[CP2K-user] [CP2K:14712] Re: Fixed atoms moving
ASSIDUO Network
lenardc... at gmail.com
Mon Feb 8 13:02:02 UTC 2021
I have included the output file below.
On Monday, February 8, 2021 at 2:50:42 PM UTC+2 fa... at gmail.com wrote:
> Dear Lenard,
>
> Maybe the geometry optimization is already converged? Without seeing the
> output its difficult to judge (if you change the file type to .txt you
> should be able to upload it).
>
> Cheers,
> Fabian
>
> On Monday, 8 February 2021 at 12:17:58 UTC+1 ASSIDUO Network wrote:
>
>> I see. So is the input I'm using affecting what the XYZ file produces? I
>> mean my job run successfully and that's the file I got.
>>
>> On Mon, Feb 8, 2021 at 1:11 PM Rizwan Nabi <riz... at gmail.com> wrote:
>>
>>> Hi Lenard,
>>> Your GOLD_GEO_OPT-pos-1 does not show any changes in the atomic position
>>> as there no geometry optimization steps done in your case. It should show a
>>> number of steps.
>>>
>>> Regards
>>> Rizwan
>>>
>>> -------
>>> Dr Rizwan Nabi
>>> Research Associate
>>> Department of Chemistry, The University of Manchester
>>> Oxford Road, Manchester, M13 9PL, United Kingdom
>>> t: +44 (0)742 447 4940
>>> e: ri... at manchester.ac.uk
>>>
>>>
>>> On Mon, Feb 8, 2021 at 10:23 AM ASSIDUO Network <len... at gmail.com>
>>> wrote:
>>>
>>>> I can't seem to upload the output file, so if requested I will paste
>>>> the output manually.
>>>>
>>>> --
>>>> You received this message because you are subscribed to the Google
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>>>> an email to cp... at googlegroups.com.
>>>> To view this discussion on the web visit
>>>> https://groups.google.com/d/msgid/cp2k/8bbb7410-a82d-4746-b869-c57360a1747bn%40googlegroups.com
>>>> <https://groups.google.com/d/msgid/cp2k/8bbb7410-a82d-4746-b869-c57360a1747bn%40googlegroups.com?utm_medium=email&utm_source=footer>
>>>> .
>>>>
>>> --
>>> You received this message because you are subscribed to the Google
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>>>
>> To view this discussion on the web visit
>>> https://groups.google.com/d/msgid/cp2k/CAFme2NSmX%2B-ZCDQ6vNJLRkT%3Dg0z96kh%3D%2Bsdom7DVL2AU__Osow%40mail.gmail.com
>>> <https://groups.google.com/d/msgid/cp2k/CAFme2NSmX%2B-ZCDQ6vNJLRkT%3Dg0z96kh%3D%2Bsdom7DVL2AU__Osow%40mail.gmail.com?utm_medium=email&utm_source=footer>
>>> .
>>>
>>
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DBCSR| CPU Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
**** **** ****** ** PROGRAM STARTED AT 2021-02-08 09:03:17.010
***** ** *** *** ** PROGRAM STARTED ON cnode0006
** **** ****** PROGRAM STARTED BY lcarroll
***** ** ** ** ** PROGRAM PROCESS ID 164022
**** ** ******* ** PROGRAM STARTED IN /mnt/lustre/users/lcarroll/Au_CP2K/Au
-DZVP/Geo/ADD_DIP/redo
CP2K| version string: CP2K version 7.1
CP2K| source code revision number: git:e635599
CP2K| cp2kflags: omp libint fftw3 libxc xsmm spglib
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon Dec 23 19:23:12 CET 2019
CP2K| Program compiled on pc9404
CP2K| Program compiled for Linux-x86-64-gfortran
CP2K| Data directory path /home/krack/github/mkrack/cp2k/data
CP2K| Input file name gold.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name ./BASIS_MOLOPT
GLOBAL| Potential file name ./GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name GOLD_GEO_OPT
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type GEO_OPT
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 1
GLOBAL| Number of threads for this process 16
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) CPU E5-2690 v3 @ 2.60GHz
GLOBAL| CPUID 1002
GLOBAL| Compiled for CPUID 0
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 131918224 131918224 131918224 131918224
MEMORY| MemFree 113015528 113015528 113015528 113015528
MEMORY| Buffers 0 0 0 0
MEMORY| Cached 14069692 14069692 14069692 14069692
MEMORY| Slab 1258108 1258108 1258108 1258108
MEMORY| SReclaimable 175716 175716 175716 175716
MEMORY| MemLikelyFree 127260936 127260936 127260936 127260936
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 904.470
CELL_TOP| Vector a [angstrom 5.900 0.000 0.000 |a| = 5.900
CELL_TOP| Vector b [angstrom 2.950 5.110 0.000 |b| = 5.900
CELL_TOP| Vector c [angstrom 0.000 0.000 30.000 |c| = 30.000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 60.000
CELL_TOP| Requested initial symmetry: HEXAGONAL
CELL_TOP| Numerically orthorhombic: NO
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 904.470
CELL| Vector a [angstrom]: 5.900 0.000 0.000 |a| = 5.900
CELL| Vector b [angstrom]: 2.950 5.110 0.000 |b| = 5.900
CELL| Vector c [angstrom]: 0.000 0.000 30.000 |c| = 30.000
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 60.000
CELL| Requested initial symmetry: HEXAGONAL
CELL| Numerically orthorhombic: NO
CELL_REF| Volume [angstrom^3]: 904.470
CELL_REF| Vector a [angstrom 5.900 0.000 0.000 |a| = 5.900
CELL_REF| Vector b [angstrom 2.950 5.110 0.000 |b| = 5.900
CELL_REF| Vector c [angstrom 0.000 0.000 30.000 |c| = 30.000
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 60.000
CELL_REF| Requested initial symmetry: HEXAGONAL
CELL_REF| Numerically orthorhombic: NO
*** WARNING in cryssym.F:170 :: Version of Symmetry Library SPGLIB not ***
*** tested ***
*******************************************************************************
Kpoints
*******************************************************************************
BRILLOUIN| K-point scheme Monkhorst-Pack
BRILLOUIN| K-Point grid 5 5 1
BRILLOUIN| Accuracy in Symmetry determination 0.100000E-05
BRILLOUIN| K-Point point group symmetrization OFF
BRILLOUIN| Wavefunction type COMPLEX
BRILLOUIN| List of Kpoints [2 Pi/Bohr] 13
BRILLOUIN| Number Weight X Y Z
BRILLOUIN| 1 0.08000 -0.40000 -0.40000 0.00000
BRILLOUIN| 2 0.08000 -0.40000 -0.20000 0.00000
BRILLOUIN| 3 0.08000 -0.40000 0.00000 0.00000
BRILLOUIN| 4 0.08000 -0.40000 0.20000 0.00000
BRILLOUIN| 5 0.08000 -0.40000 0.40000 0.00000
BRILLOUIN| 6 0.08000 -0.20000 -0.40000 0.00000
BRILLOUIN| 7 0.08000 -0.20000 -0.20000 0.00000
BRILLOUIN| 8 0.08000 -0.20000 0.00000 0.00000
BRILLOUIN| 9 0.08000 -0.20000 0.20000 0.00000
BRILLOUIN| 10 0.08000 -0.20000 0.40000 0.00000
BRILLOUIN| 11 0.08000 0.00000 -0.40000 0.00000
BRILLOUIN| 12 0.08000 0.00000 -0.20000 0.00000
BRILLOUIN| 13 0.04000 0.00000 0.00000 0.00000
*******************************************************************************
*******************************************************************************
*******************************************************************************
** **
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** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2019) **
** **
*******************************************************************************
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 NN10
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){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.]: 150.0
QS| Multi grid cutoff [a.u.]: 1) grid level 150.0
QS| 2) grid level 50.0
QS| 3) grid level 16.7
QS| 4) grid level 5.6
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_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-14
QS| eps_rho_gspace: 1.0E-12
QS| eps_rho_rspace: 1.0E-12
QS| eps_gvg_rspace: 1.0E-06
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-08
ATOMIC KIND INFORMATION
1. Atomic kind: Au Number of atoms: 24
