0.021 0.320 0.397 0.340 0.320 0.227 0.182
0.003 0.042 0.182 0.119 -0.002 -0.002 0.059
mulliken: Qtot = 5.000
* Maximum dynamic memory allocated = 112 MB
siesta: ==============================
Begin CG move = 5
==============================
outcoor: Atomic coordinates (Ang):
0.62668284 0.00000016 -0.00000089 1 Nb.cor 1
0.51720429 0.00000143 0.00000429 1 Nb.cor 2
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 22.497 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 2 x 2 x 2 = 8
superc: Number of atoms, orbitals, and projectors: 16 240 256
outcell: Unit cell vectors (Ang):
17.136649 0.000001 0.000000
0.000001 14.998301 -0.000001
0.000000 -0.000001 14.998300
outcell: Cell vector modules (Ang) : 17.136649 14.998301 14.998300
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3854.8722
siesta: WARNING: Atoms 1 2 too close: rij = 0.109479 Ang
siesta: WARNING: Atoms 3 4 too close: rij = 0.109479 Ang
siesta: WARNING: Atoms 5 6 too close: rij = 0.109479 Ang
siesta: WARNING: Atoms 7 8 too close: rij = 0.109479 Ang
siesta: WARNING: Atoms 9 10 too close: rij = 0.109479 Ang
siesta: WARNING: Atoms 11 12 too close: rij = 0.109479 Ang
siesta: WARNING: Atoms 13 14 too close: rij = 0.109479 Ang
siesta: WARNING: Atoms 15 16 too close: rij = 0.109479 Ang
InitMesh: MESH = 128 x 120 x 120 = 1843200
InitMesh: Mesh cutoff (required, used) = 150.000 154.195 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 1857.8508 2004.4761 2004.3895 15.1637 -5.6183
siesta: 2 1896.4883 1897.5434 1897.5434 3.1792 -1.3999
siesta: 3 1894.6104 1884.8656 1884.8656 1.7760 -5.2819
siesta: 4 1896.5577 1902.8337 1902.8337 5.6004 -2.6003
siesta: 5 1896.5241 1898.5360 1898.5360 0.4133 -2.3634
siesta: 6 1896.5255 1897.7646 1897.7646 0.0552 -2.2240
siesta: 7 1896.5259 1897.0614 1897.0614 0.0418 -2.0336
siesta: 8 1896.5249 1896.7334 1896.7334 0.0320 -1.9520
siesta: 9 1896.5247 1896.5734 1896.5734 0.0134 -1.9692
siesta: 10 1896.5247 1896.5189 1896.5189 0.0119 -1.9531
siesta: 11 1896.5246 1896.4528 1896.4528 0.0104 -1.9365
siesta: 12 1896.5246 1896.4366 1896.4366 0.0100 -1.9349
siesta: 13 1896.5247 1896.4409 1896.4409 0.0099 -1.9383
siesta: 14 1896.5247 1896.5025 1896.5025 0.0093 -1.9566
siesta: 15 1896.5247 1896.5547 1896.5547 0.0077 -1.9696
siesta: 16 1896.5247 1896.5696 1896.5696 0.0036 -1.9679
siesta: 17 1896.5247 1896.5484 1896.5484 0.0026 -1.9616
siesta: 18 1896.5247 1896.5045 1896.5045 0.0020 -1.9509
siesta: 19 1896.5247 1896.5002 1896.5002 0.0021 -1.9504
siesta: 20 1896.5247 1896.5052 1896.5052 0.0025 -1.9534
siesta: 21 1896.5247 1896.5138 1896.5138 0.0025 -1.9560
siesta: 22 1896.5247 1896.5348 1896.5348 0.0018 -1.9614
siesta: 23 1896.5247 1896.5364 1896.5364 0.0010 -1.9611
siesta: E_KS(eV) = 1896.5294
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.014104 -0.000001 -0.000007
----------------------------------------
Max29804.423825
Res17207.588067 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max29804.423825 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.000 0.001 -0.330 -0.078 -0.086 -0.330 -0.101 0.816
0.578 0.585 0.816 0.599 0.014 0.014 0.002
2 2.500 0.000 0.001 -0.330 -0.078 -0.086 -0.330 -0.101 0.816
0.578 0.585 0.816 0.599 0.014 0.014 0.002
mulliken: Qtot = 5.000
mulliken: Spin DOWN
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.000 0.001 -0.330 -0.078 -0.086 -0.330 -0.101 0.816
0.578 0.585 0.816 0.599 0.014 0.014 0.002
2 2.500 0.000 0.001 -0.330 -0.078 -0.086 -0.330 -0.101 0.816
0.578 0.585 0.816 0.599 0.014 0.014 0.002
mulliken: Qtot = 5.000
cgvc: Finished line minimization 2. Mean atomic displacement = 0.4456
* Maximum dynamic memory allocated = 117 MB
siesta: ==============================
Begin CG move = 6
==============================
outcoor: Atomic coordinates (Ang):
0.38584868 0.00000011 -0.00000068 1 Nb.cor 1
0.72219638 0.00000106 0.00000318 1 Nb.cor 2
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 22.498 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 2 x 2 x 2 = 8
superc: Number of atoms, orbitals, and projectors: 16 240 256
outcell: Unit cell vectors (Ang):
16.605348 0.000000 0.000000
0.000000 14.998750 0.000000
0.000000 0.000000 14.998749
outcell: Cell vector modules (Ang) : 16.605348 14.998750 14.998749
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3735.5805
siesta: WARNING: Atoms 1 2 too close: rij = 0.336348 Ang
siesta: WARNING: Atoms 3 4 too close: rij = 0.336348 Ang
siesta: WARNING: Atoms 5 6 too close: rij = 0.336348 Ang
siesta: WARNING: Atoms 7 8 too close: rij = 0.336348 Ang
siesta: WARNING: Atoms 9 10 too close: rij = 0.336348 Ang
siesta: WARNING: Atoms 11 12 too close: rij = 0.336348 Ang
siesta: WARNING: Atoms 13 14 too close: rij = 0.336348 Ang
siesta: WARNING: Atoms 15 16 too close: rij = 0.336348 Ang
InitMesh: MESH = 128 x 120 x 120 = 1843200
InitMesh: Mesh cutoff (required, used) = 150.000 164.220 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -224.0905 -127.9130 -127.9130 13.3842-18.9855
siesta: 2 -207.1614 -204.9799 -204.9799 1.3904 -1.8665
siesta: 3 -206.8153 -200.9815 -200.9815 0.4040 -1.4523
siesta: 4 -206.8067 -206.3344 -206.3344 0.5313 -1.2540
siesta: 5 -206.7831 -207.0678 -207.0678 0.0513 -2.0230
siesta: 6 -206.7831 -207.0608 -207.0608 0.0409 -2.0279
siesta: 7 -206.7756 -206.7653 -206.7653 0.0019 -1.7984
siesta: 8 -206.7756 -206.7651 -206.7651 0.0013 -1.7975
siesta: 9 -206.7756 -206.7657 -206.7657 0.0011 -1.7976
siesta: 10 -206.7756 -206.7710 -206.7710 0.0003 -1.8003
siesta: E_KS(eV) = -206.7716
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.024474 -0.000003 -0.000003
----------------------------------------
Max 2540.815521
Res 1466.933460 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2540.815521 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 -0.002 0.004 -0.271 -0.068 -0.028 -0.271 0.051 0.735
0.568 0.528 0.735 0.447 0.037 0.037 0.001
2 2.500 -0.002 0.004 -0.271 -0.068 -0.028 -0.271 0.051 0.735
0.568 0.528 0.735 0.447 0.037 0.037 0.001
mulliken: Qtot = 5.000
mulliken: Spin DOWN
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 -0.002 0.004 -0.271 -0.068 -0.028 -0.271 0.051 0.735
0.568 0.528 0.735 0.447 0.037 0.037 0.001
2 2.500 -0.002 0.004 -0.271 -0.068 -0.028 -0.271 0.051 0.735
0.568 0.528 0.735 0.447 0.037 0.037 0.001
mulliken: Qtot = 5.000
* Maximum dynamic memory allocated = 117 MB
siesta: ==============================
Begin CG move = 7
==============================
outcoor: Atomic coordinates (Ang):
0.15918252 0.00000006 -0.00000046 1 Nb.cor 1
0.91304460 0.00000069 0.00000207 1 Nb.cor 2
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 22.499 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 2 x 2 x 2 = 8
superc: Number of atoms, orbitals, and projectors: 16 240 256
outcell: Unit cell vectors (Ang):
16.074048 0.000000 0.000000
0.000000 14.999199 0.000000
0.000000 0.000000 14.999199
outcell: Cell vector modules (Ang) : 16.074048 14.999199 14.999199
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3616.2745
InitMesh: MESH = 120 x 120 x 120 = 1728000
InitMesh: Mesh cutoff (required, used) = 150.000 154.033 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -645.5968 -568.5262 -568.5262 4.0757 -7.2887
siesta: 2 -668.0690 -599.6895 -599.6895 12.9220 2.3526
siesta: 3 -629.6596 -583.4780 -583.5497 3.1151 -4.2092
siesta: 4 -628.3079 -607.5698 -607.5703 1.2220 -0.8431
siesta: 5 -623.5392 -609.8618 -609.8619 1.0131 -1.7895
siesta: 6 -619.4234 -612.3077 -612.3077 0.7731 -3.3812
siesta: 7 -619.3681 -612.7833 -612.7833 0.6721 -3.2189
siesta: 8 -619.2272 -616.5521 -616.5521 0.2173 -3.1841
siesta: 9 -619.2248 -617.1964 -617.1964 0.1856 -3.2120
siesta: 10 -619.1753 -618.9500 -618.9501 0.0211 -3.2201
siesta: 11 -619.1658 -619.0315 -619.0315 0.0177 -3.1508
siesta: 12 -619.1635 -619.0406 -619.0406 0.0140 -3.1005
siesta: 13 -619.1635 -619.0296 -619.0296 0.0119 -3.0944
siesta: 14 -619.1634 -619.0346 -619.0347 0.0093 -3.0894
siesta: 15 -619.1633 -619.1523 -619.1523 0.0021 -3.0815
siesta: 16 -619.1633 -619.1623 -619.1623 0.0019 -3.0785
siesta: 17 -619.1633 -619.1656 -619.1657 0.0015 -3.0765
siesta: 18 -619.1633 -619.1606 -619.1606 0.0009 -3.0763
siesta: E_KS(eV) = -619.1584
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.000082 -0.000012 -0.000015
----------------------------------------
Max 405.476737
Res 234.102079 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 405.476737 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.103 0.145 0.037 0.099 0.142 0.037 0.226 0.390
0.401 0.310 0.390 0.127 0.074 0.074 -0.053
2 2.500 0.103 0.145 0.037 0.099 0.142 0.037 0.226 0.390
0.401 0.310 0.390 0.127 0.074 0.074 -0.053
mulliken: Qtot = 5.000
mulliken: Spin DOWN
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.103 0.145 0.037 0.099 0.142 0.037 0.226 0.390
0.401 0.310 0.390 0.127 0.074 0.074 -0.053
2 2.500 0.103 0.145 0.037 0.099 0.142 0.037 0.226 0.390
0.401 0.310 0.390 0.127 0.074 0.074 -0.053
mulliken: Qtot = 5.000
* Maximum dynamic memory allocated = 117 MB
siesta: ==============================
Begin CG move = 8
==============================
outcoor: Atomic coordinates (Ang):
-0.05331562 0.00000002 -0.00000025 1 Nb.cor 1
1.08974896 0.00000032 0.00000096 1 Nb.cor 2
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 22.499 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 2 x 2 x 2 = 8
superc: Number of atoms, orbitals, and projectors: 16 240 256
outcell: Unit cell vectors (Ang):
15.542748 0.000000 0.000000
0.000000 14.999648 0.000000
0.000000 0.000000 14.999648
outcell: Cell vector modules (Ang) : 15.542748 14.999648 14.999648
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3496.9542
InitMesh: MESH = 120 x 120 x 120 = 1728000
InitMesh: Mesh cutoff (required, used) = 150.000 164.744 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -688.6385 -679.8392 -679.8392 0.2917 -1.5519
siesta: 2 -701.5579 -675.8974 -675.8974 0.4877 -8.2788
siesta: 3 -686.1673 -681.2974 -681.2974 0.1311 -4.7582
siesta: 4 -685.8385 -681.4793 -681.4793 0.1160 -4.3022
siesta: 5 -685.6568 -683.3309 -683.3309 0.0820 -3.9121
siesta: 6 -685.1232 -684.7827 -684.7827 0.0141 -3.0641
siesta: 7 -685.1252 -684.7290 -684.7290 0.0126 -3.2042
siesta: 8 -685.1219 -684.9330 -684.9330 0.0071 -3.1371
siesta: 9 -685.1214 -685.0693 -685.0693 0.0047 -3.1416
siesta: 10 -685.1214 -685.0728 -685.0728 0.0042 -3.1464
siesta: 11 -685.1211 -685.0455 -685.0455 0.0027 -3.1393
siesta: 12 -685.1209 -685.0435 -685.0435 0.0019 -3.1251
siesta: 13 -685.1208 -685.0532 -685.0532 0.0017 -3.1107
siesta: 14 -685.1208 -685.0714 -685.0714 0.0017 -3.1043
siesta: 15 -685.1208 -685.0868 -685.0868 0.0015 -3.1030
siesta: 16 -685.1208 -685.1005 -685.1005 0.0010 -3.1065
siesta: E_KS(eV) = -685.1046
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.000042 -0.000011 -0.000012
----------------------------------------
Max 37.042151
Res 21.386284 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 37.042151 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.157 0.046 0.089 0.369 0.301 0.089 0.165 0.369
0.131 0.146 0.369 0.178 0.041 0.041 0.007
2 2.500 0.157 0.046 0.089 0.369 0.301 0.089 0.165 0.369
0.131 0.146 0.369 0.178 0.041 0.041 0.007
mulliken: Qtot = 5.000
mulliken: Spin DOWN
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.157 0.046 0.089 0.369 0.301 0.089 0.165 0.369
0.131 0.146 0.369 0.178 0.041 0.041 0.007
2 2.500 0.157 0.046 0.089 0.369 0.301 0.089 0.165 0.369
0.131 0.146 0.369 0.178 0.041 0.041 0.007
mulliken: Qtot = 5.000
