hybrid DFT for bulk
sh ke
san... at gmail.com
Thu Jul 17 19:04:13 UTC 2008
Hello, Dear All,
Has anyone done a hybrid DFT, like pbe0, calculation for bulks, like Au?
I did pbe0 and b3lyp calculations for bulk Au with a 4-atom unit cell
but the result
is a mess. Can anyone help?
.inp file:
METHOD Quickstep
&DFT
#
# LSD
# UKS F
# ROKS F
# MULTIPLICITY 0
# PLUS_U_METHOD
# CHARGE 0
#
BASIS_SET_FILE_NAME ../BASIS_SET
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
CUTOFF 200
REL_CUTOFF 50
&END MGRID
&QS
METHOD GPW
&END QS
&POISSON
PERIODIC XYZ
PSOLVER PERIODIC
&END POISSON
&SCF
# &OT on
# PRECONDITIONER FULL_ALL
# MINIMIZER DIIS
# &END OT
ADDED_MOS 21
MIXING 0.1
SMEAR 0.1
MAX_DIIS 5
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
MAX_SCF 100
&END SCF
# &XC
# &XC_FUNCTIONAL
# &BECKE88
# SCALE_X 0.95238
# &END
# &BECKE88_LR
# OMEGA 0.33
# SCALE_X -0.94979
# &END
# &LYP
# SCALE_C 1.0
# &END
# &XALPHA
# SCALE_X -0.13590
# &END
# &END XC_FUNCTIONAL
# &HF
# &SCREENING
# EPS_SCHWARZ 1.0E-10
# EPS_BOX 1.0E-10
# &END
# &MEMORY
# MAX_MEMORY 500
# &END
# &INTERACTION_POTENTIAL
# POTENTIAL_TYPE MIX_CL
# OMEGA 0.33
# SCALE_LONGRANGE 0.94979
# SCALE_COULOMB 0.18352
# &END
# &END
# &END XC
#
# &XC
# &XC_FUNCTIONAL Pade
# &END XC_FUNCTIONAL
# &END XC
#
# &XC
# &XC_FUNCTIONAL NONE
# &END XC_FUNCTIONAL
# &HF
# &SCREENING
# EPS_SCHWARZ 1.0E-6
# EPS_BOX 1.0E-6
# SCREEN_P_FORCES TRUE
# &END
# &MEMORY
# MAX_MEMORY 2000
# &END
# &PERIODIC
# NUMBER_OF_SHELLS 2
# &END
# &END
# &END XC
#
&XC
&XC_FUNCTIONAL PBE0
&END XC_FUNCTIONAL
&HF
&SCREENING
EPS_SCHWARZ 1.0E-10
EPS_BOX 1.0E-10
&END
&MEMORY
MAX_MEMORY 2000
&END
&PERIODIC
NUMBER_OF_SHELLS 4
&END
&END
&END XC
#
&END DFT
&SUBSYS
&CELL
ABC 4.08 4.08 4.08
UNIT ANGSTROM
PERIODIC XYZ
&END CELL
&COORD
Au 0.00 0.00 0.00
Au 2.04 2.04 0.00
Au 0.00 2.04 2.04
Au 2.04 0.00 2.04
&END COORD
&KIND Au
BASIS_SET TZ-GTH
POTENTIAL GTH-PADE-q11
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT Au4-rCAM-B3LYP
PRINT_LEVEL MEDIUM
RUN_TYPE ENERGY_FORCE
&END GLOBAL
Output:
CELL| Volume [ANGSTROM**3]: 67.917
CELL| Vector a [ANGSTROM]: 4.080 0.000 0.000 |a| = 4.080
CELL| Vector b [ANGSTROM]: 0.000 4.080 0.000 |b| = 4.080
CELL| Vector c [ANGSTROM]: 0.000 0.000 4.080 |c| = 4.080
CELL| Angle (b,c) [degree]: 90.000
CELL| Angle (a,c) [degree]: 90.000
CELL| Angle (a,b) [degree]: 90.000
CELL| Grid size for subcell generation 2.000
CELL_REF| Volume [ANGSTROM**3]: 67.917
CELL_REF| Vector a [ANGSTROM 4.080 0.000 0.000 |a| = 4.080
CELL_REF| Vector b [ANGSTROM 0.000 4.080 0.000 |b| = 4.080
CELL_REF| Vector c [ANGSTROM 0.000 0.000 4.080 |c| = 4.080
CELL_REF| Angle (b,c) [degree]: 90.000
CELL_REF| Angle (a,c) [degree]: 90.000
CELL_REF| Angle (a,b) [degree]: 90.000
CELL_REF| Grid size for subcell generation 2.000
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
GENERATE| Number of Bonds generated: 0
GENERATE| Preliminary Number of Bends generated: 0
GENERATE| Number of Bends generated: 0
GENERATE| Number of UB generated: 0
GENERATE| Preliminary Number of Torsions generated: 0
GENERATE| Number of Torsions generated: 0
GENERATE| Number of Impropers generated: 0
GENERATE| Number of 1-4 interactions generated: 0
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** ... make the atoms dance **
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** Copyright (C) by CP2K Developers Group (2000 - 2008) **
** **
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DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996)sx=0.750sc=1.000{spin unpolarized}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 100.0
QS| Multi grid cutoff [a.u.]: 1) grid level 100.0
QS| 2) grid level 33.3
QS| 3) grid level 11.1