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 7
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 30
Number of spherical basis functions: 25
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 2.950008 0.074626
1.563057 -0.007898
0.666664 -0.297688
0.251083 0.136809
0.081714 0.088198
1 2 3s 2.950008 0.228793
1.563057 -0.295041
0.666664 0.955676
0.251083 -0.809517
0.081714 0.207484
1 3 3px 2.950008 0.148824
1.563057 0.025430
0.666664 -0.123003
0.251083 0.033648
0.081714 0.059008
1 3 3py 2.950008 0.148824
1.563057 0.025430
0.666664 -0.123003
0.251083 0.033648
0.081714 0.059008
1 3 3pz 2.950008 0.148824
1.563057 0.025430
0.666664 -0.123003
0.251083 0.033648
0.081714 0.059008
1 4 4px 2.950008 0.169603
1.563057 -0.791540
0.666664 0.759522
0.251083 -0.513201
0.081714 0.071875
1 4 4py 2.950008 0.169603
1.563057 -0.791540
0.666664 0.759522
0.251083 -0.513201
0.081714 0.071875
1 4 4pz 2.950008 0.169603
1.563057 -0.791540
0.666664 0.759522
0.251083 -0.513201
0.081714 0.071875
1 5 4dx2 2.950008 -0.139595
1.563057 1.319655
0.666664 0.377081
0.251083 0.046872
0.081714 0.001393
1 5 4dxy 2.950008 -0.241786
1.563057 2.285709
0.666664 0.653124
0.251083 0.081185
0.081714 0.002412
1 5 4dxz 2.950008 -0.241786
1.563057 2.285709
0.666664 0.653124
0.251083 0.081185
0.081714 0.002412
1 5 4dy2 2.950008 -0.139595
1.563057 1.319655
0.666664 0.377081
0.251083 0.046872
0.081714 0.001393
1 5 4dyz 2.950008 -0.241786
1.563057 2.285709
0.666664 0.653124
0.251083 0.081185
0.081714 0.002412
1 5 4dz2 2.950008 -0.139595
1.563057 1.319655
0.666664 0.377081
0.251083 0.046872
0.081714 0.001393
1 6 5dx2 2.950008 -0.047309
1.563057 -0.613535
0.666664 -0.083031
0.251083 -0.023136
0.081714 0.021870
1 6 5dxy 2.950008 -0.081942
1.563057 -1.062673
0.666664 -0.143813
0.251083 -0.040072
0.081714 0.037880
1 6 5dxz 2.950008 -0.081942
1.563057 -1.062673
0.666664 -0.143813
0.251083 -0.040072
0.081714 0.037880
1 6 5dy2 2.950008 -0.047309
1.563057 -0.613535
0.666664 -0.083031
0.251083 -0.023136
0.081714 0.021870
1 6 5dyz 2.950008 -0.081942
1.563057 -1.062673
0.666664 -0.143813
0.251083 -0.040072
0.081714 0.037880
1 6 5dz2 2.950008 -0.047309
1.563057 -0.613535
0.666664 -0.083031
0.251083 -0.023136
0.081714 0.021870
1 7 5fx3 2.950008 -0.072925
1.563057 -0.623736
0.666664 -0.068759
0.251083 -0.019565
0.081714 0.005642
1 7 5fx2y 2.950008 -0.163065
1.563057 -1.394716
0.666664 -0.153751
0.251083 -0.043748
0.081714 0.012617
1 7 5fx2z 2.950008 -0.163065
1.563057 -1.394716
0.666664 -0.153751
0.251083 -0.043748
0.081714 0.012617
1 7 5fxy2 2.950008 -0.163065
1.563057 -1.394716
0.666664 -0.153751
0.251083 -0.043748
0.081714 0.012617
1 7 5fxyz 2.950008 -0.282436
1.563057 -2.415719
0.666664 -0.266304
0.251083 -0.075774
0.081714 0.021853
1 7 5fxz2 2.950008 -0.163065
1.563057 -1.394716
0.666664 -0.153751
0.251083 -0.043748
0.081714 0.012617
1 7 5fy3 2.950008 -0.072925
1.563057 -0.623736
0.666664 -0.068759
0.251083 -0.019565
0.081714 0.005642
1 7 5fy2z 2.950008 -0.163065
1.563057 -1.394716
0.666664 -0.153751
0.251083 -0.043748
0.081714 0.012617
1 7 5fyz2 2.950008 -0.163065
1.563057 -1.394716
0.666664 -0.153751
0.251083 -0.043748
0.081714 0.012617
1 7 5fz3 2.950008 -0.072925
1.563057 -0.623736
0.666664 -0.068759
0.251083 -0.019565
0.081714 0.005642
GTH Potential information for GTH-PBE
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 10.517179
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.543847 5.786811 -2.250680
-2.250680 2.905615
1 0.609173 4.284049 -4.071285
-4.071285 4.817210
2 0.437309 -7.403281 3.010193
3.010193 -3.413238
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 1
- Atoms: 24
- Shell sets: 24
- Shells: 168
- Primitive Cartesian functions: 120
- Cartesian basis functions: 720
- Spherical basis functions: 600
Maximum angular momentum of- Orbital basis functions: 3
- 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 12.043800 11.00 196.9666
2 1 Au 79 1.475065 2.554888 12.043800 11.00 196.9666
3 1 Au 79 2.950130 0.000000 12.043800 11.00 196.9666
4 1 Au 79 4.425195 2.554888 12.043800 11.00 196.9666
5 1 Au 79 2.950100 1.703241 9.635100 11.00 196.9666
6 1 Au 79 4.425165 4.258129 9.635100 11.00 196.9666
7 1 Au 79 5.900230 1.703241 9.635100 11.00 196.9666
8 1 Au 79 7.375295 4.258129 9.635100 11.00 196.9666
9 1 Au 79 1.475095 0.851646 7.226400 11.00 196.9666
10 1 Au 79 2.950160 3.406534 7.226400 11.00 196.9666
11 1 Au 79 4.425225 0.851646 7.226400 11.00 196.9666
12 1 Au 79 5.900290 3.406534 7.226400 11.00 196.9666
13 1 Au 79 0.000000 0.000000 4.817700 11.00 196.9666
14 1 Au 79 1.475065 2.554888 4.817700 11.00 196.9666
15 1 Au 79 2.950130 0.000000 4.817700 11.00 196.9666
16 1 Au 79 4.425195 2.554888 4.817700 11.00 196.9666
17 1 Au 79 2.950100 1.703241 2.408700 11.00 196.9666
18 1 Au 79 4.425165 4.258129 2.408700 11.00 196.9666
19 1 Au 79 5.900230 1.703241 2.408700 11.00 196.9666
20 1 Au 79 7.375295 4.258129 2.408700 11.00 196.9666
21 1 Au 79 1.475095 0.851646 0.000000 11.00 196.9666
22 1 Au 79 2.950160 3.406534 0.000000 11.00 196.9666
23 1 Au 79 4.425225 0.851646 0.000000 11.00 196.9666
24 1 Au 79 5.900290 3.406534 0.000000 11.00 196.9666
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 200
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 100 0
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]: 2300.0
Electronic temperature [a.u.]: 7.28E-03
Accuracy threshold: 1.00E-10
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Cutoff [a.u.] 150.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -32 31 Points: 64
PW_GRID| Bounds 2 -32 31 Points: 64
PW_GRID| Bounds 3 -160 159 Points: 320
PW_GRID| Volume element (a.u.^3) 0.4657E-02 Volume (a.u.^3) 6103.6664
PW_GRID| Grid span FULLSPACE
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Cutoff [a.u.] 50.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -18 17 Points: 36
PW_GRID| Bounds 2 -18 17 Points: 36
PW_GRID| Bounds 3 -96 95 Points: 192
PW_GRID| Volume element (a.u.^3) 0.2453E-01 Volume (a.u.^3) 6103.6664
PW_GRID| Grid span FULLSPACE
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Cutoff [a.u.] 16.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -12 11 Points: 24
PW_GRID| Bounds 2 -12 11 Points: 24
PW_GRID| Bounds 3 -54 53 Points: 108
PW_GRID| Volume element (a.u.^3) 0.9812E-01 Volume (a.u.^3) 6103.6664
PW_GRID| Grid span FULLSPACE
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Cutoff [a.u.] 5.6
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -6 5 Points: 12
PW_GRID| Bounds 2 -6 5 Points: 12
PW_GRID| Bounds 3 -32 31 Points: 64
PW_GRID| Volume element (a.u.^3) 0.6623 Volume (a.u.^3) 6103.6664
PW_GRID| Grid span FULLSPACE
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -32 31 Points: 64
RS_GRID| Bounds 2 -32 31 Points: 64
RS_GRID| Bounds 3 -160 159 Points: 320
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -18 17 Points: 36
RS_GRID| Bounds 2 -18 17 Points: 36
RS_GRID| Bounds 3 -96 95 Points: 192
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -12 11 Points: 24
RS_GRID| Bounds 2 -12 11 Points: 24
RS_GRID| Bounds 3 -54 53 Points: 108
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -6 5 Points: 12
RS_GRID| Bounds 2 -6 5 Points: 12
RS_GRID| Bounds 3 -32 31 Points: 64
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: YES
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.472
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
Number of electrons: 264