* Maximum dynamic memory allocated = 117 MB
siesta: ==============================
Begin CG move = 9
==============================
outcoor: Atomic coordinates (Ang):
-0.25164575 -0.00000003 -0.00000004 1 Nb.cor 1
1.25230946 -0.00000006 -0.00000014 1 Nb.cor 2
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 22.500 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 2 x 2 x 2 = 8
superc: Number of atoms, orbitals, and projectors: 16 240 256
outcell: Unit cell vectors (Ang):
15.011447 0.000000 0.000000
0.000000 15.000097 0.000000
0.000000 0.000000 15.000097
outcell: Cell vector modules (Ang) : 15.011447 15.000097 15.000097
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3377.6195
InitMesh: MESH = 120 x 120 x 120 = 1728000
InitMesh: Mesh cutoff (required, used) = 150.000 176.612 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -688.4516 -685.2764 -685.2764 0.5401 -1.2007
siesta: 2 -701.9051 -678.3475 -678.4279 0.6007 -7.8148
siesta: 3 -689.1864 -684.5510 -684.5510 0.2990 -4.2017
siesta: 4 -688.0392 -685.1345 -685.1345 0.2288 -3.7472
siesta: 5 -687.2671 -685.6764 -685.6764 0.1283 -2.7920
siesta: 6 -687.1590 -686.1799 -686.1799 0.1304 -3.0075
siesta: 7 -687.3368 -686.8442 -686.8442 0.3923 -2.1228
siesta: 8 -687.0258 -686.3887 -686.4607 0.0994 -2.7963
siesta: 9 -686.9446 -686.6047 -686.6047 0.0661 -2.6006
siesta: 10 -686.9329 -686.6640 -686.6650 0.0573 -2.5636
siesta: 11 -686.8835 -686.9798 -686.9822 0.1536 -2.3580
siesta: 12 -686.9253 -686.7466 -686.8350 0.0466 -2.5320
siesta: 13 -686.9137 -686.8427 -686.8469 0.0297 -2.4854
siesta: 14 -686.9124 -686.8467 -686.8567 0.0279 -2.4804
siesta: 15 -686.8899 -686.8942 -686.9050 0.0146 -2.4001
siesta: 16 -686.9200 -686.8073 -686.8409 0.0344 -2.4963
siesta: 17 -686.9085 -686.8400 -686.8459 0.0155 -2.4357
siesta: 18 -686.8989 -686.8735 -686.8860 0.0025 -2.3973
siesta: 19 -686.9012 -686.8753 -686.8968 0.0023 -2.4078
siesta: 20 -686.9002 -686.8930 -686.9121 0.0008 -2.4045
siesta: E_KS(eV) = -686.8936
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.000288 0.000002 -0.000001
----------------------------------------
Max 9.504299
Res 5.487227 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 9.504299 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.170 0.014 0.246 0.474 0.387 0.246 0.213 0.240
0.016 0.052 0.240 0.125 0.014 0.014 0.049
2 2.500 0.170 0.014 0.246 0.474 0.387 0.246 0.213 0.240
0.016 0.052 0.240 0.125 0.014 0.014 0.049
mulliken: Qtot = 5.000
mulliken: Spin DOWN
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.170 0.014 0.246 0.474 0.387 0.246 0.213 0.240
0.016 0.052 0.240 0.125 0.014 0.014 0.049
2 2.500 0.170 0.014 0.246 0.474 0.387 0.246 0.213 0.240
0.016 0.052 0.240 0.125 0.014 0.014 0.049
mulliken: Qtot = 5.000
* Maximum dynamic memory allocated = 117 MB
siesta: ==============================
Begin CG move = 10
==============================
outcoor: Atomic coordinates (Ang):
-0.21461852 -0.00000002 -0.00000008 1 Nb.cor 1
1.22215675 0.00000002 0.00000007 1 Nb.cor 2
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 22.500 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 2 x 2 x 2 = 8
superc: Number of atoms, orbitals, and projectors: 16 240 256
outcell: Unit cell vectors (Ang):
15.113585 0.000000 0.000000
0.000000 15.000011 0.000000
0.000000 0.000000 15.000011
outcell: Cell vector modules (Ang) : 15.113585 15.000011 15.000011
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3400.5617
InitMesh: MESH = 120 x 120 x 120 = 1728000
InitMesh: Mesh cutoff (required, used) = 150.000 174.232 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -687.5306 -687.3067 -687.3267 0.0304 -2.5621
siesta: 2 -687.5977 -687.4479 -687.4479 0.0647 -1.9654
siesta: 3 -687.5016 -687.3905 -687.4148 0.0078 -2.3439
siesta: 4 -687.5016 -687.4003 -687.4010 0.0074 -2.3354
siesta: 5 -687.5006 -687.4725 -687.4732 0.0032 -2.3272
siesta: 6 -687.5006 -687.4944 -687.4950 0.0012 -2.3419
siesta: 7 -687.5006 -687.4955 -687.4959 0.0010 -2.3413
siesta: 8 -687.5005 -687.4990 -687.4994 0.0002 -2.3357
siesta: E_KS(eV) = -687.4991
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.000002 -0.000004 -0.000004
----------------------------------------
Max 7.293598
Res 4.210960 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 7.293598 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.155 0.017 0.218 0.472 0.382 0.218 0.203 0.261
0.028 0.064 0.261 0.136 0.021 0.021 0.043
2 2.500 0.155 0.017 0.218 0.472 0.382 0.218 0.203 0.261
0.028 0.064 0.261 0.136 0.021 0.021 0.043
mulliken: Qtot = 5.000
mulliken: Spin DOWN
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.155 0.017 0.218 0.472 0.382 0.218 0.203 0.261
0.028 0.064 0.261 0.136 0.021 0.021 0.043
2 2.500 0.155 0.017 0.218 0.472 0.382 0.218 0.203 0.261
0.028 0.064 0.261 0.136 0.021 0.021 0.043
mulliken: Qtot = 5.000
cgvc: Finished line minimization 3. Mean atomic displacement = 0.4452
* Maximum dynamic memory allocated = 117 MB
siesta: ==============================
Begin CG move = 11
==============================
outcoor: Atomic coordinates (Ang):
-0.01356299 0.00000002 -0.00000029 1 Nb.cor 1
1.05674244 0.00000039 0.00000117 1 Nb.cor 2
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 22.499 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 2 x 2 x 2 = 8
superc: Number of atoms, orbitals, and projectors: 16 240 256
outcell: Unit cell vectors (Ang):
15.642905 0.000000 0.000000
0.000000 14.999563 0.000000
0.000000 0.000000 14.999563
outcell: Cell vector modules (Ang) : 15.642905 14.999563 14.999563
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3519.4487
InitMesh: MESH = 120 x 120 x 120 = 1728000
InitMesh: Mesh cutoff (required, used) = 150.000 162.641 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -682.9976 -678.6000 -678.6006 0.2351 -4.6509
siesta: 2 -688.4725 -678.7496 -678.7496 0.4495 -0.5148
siesta: 3 -681.4734 -679.5696 -679.5696 0.0910 -2.3203
siesta: 4 -681.5070 -679.8092 -679.8092 0.0572 -2.9188
siesta: 5 -681.5104 -680.1379 -680.1379 0.0505 -2.9251
siesta: 6 -681.4682 -681.1276 -681.1276 0.0147 -2.4534
siesta: 7 -681.4673 -681.1748 -681.1748 0.0138 -2.4574
siesta: 8 -681.4649 -681.3845 -681.3845 0.0039 -2.4155
siesta: 9 -681.4646 -681.4006 -681.4006 0.0020 -2.3931
siesta: 10 -681.4644 -681.4131 -681.4131 0.0014 -2.3678
siesta: 11 -681.4644 -681.4145 -681.4145 0.0010 -2.3677
siesta: E_KS(eV) = -681.4200
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.000187 -0.000007 -0.000011
----------------------------------------
Max 65.455288
Res 37.790574 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 65.455288 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.159 0.064 0.060 0.329 0.275 0.060 0.167 0.396
0.171 0.171 0.396 0.171 0.043 0.043 -0.008
2 2.500 0.159 0.064 0.060 0.329 0.275 0.060 0.167 0.396
0.171 0.171 0.396 0.171 0.043 0.043 -0.008
mulliken: Qtot = 5.000
mulliken: Spin DOWN
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.159 0.064 0.060 0.329 0.275 0.060 0.167 0.396
0.171 0.171 0.396 0.171 0.043 0.043 -0.008
2 2.500 0.159 0.064 0.060 0.329 0.275 0.060 0.167 0.396
0.171 0.171 0.396 0.171 0.043 0.043 -0.008
mulliken: Qtot = 5.000
* Maximum dynamic memory allocated = 117 MB
siesta: ==============================
Begin CG move = 12
==============================
outcoor: Atomic coordinates (Ang):
-0.19636446 -0.00000002 -0.00000010 1 Nb.cor 1
1.20724390 0.00000005 0.00000017 1 Nb.cor 2
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 22.500 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 2 x 2 x 2 = 8
superc: Number of atoms, orbitals, and projectors: 16 240 256
outcell: Unit cell vectors (Ang):
15.163222 0.000000 0.000000
0.000000 14.999969 0.000000
0.000000 0.000000 14.999969
outcell: Cell vector modules (Ang) : 15.163222 14.999969 14.999969
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3411.7108
InitMesh: MESH = 120 x 120 x 120 = 1728000
InitMesh: Mesh cutoff (required, used) = 150.000 173.094 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -689.3042 -685.9090 -685.9090 0.2771 -1.2350
siesta: 2 -695.0118 -683.7090 -683.7145 0.2954 -6.4203
siesta: 3 -688.1203 -686.2701 -686.2701 0.0876 -3.2322
siesta: 4 -687.9528 -686.3813 -686.3813 0.0741 -2.9960
siesta: 5 -687.8489 -686.9789 -686.9789 0.0524 -2.8223
siesta: 6 -687.7207 -687.5438 -687.5438 0.0069 -2.3178
siesta: 7 -687.7192 -687.5341 -687.5342 0.0061 -2.3550
siesta: 8 -687.7184 -687.6660 -687.6661 0.0033 -2.3411
siesta: 9 -687.7181 -687.6865 -687.6865 0.0034 -2.3464
siesta: 10 -687.7179 -687.6848 -687.6848 0.0025 -2.3607
siesta: 11 -687.7179 -687.6765 -687.6765 0.0022 -2.3611
siesta: 12 -687.7178 -687.6749 -687.6750 0.0016 -2.3544
siesta: 13 -687.7178 -687.6807 -687.6807 0.0012 -2.3503
siesta: 14 -687.7178 -687.6931 -687.6931 0.0008 -2.3463
siesta: E_KS(eV) = -687.7009
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.000002 -0.000004 -0.000009
----------------------------------------
Max 5.650098
Res 3.262085 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 5.650098 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.155 0.018 0.204 0.464 0.375 0.204 0.195 0.272
0.036 0.072 0.272 0.144 0.023 0.023 0.041
2 2.500 0.155 0.018 0.204 0.464 0.375 0.204 0.195 0.272
0.036 0.072 0.272 0.144 0.023 0.023 0.041
mulliken: Qtot = 5.000
mulliken: Spin DOWN
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.155 0.018 0.204 0.464 0.375 0.204 0.195 0.272
0.036 0.072 0.272 0.144 0.023 0.023 0.041
2 2.500 0.155 0.018 0.204 0.464 0.375 0.204 0.195 0.272
0.036 0.072 0.272 0.144 0.023 0.023 0.041
mulliken: Qtot = 5.000
cgvc: Finished line minimization 4. Mean atomic displacement = 0.0417
* Maximum dynamic memory allocated = 117 MB
siesta: ==============================
Begin CG move = 13
==============================
outcoor: Atomic coordinates (Ang):
-0.21452103 -0.00000002 -0.00000008 1 Nb.cor 1
1.22201926 0.00000002 0.00000007 1 Nb.cor 2
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 22.500 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 2 x 2 x 2 = 8
superc: Number of atoms, orbitals, and projectors: 16 240 256
outcell: Unit cell vectors (Ang):
15.112989 0.000000 0.000000
0.000000 15.000012 0.000000
0.000000 0.000000 15.000012
outcell: Cell vector modules (Ang) : 15.112989 15.000012 15.000012
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3400.4277
InitMesh: MESH = 120 x 120 x 120 = 1728000
InitMesh: Mesh cutoff (required, used) = 150.000 174.246 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -687.5089 -687.5212 -687.5212 0.0202 -2.2543
siesta: 2 -687.5284 -687.4896 -687.4903 0.0211 -2.5093
siesta: 3 -687.5032 -687.5097 -687.5098 0.0039 -2.3608
siesta: 4 -687.5022 -687.5035 -687.5038 0.0012 -2.3342
siesta: 5 -687.5022 -687.5012 -687.5017 0.0003 -2.3342
siesta: E_KS(eV) = -687.5013
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.000002 -0.000001 -0.000007
----------------------------------------
Max 7.288933
Res 4.208267 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 7.288933 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.156 0.017 0.218 0.472 0.382 0.218 0.203 0.262
0.028 0.064 0.262 0.136 0.020 0.020 0.043
2 2.500 0.156 0.017 0.218 0.472 0.382 0.218 0.203 0.262
0.028 0.064 0.262 0.136 0.020 0.020 0.043
mulliken: Qtot = 5.000
mulliken: Spin DOWN
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.156 0.017 0.218 0.472 0.382 0.218 0.203 0.262
0.028 0.064 0.262 0.136 0.020 0.020 0.043
2 2.500 0.156 0.017 0.218 0.472 0.382 0.218 0.203 0.262