QS| 4) grid level 3.7
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 25.0
QS| Consistent realspace mapping and integration
QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-12
QS| eps_ppnl: 1.0E-12
ATOMIC KIND INFORMATION
1. Atomic kind: Au Number of atoms: 4
Orbital basis set information for TZ-GTH
Number of orbital shell sets: 1
Number of orbital shells: 9
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 30
Number of spherical basis functions: 27
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 3.333000 -0.080134
1.582000 -0.011241
0.751400 0.299230
0.356800 0.050051
0.169400 -0.217386
0.080400 -0.024288
1 2 2s 3.333000 -0.049826
1.582000 0.059507
0.751400 0.004056
0.356800 -0.118323
0.169400 0.210429
0.080400 0.019545
1 3 3s 3.333000 -0.056294
1.582000 0.202005
0.751400 -0.364740
0.356800 0.208251
0.169400 -0.050262
0.080400 0.112031
1 4 2px 3.333000 0.185749
1.582000 -0.156946
0.751400 0.001213
0.356800 -0.083225
0.169400 0.090377
0.080400 0.037129
1 4 2py 3.333000 0.185749
1.582000 -0.156946
0.751400 0.001213
0.356800 -0.083225
0.169400 0.090377
0.080400 0.037129
1 4 2pz 3.333000 0.185749
1.582000 -0.156946
0.751400 0.001213
0.356800 -0.083225
0.169400 0.090377
0.080400 0.037129
1 5 3px 3.333000 0.215585
1.582000 -0.040752
0.751400 -0.221265
0.356800 -0.108388
0.169400 0.222686
0.080400 -0.009382
1 5 3py 3.333000 0.215585
1.582000 -0.040752
0.751400 -0.221265
0.356800 -0.108388
0.169400 0.222686
0.080400 -0.009382
1 5 3pz 3.333000 0.215585
1.582000 -0.040752
0.751400 -0.221265
0.356800 -0.108388
0.169400 0.222686
0.080400 -0.009382
1 6 4px 3.333000 -0.932726
1.582000 1.865954
0.751400 -1.908027
0.356800 0.834389
0.169400 -0.133385
0.080400 0.057497
1 6 4py 3.333000 -0.932726
1.582000 1.865954
0.751400 -1.908027
0.356800 0.834389
0.169400 -0.133385
0.080400 0.057497
1 6 4pz 3.333000 -0.932726
1.582000 1.865954
0.751400 -1.908027
0.356800 0.834389
0.169400 -0.133385
0.080400 0.057497
1 7 3dx2 3.333000 -0.156768
1.582000 1.230613
0.751400 0.395441
0.356800 0.076280
0.169400 0.013062
0.080400 0.000387
1 7 3dxy 3.333000 -0.271530
1.582000 2.131484
0.751400 0.684924
0.356800 0.132122
0.169400 0.022624
0.080400 0.000671
1 7 3dxz 3.333000 -0.271530
1.582000 2.131484
0.751400 0.684924
0.356800 0.132122
0.169400 0.022624
0.080400 0.000671
1 7 3dy2 3.333000 -0.156768
1.582000 1.230613
0.751400 0.395441
0.356800 0.076280
0.169400 0.013062
0.080400 0.000387
1 7 3dyz 3.333000 -0.271530
1.582000 2.131484
0.751400 0.684924
0.356800 0.132122
0.169400 0.022624
0.080400 0.000671
1 7 3dz2 3.333000 -0.156768
1.582000 1.230613
0.751400 0.395441
0.356800 0.076280
0.169400 0.013062
0.080400 0.000387
1 8 4dx2 3.333000 -0.043443
1.582000 1.221654
0.751400 0.460179
0.356800 0.089651
0.169400 -0.003767
0.080400 -0.009398
1 8 4dxy 3.333000 -0.075245
1.582000 2.115966
0.751400 0.797054
0.356800 0.155280
0.169400 -0.006525
0.080400 -0.016278
1 8 4dxz 3.333000 -0.075245
1.582000 2.115966
0.751400 0.797054
0.356800 0.155280
0.169400 -0.006525
0.080400 -0.016278
1 8 4dy2 3.333000 -0.043443
1.582000 1.221654
0.751400 0.460179
0.356800 0.089651
0.169400 -0.003767
0.080400 -0.009398
1 8 4dyz 3.333000 -0.075245
1.582000 2.115966
0.751400 0.797054
0.356800 0.155280
0.169400 -0.006525
0.080400 -0.016278
1 8 4dz2 3.333000 -0.043443
1.582000 1.221654
0.751400 0.460179
0.356800 0.089651
0.169400 -0.003767
0.080400 -0.009398
1 9 5dx2 3.333000 -0.247109
1.582000 1.222159
0.751400 0.269101
0.356800 0.056615
0.169400 0.049918
0.080400 -0.008724
1 9 5dxy 3.333000 -0.428005
1.582000 2.116842
0.751400 0.466096
0.356800 0.098060
0.169400 0.086461
0.080400 -0.015111
1 9 5dxz 3.333000 -0.428005
1.582000 2.116842
0.751400 0.466096
0.356800 0.098060