Number of occupied orbitals: 132
Number of molecular orbitals: 232
Number of orbital functions: 600
Number of independent orbital functions: 600
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Au
Electronic structure
Total number of core electrons 68.00
Total number of valence electrons 11.00
Total number of electrons 79.00
Multiplicity not specified
S [ 2.00 2.00 2.00 2.00 2.00] 1.00
P [ 6.00 6.00 6.00 6.00]
D [ 10.00 10.00]10.00
F [ 14.00]
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 3.06255 -32.277758549053
2 0.861171 -32.778076724500
3 0.116740 -32.926391871379
4 0.102783E-01 -32.927942360251
5 0.438593E-02 -32.927952691607
6 0.274140E-02 -32.927954090130
7 0.400899E-04 -32.927954985822
8 0.314090E-06 -32.927954986014
Energy components [Hartree] Total Energy :: -32.927954986014
Band Energy :: -2.476171409954
Kinetic Energy :: 24.537952510546
Potential Energy :: -57.465907496560
Virial (-V/T) :: 2.341919419392
Core Energy :: -59.873540179719
XC Energy :: -5.078741520439
Coulomb Energy :: 32.024326714144
Total Pseudopotential Energy :: -84.515778514097
Local Pseudopotential Energy :: -67.260358249140
Nonlocal Pseudopotential Energy :: -17.255420264958
Confinement :: 1.042858238323
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.189225 -5.149066
1 2 10.000 -0.228695 -6.223099
Total Electron Density at R=0: 0.000018
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
264 264.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.20E+00 20.1 0.22693091 -797.9557633993 -7.98E+02
2 Broy./Diag. 0.20E+00 21.0 0.06995268 -818.9610057249 -2.10E+01
3 Broy./Diag. 0.20E+00 21.0 0.09916605 -806.6235833735 1.23E+01
4 Broy./Diag. 0.20E+00 20.9 0.01062141 -798.2062413283 8.42E+00
5 Broy./Diag. 0.20E+00 21.0 0.00413280 -797.4663889463 7.40E-01
6 Broy./Diag. 0.20E+00 21.0 0.00166830 -797.5133493735 -4.70E-02
7 Broy./Diag. 0.20E+00 20.9 0.00097231 -797.5361920701 -2.28E-02
8 Broy./Diag. 0.20E+00 21.0 0.00041632 -797.5183428347 1.78E-02
9 Broy./Diag. 0.20E+00 21.0 0.00025245 -797.5216065200 -3.26E-03
10 Broy./Diag. 0.20E+00 20.9 0.00083172 -797.5318026842 -1.02E-02
11 Broy./Diag. 0.20E+00 21.0 0.00066577 -797.5217818093 1.00E-02
12 Broy./Diag. 0.20E+00 20.8 0.00028555 -797.4986409639 2.31E-02
13 Broy./Diag. 0.20E+00 20.9 0.00006926 -797.4871528938 1.15E-02
14 Broy./Diag. 0.20E+00 20.9 0.00007201 -797.4893617622 -2.21E-03
15 Broy./Diag. 0.20E+00 20.9 0.00007340 -797.4919342006 -2.57E-03
16 Broy./Diag. 0.20E+00 20.9 0.00012209 -797.4907483292 1.19E-03
17 Broy./Diag. 0.20E+00 21.0 0.00006532 -797.4902617805 4.87E-04
18 Broy./Diag. 0.20E+00 20.8 0.00002071 -797.4919656810 -1.70E-03
19 Broy./Diag. 0.20E+00 20.9 0.00002833 -797.4919270490 3.86E-05
20 Broy./Diag. 0.20E+00 20.9 0.00003684 -797.4903656518 1.56E-03
21 Broy./Diag. 0.20E+00 21.0 0.00002921 -797.4896897850 6.76E-04
22 Broy./Diag. 0.20E+00 21.1 0.00002266 -797.4901258165 -4.36E-04
23 Broy./Diag. 0.20E+00 21.1 0.00000950 -797.4903226334 -1.97E-04
24 Broy./Diag. 0.20E+00 20.9 0.00000509 -797.4901789310 1.44E-04
25 Broy./Diag. 0.20E+00 21.0 0.00000400 -797.4900832655 9.57E-05
26 Broy./Diag. 0.20E+00 21.0 0.00000322 -797.4901421547 -5.89E-05
27 Broy./Diag. 0.20E+00 20.9 0.00000390 -797.4902367122 -9.46E-05
28 Broy./Diag. 0.20E+00 21.0 0.00000326 -797.4902271429 9.57E-06
29 Broy./Diag. 0.20E+00 21.1 0.00000139 -797.4901651033 6.20E-05
30 Broy./Diag. 0.20E+00 21.1 0.00000241 -797.4901478730 1.72E-05
31 Broy./Diag. 0.20E+00 21.0 0.00000154 -797.4901541225 -6.25E-06
32 Broy./Diag. 0.20E+00 21.1 0.00000068 -797.4901399542 1.42E-05
*** SCF run converged in 32 steps ***
Electronic density on regular grids: -263.9999999997 0.0000000003
Core density on regular grids: 263.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000002
Total charge density g-space grids: -0.0000000002
Overlap energy of the core charge distribution: 0.00000006777019
Self energy of the core charge distribution: -1388.48012764634291
Core Hamiltonian energy: 441.82556859549913
Hartree energy: 274.45931509214216
Exchange-correlation energy: -125.25354657054451
Electronic entropic energy: -0.04134949561837
Fermi energy: 0.06529585798443
Total energy: -797.49013995419705
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Au 1 11.082425 -0.082425
2 Au 1 11.082425 -0.082425
3 Au 1 11.082425 -0.082425
4 Au 1 11.082425 -0.082425
5 Au 1 10.935682 0.064318
6 Au 1 10.935682 0.064318
7 Au 1 10.935682 0.064318
8 Au 1 10.935682 0.064318
9 Au 1 10.981880 0.018120
10 Au 1 10.981880 0.018120
11 Au 1 10.981880 0.018120
12 Au 1 10.981880 0.018120
13 Au 1 10.981906 0.018094
14 Au 1 10.981906 0.018094
15 Au 1 10.981906 0.018094
16 Au 1 10.981906 0.018094
17 Au 1 10.935695 0.064305
18 Au 1 10.935695 0.064305
19 Au 1 10.935695 0.064305
20 Au 1 10.935695 0.064305
21 Au 1 11.082412 -0.082412
22 Au 1 11.082412 -0.082412
23 Au 1 11.082412 -0.082412
24 Au 1 11.082412 -0.082412
# Total charge 264.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Au 1 11.000 11.012 -0.012
2 Au 1 11.000 11.012 -0.012
3 Au 1 11.000 11.012 -0.012
4 Au 1 11.000 11.012 -0.012
5 Au 1 11.000 10.989 0.011
6 Au 1 11.000 10.989 0.011
7 Au 1 11.000 10.989 0.011
8 Au 1 11.000 10.989 0.011
9 Au 1 11.000 10.999 0.001
10 Au 1 11.000 10.999 0.001
11 Au 1 11.000 10.999 0.001
12 Au 1 11.000 10.999 0.001
13 Au 1 11.000 10.999 0.001
14 Au 1 11.000 10.999 0.001
15 Au 1 11.000 10.999 0.001
16 Au 1 11.000 10.999 0.001
17 Au 1 11.000 10.989 0.011
18 Au 1 11.000 10.989 0.011
19 Au 1 11.000 10.989 0.011
20 Au 1 11.000 10.989 0.011
21 Au 1 11.000 11.012 -0.012
22 Au 1 11.000 11.012 -0.012
23 Au 1 11.000 11.012 -0.012
24 Au 1 11.000 11.012 -0.012
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -797.490076687320538
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -797.4900766873
Used time = 681.727
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Number of electrons: 264
Number of occupied orbitals: 132
Number of molecular orbitals: 232
Number of orbital functions: 600
Number of independent orbital functions: 600
Extrapolation method: previous_p
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 20.0 0.02324245 -797.4855670031 -7.97E+02
2 Broy./Diag. 0.20E+00 21.0 0.02208970 -797.5177882480 -3.22E-02
3 Broy./Diag. 0.20E+00 21.1 0.00251017 -797.5036317885 1.42E-02
4 Broy./Diag. 0.20E+00 21.0 0.00166406 -797.5012816482 2.35E-03
5 Broy./Diag. 0.20E+00 21.1 0.00083751 -797.4977632190 3.52E-03
6 Broy./Diag. 0.20E+00 21.1 0.00020053 -797.4936190616 4.14E-03
7 Broy./Diag. 0.20E+00 21.1 0.00024444 -797.4945300735 -9.11E-04
8 Broy./Diag. 0.20E+00 21.1 0.00017933 -797.4949589745 -4.29E-04
9 Broy./Diag. 0.20E+00 21.0 0.00018781 -797.4948235233 1.35E-04
10 Broy./Diag. 0.20E+00 21.1 0.00022157 -797.4939345751 8.89E-04
11 Broy./Diag. 0.20E+00 21.0 0.00009884 -797.4925415949 1.39E-03
12 Broy./Diag. 0.20E+00 21.1 0.00009840 -797.4920821087 4.59E-04
13 Broy./Diag. 0.20E+00 21.0 0.00002443 -797.4916082266 4.74E-04
14 Broy./Diag. 0.20E+00 21.0 0.00003524 -797.4916351668 -2.69E-05
15 Broy./Diag. 0.20E+00 21.1 0.00001640 -797.4913445732 2.91E-04
16 Broy./Diag. 0.20E+00 21.1 0.00002083 -797.4911421530 2.02E-04
17 Broy./Diag. 0.20E+00 21.1 0.00000845 -797.4909555223 1.87E-04
18 Broy./Diag. 0.20E+00 21.0 0.00000648 -797.4909106296 4.49E-05
19 Broy./Diag. 0.20E+00 21.1 0.00000799 -797.4909217905 -1.12E-05
20 Broy./Diag. 0.20E+00 21.0 0.00000641 -797.4909174290 4.36E-06