0.028 0.064 0.262 0.136 0.020 0.020 0.043
mulliken: Qtot = 5.000
* Maximum dynamic memory allocated = 117 MB
siesta: ==============================
Begin CG move = 14
==============================
outcoor: Atomic coordinates (Ang):
-0.13064450 0.00000000 -0.00000017 1 Nb.cor 1
1.15357508 0.00000018 0.00000054 1 Nb.cor 2
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 22.500 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 2 x 2 x 2 = 8
superc: Number of atoms, orbitals, and projectors: 16 240 256
outcell: Unit cell vectors (Ang):
15.342233 0.000000 0.000000
0.000000 14.999818 0.000000
0.000000 0.000000 14.999818
outcell: Cell vector modules (Ang) : 15.342233 14.999818 14.999818
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3451.9186
InitMesh: MESH = 120 x 120 x 120 = 1728000
InitMesh: Mesh cutoff (required, used) = 150.000 169.078 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -688.0138 -687.2148 -687.2154 0.0971 -2.8723
siesta: 2 -688.6228 -687.4744 -687.4744 0.1099 -1.4837
siesta: 3 -687.8289 -687.4639 -687.4639 0.0197 -2.3605
siesta: 4 -687.8301 -687.5319 -687.5319 0.0105 -2.3400
siesta: 5 -687.8203 -687.7409 -687.7409 0.0057 -2.4223
siesta: 6 -687.8199 -687.7736 -687.7736 0.0030 -2.4447
siesta: 7 -687.8198 -687.7812 -687.7812 0.0021 -2.4478
siesta: 8 -687.8196 -687.7967 -687.7967 0.0008 -2.4442
siesta: E_KS(eV) = -687.7993
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.000100 -0.000010 -0.000003
----------------------------------------
Max 5.807022
Res 3.352657 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 5.807022 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.155 0.026 0.152 0.429 0.344 0.152 0.175 0.315
0.072 0.103 0.315 0.167 0.033 0.033 0.030
2 2.500 0.155 0.026 0.152 0.429 0.344 0.152 0.175 0.315
0.072 0.103 0.315 0.167 0.033 0.033 0.030
mulliken: Qtot = 5.000
mulliken: Spin DOWN
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.155 0.026 0.152 0.429 0.344 0.152 0.175 0.315
0.072 0.103 0.315 0.167 0.033 0.033 0.030
2 2.500 0.155 0.026 0.152 0.429 0.344 0.152 0.175 0.315
0.072 0.103 0.315 0.167 0.033 0.033 0.030
mulliken: Qtot = 5.000
cgvc: Finished line minimization 5. Mean atomic displacement = 0.1488
* Maximum dynamic memory allocated = 117 MB
siesta: ==============================
Begin CG move = 15
==============================
outcoor: Atomic coordinates (Ang):
-0.19653210 -0.00000002 -0.00000010 1 Nb.cor 1
1.20748039 0.00000005 0.00000017 1 Nb.cor 2
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 22.500 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 2 x 2 x 2 = 8
superc: Number of atoms, orbitals, and projectors: 16 240 256
outcell: Unit cell vectors (Ang):
15.164248 0.000000 0.000000
0.000000 14.999969 0.000000
0.000000 0.000000 14.999969
outcell: Cell vector modules (Ang) : 15.164248 14.999969 14.999969
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3411.9414
InitMesh: MESH = 120 x 120 x 120 = 1728000
InitMesh: Mesh cutoff (required, used) = 150.000 173.070 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -687.8477 -687.6785 -687.6785 0.0842 -2.0003
siesta: 2 -688.2530 -687.4504 -687.4506 0.0904 -3.1719
siesta: 3 -687.7318 -687.6634 -687.6634 0.0177 -2.4841
siesta: 4 -687.7257 -687.6685 -687.6685 0.0146 -2.4521
siesta: 5 -687.7157 -687.6851 -687.6851 0.0026 -2.3567
siesta: 6 -687.7156 -687.6895 -687.6895 0.0012 -2.3429
siesta: 7 -687.7156 -687.6935 -687.6935 0.0010 -2.3410
siesta: E_KS(eV) = -687.7076
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.000004 -0.000005 -0.000007
----------------------------------------
Max 5.802522
Res 3.350087 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 5.802522 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.156 0.019 0.203 0.464 0.374 0.203 0.195 0.274
0.036 0.072 0.274 0.144 0.023 0.023 0.041
2 2.500 0.156 0.019 0.203 0.464 0.374 0.203 0.195 0.274
0.036 0.072 0.274 0.144 0.023 0.023 0.041
mulliken: Qtot = 5.000
mulliken: Spin DOWN
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.156 0.019 0.203 0.464 0.374 0.203 0.195 0.274
0.036 0.072 0.274 0.144 0.023 0.023 0.041
2 2.500 0.156 0.019 0.203 0.464 0.374 0.203 0.195 0.274
0.036 0.072 0.274 0.144 0.023 0.023 0.041
mulliken: Qtot = 5.000
* Maximum dynamic memory allocated = 117 MB
siesta: ==============================
Begin CG move = 16
==============================
outcoor: Atomic coordinates (Ang):
-0.16421523 -0.00000001 -0.00000013 1 Nb.cor 1
1.18107628 0.00000011 0.00000036 1 Nb.cor 2
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 22.500 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 2 x 2 x 2 = 8
superc: Number of atoms, orbitals, and projectors: 16 240 256
outcell: Unit cell vectors (Ang):
15.252081 0.000000 0.000000
0.000000 14.999894 0.000000
0.000000 0.000000 14.999894
outcell: Cell vector modules (Ang) : 15.252081 14.999894 14.999894
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3431.6698
InitMesh: MESH = 120 x 120 x 120 = 1728000
InitMesh: Mesh cutoff (required, used) = 150.000 171.083 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -687.9675 -687.7876 -687.7877 0.0373 -2.5385
siesta: 2 -688.0490 -687.8909 -687.8909 0.0395 -2.0249
siesta: 3 -687.9423 -687.8566 -687.8566 0.0056 -2.3394
siesta: 4 -687.9414 -687.8914 -687.8914 0.0037 -2.3456
siesta: 5 -687.9403 -687.9304 -687.9304 0.0011 -2.3800
siesta: 6 -687.9403 -687.9322 -687.9322 0.0008 -2.3815
siesta: E_KS(eV) = -687.9349
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.000012 -0.000005 -0.000005
----------------------------------------
Max 1.466856
Res 0.846886 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.466856 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.155 0.021 0.178 0.448 0.360 0.178 0.184 0.293
0.052 0.087 0.293 0.156 0.028 0.028 0.037
2 2.500 0.155 0.021 0.178 0.448 0.360 0.178 0.184 0.293
0.052 0.087 0.293 0.156 0.028 0.028 0.037
mulliken: Qtot = 5.000
mulliken: Spin DOWN
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.155 0.021 0.178 0.448 0.360 0.178 0.184 0.293
0.052 0.087 0.293 0.156 0.028 0.028 0.037
2 2.500 0.155 0.021 0.178 0.448 0.360 0.178 0.184 0.293
0.052 0.087 0.293 0.156 0.028 0.028 0.037
mulliken: Qtot = 5.000
cgvc: Finished line minimization 6. Mean atomic displacement = 0.0754
* Maximum dynamic memory allocated = 117 MB
siesta: ==============================
Begin CG move = 17
==============================
outcoor: Atomic coordinates (Ang):
-0.19731164 -0.00000002 -0.00000010 1 Nb.cor 1
1.20807574 0.00000005 0.00000017 1 Nb.cor 2
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 22.500 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 2 x 2 x 2 = 8
superc: Number of atoms, orbitals, and projectors: 16 240 256
outcell: Unit cell vectors (Ang):
15.161510 0.000000 0.000000
0.000000 14.999971 0.000000
0.000000 0.000000 14.999971
outcell: Cell vector modules (Ang) : 15.161510 14.999971 14.999971
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3411.3265
InitMesh: MESH = 120 x 120 x 120 = 1728000
InitMesh: Mesh cutoff (required, used) = 150.000 173.133 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -687.7363 -687.7452 -687.7452 0.0400 -2.1840
siesta: 2 -687.8179 -687.6541 -687.6542 0.0418 -2.7090
siesta: 3 -687.7108 -687.7194 -687.7194 0.0074 -2.4007
siesta: 4 -687.7082 -687.7142 -687.7142 0.0042 -2.3662
siesta: 5 -687.7076 -687.7018 -687.7018 0.0007 -2.3442
siesta: E_KS(eV) = -687.7022
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.000000 -0.000002 -0.000006
----------------------------------------
Max 5.786007
Res 3.340553 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 5.786007 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.156 0.019 0.204 0.465 0.375 0.204 0.196 0.273
0.035 0.071 0.273 0.142 0.023 0.023 0.041
2 2.500 0.156 0.019 0.204 0.465 0.375 0.204 0.196 0.273
0.035 0.071 0.273 0.142 0.023 0.023 0.041
mulliken: Qtot = 5.000
mulliken: Spin DOWN
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.156 0.019 0.204 0.465 0.375 0.204 0.196 0.273
0.035 0.071 0.273 0.142 0.023 0.023 0.041
2 2.500 0.156 0.019 0.204 0.465 0.375 0.204 0.196 0.273
0.035 0.071 0.273 0.142 0.023 0.023 0.041
mulliken: Qtot = 5.000
* Maximum dynamic memory allocated = 117 MB
siesta: ==============================
Begin CG move = 18
==============================
outcoor: Atomic coordinates (Ang):
-0.15267196 -0.00000001 -0.00000015 1 Nb.cor 1
1.17164219 0.00000014 0.00000042 1 Nb.cor 2
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 22.500 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 2 x 2 x 2 = 8
superc: Number of atoms, orbitals, and projectors: 16 240 256
outcell: Unit cell vectors (Ang):
15.283411 0.000000 0.000000
0.000000 14.999868 0.000000
0.000000 0.000000 14.999868
outcell: Cell vector modules (Ang) : 15.283411 14.999868 14.999868
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3438.7068
InitMesh: MESH = 120 x 120 x 120 = 1728000
InitMesh: Mesh cutoff (required, used) = 150.000 170.382 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -688.0036 -687.7061 -687.7061 0.0527 -2.6191
siesta: 2 -688.1690 -687.8491 -687.8491 0.0549 -1.8933
siesta: 3 -687.9519 -687.8126 -687.8126 0.0087 -2.3420
siesta: 4 -687.9509 -687.8554 -687.8554 0.0058 -2.3435
siesta: 5 -687.9482 -687.9289 -687.9289 0.0019 -2.3971
siesta: 6 -687.9482 -687.9332 -687.9332 0.0013 -2.4009
siesta: 7 -687.9481 -687.9368 -687.9368 0.0007 -2.4019
siesta: E_KS(eV) = -687.9379
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.000010 -0.000006 0.000001
----------------------------------------
Max 0.853723
Res 0.492895 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.853723 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.155 0.023 0.169 0.442 0.355 0.169 0.181 0.301
0.058 0.092 0.301 0.160 0.030 0.030 0.035
2 2.500 0.155 0.023 0.169 0.442 0.355 0.169 0.181 0.301
0.058 0.092 0.301 0.160 0.030 0.030 0.035
mulliken: Qtot = 5.000
mulliken: Spin DOWN
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.155 0.023 0.169 0.442 0.355 0.169 0.181 0.301
0.058 0.092 0.301 0.160 0.030 0.030 0.035
2 2.500 0.155 0.023 0.169 0.442 0.355 0.169 0.181 0.301
0.058 0.092 0.301 0.160 0.030 0.030 0.035
mulliken: Qtot = 5.000
cgvc: Finished line minimization 7. Mean atomic displacement = 0.0261
* Maximum dynamic memory allocated = 117 MB
siesta: ==============================
Begin CG move = 19
==============================
outcoor: Atomic coordinates (Ang):
-0.16423009 -0.00000001 -0.00000013 1 Nb.cor 1
1.18109729 0.00000011 0.00000036 1 Nb.cor 2
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 22.500 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 2 x 2 x 2 = 8
superc: Number of atoms, orbitals, and projectors: 16 240 256
outcell: Unit cell vectors (Ang):
15.252173 0.000000 0.000000
0.000000 14.999894 0.000000
0.000000 0.000000 14.999894
outcell: Cell vector modules (Ang) : 15.252173 14.999894 14.999894
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3431.6904
InitMesh: MESH = 120 x 120 x 120 = 1728000
InitMesh: Mesh cutoff (required, used) = 150.000 171.081 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -687.9444 -687.9601 -687.9601 0.0140 -2.3188
siesta: 2 -687.9572 -687.9323 -687.9323 0.0153 -2.5215
siesta: 3 -687.9406 -687.9496 -687.9496 0.0024 -2.3978
siesta: 4 -687.9402 -687.9412 -687.9412 0.0009 -2.3762
siesta: E_KS(eV) = -687.9396
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.000008 -0.000007 -0.000004
