Siesta Version: siesta-3.2-pl-5
Architecture : i686-apple-darwin15.0.0--Gfortran
Compiler flags: gfortran -g -O2
SERIAL version
* Running in serial mode
>> Start of run: 25-JAN-2017 13:07:28
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file ****************************
# Created by GDIS version 0.90.0
#
SystemLabel Zn1Al_fcc_FCC
NumberOfAtoms 4
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 13 Al
2 30 Zn
%endblock ChemicalSpeciesLabel
LatticeConstant 3.84 Ang
%block LatticeParameters
1 1 1 90.000000 90.000000 90.000000
%endblock LatticeParameters
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0 0 0 1
0.5 0.5 0 2
0.5 0 0.5 2
0 0.5 0.5 2
%endblock AtomicCoordinatesAndAtomicSpecies
%block kgrid_Monkhorst_Pack # k points
12 0 0 0.000
0 12 0 0.000
0 0 12 0.000
%endblock kgrid_Monkhorst_Pack
MeshCutoff 250.0 Ry
%block PAO.Basis # Define Basis set
Al 2
n=3 0 2
5.81289 3.04130
1.00000 1.00000
n=3 1 2 P 1
6.44483 5.01313
1.00000 1.00000
Zn 2 # Species label, number of l-shells
n=4 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
6.847 5.072
1.000 1.000
n=3 2 2 # n, l, Nzeta
3.665 1.547
1.000 1.000
%endblock PAO.Basis
MaxSCFIterations 300
DM.Tolerance 5.d-4
DM.NumberPulay 10
DM.MixingWeight 0.01
Diag.DivideAndConquer .false.
SolutionMethod diagon
XC.authors PBE # Echange-correlation
XC.functional GGA
###################################################
# Simulation Type
MD.TypeOfRun Broyden
MD.NumCGsteps 0
MD.MaxCGDispl 0.1 Ang
MD.MaxForceTol 0.04 eV/Ang
MD.MaxStressTol 0.001000 GPa
MD.VariableCell .true.
MD.RelaxCellOnly .true.
SlabDipoleCorrection .true.
###########################
WriteForces .true.
************************** End of input data file *****************************
reinit: -----------------------------------------------------------------------
reinit: System Name:
reinit: -----------------------------------------------------------------------
reinit: System Label: Zn1Al_fcc_FCC
reinit: -----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Label: Al Atomic number: 13
Species number: 2 Label: Zn Atomic number: 30
Ground state valence configuration: 3s02 3p01
Reading pseudopotential information in formatted form from Al.psf
Pseudopotential generated from a relativistic atomic calculation
There are spin-orbit pseudopotentials available
Spin-orbit interaction is not included in this calculation
Valence configuration for pseudopotential generation:
3s( 2.00) rc: 2.28
3p( 1.00) rc: 2.28
3d( 0.00) rc: 2.28
4f( 0.00) rc: 2.28
Ground state valence configuration: 4s02 3d10
Reading pseudopotential information in formatted form from Zn.psf
Valence configuration for pseudopotential generation:
4s( 2.00) rc: 2.14
4p( 0.00) rc: 2.14
3d(10.00) rc: 2.14
4f( 0.00) rc: 2.14
For Al, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
For Zn, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
Warning: Empty PAO shell. l = 1
Will have a KB projector anyway...