0.169400 0.086461
0.080400 -0.015111
1 9 5dy2 3.333000 -0.247109
1.582000 1.222159
0.751400 0.269101
0.356800 0.056615
0.169400 0.049918
0.080400 -0.008724
1 9 5dyz 3.333000 -0.428005
1.582000 2.116842
0.751400 0.466096
0.356800 0.098060
0.169400 0.086461
0.080400 -0.015111
1 9 5dz2 3.333000 -0.247109
1.582000 1.222159
0.751400 0.269101
0.356800 0.056615
0.169400 0.049918
0.080400 -0.008724
Potential information for GTH-PADE-q11
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 1.436369
Electronic configuration (s p d ...): 1 0 10
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.590000 11.604428
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.521180 2.538614 -1.046137
-1.046137 2.701113
1 0.630613 0.394853 -0.869592
-0.869592 2.057831
2 0.440706 -4.719070 0.727771
0.727771 -1.650429
MOLECULE KIND INFORMATION
1. Molecule kind: Au1 Atomic kind name: Au Atom label: Au
Automatic name: T Number of molecules: 1
2. Molecule kind: Au2 Atomic kind name: Au Atom label: Au
Automatic name: T Number of molecules: 1
3. Molecule kind: Au3 Atomic kind name: Au Atom label: Au
Automatic name: T Number of molecules: 1
4. Molecule kind: Au4 Atomic kind name: Au Atom label: Au
Automatic name: T Number of molecules: 1
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 1
- Atoms: 4
- Shell sets: 4
- Shells: 36
- Primitive Cartesian functions: 24
- Cartesian basis functions: 120
- Spherical basis functions: 108
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 0
- Non-local part of the GTH pseudopotential: 4
MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM
Atom Kind Element X Y Z Z(eff) Mass
1 1 Au 79 0.000000 0.000000 0.000000 11.00 196.9670
2 1 Au 79 2.040000 2.040000 0.000000 11.00 196.9670
3 1 Au 79 0.000000 2.040000 2.040000 11.00 196.9670
4 1 Au 79 2.040000 0.000000 2.040000 11.00 196.9670
Crystal Symmetry Information
Point group of the primitive lattice: CUBIC system
symmorphic group
inversion symmetry
The point group of the crystal is [Hermann-Mauguin] [INDEX=32] m<3>m
[Schoenflies] Oh
Number of primitive cells: 4
Total number of elements in the point group: 48
to sum up: ( 5 1 1 25 48 32)
List of the rotations:
1 2 3 4 5 6 7 8 9 10 11 12
13 14 15 16 17 18 19 20 21 22 23 24
25 26 27 28 29 30 31 32 33 34 35 36
37 38 39 40 41 42 43 44 45 46 47 48
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 100
max_scf_history: 0
max_diis: 5
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
eps_jacobi: 0.00E+00
jacobi_threshold: 1.00E-07
--------------------------------------------------------
p_mix: 0.10
G-space mixing a: 1.00
G-space mixing b: 0.00
work_syevx: 1.00
level_shift [a.u.]: 0.00
smear [a.u.]: 0.10
added MOs 21 21
--------------------------------------------------------
No outer SCF
PW_GRID: Information for grid number 1
PW_GRID: max spherical cutoff 100.0 a.u.
PW_GRID: Bounds 1 -18 17 Points: 36
PW_GRID: Bounds 2 -18 17 Points: 36
PW_GRID: Bounds 3 -18 17 Points: 36
PW_GRID: Volume element (a.u.^3) 0.9824E-02 Volume (a.u.^3) 458.3287
PW_GRID: Grid span FULLSPACE
PW_GRID: Information for grid number 2
PW_GRID: max spherical cutoff 33.3 a.u.
PW_GRID: Bounds 1 -12 11 Points: 24
PW_GRID: Bounds 2 -12 11 Points: 24
PW_GRID: Bounds 3 -12 11 Points: 24
PW_GRID: Volume element (a.u.^3) 0.3315E-01 Volume (a.u.^3) 458.3287
PW_GRID: Grid span FULLSPACE
PW_GRID: Information for grid number 3
PW_GRID: max spherical cutoff 11.1 a.u.
PW_GRID: Bounds 1 -6 5 Points: 12
PW_GRID: Bounds 2 -6 5 Points: 12
PW_GRID: Bounds 3 -6 5 Points: 12
PW_GRID: Volume element (a.u.^3) 0.2652 Volume (a.u.^3) 458.3287
PW_GRID: Grid span FULLSPACE
PW_GRID: Information for grid number 4
PW_GRID: max spherical cutoff 3.7 a.u.