----------------------------------------
Max 1.470764
Res 0.849144 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.470764 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.155 0.022 0.178 0.448 0.360 0.178 0.184 0.294
0.052 0.087 0.294 0.155 0.028 0.028 0.036
2 2.500 0.155 0.022 0.178 0.448 0.360 0.178 0.184 0.294
0.052 0.087 0.294 0.155 0.028 0.028 0.036
mulliken: Qtot = 5.000
mulliken: Spin DOWN
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.155 0.022 0.178 0.448 0.360 0.178 0.184 0.294
0.052 0.087 0.294 0.155 0.028 0.028 0.036
2 2.500 0.155 0.022 0.178 0.448 0.360 0.178 0.184 0.294
0.052 0.087 0.294 0.155 0.028 0.028 0.036
mulliken: Qtot = 5.000
* Maximum dynamic memory allocated = 117 MB
siesta: ==============================
Begin CG move = 20
==============================
outcoor: Atomic coordinates (Ang):
-0.15692721 -0.00000001 -0.00000014 1 Nb.cor 1
1.17512420 0.00000013 0.00000040 1 Nb.cor 2
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 22.500 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 2 x 2 x 2 = 8
superc: Number of atoms, orbitals, and projectors: 16 240 256
outcell: Unit cell vectors (Ang):
15.271925 0.000000 0.000000
0.000000 14.999878 0.000000
0.000000 0.000000 14.999877
outcell: Cell vector modules (Ang) : 15.271925 14.999878 14.999877
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3436.1271
InitMesh: MESH = 120 x 120 x 120 = 1728000
InitMesh: Mesh cutoff (required, used) = 150.000 170.638 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -687.9526 -687.9242 -687.9242 0.0090 -2.4273
siesta: 2 -687.9578 -687.9477 -687.9477 0.0096 -2.2991
siesta: 3 -687.9510 -687.9368 -687.9368 0.0014 -2.3777
siesta: 4 -687.9509 -687.9484 -687.9484 0.0005 -2.3866
siesta: E_KS(eV) = -687.9501
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.000025 -0.000006 -0.000007
----------------------------------------
Max 0.092284
Res 0.053273 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.092284 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.155 0.022 0.172 0.444 0.357 0.172 0.182 0.298
0.056 0.090 0.298 0.159 0.029 0.029 0.035
2 2.500 0.155 0.022 0.172 0.444 0.357 0.172 0.182 0.298
0.056 0.090 0.298 0.159 0.029 0.029 0.035
mulliken: Qtot = 5.000
mulliken: Spin DOWN
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.155 0.022 0.172 0.444 0.357 0.172 0.182 0.298
0.056 0.090 0.298 0.159 0.029 0.029 0.035
2 2.500 0.155 0.022 0.172 0.444 0.357 0.172 0.182 0.298
0.056 0.090 0.298 0.159 0.029 0.029 0.035
mulliken: Qtot = 5.000
cgvc: Finished line minimization 8. Mean atomic displacement = 0.0096
* Maximum dynamic memory allocated = 117 MB
siesta: ==============================
Begin CG move = 21
==============================
outcoor: Atomic coordinates (Ang):
-0.16117109 -0.00000001 -0.00000014 1 Nb.cor 1
1.17859286 0.00000012 0.00000037 1 Nb.cor 2
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 22.500 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 2 x 2 x 2 = 8
superc: Number of atoms, orbitals, and projectors: 16 240 256
outcell: Unit cell vectors (Ang):
15.260410 0.000000 0.000000
0.000000 14.999887 0.000000
0.000000 0.000000 14.999887
outcell: Cell vector modules (Ang) : 15.260410 14.999887 14.999887
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3433.5407
InitMesh: MESH = 120 x 120 x 120 = 1728000
InitMesh: Mesh cutoff (required, used) = 150.000 170.896 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -687.9476 -687.9585 -687.9585 0.0053 -2.3609
siesta: 2 -687.9493 -687.9458 -687.9458 0.0056 -2.4359
siesta: 3 -687.9470 -687.9528 -687.9528 0.0009 -2.3901
siesta: E_KS(eV) = -687.9470
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.000009 -0.000005 -0.000008
----------------------------------------
Max 0.904175
Res 0.522023 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.904175 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.155 0.022 0.176 0.446 0.359 0.176 0.183 0.296
0.054 0.088 0.296 0.157 0.029 0.029 0.036
2 2.500 0.155 0.022 0.176 0.446 0.359 0.176 0.183 0.296
0.054 0.088 0.296 0.157 0.029 0.029 0.036
mulliken: Qtot = 5.000
mulliken: Spin DOWN
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.155 0.022 0.176 0.446 0.359 0.176 0.183 0.296
0.054 0.088 0.296 0.157 0.029 0.029 0.036
2 2.500 0.155 0.022 0.176 0.446 0.359 0.176 0.183 0.296
0.054 0.088 0.296 0.157 0.029 0.029 0.036
mulliken: Qtot = 5.000
* Maximum dynamic memory allocated = 117 MB
siesta: ==============================
Begin CG move = 22
==============================
outcoor: Atomic coordinates (Ang):
-0.15643558 -0.00000001 -0.00000014 1 Nb.cor 1
1.17472230 0.00000013 0.00000040 1 Nb.cor 2
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 22.500 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 2 x 2 x 2 = 8
superc: Number of atoms, orbitals, and projectors: 16 240 256
outcell: Unit cell vectors (Ang):
15.273258 0.000000 0.000000
0.000000 14.999876 0.000000
0.000000 0.000000 14.999876
outcell: Cell vector modules (Ang) : 15.273258 14.999876 14.999876
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3436.4264
InitMesh: MESH = 120 x 120 x 120 = 1728000
InitMesh: Mesh cutoff (required, used) = 150.000 170.609 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -687.9516 -687.9348 -687.9348 0.0058 -2.4142
siesta: 2 -687.9537 -687.9496 -687.9496 0.0061 -2.3325
siesta: 3 -687.9510 -687.9425 -687.9425 0.0009 -2.3825
siesta: E_KS(eV) = -687.9500
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.000016 -0.000007 -0.000004
----------------------------------------
Max 0.008637
Res 0.004982 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.008637 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.155 0.022 0.172 0.444 0.356 0.172 0.182 0.299
0.056 0.091 0.299 0.159 0.029 0.029 0.035
2 2.500 0.155 0.022 0.172 0.444 0.356 0.172 0.182 0.299
0.056 0.091 0.299 0.159 0.029 0.029 0.035
mulliken: Qtot = 5.000
mulliken: Spin DOWN
Species: Nb.core
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 2.500 0.155 0.022 0.172 0.444 0.356 0.172 0.182 0.299
0.056 0.091 0.299 0.159 0.029 0.029 0.035
2 2.500 0.155 0.022 0.172 0.444 0.356 0.172 0.182 0.299
0.056 0.091 0.299 0.159 0.029 0.029 0.035
mulliken: Qtot = 5.000
outcoor: Relaxed atomic coordinates (Ang):
-0.15643558 -0.00000001 -0.00000014 1 Nb.cor 1
1.17472230 0.00000013 0.00000040 1 Nb.cor 2
outcell: Unit cell vectors (Ang):
15.273258 0.000000 0.000000
0.000000 14.999876 0.000000
0.000000 0.000000 14.999876
outcell: Cell vector modules (Ang) : 15.273258 14.999876 14.999876
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3436.4264
coxmol: Writing XMOL coordinates into file Nb2.xyz
siesta: Eigenvalues (eV):
ik is eps
1 1 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
1 2 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
2 1 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
2 2 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
3 1 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
3 2 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
4 1 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
4 2 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
5 1 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
5 2 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
6 1 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
6 2 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
7 1 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
7 2 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
8 1 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
8 2 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
9 1 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
9 2 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
10 1 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
10 2 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
11 1 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
11 2 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
12 1 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
12 2 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
13 1 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
13 2 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
14 1 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
14 2 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
15 1 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
15 2 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
16 1 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
16 2 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
17 1 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
17 2 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
18 1 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
18 2 -4.98 -4.98 -4.85 -2.86 -2.86 -1.92 -1.34 1.07 1.07 1.98
1.98 3.55 3.75 3.75 3.86 4.92 7.76 9.34 9.34 10.04
10.04 10.21 10.21 12.37 13.30 13.30 18.59 20.55 20.55 21.10
siesta: Fermi energy = -2.382454 eV
siesta: Program's energy decomposition (eV):
siesta:-Eions = -385.521985
siesta: Ena = 54.462231
siesta: Ekin = 411.641565
siesta: Enl = -195.745460
siesta: DEna = -24.986617
siesta: DUscf = 8.411835
siesta: DUext = 0.000000
siesta: Exc = -556.211552
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -687.950957
siesta: Etot = -687.949983
siesta: FreeEng = -687.949983
siesta: Final energy (eV):
siesta: Kinetic = 411.641565
siesta: Hartree = 390.902022
siesta: Ext. field = 0.000000
siesta: Exch.-corr. = -556.211552
siesta: Ion-electron = -1071.607470
siesta: Ion-ion = 137.325453
siesta: Ekinion = 0.000000
siesta: Total = -687.949983
siesta: Stress tensor (static) (eV/Ang**3):
siesta: -0.000008 0.000000 0.000000
siesta: 0.000000 0.000000 0.000000
siesta: 0.000000 0.000000 0.000000
siesta: Constrained stress tensor (static) (eV/Ang**3):
siesta: -0.000008 0.000000 0.000000
siesta: 0.000000 0.000000 0.000000
siesta: 0.000000 0.000000 0.000000
siesta: Cell volume = 3436.426409 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: 0.00000003 0.00000002 Ry/Bohr**3
siesta: 0.00000287 0.00000176 eV/Ang**3
siesta: 0.00459773 0.00281256 kBar
siesta: Total spin polarization (Qup-Qdown) = 0.000000
siesta: Electric dipole (a.u.) = 0.000001 0.000000 0.000000
siesta: Electric dipole (Debye) = 0.000001 0.000000 0.000000
* Maximum dynamic memory allocated : Node 0 = 117 MB
* Maximum memory occured during poison
timer: CPU execution times:
timer: Routine Calls Time/call Tot.time %
timer: siesta 1 1838.680 1838.680 100.00
timer: Setup 1 0.420 0.420 0.02
timer: bands 1 0.000 0.000 0.00
timer: writewave 1 0.000 0.000 0.00
timer: KSV_init 1 0.000 0.000 0.00
timer: IterMD 23 79.924 1838.250 99.98
timer: hsparse 24 0.001 0.030 0.00
timer: overfsm 46 0.031 1.410 0.08
timer: IterSCF 268 6.854 1836.870 99.90
timer: kinefsm 46 0.030 1.370 0.07
timer: nlefsm 46 0.062 2.840 0.15
timer: DHSCF 268 6.712 1798.691 97.83
timer: DHSCF1 23 1.003 23.070 1.25
timer: DHSCF2 23 4.547 104.580 5.69
timer: REORD 2994 0.018 52.999 2.88
timer: POISON 291 0.912 265.380 14.43
timer: DHSCF3 268 5.921 1586.791 86.30
timer: rhoofd 268 0.781 209.231 11.38
timer: CELLXC 268 3.144 842.690 45.83
timer: vmat 268 0.525 140.571 7.65
timer: diagon 245 0.134 32.740 1.78
timer: cdiag 17640 0.001 24.769 1.35
timer: DHSCF4 23 3.635 83.600 4.55
timer: dfscf 23 3.074 70.710 3.85
>> End of run: 9-APR-2005 6:27:30
SIESTA 1.3 -- [Release] (30 Jul 2003)
Architecture : intel-nolibs
Compiler flags: ifort -tpp5 -O2 -w -mp -Vaxlib -O