21 Broy./Diag. 0.20E+00 21.1 0.00000407 -797.4909065745 1.09E-05
22 Broy./Diag. 0.20E+00 21.1 0.00000476 -797.4908868751 1.97E-05
23 Broy./Diag. 0.20E+00 21.0 0.00000220 -797.4908774100 9.47E-06
24 Broy./Diag. 0.20E+00 21.1 0.00000313 -797.4908854836 -8.07E-06
25 Broy./Diag. 0.20E+00 21.0 0.00000080 -797.4908916519 -6.17E-06
*** SCF run converged in 25 steps ***
Electronic density on regular grids: -264.0000027578 -0.0000027578
Core density on regular grids: 263.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000027583
Total charge density g-space grids: -0.0000027583
Overlap energy of the core charge distribution: 0.00000006678654
Self energy of the core charge distribution: -1388.48012764634291
Core Hamiltonian energy: 441.79517038245842
Hartree energy: 274.47471268101680
Exchange-correlation energy: -125.23954216370809
Electronic entropic energy: -0.04110497166591
Fermi energy: 0.06491176850584
Total energy: -797.49089165192413
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Au 1 11.084053 -0.084053
2 Au 1 11.084053 -0.084053
3 Au 1 11.084053 -0.084053
4 Au 1 11.084053 -0.084053
5 Au 1 10.936110 0.063890
6 Au 1 10.936110 0.063890
7 Au 1 10.936110 0.063890
8 Au 1 10.936110 0.063890
9 Au 1 10.979392 0.020608
10 Au 1 10.979392 0.020608
11 Au 1 10.979392 0.020608
12 Au 1 10.979392 0.020608
13 Au 1 10.982394 0.017606
14 Au 1 10.982394 0.017606
15 Au 1 10.982394 0.017606
16 Au 1 10.982394 0.017606
17 Au 1 10.935707 0.064293
18 Au 1 10.935707 0.064293
19 Au 1 10.935707 0.064293
20 Au 1 10.935707 0.064293
21 Au 1 11.082343 -0.082343
22 Au 1 11.082343 -0.082343
23 Au 1 11.082343 -0.082343
24 Au 1 11.082343 -0.082343
# Total charge 264.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Au 1 11.000 11.014 -0.014
2 Au 1 11.000 11.014 -0.014
3 Au 1 11.000 11.014 -0.014
4 Au 1 11.000 11.014 -0.014
5 Au 1 11.000 10.989 0.011
6 Au 1 11.000 10.989 0.011
7 Au 1 11.000 10.989 0.011
8 Au 1 11.000 10.989 0.011
9 Au 1 11.000 10.998 0.002
10 Au 1 11.000 10.998 0.002
11 Au 1 11.000 10.998 0.002
12 Au 1 11.000 10.998 0.002
13 Au 1 11.000 10.999 0.001
14 Au 1 11.000 10.999 0.001
15 Au 1 11.000 10.999 0.001
16 Au 1 11.000 10.999 0.001
17 Au 1 11.000 10.989 0.011
18 Au 1 11.000 10.989 0.011
19 Au 1 11.000 10.989 0.011
20 Au 1 11.000 10.989 0.011
21 Au 1 11.000 11.012 -0.012
22 Au 1 11.000 11.012 -0.012
23 Au 1 11.000 11.012 -0.012
24 Au 1 11.000 11.012 -0.012
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -797.490894996082488
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -797.4908949961
Real energy change = -0.0008183088
Predicted change in energy = -0.0007436179
Scaling factor = 0.0000000000
Step size = 0.0497832409
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 536.912
Convergence check :
Max. step size = 0.0497832409
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0143722137
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0020381972
Conv. limit for gradients = 0.0003500000
Conv. for gradients = NO
RMS gradient = 0.0006644416
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 2
--------------------------
Number of electrons: 264
Number of occupied orbitals: 132
Number of molecular orbitals: 232
Number of orbital functions: 600
Number of independent orbital functions: 600
Extrapolation method: previous_p
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 20.1 0.01620311 -797.4881839366 -7.97E+02
2 Broy./Diag. 0.20E+00 21.1 0.01630223 -797.5305936937 -4.24E-02
3 Broy./Diag. 0.20E+00 21.1 0.00180259 -797.5093457631 2.12E-02
4 Broy./Diag. 0.20E+00 21.0 0.00098578 -797.5026549537 6.69E-03
5 Broy./Diag. 0.20E+00 22.6 0.00022910 -797.4952597952 7.40E-03
6 Broy./Diag. 0.20E+00 21.1 0.00020056 -797.4948199663 4.40E-04
7 Broy./Diag. 0.20E+00 21.1 0.00025153 -797.4956578309 -8.38E-04
8 Broy./Diag. 0.20E+00 21.2 0.00017760 -797.4956206145 3.72E-05
9 Broy./Diag. 0.20E+00 21.1 0.00015711 -797.4944295260 1.19E-03
10 Broy./Diag. 0.20E+00 21.1 0.00014684 -797.4929379179 1.49E-03
11 Broy./Diag. 0.20E+00 21.1 0.00005703 -797.4919922584 9.46E-04
12 Broy./Diag. 0.20E+00 21.0 0.00002786 -797.4918690754 1.23E-04
13 Broy./Diag. 0.20E+00 21.1 0.00001451 -797.4917191564 1.50E-04
14 Broy./Diag. 0.20E+00 21.0 0.00002756 -797.4915100183 2.09E-04
15 Broy./Diag. 0.20E+00 21.1 0.00001274 -797.4911602325 3.50E-04
16 Broy./Diag. 0.20E+00 21.0 0.00000938 -797.4910391149 1.21E-04
17 Broy./Diag. 0.20E+00 21.0 0.00000972 -797.4910726326 -3.35E-05
18 Broy./Diag. 0.20E+00 21.0 0.00001061 -797.4911380424 -6.54E-05
19 Broy./Diag. 0.20E+00 21.0 0.00000830 -797.4911810540 -4.30E-05
20 Broy./Diag. 0.20E+00 21.0 0.00000550 -797.4911743078 6.75E-06
21 Broy./Diag. 0.20E+00 21.0 0.00000203 -797.4911607322 1.36E-05
22 Broy./Diag. 0.20E+00 21.1 0.00000181 -797.4911754600 -1.47E-05
23 Broy./Diag. 0.20E+00 21.1 0.00000122 -797.4912007803 -2.53E-05
24 Broy./Diag. 0.20E+00 21.7 0.00000126 -797.4912108879 -1.01E-05
25 Broy./Diag. 0.20E+00 21.1 0.00000053 -797.4912077402 3.15E-06
*** SCF run converged in 25 steps ***
Electronic density on regular grids: -263.9999953047 0.0000046953
Core density on regular grids: 263.9999999995 -0.0000000005
Total charge density on r-space grids: 0.0000046948
Total charge density g-space grids: 0.0000046948
Overlap energy of the core charge distribution: 0.00000006566437
Self energy of the core charge distribution: -1388.48012764634291
Core Hamiltonian energy: 441.77442904106312
Hartree energy: 274.48457703679105
Exchange-correlation energy: -125.22899772978842
Electronic entropic energy: -0.04108850834335
Fermi energy: 0.06476181140132
Total energy: -797.49120774024459
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Au 1 11.083772 -0.083772
2 Au 1 11.083772 -0.083772
3 Au 1 11.083772 -0.083772
4 Au 1 11.083772 -0.083772
5 Au 1 10.937394 0.062606
6 Au 1 10.937394 0.062606
7 Au 1 10.937394 0.062606
8 Au 1 10.937394 0.062606
9 Au 1 10.978976 0.021024
10 Au 1 10.978976 0.021024
11 Au 1 10.978976 0.021024
12 Au 1 10.978976 0.021024
13 Au 1 10.981593 0.018407
14 Au 1 10.981593 0.018407
15 Au 1 10.981593 0.018407
16 Au 1 10.981593 0.018407
17 Au 1 10.935907 0.064093
18 Au 1 10.935907 0.064093
19 Au 1 10.935907 0.064093
20 Au 1 10.935907 0.064093
21 Au 1 11.082359 -0.082359
22 Au 1 11.082359 -0.082359
23 Au 1 11.082359 -0.082359
24 Au 1 11.082359 -0.082359
# Total charge 264.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Au 1 11.000 11.014 -0.014
2 Au 1 11.000 11.014 -0.014
3 Au 1 11.000 11.014 -0.014
4 Au 1 11.000 11.014 -0.014
5 Au 1 11.000 10.989 0.011
6 Au 1 11.000 10.989 0.011
7 Au 1 11.000 10.989 0.011
8 Au 1 11.000 10.989 0.011
9 Au 1 11.000 10.997 0.003
10 Au 1 11.000 10.997 0.003
11 Au 1 11.000 10.997 0.003
12 Au 1 11.000 10.997 0.003
13 Au 1 11.000 10.999 0.001
14 Au 1 11.000 10.999 0.001
15 Au 1 11.000 10.999 0.001
16 Au 1 11.000 10.999 0.001
17 Au 1 11.000 10.989 0.011
18 Au 1 11.000 10.989 0.011
19 Au 1 11.000 10.989 0.011
20 Au 1 11.000 10.989 0.011
21 Au 1 11.000 11.012 -0.012
22 Au 1 11.000 11.012 -0.012
23 Au 1 11.000 11.012 -0.012
24 Au 1 11.000 11.012 -0.012
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -797.491200237922953
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -797.4912002379
Real energy change = -0.0003052418
Predicted change in energy = -0.0002025785
Scaling factor = 0.0000000000
Step size = 0.0358805233
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 539.440
Convergence check :