PW_GRID: Bounds 1 -4 3 Points: 8
PW_GRID: Bounds 2 -4 3 Points: 8
PW_GRID: Bounds 3 -4 3 Points: 8
PW_GRID: Volume element (a.u.^3) 0.8952 Volume (a.u.^3) 458.3287
PW_GRID: Grid span FULLSPACE
RS_GRID: Information for grid number 1
RS_GRID: Bounds 1 -18 17 Points: 36
RS_GRID: Bounds 2 -18 17 Points: 36
RS_GRID: Bounds 3 -18 17 Points: 36
RS_GRID: Information for grid number 2
RS_GRID: Bounds 1 -12 11 Points: 24
RS_GRID: Bounds 2 -12 11 Points: 24
RS_GRID: Bounds 3 -12 11 Points: 24
RS_GRID: Information for grid number 3
RS_GRID: Bounds 1 -6 5 Points: 12
RS_GRID: Bounds 2 -6 5 Points: 12
RS_GRID: Bounds 3 -6 5 Points: 12
RS_GRID: Information for grid number 4
RS_GRID: Bounds 1 -4 3 Points: 8
RS_GRID: Bounds 2 -4 3 Points: 8
RS_GRID: Bounds 3 -4 3 Points: 8
2D_CM| distribution_2d cost model info
2D_CM| molecular_distribution NO
2D_CM| account for symmetry YES
2D_CM| cost model BLOCK SURFACE
2D_MC| Monte Carlo annealing to optimize the distribution_2d
2D_MC| Number of moves 400000
2D_MC| Number of annealing cycles 10
2D_MC| Number of reduction steps per cycle 5
2D_MC| Reduction factor per step 0.8000000000
2D_MC| Termination tolerance 0.0200000000
2D_MC| Maximum temperature 0.5000000000
2D_MC| Swap probability 0.9000000000
2D_MC| Number of processor rows 1
2D_MC| Number of processor cols 1
2D_MC| Number of elements 4
2D_MC| Cost of optimal distribution 7290
2D_MC| Cost of found distribution 7290
2D_MC| Difference in percent 0
DISTRIBUTION OF THE PARTICLES (ROWS)
Process row Number of particles Number of matrix rows
0 4 -1
Sum 4 -1
DISTRIBUTION OF THE PARTICLES (COLUMNS)
Process col Number of particles Number of matrix columns
0 4 -1
Sum 4 -1
DISTRIBUTION OF THE NEIGHBOR LISTS
Process Number of particle pairs Number of matrix elements
0 1692 1233468
Sum 1692 1233468
DISTRIBUTION OF THE OVERLAP MATRIX
Process Number of matrix blocks Number of matrix elements
0 10 7290
Sum 10 7290
of 10 (100.0 % occupation)
Number of electrons: 44
Number of occupied orbitals: 22
Number of orbital functions: 108
Number of independent orbital functions: 108
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy
-----------------------------------------------------------------------------
Total electronic density (r-space): -43.9999999985 0.0000000015
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000000065
Total charge density (g-space): -0.0000000065
HFX_MEM_INFO| Total number of ERI's calculated: 29229255
HFX_MEM_INFO| Number of ERI's stored in-core: 15169983345
HFX_MEM_INFO| Number of ERI's stored on disk: 0
HFX_MEM_INFO| Number of ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MB's] 122
HFX_MEM_INFO| Total compression factor ERI's RAM: 952.70
HFX_MEM_INFO| Total memory consumption ERI's disk [MB's] 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
1 Mixing/Diag. 0.10E+0014523.04 138169.6648511799 -132.9239889060
Total electronic density (r-space): -44.0000003938 -0.0000003938
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000004018
Total charge density (g-space): -0.0000004018
2 Mixing/Diag. 0.10E+00 4.44 197152.0193788748 -1337081.3515507960
Total electronic density (r-space): -44.0000008555 -0.0000008555
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000008635
Total charge density (g-space): -0.0000008635
3 Mixing/Diag. 0.10E+00 4.45 116978.7323928431 -4656049.0326285120
Total electronic density (r-space): -44.0000011606 -0.0000011606
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000011686
Total charge density (g-space): -0.0000011686
4 Mixing/Diag. 0.10E+00 4.45 105282.1285726553-11944717.5502272900
Total electronic density (r-space): -44.0000014390 -0.0000014390
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000014470
Total charge density (g-space): -0.0000014470
5 Mixing/Diag. 0.10E+00 4.45 94823.9014224998-20719608.0115008700
Total electronic density (r-space): -44.0000017030 -0.0000017030
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000017110
Total charge density (g-space): -0.0000017110
6 Mixing/Diag. 0.10E+00 4.45 85370.0612685887-30627254.4562982000
Total electronic density (r-space): -44.0000019501 -0.0000019501
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000019581
Total charge density (g-space): -0.0000019581
7 Mixing/Diag. 0.10E+00 4.45 77837.4457887425-41253106.9345258000
Total electronic density (r-space): -44.0000021764 -0.0000021764
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000021844
Total charge density (g-space): -0.0000021844
8 Mixing/Diag. 0.10E+00 4.44 71874.6697869341-52218956.3233662200
Total electronic density (r-space): -44.0000023824 -0.0000023824
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000023904
Total charge density (g-space): -0.0000023904
9 Mixing/Diag. 0.10E+00 4.45 65634.8331530582-63230461.8113689000
Total electronic density (r-space): -44.0000025691 -0.0000025691
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000025771
Total charge density (g-space): -0.0000025771
10 Mixing/Diag. 0.10E+00 4.44 59645.6570062374-74068897.4895070500
Total electronic density (r-space): -44.0000027379 -0.0000027379
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000027459
Total charge density (g-space): -0.0000027459
11 Mixing/Diag. 0.10E+00 4.44 54063.2257271361-84576831.2509178200
Total electronic density (r-space): -44.0000028905 -0.0000028905
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000028985
Total charge density (g-space): -0.0000028985