===============================================================================
Al Z= 13 Mass= 26.980 Charge= 0.17977+309
Lmxo=1 Lmxkb= 3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=3
n=1 nzeta=2 polorb=0
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 5.8129 3.0413
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=3
n=1 nzeta=2 polorb=1
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 6.4448 5.0131
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
===============================================================================
atom: Called for Al (Z = 13)
read_vps: Pseudopotential generation method:
read_vps: ATM 3.2.2 Troullier-Martins
Total valence charge: 3.00000
read_vps: Pseudopotential includes a core correction:
read_vps: Pseudo-core for xc-correction
xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r= 2.4534
V l=1 = -2*Zval/r beyond r= 2.4229
V l=2 = -2*Zval/r beyond r= 2.4229
V l=3 = -2*Zval/r beyond r= 2.4229
All V_l potentials equal beyond r= 2.2478
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 2.4534
VLOCAL1: 99.0% of the norm of Vloc inside 8.591 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 19.579 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 2.67776
atom: Maximum radius for r*vlocal+2*Zval: 2.30474
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= 2.677757 el= -0.569464 Ekb= 3.981824 kbcos= 0.292046
l= 1 rc= 2.745549 el= -0.199425 Ekb= 1.608990 kbcos= 0.255417
l= 2 rc= 2.886326 el= 0.001961 Ekb= -1.154048 kbcos= -0.055097
l= 3 rc= 3.111140 el= 0.003052 Ekb= -0.339449 kbcos= -0.007888
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 3s
izeta = 1
lambda = 1.000000
rc = 5.812541
energy = -0.554173
kinetic = 0.409002
potential(screened) = -0.963175
potential(ionic) = -2.405428
izeta = 2
rmatch = 3.034321
splitnorm = 0.891294
energy = 3.817364
kinetic = 4.676562
potential(screened) = -0.859199
potential(ionic) = -2.231100
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 3p
izeta = 1
lambda = 1.000000
rc = 6.423871
energy = -0.162864
kinetic = 0.675764
potential(screened) = -0.838628
potential(ionic) = -2.200402
izeta = 2
rmatch = 5.002874
splitnorm = 0.266355
energy = -0.011336
kinetic = 1.103145
potential(screened) = -1.114481
potential(ionic) = -2.589707
POLgen: Perturbative polarization orbital with L= 2
POLgen: Polarization orbital for state 3p
izeta = 1
rc = 6.423871
energy = 0.396031
kinetic = 1.061177
potential(screened) = -0.665146
potential(ionic) = -1.955564
atom: Total number of Sankey-type orbitals: 13
atm_pop: Valence configuration (for local Pseudopot. screening):
3s( 2.00)
3p( 1.00)
Vna: chval, zval: 3.00000 3.00000
Vna: Cut-off radius for the neutral-atom potential: 6.423871
comcore: Pseudo-core radius Rcore= 3.395648
atom: _________________________________________________________________________
===============================================================================
Zn Z= 30 Mass= 65.390 Charge= 0.17977+309
Lmxo=2 Lmxkb= 3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=4
n=1 nzeta=2 polorb=1
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 6.8470 5.0720
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=4
L=2 Nsemic=0 Cnfigmx=3
n=1 nzeta=2 polorb=0
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 3.6650 1.5470
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
===============================================================================
atom: Called for Zn (Z = 30)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Total valence charge: 12.00000
xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r= 3.0764
V l=1 = -2*Zval/r beyond r= 3.0764
V l=2 = -2*Zval/r beyond r= 3.0764
V l=3 = -2*Zval/r beyond r= 3.0764
All V_l potentials equal beyond r= 2.1144
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 3.0764
Using large-core scheme for Vlocal
atom: Estimated core radius 3.07645
atom: Including non-local core corrections could be a good idea
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.35777
atom: Maximum radius for r*vlocal+2*Zval: 3.11515
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= 2.195182 el= -0.428170 Ekb= 3.641528 kbcos= 0.209834
l= 1 rc= 2.195182 el= -0.085221 Ekb= 1.185033 kbcos= 0.193783
l= 2 rc= 2.167912 el= -0.776629 Ekb=-16.402020 kbcos= -0.773612
l= 3 rc= 2.195182 el= 0.003130 Ekb= -1.611899 kbcos= -0.007520
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 4s
izeta = 1
lambda = 1.000000
rc = 6.846865
energy = -0.421513
kinetic = 0.364327
potential(screened) = -0.785840
potential(ionic) = -10.198130
izeta = 2
rmatch = 5.072261
splitnorm = 0.250691
energy = -0.300715
kinetic = 0.698757
potential(screened) = -0.999473
potential(ionic) = -11.519293
SPLIT: Orbitals with angular momentum L= 2
SPLIT: Basis orbitals for state 3d
izeta = 1
lambda = 1.000000
rc = 3.664824
energy = -0.769709
kinetic = 11.344692
potential(screened) = -12.114401
potential(ionic) = -29.325261
izeta = 2
rmatch = 1.566353
splitnorm = 0.239282
energy = 0.782278
kinetic = 17.889091
potential(screened) = -17.106813
potential(ionic) = -35.977884
POLgen: Perturbative polarization orbital with L= 1
POLgen: Polarization orbital for state 4s
izeta = 1
rc = 6.846865
energy = -0.028511
kinetic = 0.688555
potential(screened) = -0.717066
potential(ionic) = -9.212158
atom: Total number of Sankey-type orbitals: 15
atm_pop: Valence configuration (for local Pseudopot. screening):
4s( 2.00)
4p( 0.00)
3d(10.00)
Vna: chval, zval: 12.00000 12.00000
Vna: Cut-off radius for the neutral-atom potential: 6.846865
atom: _________________________________________________________________________
prinput: Basis input ----------------------------------------------------------
PAO.BasisType split
%block ChemicalSpeciesLabel
1 13 Al # Species index, atomic number, species label
2 30 Zn # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
Al 2 # Species label, number of l-shells
n=3 0 2 # n, l, Nzeta
5.813 3.034
1.000 1.000
n=3 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
6.424 5.003
1.000 1.000
Zn 2 # Species label, number of l-shells
n=4 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
6.847 5.072
1.000 1.000
n=3 2 2 # n, l, Nzeta
3.665 1.566
1.000 1.000
%endblock PAO.Basis
prinput: ----------------------------------------------------------------------
coor: Atomic-coordinates input format = Fractional
siesta: Atomic coordinates (Bohr) and species
siesta: 0.00000 0.00000 0.00000 1 1
siesta: 3.62828 3.62828 0.00000 2 2
siesta: 3.62828 0.00000 3.62828 2 3
siesta: 0.00000 3.62828 3.62828 2 4
siesta: System type = bulk
initatomlists: Number of atoms, orbitals, and projectors: 4 58 64
siesta: ******************** Simulation parameters ****************************
siesta:
siesta: The following are some of the parameters of the simulation.