Max. step size = 0.0358805233
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0091901500
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0013807317
Conv. limit for gradients = 0.0003500000
Conv. for gradients = NO
RMS gradient = 0.0004260144
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 3
--------------------------
Number of electrons: 264
Number of occupied orbitals: 132
Number of molecular orbitals: 232
Number of orbital functions: 600
Number of independent orbital functions: 600
Extrapolation method: previous_p
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 19.9 0.02054158 -797.4874017350 -7.97E+02
2 Broy./Diag. 0.20E+00 20.9 0.01979781 -797.5666874368 -7.93E-02
3 Broy./Diag. 0.20E+00 20.9 0.00207784 -797.5243402061 4.23E-02
4 Broy./Diag. 0.20E+00 20.8 0.00130727 -797.5116373528 1.27E-02
5 Broy./Diag. 0.20E+00 21.0 0.00045630 -797.4988295513 1.28E-02
6 Broy./Diag. 0.20E+00 21.0 0.00035988 -797.4974694158 1.36E-03
7 Broy./Diag. 0.20E+00 21.0 0.00040965 -797.4991046046 -1.64E-03
8 Broy./Diag. 0.20E+00 21.1 0.00026203 -797.4982304310 8.74E-04
9 Broy./Diag. 0.20E+00 21.0 0.00026092 -797.4962883709 1.94E-03
10 Broy./Diag. 0.20E+00 20.9 0.00012712 -797.4934556104 2.83E-03
11 Broy./Diag. 0.20E+00 21.0 0.00003321 -797.4924627112 9.93E-04
12 Broy./Diag. 0.20E+00 21.0 0.00002887 -797.4924596446 3.07E-06
13 Broy./Diag. 0.20E+00 20.9 0.00003011 -797.4920725308 3.87E-04
14 Broy./Diag. 0.20E+00 20.9 0.00002341 -797.4916923711 3.80E-04
15 Broy./Diag. 0.20E+00 20.9 0.00001894 -797.4913993874 2.93E-04
16 Broy./Diag. 0.20E+00 20.9 0.00001381 -797.4913116912 8.77E-05
17 Broy./Diag. 0.20E+00 21.0 0.00001056 -797.4912984818 1.32E-05
18 Broy./Diag. 0.20E+00 20.9 0.00000871 -797.4913024531 -3.97E-06
19 Broy./Diag. 0.20E+00 20.9 0.00000755 -797.4913075408 -5.09E-06
20 Broy./Diag. 0.20E+00 20.9 0.00000534 -797.4913254718 -1.79E-05
21 Broy./Diag. 0.20E+00 21.1 0.00000350 -797.4913553738 -2.99E-05
22 Broy./Diag. 0.20E+00 21.0 0.00000220 -797.4913853592 -3.00E-05
23 Broy./Diag. 0.20E+00 21.0 0.00000333 -797.4914093636 -2.40E-05
24 Broy./Diag. 0.20E+00 21.1 0.00000283 -797.4914370002 -2.76E-05
25 Broy./Diag. 0.20E+00 21.0 0.00000226 -797.4914483958 -1.14E-05
26 Broy./Diag. 0.20E+00 21.1 0.00000196 -797.4914489601 -5.64E-07
27 Broy./Diag. 0.20E+00 21.0 0.00000120 -797.4914522200 -3.26E-06
28 Broy./Diag. 0.20E+00 21.0 0.00000078 -797.4914626596 -1.04E-05
*** SCF run converged in 28 steps ***
Electronic density on regular grids: -264.0000033794 -0.0000033794
Core density on regular grids: 263.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000033799
Total charge density g-space grids: -0.0000033799
Overlap energy of the core charge distribution: 0.00000006414370
Self energy of the core charge distribution: -1388.48012764634291
Core Hamiltonian energy: 441.74563920344281
Hartree energy: 274.49788103048866
Exchange-correlation energy: -125.21377252159348
Electronic entropic energy: -0.04108279714323
Fermi energy: 0.06457910906670
Total energy: -797.49146265958291
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Au 1 11.083256 -0.083256
2 Au 1 11.083256 -0.083256
3 Au 1 11.083256 -0.083256
4 Au 1 11.083256 -0.083256
5 Au 1 10.938726 0.061274
6 Au 1 10.938726 0.061274
7 Au 1 10.938726 0.061274
8 Au 1 10.938726 0.061274
9 Au 1 10.978910 0.021090
10 Au 1 10.978910 0.021090
11 Au 1 10.978910 0.021090
12 Au 1 10.978910 0.021090
13 Au 1 10.980870 0.019130
14 Au 1 10.980870 0.019130
15 Au 1 10.980870 0.019130
16 Au 1 10.980870 0.019130
17 Au 1 10.935895 0.064105
18 Au 1 10.935895 0.064105
19 Au 1 10.935895 0.064105
20 Au 1 10.935895 0.064105
21 Au 1 11.082343 -0.082343
22 Au 1 11.082343 -0.082343
23 Au 1 11.082343 -0.082343
24 Au 1 11.082343 -0.082343
# Total charge 264.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Au 1 11.000 11.014 -0.014
2 Au 1 11.000 11.014 -0.014
3 Au 1 11.000 11.014 -0.014
4 Au 1 11.000 11.014 -0.014
5 Au 1 11.000 10.989 0.011
6 Au 1 11.000 10.989 0.011
7 Au 1 11.000 10.989 0.011
8 Au 1 11.000 10.989 0.011
9 Au 1 11.000 10.997 0.003
10 Au 1 11.000 10.997 0.003
11 Au 1 11.000 10.997 0.003
12 Au 1 11.000 10.997 0.003
13 Au 1 11.000 10.998 0.002
14 Au 1 11.000 10.998 0.002
15 Au 1 11.000 10.998 0.002
16 Au 1 11.000 10.998 0.002
17 Au 1 11.000 10.989 0.011
18 Au 1 11.000 10.989 0.011
19 Au 1 11.000 10.989 0.011
20 Au 1 11.000 10.989 0.011
21 Au 1 11.000 11.012 -0.012
22 Au 1 11.000 11.012 -0.012
23 Au 1 11.000 11.012 -0.012
24 Au 1 11.000 11.012 -0.012
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -797.491469090095620
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -797.4914690901
Real energy change = -0.0002688522
Predicted change in energy = -0.0001829264
Scaling factor = 0.0000000000
Step size = 0.0521775544
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 597.816
Convergence check :
Max. step size = 0.0521775544
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0134009859
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0011750220
Conv. limit for gradients = 0.0003500000
Conv. for gradients = NO
RMS gradient = 0.0004000534
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 4
--------------------------
Number of electrons: 264
Number of occupied orbitals: 132
Number of molecular orbitals: 232
Number of orbital functions: 600
Number of independent orbital functions: 600
Extrapolation method: previous_p
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 20.0 0.02085936 -797.4871703226 -7.97E+02
2 Broy./Diag. 0.20E+00 20.9 0.01922090 -797.5964212437 -1.09E-01
3 Broy./Diag. 0.20E+00 21.0 0.00225338 -797.5371911211 5.92E-02
4 Broy./Diag. 0.20E+00 21.0 0.00133569 -797.5189573019 1.82E-02
5 Broy./Diag. 0.20E+00 22.6 0.00080925 -797.5046724756 1.43E-02
6 Broy./Diag. 0.20E+00 21.2 0.00041572 -797.4993411223 5.33E-03
7 Broy./Diag. 0.20E+00 21.1 0.00045483 -797.5011165360 -1.78E-03
8 Broy./Diag. 0.20E+00 21.1 0.00037894 -797.5005519123 5.65E-04
9 Broy./Diag. 0.20E+00 21.1 0.00025543 -797.4975336876 3.02E-03
10 Broy./Diag. 0.20E+00 21.1 0.00013856 -797.4945013139 3.03E-03
11 Broy./Diag. 0.20E+00 21.0 0.00004725 -797.4928135988 1.69E-03
12 Broy./Diag. 0.20E+00 21.0 0.00003080 -797.4927096427 1.04E-04
13 Broy./Diag. 0.20E+00 21.0 0.00003841 -797.4925781730 1.31E-04
14 Broy./Diag. 0.20E+00 21.1 0.00002673 -797.4918619970 7.16E-04
15 Broy./Diag. 0.20E+00 20.8 0.00002130 -797.4915296453 3.32E-04
16 Broy./Diag. 0.20E+00 20.9 0.00001332 -797.4915362797 -6.63E-06
17 Broy./Diag. 0.20E+00 21.0 0.00001152 -797.4916152468 -7.90E-05
18 Broy./Diag. 0.20E+00 21.0 0.00001165 -797.4916074586 7.79E-06
19 Broy./Diag. 0.20E+00 21.0 0.00000413 -797.4915496120 5.78E-05
20 Broy./Diag. 0.20E+00 20.9 0.00000335 -797.4915160774 3.35E-05
21 Broy./Diag. 0.20E+00 21.1 0.00000220 -797.4915286534 -1.26E-05
22 Broy./Diag. 0.20E+00 23.0 0.00000168 -797.4915694368 -4.08E-05
23 Broy./Diag. 0.20E+00 21.1 0.00000346 -797.4916053312 -3.59E-05
24 Broy./Diag. 0.20E+00 21.0 0.00000396 -797.4916302753 -2.49E-05
25 Broy./Diag. 0.20E+00 21.0 0.00000429 -797.4916310385 -7.63E-07
26 Broy./Diag. 0.20E+00 21.0 0.00000256 -797.4916375298 -6.49E-06
27 Broy./Diag. 0.20E+00 21.0 0.00000129 -797.4916551893 -1.77E-05
28 Broy./Diag. 0.20E+00 20.9 0.00000135 -797.4916790391 -2.38E-05
29 Broy./Diag. 0.20E+00 20.9 0.00000058 -797.4917057275 -2.67E-05
*** SCF run converged in 29 steps ***
Electronic density on regular grids: -263.9999993010 0.0000006990