SERIAL version
* Running in serial mode
>> Start of run: 11-APR-2005 2:21:38
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file ****************************
SystemName Technetium GGA Dimer with nolinear core correct
SystemLabel Tc2
# Output options
WriteCoorStep
WriteMullikenPop 1
WriteCoorXmol true
# Species and atoms
NumberOfSpecies 1
NumberOfAtoms 2
%block ChemicalSpeciesLabel
1 43 Tc.middlep
%endblock ChemicalSpeciesLabel
# Basis
PAO.EnergyShift 30 meV
PAO.BasisSize DZP
%block PS.lmax
Tc.middlep 3
%endblock PS.lmax
LatticeConstant 3.5 Ang
%block LatticeVectors
3.80000 0.000000 0.000000
0.00000 3.800000 0.000000
0.00000 0.000000 3.800000
%endblock LatticeVectors
KgridCutoff 15. Ang
xc.functional GGA # Exchange-correlation functional
xc.authors PBE # Exchange-correlation version
SpinPolarized true # Logical parameters are: yes or no
MeshCutoff 150. Ry # Mesh cutoff. real space mesh
# SCF options
MaxSCFIterations 80 # Maximum number of SCF iter
DM.MixingWeight 0.1 # New DM amount for next SCF cycle
DM.Tolerance 1.d-3 # Tolerance in maximum difference
# between input and output DM
DM.UseSaveDM true # to use continuation files
DM.NumberPulay 3
SolutionMethod diagon # OrderN or Diagon
ElectronicTemperature 300 K # Temp. for Fermi smearing
# MD options
MD.VariableCell true
MD.TypeOfRun cg # Type of dynamics:
MD.NumCGsteps 200 # Number of CG steps for
# coordinate optimization
MD.MaxCGDispl 0.5 Ang # Maximum atomic displacement
# in one CG step (Bohr)
MD.MaxForceTol 0.04 eV/Ang # Tolerance in the maximum
# atomic force (Ry/Bohr)
# Atomic coordinates
AtomicCoordinatesFormat ScaledCartesian
AtomCoorFormatOut Ang
%block AtomicCoordinatesAndAtomicSpecies
0.000000000 0.000000000 0.00000000 1
0.600000000 0.000000000 0.00000000 1
%endblock AtomicCoordinatesAndAtomicSpecies
************************** End of input data file *****************************
reinit: -----------------------------------------------------------------------
reinit: System Name: Technetium GGA Dimer with nolinear core correct
reinit: -----------------------------------------------------------------------
reinit: System Label: Tc2
reinit: -----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Label: Tc.middlep Atomic number: 43
Ground state valence configuration: 5s02 4d05
Reading pseudopotential information in formatted form from Tc.middlep.psf
relmxkb: Read Max KB Ang. Momentum= 3 for species Tc.middlep
<basis_specs>
===============================================================================
Tc.middlep Z= 43 Mass= 98.910 Charge= 0.0000
Lmxo=2 Lmxkb=3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=5
n=1 nzeta=2 polorb=1
vcte: 0.0000
rinn: 0.0000
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=5
L=2 Nsemic=0 Cnfigmx=4
n=1 nzeta=2 polorb=0
vcte: 0.0000
rinn: 0.0000
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 Tc (Z = 43)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
read_vps: Pseudopotential generated from a relativistic atomic calculation
read_vps: There are spin-orbit pseudopotentials available
read_vps: Spin-orbit interaction is not included in this calculation
read_vps: Valence configuration (pseudopotential and basis set generation):
5s( 2.00) rc: 2.28
5p( 0.00) rc: 2.65
4d( 5.00) rc: 2.17
4f( 0.00) rc: 1.99
Total valence charge: 7.00000
read_vps: Pseudopotential includes a core correction:
read_vps: Pseudo-core for xc-correction
comcore: Pseudo-core radius Rcore= 4.431716
xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r= 3.3662
V l=1 = -2*Zval/r beyond r= 3.3662
V l=2 = -2*Zval/r beyond r= 3.3662
V l=3 = -2*Zval/r beyond r= 3.3662
All V_l potentials equal beyond r= 2.6216
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 3.3662
VLOCAL1: 99.0% of the norm of Vloc inside 6.316 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 14.394 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.16224
atom: Maximum radius for r*vlocal+2*Zval: 2.75600
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 3.583299 el= -0.369652 Ekb= 3.936082 kbcos= 0.291665
l= 1 rc= 3.628372 el= -0.103002 Ekb= 2.203193 kbcos= 0.259694
l= 2 rc= 3.366194 el= -0.491458 Ekb= -4.774100 kbcos= -0.617508
l= 3 rc= 3.814405 el= 0.003200 Ekb= -4.169051 kbcos= -0.015746
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 5s
SPLIT: PAO cut-off radius determinated from an
SPLIT: energy shift= 0.002205 Ry
izeta = 1
lambda = 1.000000
rc = 8.704092
energy = -0.367496
kinetic = 0.253672
potential(screened) = -0.621167
potential(ionic) = -4.483390
izeta = 2
rmatch = 6.778741
splitnorm = 0.150000
energy = -0.324906
kinetic = 0.406374
potential(screened) = -0.731280
potential(ionic) = -4.855106
SPLIT: Orbitals with angular momentum L= 2
SPLIT: Basis orbitals for state 4d
SPLIT: PAO cut-off radius determinated from an
SPLIT: energy shift= 0.002205 Ry
izeta = 1
lambda = 1.000000
rc = 5.982211
energy = -0.489271
kinetic = 4.430753
potential(screened) = -4.920024
potential(ionic) = -10.164749
izeta = 2
rmatch = 3.162243
splitnorm = 0.150000
energy = -0.296118
kinetic = 6.086030
potential(screened) = -6.382148
potential(ionic) = -11.932855
POLgen: Perturbative polarization orbital with L= 1
POLgen: Polarization orbital for state 5s
izeta = 1
rc = 8.704092
energy = -0.121304
kinetic = 0.466178
potential(screened) = -0.587483
potential(ionic) = -4.212502
atom: Total number of Sankey-type orbitals: 15
atm_pop: Valence configuration(local Pseudopot. screening):
5s(
5p(
4d(
Vna: chval, zval: 7.00000 7.00000
Vna: Cut-off radius for the neutral-atom potential: 8.704092
atom: _________________________________________________________________________
prinput: Basis input ----------------------------------------------------------
PAO.BasisType split
%block ChemicalSpeciesLabel
1 43 Tc.middlep # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
Tc.middlep 2 # Species label, number of l-shells
n=5 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
8.704 6.779
1.000 1.000
n=4 2 2 # n, l, Nzeta
5.982 3.162
1.000 1.000
%endblock PAO.Basis
prinput: ----------------------------------------------------------------------
siesta: ******************** Simulation parameters ****************************
siesta:
siesta: The following are some of the parameters of the simulation.
siesta: A complete list of the parameters used, including defect values,
siesta: can be found in file out.fdf
siesta:
coor: Atomic-coordinates input format = Cartesian coordinates
coor: (in units of alat)
redata: Number of spin components = 2
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: Mesh Cutoff = 150.0000 Ry
redata: Net charge of the system = 0.0000 |e|
redata: Max. number of SCF Iter = 80
redata: One Pulay mixing every = 3 iterations
redata: Mix DM in first SCF step ? = F
redata: Write Pulay info on disk? = F
redata: New DM Mixing Weight = 0.1000
redata: No kicks to SCF
redata: DM Mixing Weight for Kicks = 0.5000
redata: DM Tolerance for SCF = 0.001000
redata: Antiferro initial spin density = F
redata: Use continuation files for DM = T
redata: Neglect nonoverlap interactions = F
redata: Method of Calculation = Diagonalization
redata: Divide and Conquer = F
redata: Electronic Temperature = 0.0019 Ry
redata: Fix the spin of the system = F
redata: Dynamics option = CG coord. optimization
redata: Variable cell = T
redata: Use continuation files for CG = F
redata: Maximum number of CG moves = 200
redata: Max atomic displ per move = 0.9449 Bohr
redata: Force tolerance = 0.0016 Ry/Bohr
redata: Stress tolerance = 1.0000 GPa
redata: ***********************************************************************
siesta: Atomic coordinates (Bohr) and species
siesta: 0.00000 0.00000 0.00000 1 1
siesta: 3.96843 0.00000 0.00000 1 2
initatomlists: Number of atoms, orbitals, and projectors: 2 30 32
siesta: System type = molecule
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 19.950 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 2 x 2 x 2 = 8
superc: Number of atoms, orbitals, and projectors: 16 240 256
* Maximum dynamic memory allocated = 1 MB
siesta: ==============================
Begin CG move = 0
==============================
outcoor: Atomic coordinates (Ang):
0.00000000 0.00000000 0.00000000 1 Tc.mid 1
2.10000000 0.00000000 0.00000000 1 Tc.mid 2
superc: Internal auxiliary supercell: 2 x 2 x 2 = 8
superc: Number of atoms, orbitals, and projectors: 16 240 256
outcell: Unit cell vectors (Ang):
13.300000 0.000000 0.000000
0.000000 13.300000 0.000000
0.000000 0.000000 13.300000
outcell: Cell vector modules (Ang) : 13.300000 13.300000 13.300000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 2352.6370
iodm: Reading Density Matrix from files
InitMesh: MESH = 100 x 100 x 100 = 1000000
InitMesh: Mesh cutoff (required, used) = 150.000 156.242 Ry
* Maximum dynamic memory allocated = 65 MB
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Eions = 909.298633
siesta: Ena = 85.413148
siesta: Ekin = 687.903431
siesta: Enl = -273.059927
siesta: DEna = -19.145144
siesta: DUscf = 1.656700
siesta: DUext = 0.000000
siesta: Exc = -662.036528
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Eharris = -1092.383338
siesta: Etot = -1088.566952
siesta: FreeEng = -1088.566952
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -1092.3833 -1088.5670 -1088.5670 0.1865 -2.9532
timer: Routine,Calls,Time,% = IterSCF 1 10.260 85.29
siesta: 2 -1092.5702 -1089.8288 -1089.8294 1.1375 -2.7545
siesta: 3 -1091.5304 -1089.2748 -1089.3131 0.1307 -2.9588
siesta: 4 -1091.0743 -1090.1182 -1090.1186 0.0845 -2.9886
siesta: 5 -1091.0721 -1090.2181 -1090.2189 0.0777 -2.9866
siesta: 6 -1091.0563 -1090.9669 -1090.9677 0.0154 -2.9578
siesta: 7 -1091.0561 -1090.9778 -1090.9782 0.0138 -2.9502
siesta: 8 -1091.0556 -1091.0102 -1091.0106 0.0093 -2.9265
siesta: 9 -1091.0554 -1091.0215 -1091.0221 0.0080 -2.9213
siesta: 10 -1091.0553 -1091.0309 -1091.0316 0.0068 -2.9171
siesta: 11 -1091.0552 -1091.0554 -1091.0561 0.0039 -2.9088
siesta: 12 -1091.0552 -1091.0621 -1091.0630 0.0034 -2.9089
siesta: 13 -1091.0552 -1091.0633 -1091.0642 0.0051 -2.9123
siesta: 14 -1091.0552 -1091.0677 -1091.0685 0.0027 -2.9130
siesta: 15 -1091.0552 -1091.0664 -1091.0672 0.0020 -2.9150
siesta: 16 -1091.0552 -1091.0640 -1091.0647 0.0016 -2.9176
siesta: 17 -1091.0553 -1091.0623 -1091.0630 0.0014 -2.9192
siesta: 18 -1091.0553 -1091.0614 -1091.0621 0.0012 -2.9196
siesta: 19 -1091.0553 -1091.0586 -1091.0593 0.0009 -2.9209
siesta: E_KS(eV) = -1091.0564
siesta: E_KS - E_eggbox = -1091.0564
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.035729 0.000003 0.000003
----------------------------------------
Max 6.824884
Res 3.930048 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 6.824884 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Tc.middlep
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 4.000 0.503 0.023 0.517 1.136 0.963 0.517 0.618 -0.018
-0.136 -0.092 -0.018 -0.003 0.001 0.001 -0.013
2 4.000 0.503 0.023 0.517 1.136 0.963 0.517 0.618 -0.018
-0.136 -0.092 -0.018 -0.003 0.001 0.001 -0.013
mulliken: Qtot = 8.000
mulliken: Spin DOWN
Species: Tc.middlep
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 3.000 0.537 -0.012 0.525 0.587 0.554 0.525 0.489 -0.026
-0.087 -0.058 -0.026 0.001 0.002 0.002 -0.013
2 3.000 0.537 -0.012 0.525 0.587 0.554 0.525 0.490 -0.026
-0.087 -0.058 -0.026 0.001 0.002 0.002 -0.013
mulliken: Qtot = 6.000
cgvc: No target stress found, assuming hydrostatic MD.TargetPressure.