12 Mixing/Diag. 0.10E+00 4.44 48927.5452997931-94645163.6006887600
Total electronic density (r-space): -44.0000030282 -0.0000030282
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000030362
Total charge density (g-space): -0.0000030362
13 Mixing/Diag. 0.10E+00 4.45 44235.1421915285********************
Total electronic density (r-space): -44.0000031526 -0.0000031526
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000031606
Total charge density (g-space): -0.0000031606
14 Mixing/Diag. 0.10E+00 4.44 39964.8786156234********************
Total electronic density (r-space): -44.0000032648 -0.0000032648
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000032727
Total charge density (g-space): -0.0000032727
15 Mixing/Diag. 0.10E+00 4.43 36088.5772324133********************
Total electronic density (r-space): -44.0000033659 -0.0000033659
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000033739
Total charge density (g-space): -0.0000033739
16 Mixing/Diag. 0.10E+00 4.44 32575.8311292816********************
Total electronic density (r-space): -44.0000034571 -0.0000034571
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000034651
Total charge density (g-space): -0.0000034651
17 Mixing/Diag. 0.10E+00 4.44 29396.3070233148********************
Total electronic density (r-space): -44.0000035394 -0.0000035394
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000035474
Total charge density (g-space): -0.0000035474
18 Mixing/Diag. 0.10E+00 4.45 26520.8685585157********************
Total electronic density (r-space): -44.0000036137 -0.0000036137
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000036217
Total charge density (g-space): -0.0000036217
19 Mixing/Diag. 0.10E+00 4.46 23922.1071859606********************
Total electronic density (r-space): -44.0000036806 -0.0000036806
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000036886
Total charge density (g-space): -0.0000036886
20 Mixing/Diag. 0.10E+00 4.45 21574.5617895101********************
Total electronic density (r-space): -44.0000037410 -0.0000037410
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000037490
Total charge density (g-space): -0.0000037490
21 Mixing/Diag. 0.10E+00 4.44 19454.7702091605********************
Total electronic density (r-space): -44.0000037952 -0.0000037952
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000038032
Total charge density (g-space): -0.0000038032
22 Mixing/Diag. 0.10E+00 4.44 17541.2292192454********************
Total electronic density (r-space): -44.0000038443 -0.0000038443
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000038522
Total charge density (g-space): -0.0000038522
23 Mixing/Diag. 0.10E+00 4.44 15814.3055039414********************
Total electronic density (r-space): -44.0000038884 -0.0000038884
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000038964
Total charge density (g-space): -0.0000038964
24 Mixing/Diag. 0.10E+00 4.44 14256.1219511044********************
Total electronic density (r-space): -44.0000039283 -0.0000039283
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000039363
Total charge density (g-space): -0.0000039363
25 Mixing/Diag. 0.10E+00 4.44 12850.4334290658********************
Total electronic density (r-space): -44.0000039641 -0.0000039641
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000039721
Total charge density (g-space): -0.0000039721
26 Mixing/Diag. 0.10E+00 4.45 11582.5003632477********************
Total electronic density (r-space): -44.0000039965 -0.0000039965
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000040044
Total charge density (g-space): -0.0000040044
27 Mixing/Diag. 0.10E+00 4.45 10438.9649670078********************
Total electronic density (r-space): -44.0000040256 -0.0000040256
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000040336
Total charge density (g-space): -0.0000040336
28 Mixing/Diag. 0.10E+00 4.44 9407.7328915641********************
Total electronic density (r-space): -44.0000040519 -0.0000040519
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000040599
Total charge density (g-space): -0.0000040599
29 Mixing/Diag. 0.10E+00 4.44 8477.8617758651********************
Total electronic density (r-space): -44.0000040756 -0.0000040756
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000040836
Total charge density (g-space): -0.0000040836
30 Mixing/Diag. 0.10E+00 4.46 7639.4573849624********************
Total electronic density (r-space): -44.0000040969 -0.0000040969
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000041049
Total charge density (g-space): -0.0000041049
31 Mixing/Diag. 0.10E+00 4.44 6883.5775334658********************
Total electronic density (r-space): -44.0000041160 -0.0000041160
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000041240
Total charge density (g-space): -0.0000041240
32 Mixing/Diag. 0.10E+00 4.45 6202.1436880679********************
Total electronic density (r-space): -44.0000041334 -0.0000041334
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000041414
Total charge density (g-space): -0.0000041414
33 Mixing/Diag. 0.10E+00 4.46 5587.8599630447********************
Total electronic density (r-space): -44.0000041491 -0.0000041491
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000041571
Total charge density (g-space): -0.0000041571
34 Mixing/Diag. 0.10E+00 4.45 5034.1391173535********************
Total electronic density (r-space): -44.0000041633 -0.0000041633