siesta: A complete list of the parameters used, including default values,
siesta: can be found in file out.fdf
siesta:
redata: Non-Collinear-spin run = F
redata: SpinPolarized (Up/Down) run = F
redata: Number of spin components = 1
redata: Long output = F
redata: Number of Atomic Species = 2
redata: Charge density info will appear in .RHO file
redata: Write Mulliken Pop. = NO
redata: Mesh Cutoff = 250.0000 Ry
redata: Net charge of the system = 0.0000 |e|
redata: Max. number of SCF Iter = 300
redata: Performing Pulay mixing using = 10 iterations
redata: Mix DM in first SCF step ? = F
redata: Write Pulay info on disk? = F
redata: Discard 1st Pulay DM after kick = F
redata: New DM Mixing Weight = 0.0100
redata: New DM Occupancy tolerance = 0.000000000001
redata: No kicks to SCF
redata: DM Mixing Weight for Kicks = 0.5000
redata: DM Tolerance for SCF = 0.000500
redata: Require Energy convergence for SCF = F
redata: DM Energy tolerance for SCF = 0.000100 eV
redata: Require Harris convergence for SCF = F
redata: DM Harris energy tolerance for SCF = 0.000100 eV
redata: Using Saved Data (generic) = F
redata: Use continuation files for DM = F
redata: Neglect nonoverlap interactions = F
redata: Method of Calculation = Diagonalization
redata: Divide and Conquer = F
redata: Electronic Temperature = 0.0019 Ry
redata: Fix the spin of the system = F
redata: Dynamics option = Broyden coord. optimization
redata: Variable cell = T
redata: Maximum number of CG moves = 0
redata: Force tolerance = 0.0016 Ry/Bohr
redata: Stress tolerance = 0.0010 GPa
redata: ***********************************************************************
Total number of electrons: 39.000000
Total ionic charge: 39.000000
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
k-point displ. along 3 input, could be: 0.00 0.50
Kpoints in: 1008 . Kpoints trimmed: 948
siesta: k-grid: Number of k-points = 948
siesta: k-grid: Cutoff (effective) = 23.040 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 12 0 0 0.000
siesta: k-grid: 0 12 0 0.000
siesta: k-grid: 0 0 12 0.000
Naive supercell factors: 6 6 6
superc: Internal auxiliary supercell: 6 x 6 x 6 = 216
superc: Number of atoms, orbitals, and projectors: 864 12528 13824
* Maximum dynamic memory allocated = 2 MB
siesta: ==============================
Begin CG move = 0
==============================
superc: Internal auxiliary supercell: 6 x 6 x 6 = 216
superc: Number of atoms, orbitals, and projectors: 864 12528 13824
outcell: Unit cell vectors (Ang):
3.840000 0.000000 0.000000
0.000000 3.840000 0.000000
0.000000 0.000000 3.840000
outcell: Cell vector modules (Ang) : 3.840000 3.840000 3.840000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 56.6231
New_DM. Step: 1
Initializing Density Matrix...