cgvc: Target stress (kBar)
cgvc: 0.000 0.000 0.000
cgvc: 0.000 0.000 0.000
cgvc: 0.000 0.000 0.000
* Maximum dynamic memory allocated = 65 MB
siesta: ==============================
Begin CG move = 1
==============================
outcoor: Atomic coordinates (Ang):
0.33027474 -0.00000003 -0.00000003 1 Tc.mid 1
1.71188140 0.00000016 0.00000017 1 Tc.mid 2
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 19.384 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 3 x 2 x 2 = 12
superc: Number of atoms, orbitals, and projectors: 24 360 384
outcell: Unit cell vectors (Ang):
12.922705 0.000000 0.000000
0.000000 13.300592 0.000000
0.000000 0.000000 13.300592
outcell: Cell vector modules (Ang) : 12.922705 13.300592 13.300592
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 2286.1007
InitMesh: MESH = 96 x 100 x 100 = 960000
InitMesh: Mesh cutoff (required, used) = 150.000 152.524 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -1092.5093 -1082.9356 -1082.9362 1.7051 -2.2490
siesta: 2 -1108.7554 -1083.7854 -1083.7854 2.0707 -9.1781
siesta: 3 -1092.4400 -1085.9508 -1085.9508 0.9304 -5.1227
siesta: 4 -1091.6222 -1085.9569 -1085.9598 0.7423 -4.3865
siesta: 5 -1091.5527 -1085.7280 -1085.7280 2.0262 -2.1336
siesta: 6 -1091.9692 -1086.6347 -1086.6347 0.9006 -4.7989
siesta: 7 -1091.5798 -1088.7104 -1088.7106 0.9941 -4.3345
siesta: 8 -1090.5003 -1089.1891 -1089.1892 0.7860 -3.0007
siesta: 9 -1092.8849 -1088.0891 -1088.0891 2.6538 -1.5040
siesta: 10 -1090.6062 -1088.9128 -1088.9128 0.7714 -3.2038
siesta: 11 -1090.2648 -1088.8372 -1088.8372 0.6284 -2.7783
siesta: 12 -1090.4579 -1089.0390 -1089.0400 0.7578 -2.9691
siesta: 13 -1092.2485 -1087.9750 -1087.9750 2.4141 -1.7485
siesta: 14 -1090.3113 -1089.1698 -1089.1698 0.6952 -2.8181
siesta: 15 -1090.5834 -1089.3447 -1089.3450 2.0246 -2.2440
siesta: 16 -1090.1762 -1089.2602 -1089.2665 0.6063 -2.6695
siesta: 17 -1090.1213 -1089.3632 -1089.3742 0.5627 -2.6077
siesta: 18 -1090.1201 -1089.3536 -1089.3889 0.5660 -2.6050
siesta: 19 -1090.2121 -1090.6355 -1090.6713 1.2949 -2.6055
siesta: 20 -1090.1487 -1090.5908 -1090.6281 0.4793 -2.7381
siesta: 21 -1090.1558 -1090.5412 -1090.5906 0.2249 -2.7866
siesta: 22 -1090.1814 -1090.4929 -1090.5350 1.0583 -2.6809
siesta: 23 -1090.1486 -1090.3285 -1090.3700 0.2817 -2.7756
siesta: 24 -1090.1510 -1090.2968 -1090.3461 0.1529 -2.8068
siesta: 25 -1090.1491 -1090.2962 -1090.3416 0.0482 -2.7995
siesta: 26 -1090.1487 -1090.2677 -1090.3145 0.0256 -2.7992
siesta: 27 -1090.1486 -1090.2472 -1090.2942 0.0233 -2.7993
siesta: 28 -1090.1488 -1090.2155 -1090.2625 0.0247 -2.7997
siesta: 29 -1090.1487 -1090.2241 -1090.2710 0.0247 -2.7995
siesta: 30 -1090.1487 -1090.2153 -1090.2622 0.0230 -2.7998
siesta: 31 -1090.1488 -1090.2179 -1090.2648 0.0221 -2.8001
siesta: 32 -1090.1491 -1090.1859 -1090.2328 0.0265 -2.8015
siesta: 33 -1090.1488 -1090.2162 -1090.2629 0.0228 -2.8002
siesta: 34 -1090.1490 -1090.2264 -1090.2733 0.0537 -2.8025
siesta: 35 -1090.1487 -1090.2253 -1090.2720 0.0254 -2.7994
siesta: 36 -1090.1488 -1090.2396 -1090.2865 0.0285 -2.8006
siesta: 37 -1090.1489 -1090.1876 -1090.2345 0.0232 -2.8002
siesta: 38 -1090.1489 -1090.2124 -1090.2592 0.0248 -2.7999
siesta: 39 -1090.1489 -1090.1991 -1090.2459 0.0251 -2.7998
siesta: 40 -1090.1490 -1090.1929 -1090.2398 0.0256 -2.7999
siesta: 41 -1090.1491 -1090.2233 -1090.2700 0.0546 -2.8030
siesta: 42 -1090.1488 -1090.2363 -1090.2829 0.0385 -2.8016
siesta: 43 -1090.1487 -1090.2342 -1090.2810 0.0223 -2.8005
siesta: 44 -1090.1487 -1090.2460 -1090.2930 0.0252 -2.8006
siesta: 45 -1090.1486 -1090.2390 -1090.2860 0.0222 -2.8000
siesta: 46 -1090.1486 -1090.2389 -1090.2860 0.0206 -2.8004
siesta: 47 -1090.1483 -1090.2132 -1090.2602 0.0213 -2.7994
siesta: 48 -1090.1483 -1090.2092 -1090.2565 0.0162 -2.8000
siesta: 49 -1090.1483 -1090.2085 -1090.2557 0.0115 -2.8006
siesta: 50 -1090.1484 -1090.2055 -1090.2527 0.0122 -2.8006
siesta: 51 -1090.1484 -1090.1991 -1090.2463 0.0087 -2.8003
siesta: 52 -1090.1485 -1090.1854 -1090.2325 0.0118 -2.8004
siesta: 53 -1090.1484 -1090.1848 -1090.2319 0.0101 -2.8004
siesta: 54 -1090.1484 -1090.1826 -1090.2297 0.0090 -2.8002
siesta: 55 -1090.1486 -1090.1682 -1090.2154 0.0197 -2.8008
siesta: 56 -1090.1484 -1090.1408 -1090.1878 0.0052 -2.8002
siesta: 57 -1090.1484 -1090.1420 -1090.1891 0.0058 -2.8002
siesta: 58 -1090.1484 -1090.1448 -1090.1920 0.0011 -2.8006
siesta: 59 -1090.1484 -1090.1455 -1090.1927 0.0009 -2.8005
siesta: E_KS(eV) = -1090.1499
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.054193 -0.000004 -0.000004
----------------------------------------
Max 16.363474
Res 9.431825 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 16.363474 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Tc.middlep
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 4.000 0.760 -0.086 0.280 0.951 0.747 0.280 0.333 0.221
-0.079 0.015 0.221 0.202 -0.001 -0.001 0.157
2 4.000 0.760 -0.086 0.280 0.951 0.747 0.280 0.333 0.221
-0.079 0.015 0.221 0.202 -0.001 -0.001 0.157
mulliken: Qtot = 8.000
mulliken: Spin DOWN
Species: Tc.middlep
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 3.000 0.561 -0.030 0.279 0.495 0.405 0.279 0.226 0.222
0.005 0.076 0.222 0.219 -0.001 -0.001 0.043
2 3.000 0.561 -0.030 0.279 0.495 0.405 0.279 0.226 0.222
0.005 0.076 0.222 0.219 -0.001 -0.001 0.043
mulliken: Qtot = 6.000
* Maximum dynamic memory allocated = 66 MB
siesta: ==============================
Begin CG move = 2
==============================
outcoor: Atomic coordinates (Ang):
0.10295773 -0.00000001 -0.00000001 1 Tc.mid 1
1.97937945 0.00000005 0.00000005 1 Tc.mid 2
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 19.777 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 3 x 2 x 2 = 12
superc: Number of atoms, orbitals, and projectors: 24 360 384
outcell: Unit cell vectors (Ang):
13.184722 0.000000 0.000000
0.000000 13.300181 0.000000
0.000000 0.000000 13.300181
outcell: Cell vector modules (Ang) : 13.184722 13.300181 13.300181
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 2332.3089
InitMesh: MESH = 100 x 100 x 100 = 1000000
InitMesh: Mesh cutoff (required, used) = 150.000 156.238 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -1096.8867 -1082.3152 -1082.3624 1.3305 -4.4126
siesta: 2 -1099.0898 -1088.6900 -1088.6900 1.9891 -1.0636
siesta: 3 -1093.0097 -1086.5227 -1086.5227 0.7788 -3.3438
siesta: 4 -1092.8296 -1089.4760 -1089.4760 1.4258 -2.4510
siesta: 5 -1092.3738 -1088.2886 -1088.3295 0.5691 -3.0940
siesta: 6 -1092.3345 -1090.0007 -1090.0008 0.3279 -2.8622
siesta: 7 -1092.3431 -1090.2811 -1090.2962 0.3379 -2.8682
siesta: 8 -1092.4494 -1090.9340 -1090.9449 0.1739 -2.8012
siesta: 9 -1092.4008 -1091.3441 -1091.3728 0.2625 -2.8567
siesta: 10 -1092.4006 -1091.3867 -1091.3929 0.2584 -2.8546
siesta: 11 -1092.3826 -1092.0187 -1092.0249 0.1951 -2.8200
siesta: 12 -1092.3386 -1093.0213 -1093.0266 0.0820 -2.7684
siesta: 13 -1092.3188 -1093.1152 -1093.1182 0.0736 -2.7616
siesta: 14 -1092.3037 -1093.1632 -1093.1655 0.0606 -2.7521
siesta: 15 -1092.2893 -1093.1973 -1093.1990 0.0360 -2.7338
siesta: 16 -1092.2889 -1093.1104 -1093.1116 0.0336 -2.7293
siesta: 17 -1092.2900 -1092.6117 -1092.6129 0.0289 -2.7150
siesta: 18 -1092.2886 -1092.4416 -1092.4436 0.0308 -2.7115
siesta: 19 -1092.2879 -1092.3765 -1092.3788 0.0265 -2.7135
siesta: 20 -1092.2876 -1092.2833 -1092.2856 0.0186 -2.7193
siesta: 21 -1092.2874 -1092.2156 -1092.2180 0.0110 -2.7258
siesta: 22 -1092.2874 -1092.2204 -1092.2228 0.0088 -2.7285
siesta: 23 -1092.2875 -1092.2178 -1092.2201 0.0051 -2.7341
siesta: 24 -1092.2876 -1092.2303 -1092.2324 0.0040 -2.7388
siesta: 25 -1092.2876 -1092.2409 -1092.2429 0.0034 -2.7392
siesta: 26 -1092.2877 -1092.2709 -1092.2729 0.0025 -2.7388
siesta: 27 -1092.2877 -1092.2791 -1092.2810 0.0023 -2.7387
siesta: 28 -1092.2876 -1092.2828 -1092.2848 0.0021 -2.7382
siesta: 29 -1092.2876 -1092.2882 -1092.2902 0.0016 -2.7373
siesta: 30 -1092.2876 -1092.2904 -1092.2924 0.0013 -2.7368
siesta: 31 -1092.2876 -1092.2904 -1092.2924 0.0010 -2.7366
siesta: 32 -1092.2876 -1092.2913 -1092.2933 0.0005 -2.7360
siesta: E_KS(eV) = -1092.2909
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.073027 0.000002 0.000002
----------------------------------------
Max 3.740609
Res 2.138664 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 3.740609 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Tc.middlep
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 4.000 0.512 0.016 0.482 1.140 0.948 0.482 0.564 0.018
-0.141 -0.080 0.018 0.043 0.000 0.000 -0.002
2 4.000 0.512 0.016 0.482 1.140 0.948 0.482 0.564 0.018
-0.141 -0.080 0.018 0.043 0.000 0.000 -0.002
mulliken: Qtot = 8.000
mulliken: Spin DOWN
Species: Tc.middlep
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 3.000 0.543 -0.017 0.488 0.581 0.532 0.488 0.436 0.011
-0.081 -0.038 0.011 0.047 0.001 0.001 -0.002
2 3.000 0.543 -0.017 0.488 0.581 0.532 0.488 0.435 0.011
-0.081 -0.038 0.011 0.047 0.001 0.001 -0.002
mulliken: Qtot = 6.000
cgvc: Finished line minimization 1. Mean atomic displacement = 0.2041
* Maximum dynamic memory allocated = 68 MB
siesta: ==============================
Begin CG move = 3
==============================
outcoor: Atomic coordinates (Ang):
0.20716487 -0.00000014 0.00000002 1 Tc.mid 1
1.86335276 0.00000024 0.00000010 1 Tc.mid 2
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 19.633 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 3 x 2 x 2 = 12
superc: Number of atoms, orbitals, and projectors: 24 360 384
outcell: Unit cell vectors (Ang):
13.088905 0.000000 0.000000
0.000000 13.300735 0.000000
0.000000 0.000000 13.300735
outcell: Cell vector modules (Ang) : 13.088905 13.300735 13.300735
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 2315.5523
InitMesh: MESH = 100 x 100 x 100 = 1000000