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000041712
Total charge density (g-space): -0.0000041712
35 Mixing/Diag. 0.10E+00 4.45 4535.0351093522********************
Total electronic density (r-space): -44.0000041761 -0.0000041761
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000041841
Total charge density (g-space): -0.0000041841
36 Mixing/Diag. 0.10E+00 4.44 4085.1817431476********************
Total electronic density (r-space): -44.0000041875 -0.0000041875
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000041955
Total charge density (g-space): -0.0000041955
37 Mixing/Diag. 0.10E+00 4.46 3679.7369396857********************
Total electronic density (r-space): -44.0000041979 -0.0000041979
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042059
Total charge density (g-space): -0.0000042059
38 Mixing/Diag. 0.10E+00 4.45 3314.3321780592********************
Total electronic density (r-space): -44.0000042072 -0.0000042072
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042151
Total charge density (g-space): -0.0000042151
39 Mixing/Diag. 0.10E+00 4.46 2985.0266724813********************
Total electronic density (r-space): -44.0000042156 -0.0000042156
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042236
Total charge density (g-space): -0.0000042236
40 Mixing/Diag. 0.10E+00 4.44 2688.2658751007********************
Total electronic density (r-space): -44.0000042232 -0.0000042232
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042311
Total charge density (g-space): -0.0000042311
41 Mixing/Diag. 0.10E+00 4.54 2420.8439213335********************
Total electronic density (r-space): -44.0000042301 -0.0000042301
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042381
Total charge density (g-space): -0.0000042381
42 Mixing/Diag. 0.10E+00 4.54 2179.8696623200********************
Total electronic density (r-space): -44.0000042362 -0.0000042362
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042442
Total charge density (g-space): -0.0000042442
43 Mixing/Diag. 0.10E+00 4.45 1962.7359567118********************
Total electronic density (r-space): -44.0000042418 -0.0000042418
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042498
Total charge density (g-space): -0.0000042498
44 Mixing/Diag. 0.10E+00 4.45 1767.0919195905********************
Total electronic density (r-space): -44.0000042468 -0.0000042468
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042548
Total charge density (g-space): -0.0000042548
45 Mixing/Diag. 0.10E+00 4.45 1590.8178528767********************
Total electronic density (r-space): -44.0000042513 -0.0000042513
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042593
Total charge density (g-space): -0.0000042593
46 Mixing/Diag. 0.10E+00 4.44 1432.0026042822********************
Total electronic density (r-space): -44.0000042554 -0.0000042554
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042634
Total charge density (g-space): -0.0000042634
47 Mixing/Diag. 0.10E+00 4.44 1288.9231251736********************
Total electronic density (r-space): -44.0000042591 -0.0000042591
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042671
Total charge density (g-space): -0.0000042671
48 Mixing/Diag. 0.10E+00 4.43 1160.0260171361********************
Total electronic density (r-space): -44.0000042625 -0.0000042625
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042705
Total charge density (g-space): -0.0000042705
49 Mixing/Diag. 0.10E+00 4.45 1043.9108774756********************
Total electronic density (r-space): -44.0000042653 -0.0000042653
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042733
Total charge density (g-space): -0.0000042733
50 Mixing/Diag. 0.10E+00 4.45 939.3152705483********************
Total electronic density (r-space): -44.0000042681 -0.0000042681
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042761
Total charge density (g-space): -0.0000042761
51 Mixing/Diag. 0.10E+00 4.45 845.1011677147********************
Total electronic density (r-space): -44.0000042706 -0.0000042706
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042786
Total charge density (g-space): -0.0000042786
52 Mixing/Diag. 0.10E+00 4.45 760.2427147738********************
Total electronic density (r-space): -44.0000042729 -0.0000042729
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042808
Total charge density (g-space): -0.0000042808
53 Mixing/Diag. 0.10E+00 4.45 683.8151971629********************
Total electronic density (r-space): -44.0000042747 -0.0000042747
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042826
Total charge density (g-space): -0.0000042826
54 Mixing/Diag. 0.10E+00 4.44 614.9850873192********************
Total electronic density (r-space): -44.0000042766 -0.0000042766
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042846
Total charge density (g-space): -0.0000042846
55 Mixing/Diag. 0.10E+00 4.45 553.0010683109********************
Total electronic density (r-space): -44.0000042782 -0.0000042782
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042862
Total charge density (g-space): -0.0000042862
56 Mixing/Diag. 0.10E+00 4.45 497.1859388823********************
Total electronic density (r-space): -44.0000042797 -0.0000042797
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042876
Total charge density (g-space): -0.0000042876
57 Mixing/Diag. 0.10E+00 4.45 446.9293137907********************