InitMesh: MESH = 40 x 40 x 40 = 64000
InitMesh: Mesh cutoff (required, used) = 250.000 299.888 Ry
efield: SlabDipoleCorrection = .true. in input file
efield: A dipole layer will be introduced in the vacuum
efield: region to compensate the system dipole
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e
* Maximum dynamic memory allocated = 69 MB
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Ebs = -332.197001
siesta: Eions = 4532.180669
siesta: Ena = 76.198242
siesta: Ekin = 4680.770977
siesta: Enl = -4035.769059
siesta: DEna = -0.000022
siesta: DUscf = 0.000000
siesta: DUext = -0.000000
siesta: Exc = -751.906419
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -4553.518972
siesta: Etot = -4562.886950
siesta: FreeEng = -4562.886950
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -4553.5190 -4562.8870 -4562.8870 1.3601 -2.5901
timer: Routine,Calls,Time,% = IterSCF 1 15.741 94.99
elaps: Routine,Calls,Wall,% = IterSCF 1 16.484 95.05
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e
siesta: 2 -4553.4976 -4550.4717 -4550.4752 0.3715 -3.0796
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e
siesta: 3 -4552.2524 -4555.0299 -4555.0327 0.7284 -2.9426
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e
siesta: 4 -4552.3879 -4554.6552 -4554.6574 0.7189 -2.9582
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e
siesta: 5 -4552.0285 -4552.0195 -4552.0217 0.1179 -2.9686
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e
siesta: 6 -4552.0278 -4552.0307 -4552.0333 0.1168 -2.9676
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e
siesta: 7 -4552.0149 -4551.9185 -4551.9211 0.0097 -2.9421
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e
siesta: 8 -4552.0149 -4551.9194 -4551.9219 0.0113 -2.9426
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e
siesta: 9 -4552.0147 -4552.0087 -4552.0112 0.0007 -2.9411
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e
siesta: 10 -4552.0147 -4552.0073 -4552.0098 0.0009 -2.9413
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e
siesta: 11 -4552.0147 -4552.0117 -4552.0141 0.0004 -2.9412
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e
siesta: E_KS(eV) = -4552.0146
siesta: E_KS - E_eggbox = -4552.0146
siesta: Atomic forces (eV/Ang):
1 0.000001 0.000001 0.000001
2 0.000001 -0.000001 -0.000004
3 -0.000003 -0.000004 -0.000001
4 -0.000002 -0.000001 0.000002
----------------------------------------
Tot -0.000004 -0.000005 -0.000001
----------------------------------------
Max 0.000004
Res 0.000002 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.000004 constrained
Stress-tensor-Voigt (kbar): -120.38 -120.38 -120.38 0.00 0.00 -0.00
(Free)E + p*V (eV/cell) -4547.7628
Target enthalpy (eV/cell) -4552.0171
siesta: Stress tensor (static) (eV/Ang**3):
-0.075132 0.000000 -0.000000
0.000000 -0.075132 0.000000
-0.000000 0.000000 -0.075132
siesta: Pressure (static): 120.37666066 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.075132 0.000000 -0.000000
0.000000 -0.075132 0.000000
-0.000000 0.000000 -0.075132
siesta: Pressure (total): 120.37666066 kBar
* Maximum dynamic memory allocated = 69 MB
outcell: Unit cell vectors (Ang):
3.840000 0.000000 0.000000
0.000000 3.840000 0.000000
0.000000 0.000000 3.840000
outcell: Cell vector modules (Ang) : 3.840000 3.840000 3.840000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 56.6231
siesta: Program's energy decomposition (eV):
siesta: Ebs = -400.070162
siesta: Eions = 4532.180669
siesta: Ena = 76.198242
siesta: Ekin = 4607.627545
siesta: Enl = -3965.030753
siesta: DEna = -0.451166
siesta: DUscf = 1.079844
siesta: DUext = -0.000000