InitMesh: Mesh cutoff (required, used) = 150.000 156.225 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -1092.8474 -1091.9407 -1091.9427 1.5544 -2.5003
siesta: 2 -1095.5189 -1090.8658 -1090.9108 1.7122 -5.9121
siesta: 3 -1093.0054 -1091.9069 -1091.9341 0.8237 -3.8738
siesta: 4 -1092.6597 -1092.0729 -1092.0729 0.4486 -3.1005
siesta: 5 -1092.6051 -1092.2306 -1092.2306 1.4672 -2.4666
siesta: 6 -1092.6205 -1092.1481 -1092.1960 0.4292 -3.0512
siesta: 7 -1092.5168 -1092.4312 -1092.4312 0.2621 -2.7331
siesta: 8 -1092.5001 -1092.4442 -1092.4457 0.1879 -2.6619
siesta: 9 -1092.4752 -1092.4782 -1092.4835 0.6188 -2.4996
siesta: 10 -1092.5171 -1092.4391 -1092.4805 0.2651 -2.7357
siesta: 11 -1092.5198 -1092.4543 -1092.4558 0.2830 -2.7481
siesta: 12 -1092.5024 -1092.4853 -1092.4866 0.2101 -2.6807
siesta: 13 -1092.4775 -1092.5189 -1092.5234 0.7437 -2.5001
siesta: 14 -1092.4944 -1092.4923 -1092.5369 0.1469 -2.6455
siesta: 15 -1092.4845 -1092.5001 -1092.5083 0.0062 -2.5985
siesta: 16 -1092.4840 -1092.4996 -1092.5160 0.0213 -2.5935
siesta: 17 -1092.4871 -1092.4951 -1092.5123 0.0242 -2.6055
siesta: 18 -1092.4863 -1092.4955 -1092.5094 0.0114 -2.6016
siesta: 19 -1092.4863 -1092.4945 -1092.5092 0.0067 -2.6001
siesta: 20 -1092.4866 -1092.4917 -1092.5064 0.0026 -2.5984
siesta: 21 -1092.4867 -1092.4896 -1092.5040 0.0025 -2.5971
siesta: 22 -1092.4866 -1092.4885 -1092.5027 0.0014 -2.5966
siesta: 23 -1092.4866 -1092.4874 -1092.5017 0.0001 -2.5960
siesta: E_KS(eV) = -1092.4873
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.083912 0.000001 -0.000005
----------------------------------------
Max 2.365362
Res 1.341638 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.365362 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Tc.middlep
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 4.000 0.557 -0.008 0.417 1.121 0.907 0.417 0.481 0.084
-0.138 -0.057 0.084 0.104 -0.002 -0.002 0.032
2 4.000 0.557 -0.008 0.417 1.121 0.908 0.417 0.481 0.084
-0.138 -0.057 0.084 0.104 -0.002 -0.002 0.032
mulliken: Qtot = 8.000
mulliken: Spin DOWN
Species: Tc.middlep
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 3.000 0.552 -0.026 0.422 0.562 0.493 0.422 0.355 0.080
-0.062 -0.004 0.080 0.111 -0.001 -0.001 0.020
2 3.000 0.552 -0.026 0.422 0.562 0.493 0.422 0.355 0.080
-0.062 -0.004 0.080 0.111 -0.001 -0.001 0.020
mulliken: Qtot = 6.000
* Maximum dynamic memory allocated = 69 MB
siesta: ==============================
Begin CG move = 4
==============================
outcoor: Atomic coordinates (Ang):
0.16750789 -0.00000009 0.00000001 1 Tc.mid 1
1.90753408 0.00000017 0.00000008 1 Tc.mid 2
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 19.688 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 3 x 2 x 2 = 12
superc: Number of atoms, orbitals, and projectors: 24 360 384
outcell: Unit cell vectors (Ang):
13.125536 0.000000 0.000000
0.000000 13.300523 0.000000
0.000000 0.000000 13.300523
outcell: Cell vector modules (Ang) : 13.125536 13.300523 13.300523
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 2321.9586
InitMesh: MESH = 100 x 100 x 100 = 1000000
InitMesh: Mesh cutoff (required, used) = 150.000 156.230 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -1092.6635 -1092.1380 -1092.1522 0.1554 -2.7187
siesta: 2 -1092.7232 -1092.5188 -1092.5197 1.8211 -2.3766
siesta: 3 -1092.6259 -1092.2160 -1092.2551 0.1319 -2.6901
siesta: 4 -1092.5681 -1092.4712 -1092.4732 0.1103 -2.5981
siesta: 5 -1092.5712 -1092.4929 -1092.5122 0.0359 -2.6192
siesta: 6 -1092.5739 -1092.5144 -1092.5284 0.0224 -2.6375
siesta: 7 -1092.5777 -1092.5583 -1092.5682 0.0526 -2.6640
siesta: 8 -1092.5774 -1092.5637 -1092.5686 0.0410 -2.6546
siesta: 9 -1092.5746 -1092.5426 -1092.5476 0.0153 -2.6302
siesta: 10 -1092.5744 -1092.5423 -1092.5499 0.0103 -2.6273
siesta: 11 -1092.5762 -1092.5684 -1092.5762 0.0069 -2.6316
siesta: 12 -1092.5759 -1092.5713 -1092.5775 0.0024 -2.6280
siesta: 13 -1092.5757 -1092.5717 -1092.5782 0.0030 -2.6274
siesta: 14 -1092.5751 -1092.5714 -1092.5780 0.0007 -2.6281
siesta: E_KS(eV) = -1092.5719
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.024619 -0.000002 0.000001
----------------------------------------
Max 0.331366
Res 0.184344 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.331366 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Tc.middlep
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 4.000 0.531 0.005 0.446 1.135 0.929 0.446 0.516 0.055
-0.142 -0.068 0.055 0.079 -0.001 -0.001 0.015
2 4.000 0.531 0.005 0.446 1.135 0.929 0.446 0.516 0.055
-0.142 -0.068 0.055 0.080 -0.001 -0.001 0.015
mulliken: Qtot = 8.000
mulliken: Spin DOWN
Species: Tc.middlep
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 3.000 0.548 -0.023 0.451 0.571 0.510 0.451 0.389 0.049
-0.071 -0.019 0.049 0.085 -0.001 -0.001 0.010
2 3.000 0.548 -0.023 0.451 0.571 0.510 0.451 0.388 0.049
-0.071 -0.019 0.049 0.085 -0.001 -0.001 0.010
mulliken: Qtot = 6.000
cgvc: Finished line minimization 2. Mean atomic displacement = 0.1261
* Maximum dynamic memory allocated = 69 MB
siesta: ==============================
Begin CG move = 5
==============================
outcoor: Atomic coordinates (Ang):
0.23331679 -0.00000099 -0.00000068 1 Tc.mid 1
1.83848211 0.00000059 0.00000133 1 Tc.mid 2
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 19.585 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 3 x 2 x 2 = 12
superc: Number of atoms, orbitals, and projectors: 24 360 384
outcell: Unit cell vectors (Ang):
13.056908 0.000001 0.000000
0.000001 13.304204 0.000000
0.000000 0.000000 13.304204
outcell: Cell vector modules (Ang) : 13.056908 13.304204 13.304204
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 2311.0967
InitMesh: MESH = 100 x 100 x 100 = 1000000
InitMesh: Mesh cutoff (required, used) = 150.000 156.143 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -1092.5403 -1092.2176 -1092.2247 1.8090 -2.4132
siesta: 2 -1095.7142 -1090.7124 -1090.7524 2.0105 -6.0667
siesta: 3 -1092.8010 -1091.8813 -1091.9181 0.9665 -3.7456
siesta: 4 -1092.4814 -1092.1008 -1092.1008 0.5951 -3.0988
siesta: 5 -1092.6132 -1092.2801 -1092.2801 2.0049 -2.2325
siesta: 6 -1092.3682 -1092.2243 -1092.2726 0.2674 -2.7101
siesta: 7 -1092.3422 -1092.2570 -1092.2645 0.0648 -2.6169
siesta: 8 -1092.3374 -1092.2655 -1092.2891 0.0706 -2.6245
siesta: 9 -1092.3065 -1092.3377 -1092.3574 0.2938 -2.5280
siesta: 10 -1092.3167 -1092.3251 -1092.3561 0.0241 -2.5754
siesta: 11 -1092.3154 -1092.3237 -1092.3426 0.0376 -2.5745
siesta: 12 -1092.3128 -1092.3097 -1092.3297 0.0294 -2.5910
siesta: 13 -1092.3143 -1092.3095 -1092.3313 0.0024 -2.5969
siesta: 14 -1092.3142 -1092.3100 -1092.3302 0.0024 -2.5965
siesta: 15 -1092.3141 -1092.3136 -1092.3340 0.0004 -2.5982
siesta: E_KS(eV) = -1092.3137
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.037666 0.000001 -0.000007
----------------------------------------
Max 4.268170
Res 2.453380 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 4.268170 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Tc.middlep
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 4.000 0.581 -0.018 0.397 1.106 0.889 0.397 0.457 0.105
-0.133 -0.049 0.105 0.121 -0.002 -0.002 0.047
2 4.000 0.581 -0.018 0.397 1.106 0.889 0.397 0.457 0.105
-0.133 -0.049 0.105 0.121 -0.002 -0.002 0.047
mulliken: Qtot = 8.000
mulliken: Spin DOWN
Species: Tc.middlep
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 3.000 0.554 -0.027 0.400 0.554 0.480 0.400 0.332 0.102
-0.054 0.007 0.102 0.128 -0.002 -0.002 0.026
2 3.000 0.554 -0.027 0.400 0.554 0.480 0.400 0.332 0.102
-0.054 0.007 0.102 0.128 -0.002 -0.002 0.026
mulliken: Qtot = 6.000
* Maximum dynamic memory allocated = 69 MB
siesta: ==============================
Begin CG move = 6
==============================
outcoor: Atomic coordinates (Ang):
0.17219429 -0.00000015 -0.00000004 1 Tc.mid 1
1.90262051 0.00000020 0.00000017 1 Tc.mid 2
siesta: k-grid: Number of k-points = 18
siesta: k-grid: Cutoff = 19.681 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 3 0.000
superc: Internal auxiliary supercell: 3 x 2 x 2 = 12
superc: Number of atoms, orbitals, and projectors: 24 360 384
outcell: Unit cell vectors (Ang):
13.120673 0.000000 0.000000
0.000000 13.300784 0.000000
0.000000 0.000000 13.300784
outcell: Cell vector modules (Ang) : 13.120673 13.300784 13.300784
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 2321.1894
InitMesh: MESH = 100 x 100 x 100 = 1000000
InitMesh: Mesh cutoff (required, used) = 150.000 156.224 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -1092.7844 -1091.6954 -1091.7157 0.2698 -2.8074
siesta: 2 -1093.0044 -1092.4309 -1092.4310 1.9343 -2.1864
siesta: 3 -1092.6900 -1091.8665 -1091.9136 0.2283 -2.7537
siesta: 4 -1092.5696 -1092.3666 -1092.3673 0.2017 -2.5884
siesta: 5 -1092.5798 -1092.2518 -1092.2781 0.0998 -2.6611
siesta: 6 -1092.5738 -1092.4096 -1092.4162 0.0421 -2.6295
siesta: 7 -1092.5766 -1092.4587 -1092.4723 0.0379 -2.6401
siesta: 8 -1092.5780 -1092.4896 -1092.5006 0.0430 -2.6438
siesta: 9 -1092.5787 -1092.5472 -1092.5572 0.0393 -2.6431
siesta: 10 -1092.5762 -1092.5819 -1092.5903 0.0171 -2.6250
siesta: 11 -1092.5761 -1092.5787 -1092.5863 0.0129 -2.6198
siesta: 12 -1092.5760 -1092.5548 -1092.5623 0.0093 -2.6203
siesta: 13 -1092.5760 -1092.5512 -1092.5590 0.0074 -2.6211
siesta: 14 -1092.5764 -1092.5725 -1092.5803 0.0031 -2.6248
siesta: 15 -1092.5764 -1092.5763 -1092.5836 0.0017 -2.6243
siesta: 16 -1092.5762 -1092.5779 -1092.5852 0.0005 -2.6231
siesta: E_KS(eV) = -1092.5778
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.012111 0.000004 0.000000
----------------------------------------
Max 0.020103
Res 0.008832 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.020103 constrained
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Tc.middlep
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 4.000 0.533 0.004 0.443 1.134 0.927 0.443 0.513 0.058
-0.142 -0.067 0.058 0.082 -0.001 -0.001 0.016