Total electronic density (r-space): -44.0000042811 -0.0000042811
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042891
Total charge density (g-space): -0.0000042891
58 Mixing/Diag. 0.10E+00 4.45 401.6810413958********************
Total electronic density (r-space): -44.0000042824 -0.0000042824
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042904
Total charge density (g-space): -0.0000042904
59 Mixing/Diag. 0.10E+00 4.45 360.9452686809********************
Total electronic density (r-space): -44.0000042834 -0.0000042834
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042914
Total charge density (g-space): -0.0000042914
60 Mixing/Diag. 0.10E+00 4.45 324.2750900479********************
Total electronic density (r-space): -44.0000042844 -0.0000042844
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042924
Total charge density (g-space): -0.0000042924
61 Mixing/Diag. 0.10E+00 4.46 291.2677226815********************
Total electronic density (r-space): -44.0000042852 -0.0000042852
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042931
Total charge density (g-space): -0.0000042931
62 Mixing/Diag. 0.10E+00 4.45 261.5601568266********************
Total electronic density (r-space): -44.0000042860 -0.0000042860
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042940
Total charge density (g-space): -0.0000042940
63 Mixing/Diag. 0.10E+00 4.45 234.8252343958********************
Total electronic density (r-space): -44.0000042867 -0.0000042867
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042947
Total charge density (g-space): -0.0000042947
64 Mixing/Diag. 0.10E+00 4.45 210.7681136422********************
Total electronic density (r-space): -44.0000042874 -0.0000042874
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042954
Total charge density (g-space): -0.0000042954
65 Mixing/Diag. 0.10E+00 4.44 189.1230821949********************
Total electronic density (r-space): -44.0000042880 -0.0000042880
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042960
Total charge density (g-space): -0.0000042960
66 Mixing/Diag. 0.10E+00 4.45 169.6506840091********************
Total electronic density (r-space): -44.0000042886 -0.0000042886
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042966
Total charge density (g-space): -0.0000042966
67 Mixing/Diag. 0.10E+00 4.45 152.1351295183********************
Total electronic density (r-space): -44.0000042890 -0.0000042890
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042970
Total charge density (g-space): -0.0000042970
68 Mixing/Diag. 0.10E+00 4.45 136.3819608631********************
Total electronic density (r-space): -44.0000042895 -0.0000042895
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042975
Total charge density (g-space): -0.0000042975
69 Mixing/Diag. 0.10E+00 4.44 122.2159473381********************
Total electronic density (r-space): -44.0000042898 -0.0000042898
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042978
Total charge density (g-space): -0.0000042978
70 Mixing/Diag. 0.10E+00 4.45 109.4791882903********************
Total electronic density (r-space): -44.0000042900 -0.0000042900
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042980
Total charge density (g-space): -0.0000042980
71 Mixing/Diag. 0.10E+00 4.45 98.0294029821********************
Total electronic density (r-space): -44.0000042904 -0.0000042904
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042984
Total charge density (g-space): -0.0000042984
72 Mixing/Diag. 0.10E+00 4.44 87.7383891533********************
Total electronic density (r-space): -44.0000042907 -0.0000042907
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042987
Total charge density (g-space): -0.0000042987
73 Mixing/Diag. 0.10E+00 4.44 78.4906334270********************
Total electronic density (r-space): -44.0000042910 -0.0000042910
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042990
Total charge density (g-space): -0.0000042990
74 Mixing/Diag. 0.10E+00 4.45 70.1820588311********************
Total electronic density (r-space): -44.0000042913 -0.0000042913
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042992
Total charge density (g-space): -0.0000042992
75 Mixing/Diag. 0.10E+00 4.44 62.7188958429********************
Total electronic density (r-space): -44.0000042914 -0.0000042914
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042994
Total charge density (g-space): -0.0000042994
76 Mixing/Diag. 0.10E+00 4.45 56.0166646703********************
Total electronic density (r-space): -44.0000042917 -0.0000042917
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042997
Total charge density (g-space): -0.0000042997
77 Mixing/Diag. 0.10E+00 4.45 49.9992579349********************
Total electronic density (r-space): -44.0000042918 -0.0000042918
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000042998
Total charge density (g-space): -0.0000042998
78 Mixing/Diag. 0.10E+00 4.45 44.5981139425********************
Total electronic density (r-space): -44.0000042920 -0.0000042920
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000043000
Total charge density (g-space): -0.0000043000
79 Mixing/Diag. 0.10E+00 4.44 40.0427104156********************
Total electronic density (r-space): -44.0000042921 -0.0000042921
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000043001
Total charge density (g-space): -0.0000043001
80 Mixing/Diag. 0.10E+00 4.44 38.0994613167********************