siesta: Exc = -739.257635
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -4552.014685
siesta: Etot = -4552.014592
siesta: FreeEng = -4552.017052
siesta: Final energy (eV):
siesta: Band Struct. = -400.070162
siesta: Kinetic = 4607.627545
siesta: Hartree = 1406.393421
siesta: Ext. field = -0.000000
siesta: Exch.-corr. = -739.257635
siesta: Ion-electron = -6922.126024
siesta: Ion-ion = -2904.651898
siesta: Ekinion = 0.000000
siesta: Total = -4552.014592
siesta: Stress tensor (static) (eV/Ang**3):
siesta: -0.075132 0.000000 -0.000000
siesta: 0.000000 -0.075132 0.000000
siesta: -0.000000 0.000000 -0.075132
siesta: Cell volume = 56.623104 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: 0.00081829 0.00081829 Ry/Bohr**3
siesta: 0.07513239 0.07513236 eV/Ang**3
siesta: 120.37666066 120.37660962 kBar
(Free)E+ p_basis*V_orbitals = -4549.416515
(Free)Eharris+ p_basis*V_orbitals = -4549.419525
* Maximum dynamic memory allocated : Node 0 = 69 MB
* Maximum memory occured during ranger
timer: CPU execution times:
timer: Routine Calls Time/call Tot.time %
timer: siesta 1 118.937 118.937 100.00
timer: Setup 1 0.194 0.194 0.16
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 1 118.593 118.593 99.71
timer: hsparse 1 0.051 0.051 0.04
timer: overlap 1 0.562 0.562 0.47
timer: IterSCF 11 10.386 114.248 96.06
timer: kinefsm 2 0.275 0.550 0.46
timer: nlefsm 2 1.266 2.533 2.13
timer: DHSCF 12 1.933 23.200 19.51
timer: DHSCF1 1 0.094 0.094 0.08
timer: DHSCF2 1 3.494 3.494 2.94
timer: REORD 98 0.000 0.009 0.01
timer: POISON 13 0.005 0.059 0.05
timer: DHSCF3 12 1.521 18.255 15.35
timer: rhoofd 12 0.906 10.867 9.14
timer: cellXC 12 0.074 0.889 0.75
timer: vmat 12 0.535 6.421 5.40
timer: MolMec 2 0.000 0.000 0.00
timer: diagon 11 8.323 91.553 76.98
timer: c-eigval 10428 0.003 29.795 25.05
timer: c-buildHS 10428 0.002 18.302 15.39
timer: cdiag 20856 0.001 21.877 18.39
timer: cdiag1 20856 0.000 1.253 1.05
timer: cdiag2 20856 0.000 3.589 3.02
timer: cdiag3 20856 0.001 16.249 13.66
timer: cdiag4 20856 0.000 0.471 0.40
timer: c-eigvec 10428 0.003 28.489 23.95
timer: c-buildD 10428 0.003 32.948 27.70
timer: DHSCF4 1 1.354 1.354 1.14
timer: dfscf 1 1.154 1.154 0.97
timer: overfsm 1 0.013 0.013 0.01
timer: optical 1 0.000 0.000 0.00
elaps: ELAPSED times:
elaps: Routine Calls Time/call Tot.time %
elaps: siesta 1 126.466 126.466 100.00
elaps: Setup 1 0.202 0.202 0.16
elaps: bands 1 0.000 0.000 0.00
elaps: writewave 1 0.001 0.001 0.00
elaps: KSV_init 1 0.000 0.000 0.00
elaps: IterMD 1 126.100 126.100 99.71
elaps: hsparse 1 0.054 0.054 0.04
elaps: overlap 1 0.578 0.578 0.46
elaps: IterSCF 11 11.044 121.486 96.06
elaps: kinefsm 2 0.280 0.560 0.44
elaps: nlefsm 2 1.351 2.702 2.14
elaps: DHSCF 12 2.044 24.533 19.40
elaps: DHSCF1 1 0.096 0.096 0.08
elaps: DHSCF2 1 3.679 3.679 2.91
elaps: REORD 98 0.000 0.009 0.01
elaps: POISON 13 0.005 0.061 0.05
elaps: DHSCF3 12 1.608 19.292 15.25
elaps: rhoofd 12 0.958 11.495 9.09
elaps: cellXC 12 0.079 0.946 0.75
elaps: vmat 12 0.564 6.770 5.35
elaps: MolMec 2 0.000 0.000 0.00
elaps: diagon 11 8.865 97.513 77.11
elaps: c-eigval 10428 0.003 31.515 24.92
elaps: c-buildHS 10428 0.002 19.434 15.37
elaps: cdiag 20856 0.001 23.117 18.28
elaps: cdiag1 20856 0.000 1.339 1.06
elaps: cdiag2 20856 0.000 3.786 2.99
elaps: cdiag3 20856 0.001 17.214 13.61
elaps: cdiag4 20856 0.000 0.470 0.37
elaps: c-eigvec 10428 0.003 30.444 24.07
elaps: c-buildD 10428 0.003 35.233 27.86
elaps: DHSCF4 1 1.463 1.463 1.16
elaps: dfscf 1 1.256 1.256 0.99
elaps: overfsm 1 0.014 0.014 0.01
elaps: optical 1 0.000 0.000 0.00
>> End of run: 25-JAN-2017 13:09:35