2 4.000 0.533 0.004 0.443 1.134 0.927 0.443 0.513 0.058
-0.142 -0.067 0.058 0.082 -0.001 -0.001 0.016
mulliken: Qtot = 8.000
mulliken: Spin DOWN
Species: Tc.middlep
Atom Qatom Qorb
5s 5s 4dxy 4dyz 4dz2 4dxz 4dx2-y2 4dxy
4dyz 4dz2 4dxz 4dx2-y2 5Ppy 5Ppz 5Ppx
1 3.000 0.549 -0.023 0.449 0.571 0.509 0.449 0.385 0.052
-0.071 -0.018 0.052 0.087 -0.001 -0.001 0.011
2 3.000 0.549 -0.023 0.449 0.571 0.509 0.449 0.385 0.052
-0.071 -0.018 0.052 0.087 -0.001 -0.001 0.011
mulliken: Qtot = 6.000
outcoor: Relaxed atomic coordinates (Ang):
0.17219429 -0.00000015 -0.00000004 1 Tc.mid 1
1.90262051 0.00000020 0.00000017 1 Tc.mid 2
outcell: Unit cell vectors (Ang):
13.120673 0.000000 0.000000
0.000000 13.300784 0.000000
0.000000 0.000000 13.300784
outcell: Cell vector modules (Ang) : 13.120673 13.300784 13.300784
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 2321.1894
coxmol: Writing XMOL coordinates into file Tc2.xyz
siesta: Eigenvalues (eV):
ik is eps
1 1 -8.27 -8.27 -8.01 -5.44 -5.44 -4.50 -2.73 -2.73 -2.53 -0.95
-0.95 -0.59 -0.59 0.26 3.56 4.67 4.67 4.89 5.39 15.60
15.61 17.62 17.62 18.61 18.77 18.78 20.50 22.02 22.37 22.37
1 2 -7.92 -7.92 -7.57 -4.55 -4.55 -4.23 -2.25 -1.72 -1.71 -0.47
-0.47 -0.26 -0.26 0.87 3.63 5.01 5.06 5.06 5.50 16.12
16.12 17.81 17.81 18.97 19.37 19.37 21.08 22.51 22.63 22.63
2 1 -8.27 -8.27 -8.01 -5.44 -5.44 -4.50 -2.73 -2.73 -2.53 -0.95
-0.95 -0.59 -0.59 0.26 3.56 4.67 4.67 4.89 5.39 15.60
15.61 17.62 17.62 18.61 18.77 18.78 20.50 22.02 22.37 22.37
2 2 -7.92 -7.92 -7.57 -4.55 -4.55 -4.23 -2.25 -1.72 -1.71 -0.47
-0.47 -0.26 -0.26 0.87 3.63 5.01 5.06 5.06 5.50 16.12
16.12 17.81 17.81 18.97 19.37 19.37 21.08 22.51 22.63 22.63
3 1 -8.27 -8.27 -8.01 -5.44 -5.44 -4.50 -2.73 -2.73 -2.53 -0.95
-0.95 -0.59 -0.59 0.26 3.56 4.67 4.67 4.89 5.39 15.60
15.61 17.62 17.62 18.61 18.77 18.78 20.50 22.02 22.37 22.37
3 2 -7.92 -7.92 -7.57 -4.55 -4.55 -4.23 -2.25 -1.72 -1.71 -0.47
-0.47 -0.26 -0.26 0.87 3.63 5.01 5.06 5.06 5.50 16.12
16.12 17.81 17.81 18.97 19.37 19.37 21.08 22.51 22.63 22.63
4 1 -8.27 -8.27 -8.01 -5.44 -5.44 -4.50 -2.73 -2.73 -2.53 -0.95
-0.95 -0.59 -0.59 0.26 3.56 4.67 4.67 4.89 5.39 15.60
15.61 17.62 17.62 18.61 18.77 18.78 20.50 22.02 22.37 22.37
4 2 -7.92 -7.92 -7.57 -4.55 -4.55 -4.23 -2.25 -1.72 -1.71 -0.47
-0.47 -0.26 -0.26 0.87 3.63 5.01 5.06 5.06 5.50 16.12
16.12 17.81 17.81 18.97 19.37 19.37 21.08 22.51 22.63 22.63
5 1 -8.27 -8.27 -8.01 -5.44 -5.44 -4.50 -2.73 -2.73 -2.53 -0.95
-0.95 -0.59 -0.59 0.26 3.56 4.67 4.67 4.89 5.39 15.60
15.61 17.62 17.62 18.61 18.77 18.78 20.50 22.02 22.37 22.37
5 2 -7.92 -7.92 -7.57 -4.55 -4.55 -4.23 -2.25 -1.72 -1.71 -0.47
-0.47 -0.26 -0.26 0.87 3.63 5.01 5.06 5.06 5.50 16.12
16.12 17.81 17.81 18.97 19.37 19.37 21.08 22.51 22.63 22.63
6 1 -8.27 -8.27 -8.01 -5.44 -5.44 -4.50 -2.73 -2.73 -2.53 -0.95
-0.95 -0.59 -0.59 0.26 3.56 4.67 4.67 4.89 5.39 15.60
15.61 17.62 17.62 18.61 18.77 18.78 20.50 22.02 22.37 22.37
6 2 -7.92 -7.92 -7.57 -4.55 -4.55 -4.23 -2.25 -1.72 -1.71 -0.47
-0.47 -0.26 -0.26 0.87 3.63 5.01 5.06 5.06 5.50 16.12
16.12 17.81 17.81 18.97 19.37 19.37 21.08 22.51 22.63 22.63
7 1 -8.27 -8.27 -8.01 -5.44 -5.44 -4.50 -2.73 -2.73 -2.53 -0.95
-0.95 -0.59 -0.59 0.26 3.56 4.67 4.67 4.89 5.39 15.60
15.61 17.62 17.62 18.61 18.77 18.78 20.50 22.02 22.37 22.37
7 2 -7.92 -7.92 -7.57 -4.55 -4.55 -4.23 -2.25 -1.72 -1.71 -0.47
-0.47 -0.26 -0.26 0.87 3.63 5.01 5.06 5.06 5.50 16.12
16.12 17.81 17.81 18.97 19.37 19.37 21.08 22.51 22.63 22.63
8 1 -8.27 -8.27 -8.01 -5.44 -5.44 -4.50 -2.73 -2.73 -2.53 -0.95
-0.95 -0.59 -0.59 0.26 3.56 4.67 4.67 4.89 5.39 15.60
15.61 17.62 17.62 18.61 18.77 18.78 20.50 22.02 22.37 22.37
8 2 -7.92 -7.92 -7.57 -4.55 -4.55 -4.23 -2.25 -1.72 -1.71 -0.47
-0.47 -0.26 -0.26 0.87 3.63 5.01 5.06 5.06 5.50 16.12
16.12 17.81 17.81 18.97 19.37 19.37 21.08 22.51 22.63 22.63
9 1 -8.27 -8.27 -8.01 -5.44 -5.44 -4.50 -2.73 -2.73 -2.53 -0.95
-0.95 -0.59 -0.59 0.26 3.56 4.67 4.67 4.89 5.39 15.60
15.61 17.62 17.62 18.61 18.77 18.78 20.50 22.02 22.37 22.37
9 2 -7.92 -7.92 -7.57 -4.55 -4.55 -4.23 -2.25 -1.72 -1.71 -0.47
-0.47 -0.26 -0.26 0.87 3.63 5.01 5.06 5.06 5.50 16.12
16.12 17.81 17.81 18.97 19.37 19.37 21.08 22.51 22.63 22.63
10 1 -8.27 -8.27 -8.01 -5.44 -5.44 -4.50 -2.73 -2.73 -2.53 -0.95
-0.95 -0.59 -0.59 0.26 3.56 4.67 4.67 4.89 5.39 15.60
15.61 17.62 17.62 18.61 18.77 18.78 20.50 22.02 22.37 22.37
10 2 -7.92 -7.92 -7.57 -4.55 -4.55 -4.23 -2.25 -1.72 -1.71 -0.47
-0.47 -0.26 -0.26 0.87 3.63 5.01 5.06 5.06 5.50 16.12
16.12 17.81 17.81 18.97 19.37 19.37 21.08 22.51 22.63 22.63
11 1 -8.27 -8.27 -8.01 -5.44 -5.44 -4.50 -2.73 -2.73 -2.53 -0.95
-0.95 -0.59 -0.59 0.26 3.56 4.67 4.67 4.89 5.39 15.60
15.61 17.62 17.62 18.61 18.77 18.78 20.50 22.02 22.37 22.37
11 2 -7.92 -7.92 -7.57 -4.55 -4.55 -4.23 -2.25 -1.72 -1.71 -0.47
-0.47 -0.26 -0.26 0.87 3.63 5.01 5.06 5.06 5.50 16.12
16.12 17.81 17.81 18.97 19.37 19.37 21.08 22.51 22.63 22.63
12 1 -8.27 -8.27 -8.01 -5.44 -5.44 -4.50 -2.73 -2.73 -2.53 -0.95
-0.95 -0.59 -0.59 0.26 3.56 4.67 4.67 4.89 5.39 15.60
15.61 17.62 17.62 18.61 18.77 18.78 20.50 22.02 22.37 22.37
12 2 -7.92 -7.92 -7.57 -4.55 -4.55 -4.23 -2.25 -1.72 -1.71 -0.47
-0.47 -0.26 -0.26 0.87 3.63 5.01 5.06 5.06 5.50 16.12
16.12 17.81 17.81 18.97 19.37 19.37 21.08 22.51 22.63 22.63
13 1 -8.27 -8.27 -8.01 -5.44 -5.44 -4.50 -2.73 -2.73 -2.53 -0.95
-0.95 -0.59 -0.59 0.26 3.56 4.67 4.67 4.89 5.39 15.60
15.61 17.62 17.62 18.61 18.77 18.78 20.50 22.02 22.37 22.37
13 2 -7.92 -7.92 -7.57 -4.55 -4.55 -4.23 -2.25 -1.72 -1.71 -0.47
-0.47 -0.26 -0.26 0.87 3.63 5.01 5.06 5.06 5.50 16.12
16.12 17.81 17.81 18.97 19.37 19.37 21.08 22.51 22.63 22.63
14 1 -8.27 -8.27 -8.01 -5.44 -5.44 -4.50 -2.73 -2.73 -2.53 -0.95
-0.95 -0.59 -0.59 0.26 3.56 4.67 4.67 4.89 5.39 15.60
15.61 17.62 17.62 18.61 18.77 18.78 20.50 22.02 22.37 22.37
14 2 -7.92 -7.92 -7.57 -4.55 -4.55 -4.23 -2.25 -1.72 -1.71 -0.47
-0.47 -0.26 -0.26 0.87 3.63 5.01 5.06 5.06 5.50 16.12
16.12 17.81 17.81 18.97 19.37 19.37 21.08 22.51 22.63 22.63
15 1 -8.27 -8.27 -8.01 -5.44 -5.44 -4.50 -2.73 -2.73 -2.53 -0.95
-0.95 -0.59 -0.59 0.26 3.56 4.67 4.67 4.89 5.39 15.60
15.61 17.62 17.62 18.61 18.77 18.78 20.50 22.02 22.37 22.37
15 2 -7.92 -7.92 -7.57 -4.55 -4.55 -4.23 -2.25 -1.72 -1.71 -0.47
-0.47 -0.26 -0.26 0.87 3.63 5.01 5.06 5.06 5.50 16.12
16.12 17.81 17.81 18.97 19.37 19.37 21.08 22.51 22.63 22.63
16 1 -8.27 -8.27 -8.01 -5.44 -5.44 -4.50 -2.73 -2.73 -2.53 -0.95
-0.95 -0.59 -0.59 0.26 3.56 4.67 4.67 4.89 5.39 15.60
15.61 17.62 17.62 18.61 18.77 18.78 20.50 22.02 22.37 22.37
16 2 -7.92 -7.92 -7.57 -4.55 -4.55 -4.23 -2.25 -1.72 -1.71 -0.47
-0.47 -0.26 -0.26 0.87 3.63 5.01 5.06 5.06 5.50 16.12
16.12 17.81 17.81 18.97 19.37 19.37 21.08 22.51 22.63 22.63
17 1 -8.27 -8.27 -8.01 -5.44 -5.44 -4.50 -2.73 -2.73 -2.53 -0.95
-0.95 -0.59 -0.59 0.26 3.56 4.67 4.67 4.89 5.39 15.60
15.61 17.62 17.62 18.61 18.77 18.78 20.50 22.02 22.37 22.37
17 2 -7.92 -7.92 -7.57 -4.55 -4.55 -4.23 -2.25 -1.72 -1.71 -0.47
-0.47 -0.26 -0.26 0.87 3.63 5.01 5.06 5.06 5.50 16.12
16.12 17.81 17.81 18.97 19.37 19.37 21.08 22.51 22.63 22.63
18 1 -8.27 -8.27 -8.01 -5.44 -5.44 -4.50 -2.73 -2.73 -2.53 -0.95
-0.95 -0.59 -0.59 0.26 3.56 4.67 4.67 4.89 5.39 15.60
15.61 17.62 17.62 18.61 18.77 18.78 20.50 22.02 22.37 22.37
18 2 -7.92 -7.92 -7.57 -4.55 -4.55 -4.23 -2.25 -1.72 -1.71 -0.47
-0.47 -0.26 -0.26 0.87 3.63 5.01 5.06 5.06 5.50 16.12
16.12 17.81 17.81 18.97 19.37 19.37 21.08 22.51 22.63 22.63
siesta: Fermi energy = -2.623108 eV
siesta: Program's energy decomposition (eV):
siesta:-Eions = -909.298633
siesta: Ena = 87.367424
siesta: Ekin = 681.509185
siesta: Enl = -268.190634
siesta: DEna = -20.318426
siesta: DUscf = 2.566702
siesta: DUext = 0.000000
siesta: Exc = -666.213384
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -1092.576246
siesta: Etot = -1092.577766
siesta: FreeEng = -1092.585216
siesta: Final energy (eV):
siesta: Kinetic = 681.509185
siesta: Hartree = 699.583181
siesta: Ext. field = 0.000000
siesta: Exch.-corr. = -666.213384
siesta: Ion-electron = -1919.096527
siesta: Ion-ion = 111.639779
siesta: Ekinion = 0.000000
siesta: Total = -1092.577766
siesta: Stress tensor (static) (eV/Ang**3):
siesta: 0.000027 0.000000 0.000000
siesta: 0.000000 -0.000012 0.000000
siesta: 0.000000 0.000000 -0.000012
siesta: Constrained stress tensor (static) (eV/Ang**3):
siesta: 0.000027 0.000000 0.000000
siesta: 0.000000 -0.000012 0.000000
siesta: 0.000000 0.000000 -0.000012
siesta: Cell volume = 2321.189382 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: -0.00000001 0.00000003 Ry/Bohr**3
siesta: -0.00000118 0.00000231 eV/Ang**3
siesta: -0.00189663 0.00369622 kBar
siesta: Total spin polarization (Qup-Qdown) = 1.999392
siesta: Electric dipole (a.u.) = 0.000043 0.000000 0.000000
siesta: Electric dipole (Debye) = 0.000110 0.000000 0.000000
* Maximum dynamic memory allocated : Node 0 = 69 MB
* Maximum memory occured during poison
timer: CPU execution times:
timer: Routine Calls Time/call Tot.time %
timer: siesta 1 738.970 738.970 100.00
timer: Setup 1 0.620 0.620 0.08
timer: bands 1 0.000 0.000 0.00
timer: writewave 1 0.000 0.000 0.00
timer: KSV_init 1 0.000 0.000 0.00
timer: IterMD 7 105.479 738.350 99.92
timer: hsparse 8 0.001 0.010 0.00
timer: overfsm 14 0.085 1.190 0.16
timer: IterSCF 185 3.984 737.110 99.75
timer: kinefsm 14 0.085 1.190 0.16
timer: nlefsm 14 0.162 2.270 0.31
timer: DHSCF 185 3.836 709.580 96.02
timer: DHSCF1 7 0.684 4.790 0.65
timer: DHSCF2 7 2.551 17.860 2.42
timer: REORD 2049 0.010 19.940 2.70
timer: POISON 192 0.503 96.490 13.06
timer: DHSCF3 185 3.633 672.120 90.95
timer: rhoofd 185 0.423 78.230 10.59
timer: CELLXC 185 2.145 396.860 53.70
timer: vmat 185 0.249 46.140 6.24
timer: diagon 178 0.132 23.510 3.18
timer: cdiag 12816 0.001 17.730 2.40
timer: DHSCF4 7 2.053 14.370 1.94
timer: dfscf 7 1.697 11.880 1.61
>> End of run: 11-APR-2005 3:29:14