Core density on regular grids: 263.9999999995 -0.0000000005
Total charge density on r-space grids: 0.0000006985
Total charge density g-space grids: 0.0000006985
Overlap energy of the core charge distribution: 0.00000006234814
Self energy of the core charge distribution: -1388.48012764634291
Core Hamiltonian energy: 441.71256932612852
Hartree energy: 274.51285601732036
Exchange-correlation energy: -125.19591601134945
Electronic entropic energy: -0.04108748092796
Fermi energy: 0.06440082966890
Total energy: -797.49170572747187
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Au 1 11.082655 -0.082655
2 Au 1 11.082655 -0.082655
3 Au 1 11.082655 -0.082655
4 Au 1 11.082655 -0.082655
5 Au 1 10.939654 0.060346
6 Au 1 10.939654 0.060346
7 Au 1 10.939654 0.060346
8 Au 1 10.939654 0.060346
9 Au 1 10.979286 0.020714
10 Au 1 10.979286 0.020714
11 Au 1 10.979286 0.020714
12 Au 1 10.979286 0.020714
13 Au 1 10.980559 0.019441
14 Au 1 10.980559 0.019441
15 Au 1 10.980559 0.019441
16 Au 1 10.980559 0.019441
17 Au 1 10.935563 0.064437
18 Au 1 10.935563 0.064437
19 Au 1 10.935563 0.064437
20 Au 1 10.935563 0.064437
21 Au 1 11.082282 -0.082282
22 Au 1 11.082282 -0.082282
23 Au 1 11.082282 -0.082282
24 Au 1 11.082282 -0.082282
# Total charge 264.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Au 1 11.000 11.014 -0.014
2 Au 1 11.000 11.014 -0.014
3 Au 1 11.000 11.014 -0.014
4 Au 1 11.000 11.014 -0.014
5 Au 1 11.000 10.990 0.010
6 Au 1 11.000 10.990 0.010
7 Au 1 11.000 10.990 0.010
8 Au 1 11.000 10.990 0.010
9 Au 1 11.000 10.997 0.003
10 Au 1 11.000 10.997 0.003
11 Au 1 11.000 10.997 0.003
12 Au 1 11.000 10.997 0.003
13 Au 1 11.000 10.998 0.002
14 Au 1 11.000 10.998 0.002
15 Au 1 11.000 10.998 0.002
16 Au 1 11.000 10.998 0.002
17 Au 1 11.000 10.989 0.011
18 Au 1 11.000 10.989 0.011
19 Au 1 11.000 10.989 0.011
20 Au 1 11.000 10.989 0.011
21 Au 1 11.000 11.012 -0.012
22 Au 1 11.000 11.012 -0.012
23 Au 1 11.000 11.012 -0.012
24 Au 1 11.000 11.012 -0.012
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -797.491701754082442
-------- Informations at step = 4 ------------
Optimization Method = BFGS
Total Energy = -797.4917017541
Real energy change = -0.0002326640
Predicted change in energy = -0.0001598173
Scaling factor = 0.0000000000
Step size = 0.0609787722
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 622.996
Convergence check :
Max. step size = 0.0609787722
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0169487457
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0016374014
Conv. limit for gradients = 0.0003500000
Conv. for gradients = NO
RMS gradient = 0.0004413236
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 5
--------------------------
Number of electrons: 264
Number of occupied orbitals: 132
Number of molecular orbitals: 232
Number of orbital functions: 600
Number of independent orbital functions: 600
Extrapolation method: previous_p
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 20.0 0.01641191 -797.4878003210 -7.97E+02
2 Broy./Diag. 0.20E+00 20.9 0.01394770 -797.6116318760 -1.24E-01
3 Broy./Diag. 0.20E+00 20.9 0.00245153 -797.5422827029 6.93E-02
4 Broy./Diag. 0.20E+00 20.9 0.00121353 -797.5199294587 2.24E-02
5 Broy./Diag. 0.20E+00 21.1 0.00085958 -797.5072538406 1.27E-02
6 Broy./Diag. 0.20E+00 21.0 0.00041909 -797.5001423796 7.11E-03
7 Broy./Diag. 0.20E+00 21.0 0.00037929 -797.5013486227 -1.21E-03
8 Broy./Diag. 0.20E+00 21.0 0.00037271 -797.5011427334 2.06E-04
9 Broy./Diag. 0.20E+00 21.0 0.00023087 -797.4979820426 3.16E-03
10 Broy./Diag. 0.20E+00 21.0 0.00013357 -797.4949446584 3.04E-03
11 Broy./Diag. 0.20E+00 21.0 0.00005504 -797.4930422199 1.90E-03
12 Broy./Diag. 0.20E+00 21.0 0.00004173 -797.4930433122 -1.09E-06
13 Broy./Diag. 0.20E+00 21.0 0.00002445 -797.4929407381 1.03E-04
14 Broy./Diag. 0.20E+00 20.9 0.00003773 -797.4921909711 7.50E-04
15 Broy./Diag. 0.20E+00 20.9 0.00002153 -797.4914659477 7.25E-04
16 Broy./Diag. 0.20E+00 21.0 0.00002349 -797.4914597671 6.18E-06
17 Broy./Diag. 0.20E+00 21.1 0.00001735 -797.4916756449 -2.16E-04
18 Broy./Diag. 0.20E+00 21.0 0.00001484 -797.4917693754 -9.37E-05
19 Broy./Diag. 0.20E+00 21.0 0.00000592 -797.4917999690 -3.06E-05
20 Broy./Diag. 0.20E+00 21.0 0.00000274 -797.4917841395 1.58E-05
21 Broy./Diag. 0.20E+00 22.9 0.00000311 -797.4917825626 1.58E-06
22 Broy./Diag. 0.20E+00 21.1 0.00000136 -797.4917997033 -1.71E-05
23 Broy./Diag. 0.20E+00 21.1 0.00000100 -797.4918266255 -2.69E-05
24 Broy./Diag. 0.20E+00 21.1 0.00000144 -797.4918496062 -2.30E-05
25 Broy./Diag. 0.20E+00 21.0 0.00000194 -797.4918561324 -6.53E-06
26 Broy./Diag. 0.20E+00 21.0 0.00000143 -797.4918622906 -6.16E-06
27 Broy./Diag. 0.20E+00 21.0 0.00000098 -797.4918689268 -6.64E-06
*** SCF run converged in 27 steps ***
Electronic density on regular grids: -263.9999974234 0.0000025766
Core density on regular grids: 263.9999999995 -0.0000000005
Total charge density on r-space grids: 0.0000025761
Total charge density g-space grids: 0.0000025761
Overlap energy of the core charge distribution: 0.00000006051376
Self energy of the core charge distribution: -1388.48012764634291
Core Hamiltonian energy: 441.68107918683722
Hartree energy: 274.52693243499095
Exchange-correlation energy: -125.17863152646434
Electronic entropic energy: -0.04112144581998
Fermi energy: 0.06427745481353
Total energy: -797.49186892682383
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Au 1 11.082082 -0.082082
2 Au 1 11.082082 -0.082082
3 Au 1 11.082082 -0.082082
4 Au 1 11.082082 -0.082082
5 Au 1 10.939794 0.060206
6 Au 1 10.939794 0.060206
7 Au 1 10.939794 0.060206
8 Au 1 10.939794 0.060206
9 Au 1 10.980249 0.019751
10 Au 1 10.980249 0.019751
11 Au 1 10.980249 0.019751
12 Au 1 10.980249 0.019751
13 Au 1 10.980786 0.019214
14 Au 1 10.980786 0.019214
15 Au 1 10.980786 0.019214
16 Au 1 10.980786 0.019214
17 Au 1 10.934905 0.065095
18 Au 1 10.934905 0.065095
19 Au 1 10.934905 0.065095
20 Au 1 10.934905 0.065095
21 Au 1 11.082184 -0.082184
22 Au 1 11.082184 -0.082184
23 Au 1 11.082184 -0.082184
24 Au 1 11.082184 -0.082184
# Total charge 264.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Au 1 11.000 11.014 -0.014
2 Au 1 11.000 11.014 -0.014
3 Au 1 11.000 11.014 -0.014
4 Au 1 11.000 11.014 -0.014
5 Au 1 11.000 10.989 0.011
6 Au 1 11.000 10.989 0.011
7 Au 1 11.000 10.989 0.011
8 Au 1 11.000 10.989 0.011
9 Au 1 11.000 10.998 0.002
10 Au 1 11.000 10.998 0.002
11 Au 1 11.000 10.998 0.002
12 Au 1 11.000 10.998 0.002
13 Au 1 11.000 10.998 0.002
14 Au 1 11.000 10.998 0.002
15 Au 1 11.000 10.998 0.002
16 Au 1 11.000 10.998 0.002
17 Au 1 11.000 10.989 0.011
18 Au 1 11.000 10.989 0.011
19 Au 1 11.000 10.989 0.011
20 Au 1 11.000 10.989 0.011
21 Au 1 11.000 11.012 -0.012
22 Au 1 11.000 11.012 -0.012
23 Au 1 11.000 11.012 -0.012
24 Au 1 11.000 11.012 -0.012
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -797.491907198530953
-------- Informations at step = 5 ------------
Optimization Method = BFGS
Total Energy = -797.4919071985
Real energy change = -0.0002054444
Predicted change in energy = -0.0001475878
Scaling factor = 0.0000000000
Step size = 0.0578050125
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 579.316
Convergence check :
Max. step size = 0.0578050125
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0188004380
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0013016603