Total electronic density (r-space): -44.0000042924 -0.0000042924
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000043003
Total charge density (g-space): -0.0000043003
81 Mixing/Diag. 0.10E+00 4.44 36.2446621418********************
Total electronic density (r-space): -44.0000042925 -0.0000042925
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000043004
Total charge density (g-space): -0.0000043004
82 Mixing/Diag. 0.10E+00 4.45 34.4748532480********************
Total electronic density (r-space): -44.0000042924 -0.0000042924
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000043004
Total charge density (g-space): -0.0000043004
83 Mixing/Diag. 0.10E+00 4.44 32.7866515729********************
Total electronic density (r-space): -44.0000042926 -0.0000042926
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000043006
Total charge density (g-space): -0.0000043006
84 Mixing/Diag. 0.10E+00 4.44 31.1767560949********************
Total electronic density (r-space): -44.0000042927 -0.0000042927
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000043007
Total charge density (g-space): -0.0000043007
85 Mixing/Diag. 0.10E+00 4.44 29.6419521223********************
Total electronic density (r-space): -44.0000042928 -0.0000042928
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000043008
Total charge density (g-space): -0.0000043008
86 Mixing/Diag. 0.10E+00 4.45 28.1791145452********************
Total electronic density (r-space): -44.0000042929 -0.0000042929
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000043009
Total charge density (g-space): -0.0000043009
87 Mixing/Diag. 0.10E+00 4.46 26.7852102924********************
Total electronic density (r-space): -44.0000042930 -0.0000042930
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000043010
Total charge density (g-space): -0.0000043010
88 Mixing/Diag. 0.10E+00 4.44 25.4572999024********************
Total electronic density (r-space): -44.0000042931 -0.0000042931
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000043011
Total charge density (g-space): -0.0000043011
89 Mixing/Diag. 0.10E+00 4.46 24.1925384755********************
Total electronic density (r-space): -44.0000042930 -0.0000042930
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000043010
Total charge density (g-space): -0.0000043010
90 Mixing/Diag. 0.10E+00 4.45 22.9881760485********************
Total electronic density (r-space): -44.0000042931 -0.0000042931
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000043011
Total charge density (g-space): -0.0000043011
91 Mixing/Diag. 0.10E+00 4.44 21.8415574737********************
Total electronic density (r-space): -44.0000042932 -0.0000042932
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000043012
Total charge density (g-space): -0.0000043012
92 Mixing/Diag. 0.10E+00 4.46 20.7501218054********************
Total electronic density (r-space): -44.0000042933 -0.0000042933
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000043013
Total charge density (g-space): -0.0000043013
93 Mixing/Diag. 0.10E+00 4.45 19.7114014245********************
Total electronic density (r-space): -44.0000042932 -0.0000042932
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000043012
Total charge density (g-space): -0.0000043012
94 Mixing/Diag. 0.10E+00 4.45 18.7230207481********************
Total electronic density (r-space): -44.0000042932 -0.0000042932
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000043012
Total charge density (g-space): -0.0000043012
95 Mixing/Diag. 0.10E+00 4.46 17.7826947380********************
Total electronic density (r-space): -44.0000042932 -0.0000042932
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000043011
Total charge density (g-space): -0.0000043011
96 Mixing/Diag. 0.10E+00 4.45 16.8882271680********************
Total electronic density (r-space): -44.0000042932 -0.0000042932
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000043012
Total charge density (g-space): -0.0000043012
97 Mixing/Diag. 0.10E+00 4.45 16.0375086889********************
Total electronic density (r-space): -44.0000042933 -0.0000042933
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000043013
Total charge density (g-space): -0.0000043013
98 Mixing/Diag. 0.10E+00 4.45 15.2285148259********************
Total electronic density (r-space): -44.0000042933 -0.0000042933
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000043013
Total charge density (g-space): -0.0000043013
99 Mixing/Diag. 0.10E+00 4.45 14.4593037532********************
Total electronic density (r-space): -44.0000042934 -0.0000042934
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000043013
Total charge density (g-space): -0.0000043013
100 Mixing/Diag. 0.10E+00 4.45 13.7280140564********************
*** SCF run NOT converged ***
Total electronic density (r-space): -44.0000042934 -0.0000042934
Total core charge density (r-space): 43.9999999920 -0.0000000080
Total charge density (r-space): -0.0000043013
Total charge density (g-space): -0.0000043013
Overlap energy of the core charge distribution: 0.00000003411680
Self energy of the core charge distribution: -231.41335460772380
Core Hamiltonian energy: 338.96262405118250
Hartree energy: 34.24766490494839
Exchange-correlation energy: -16.88207625740129
Hartree-Fock Exchange energy: -211435043.80045770000000
Total energy: -211434918.88559960000000
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