Conv. limit for gradients = 0.0003500000
Conv. for gradients = NO
RMS gradient = 0.0003439400
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 6
--------------------------
Number of electrons: 264
Number of occupied orbitals: 132
Number of molecular orbitals: 232
Number of orbital functions: 600
Number of independent orbital functions: 600
Extrapolation method: previous_p
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 19.9 0.00793049 -797.4905149723 -7.97E+02
2 Broy./Diag. 0.20E+00 20.8 0.00575444 -797.5618421850 -7.13E-02
3 Broy./Diag. 0.20E+00 21.0 0.00144307 -797.5180156779 4.38E-02
4 Broy./Diag. 0.20E+00 21.0 0.00055957 -797.5030923387 1.49E-02
5 Broy./Diag. 0.20E+00 20.9 0.00048610 -797.4996291212 3.46E-03
6 Broy./Diag. 0.20E+00 21.0 0.00022108 -797.4961455758 3.48E-03
7 Broy./Diag. 0.20E+00 21.1 0.00016307 -797.4965950835 -4.50E-04
8 Broy./Diag. 0.20E+00 21.0 0.00020545 -797.4965431513 5.19E-05
9 Broy./Diag. 0.20E+00 20.9 0.00012391 -797.4949384838 1.60E-03
10 Broy./Diag. 0.20E+00 21.0 0.00006004 -797.4934026341 1.54E-03
11 Broy./Diag. 0.20E+00 21.0 0.00002873 -797.4927990882 6.04E-04
12 Broy./Diag. 0.20E+00 21.0 0.00001670 -797.4928485448 -4.95E-05
13 Broy./Diag. 0.20E+00 21.0 0.00001600 -797.4925728191 2.76E-04
14 Broy./Diag. 0.20E+00 20.9 0.00001666 -797.4920764308 4.96E-04
15 Broy./Diag. 0.20E+00 21.0 0.00000766 -797.4917715388 3.05E-04
16 Broy./Diag. 0.20E+00 21.0 0.00000696 -797.4918601299 -8.86E-05
17 Broy./Diag. 0.20E+00 20.9 0.00000675 -797.4919936700 -1.34E-04
18 Broy./Diag. 0.20E+00 20.9 0.00000528 -797.4920021675 -8.50E-06
19 Broy./Diag. 0.20E+00 20.9 0.00000229 -797.4919399633 6.22E-05
20 Broy./Diag. 0.20E+00 21.0 0.00000168 -797.4918930048 4.70E-05
21 Broy./Diag. 0.20E+00 21.0 0.00000120 -797.4918899540 3.05E-06
22 Broy./Diag. 0.20E+00 20.9 0.00000101 -797.4919165020 -2.65E-05
23 Broy./Diag. 0.20E+00 20.9 0.00000188 -797.4919475760 -3.11E-05
24 Broy./Diag. 0.20E+00 21.1 0.00000234 -797.4919713807 -2.38E-05
25 Broy./Diag. 0.20E+00 21.1 0.00000160 -797.4919773670 -5.99E-06
26 Broy./Diag. 0.20E+00 20.9 0.00000092 -797.4919696437 7.72E-06
*** SCF run converged in 26 steps ***
Electronic density on regular grids: -264.0000023358 -0.0000023358
Core density on regular grids: 263.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000023362
Total charge density g-space grids: -0.0000023362
Overlap energy of the core charge distribution: 0.00000005962624
Self energy of the core charge distribution: -1388.48012764634291
Core Hamiltonian energy: 441.66798164261650
Hartree energy: 274.53261633833932
Exchange-correlation energy: -125.17126903461401
Electronic entropic energy: -0.04117100269898
Fermi energy: 0.06426895189204
Total energy: -797.49196964372834
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Au 1 11.081885 -0.081885
2 Au 1 11.081885 -0.081885
3 Au 1 11.081885 -0.081885
4 Au 1 11.081885 -0.081885
5 Au 1 10.939094 0.060906
6 Au 1 10.939094 0.060906
7 Au 1 10.939094 0.060906
8 Au 1 10.939094 0.060906
9 Au 1 10.981225 0.018775
10 Au 1 10.981225 0.018775
11 Au 1 10.981225 0.018775
12 Au 1 10.981225 0.018775
13 Au 1 10.981380 0.018620
14 Au 1 10.981380 0.018620
15 Au 1 10.981380 0.018620
16 Au 1 10.981380 0.018620
17 Au 1 10.934306 0.065694
18 Au 1 10.934306 0.065694
19 Au 1 10.934306 0.065694
20 Au 1 10.934306 0.065694
21 Au 1 11.082110 -0.082110
22 Au 1 11.082110 -0.082110
23 Au 1 11.082110 -0.082110
24 Au 1 11.082110 -0.082110
# Total charge 264.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Au 1 11.000 11.013 -0.013
2 Au 1 11.000 11.013 -0.013
3 Au 1 11.000 11.013 -0.013
4 Au 1 11.000 11.013 -0.013
5 Au 1 11.000 10.989 0.011
6 Au 1 11.000 10.989 0.011
7 Au 1 11.000 10.989 0.011
8 Au 1 11.000 10.989 0.011
9 Au 1 11.000 10.998 0.002
10 Au 1 11.000 10.998 0.002
11 Au 1 11.000 10.998 0.002
12 Au 1 11.000 10.998 0.002
13 Au 1 11.000 10.999 0.001
14 Au 1 11.000 10.999 0.001
15 Au 1 11.000 10.999 0.001
16 Au 1 11.000 10.999 0.001
17 Au 1 11.000 10.988 0.012
18 Au 1 11.000 10.988 0.012
19 Au 1 11.000 10.988 0.012
20 Au 1 11.000 10.988 0.012
21 Au 1 11.000 11.012 -0.012
22 Au 1 11.000 11.012 -0.012
23 Au 1 11.000 11.012 -0.012
24 Au 1 11.000 11.012 -0.012
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -797.492002172079196
-------- Informations at step = 6 ------------
Optimization Method = BFGS
Total Energy = -797.4920021721
Real energy change = -0.0000949735
Predicted change in energy = -0.0000737110
Scaling factor = 0.0000000000
Step size = 0.0314576404
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 555.201
Convergence check :
Max. step size = 0.0314576404
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0111100202
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0005478527
Conv. limit for gradients = 0.0003500000
Conv. for gradients = NO
RMS gradient = 0.0001413880
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 7
--------------------------
Number of electrons: 264
Number of occupied orbitals: 132
Number of molecular orbitals: 232
Number of orbital functions: 600
Number of independent orbital functions: 600
Extrapolation method: previous_p
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 19.9 0.00478213 -797.4919722453 -7.97E+02
2 Broy./Diag. 0.20E+00 20.8 0.00416752 -797.5099357606 -1.80E-02
3 Broy./Diag. 0.20E+00 20.8 0.00057409 -797.4972776242 1.27E-02
4 Broy./Diag. 0.20E+00 20.9 0.00032518 -797.4946732370 2.60E-03
5 Broy./Diag. 0.20E+00 20.9 0.00022898 -797.4933961926 1.28E-03
6 Broy./Diag. 0.20E+00 21.2 0.00004884 -797.4927630711 6.33E-04
7 Broy./Diag. 0.20E+00 21.0 0.00005446 -797.4928940877 -1.31E-04
8 Broy./Diag. 0.20E+00 21.0 0.00004727 -797.4928286672 6.54E-05
9 Broy./Diag. 0.20E+00 21.1 0.00003093 -797.4925618576 2.67E-04
10 Broy./Diag. 0.20E+00 21.0 0.00002652 -797.4923728271 1.89E-04
11 Broy./Diag. 0.20E+00 20.9 0.00001316 -797.4922159819 1.57E-04
12 Broy./Diag. 0.20E+00 21.0 0.00000919 -797.4922045933 1.14E-05
13 Broy./Diag. 0.20E+00 21.1 0.00000504 -797.4921713452 3.32E-05
14 Broy./Diag. 0.20E+00 21.0 0.00000295 -797.4920878271 8.35E-05
15 Broy./Diag. 0.20E+00 21.1 0.00000195 -797.4920130723 7.48E-05
16 Broy./Diag. 0.20E+00 21.0 0.00000191 -797.4920068583 6.21E-06
17 Broy./Diag. 0.20E+00 20.9 0.00000171 -797.4920321373 -2.53E-05
18 Broy./Diag. 0.20E+00 20.9 0.00000106 -797.4920410832 -8.95E-06
19 Broy./Diag. 0.20E+00 20.9 0.00000082 -797.4920294368 1.16E-05
*** SCF run converged in 19 steps ***
Electronic density on regular grids: -264.0000005904 -0.0000005904
Core density on regular grids: 263.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000005909
Total charge density g-space grids: -0.0000005909
Overlap energy of the core charge distribution: 0.00000005947461
Self energy of the core charge distribution: -1388.48012764634291
Core Hamiltonian energy: 441.66665549940410
Hartree energy: 274.53308561852441
Exchange-correlation energy: -125.17045083585499
Electronic entropic energy: -0.04119212275760
Fermi energy: 0.06429782186794
Total energy: -797.49202943679347
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Au 1 11.081906 -0.081906
2 Au 1 11.081906 -0.081906
3 Au 1 11.081906 -0.081906
4 Au 1 11.081906 -0.081906
5 Au 1 10.938609 0.061391
6 Au 1 10.938609 0.061391
7 Au 1 10.938609 0.061391
8 Au 1 10.938609 0.061391
9 Au 1 10.981593 0.018407
10 Au 1 10.981593 0.018407
11 Au 1 10.981593 0.018407
12 Au 1 10.981593 0.018407
13 Au 1 10.981742 0.018258
14 Au 1 10.981742 0.018258
15 Au 1 10.981742 0.018258
16 Au 1 10.981742 0.018258
17 Au 1 10.934066 0.065934
18 Au 1 10.934066 0.065934
19 Au 1 10.934066 0.065934
20 Au 1 10.934066 0.065934
21 Au 1 11.082084 -0.082084
22 Au 1 11.082084 -0.082084
23 Au 1 11.082084 -0.082084
24 Au 1 11.082084 -0.082084
# Total charge 264.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Au 1 11.000 11.013 -0.013
2 Au 1 11.000 11.013 -0.013
3 Au 1 11.000 11.013 -0.013
4 Au 1 11.000 11.013 -0.013
5 Au 1 11.000 10.989 0.011
6 Au 1 11.000 10.989 0.011
7 Au 1 11.000 10.989 0.011
8 Au 1 11.000 10.989 0.011
9 Au 1 11.000 10.998 0.002
10 Au 1 11.000 10.998 0.002
11 Au 1 11.000 10.998 0.002
12 Au 1 11.000 10.998 0.002
13 Au 1 11.000 10.999 0.001
14 Au 1 11.000 10.999 0.001
15 Au 1 11.000 10.999 0.001
16 Au 1 11.000 10.999 0.001
17 Au 1 11.000 10.988 0.012
18 Au 1 11.000 10.988 0.012
19 Au 1 11.000 10.988 0.012
20 Au 1 11.000 10.988 0.012
21 Au 1 11.000 11.012 -0.012
22 Au 1 11.000 11.012 -0.012
23 Au 1 11.000 11.012 -0.012
24 Au 1 11.000 11.012 -0.012
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -797.492016041485158
-------- Informations at step = 7 ------------
Optimization Method = BFGS
Total Energy = -797.4920160415
Real energy change = -0.0000138694
Predicted change in energy = -0.0000124375
Scaling factor = 0.0000000000
Step size = 0.0110634062
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 408.053
Convergence check :
Max. step size = 0.0110634062
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0033675533
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0000939282
Conv. limit for gradients = 0.0003500000
Conv. in gradients = YES
RMS gradient = 0.0000298361
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 8
--------------------------
Number of electrons: 264
Number of occupied orbitals: 132
Number of molecular orbitals: 232
Number of orbital functions: 600
Number of independent orbital functions: 600
Extrapolation method: previous_p
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 19.9 0.00156817 -797.4923152014 -7.97E+02
2 Broy./Diag. 0.20E+00 20.8 0.00150438 -797.4872567195 5.06E-03
3 Broy./Diag. 0.20E+00 21.0 0.00017215 -797.4892074964 -1.95E-03
4 Broy./Diag. 0.20E+00 20.9 0.00011013 -797.4903277784 -1.12E-03
5 Broy./Diag. 0.20E+00 20.9 0.00003960 -797.4914155344 -1.09E-03
6 Broy./Diag. 0.20E+00 20.9 0.00002202 -797.4915746864 -1.59E-04
7 Broy./Diag. 0.20E+00 20.8 0.00003189 -797.4914638440 1.11E-04
8 Broy./Diag. 0.20E+00 20.9 0.00002209 -797.4914935204 -2.97E-05
9 Broy./Diag. 0.20E+00 21.0 0.00001732 -797.4916598431 -1.66E-04
10 Broy./Diag. 0.20E+00 20.9 0.00001037 -797.4918368119 -1.77E-04
11 Broy./Diag. 0.20E+00 20.9 0.00000397 -797.4919293894 -9.26E-05
12 Broy./Diag. 0.20E+00 20.9 0.00000190 -797.4919505694 -2.12E-05
13 Broy./Diag. 0.20E+00 20.8 0.00000234 -797.4919876829 -3.71E-05
14 Broy./Diag. 0.20E+00 20.9 0.00000186 -797.4920184788 -3.08E-05
15 Broy./Diag. 0.20E+00 21.0 0.00000168 -797.4920127314 5.75E-06
16 Broy./Diag. 0.20E+00 21.0 0.00000063 -797.4919977719 1.50E-05
*** SCF run converged in 16 steps ***
Electronic density on regular grids: -264.0000024043 -0.0000024043
Core density on regular grids: 263.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000024048
Total charge density g-space grids: -0.0000024048
Overlap energy of the core charge distribution: 0.00000005956097
Self energy of the core charge distribution: -1388.48012764634291
Core Hamiltonian energy: 441.66878396519741
Hartree energy: 274.53212459181429
Exchange-correlation energy: -125.17158405081159
Electronic entropic energy: -0.04119468248831
Fermi energy: 0.06430504828838
Total energy: -797.49199777188119
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Au 1 11.081957 -0.081957
2 Au 1 11.081957 -0.081957
3 Au 1 11.081957 -0.081957
4 Au 1 11.081957 -0.081957
5 Au 1 10.938489 0.061511
6 Au 1 10.938489 0.061511
7 Au 1 10.938489 0.061511
8 Au 1 10.938489 0.061511
9 Au 1 10.981596 0.018404
10 Au 1 10.981596 0.018404
11 Au 1 10.981596 0.018404
12 Au 1 10.981596 0.018404
13 Au 1 10.981809 0.018191
14 Au 1 10.981809 0.018191
15 Au 1 10.981809 0.018191
16 Au 1 10.981809 0.018191
17 Au 1 10.934065 0.065935
18 Au 1 10.934065 0.065935
19 Au 1 10.934065 0.065935
20 Au 1 10.934065 0.065935
21 Au 1 11.082084 -0.082084
22 Au 1 11.082084 -0.082084
23 Au 1 11.082084 -0.082084
24 Au 1 11.082084 -0.082084
# Total charge 264.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Au 1 11.000 11.013 -0.013
2 Au 1 11.000 11.013 -0.013
3 Au 1 11.000 11.013 -0.013
4 Au 1 11.000 11.013 -0.013
5 Au 1 11.000 10.989 0.011
6 Au 1 11.000 10.989 0.011
7 Au 1 11.000 10.989 0.011
8 Au 1 11.000 10.989 0.011
9 Au 1 11.000 10.998 0.002
10 Au 1 11.000 10.998 0.002
11 Au 1 11.000 10.998 0.002
12 Au 1 11.000 10.998 0.002
13 Au 1 11.000 10.999 0.001
14 Au 1 11.000 10.999 0.001
15 Au 1 11.000 10.999 0.001
16 Au 1 11.000 10.999 0.001
17 Au 1 11.000 10.988 0.012
18 Au 1 11.000 10.988 0.012
19 Au 1 11.000 10.988 0.012
20 Au 1 11.000 10.988 0.012
21 Au 1 11.000 11.012 -0.012
22 Au 1 11.000 11.012 -0.012
23 Au 1 11.000 11.012 -0.012
24 Au 1 11.000 11.012 -0.012
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -797.492016993142784
-------- Informations at step = 8 ------------
Optimization Method = BFGS
Total Energy = -797.4920169931
Real energy change = -0.0000009517
Predicted change in energy = -0.0000007546
Scaling factor = 0.0000000000
Step size = 0.0040734275
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 344.310
Convergence check :
Max. step size = 0.0040734275
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0010575283
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0000456559
Conv. limit for gradients = 0.0003500000
Conv. in gradients = YES
RMS gradient = 0.0000139270
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 9
--------------------------
Number of electrons: 264
Number of occupied orbitals: 132
Number of molecular orbitals: 232
Number of orbital functions: 600
Number of independent orbital functions: 600
Extrapolation method: previous_p
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 19.8 0.00080774 -797.4921894178 -7.97E+02
2 Broy./Diag. 0.20E+00 20.9 0.00073858 -797.4884692214 3.72E-03
3 Broy./Diag. 0.20E+00 20.8 0.00009048 -797.4902032106 -1.73E-03
4 Broy./Diag. 0.20E+00 21.0 0.00005621 -797.4909274525 -7.24E-04
5 Broy./Diag. 0.20E+00 21.0 0.00003245 -797.4915100927 -5.83E-04
6 Broy./Diag. 0.20E+00 21.0 0.00001427 -797.4917263357 -2.16E-04
7 Broy./Diag. 0.20E+00 21.0 0.00001727 -797.4916704321 5.59E-05
8 Broy./Diag. 0.20E+00 20.9 0.00001457 -797.4916780764 -7.64E-06
9 Broy./Diag. 0.20E+00 21.0 0.00000984 -797.4917988830 -1.21E-04
10 Broy./Diag. 0.20E+00 21.1 0.00000528 -797.4919183681 -1.19E-04
11 Broy./Diag. 0.20E+00 21.0 0.00000207 -797.4919717459 -5.34E-05
12 Broy./Diag. 0.20E+00 20.9 0.00000112 -797.4919760612 -4.32E-06
13 Broy./Diag. 0.20E+00 21.0 0.00000162 -797.4919992784 -2.32E-05
14 Broy./Diag. 0.20E+00 21.1 0.00000106 -797.4920210041 -2.17E-05
15 Broy./Diag. 0.20E+00 21.1 0.00000084 -797.4920178677 3.14E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -263.9999981712 0.0000018288
Core density on regular grids: 263.9999999995 -0.0000000005
Total charge density on r-space grids: 0.0000018283
Total charge density g-space grids: 0.0000018283
Overlap energy of the core charge distribution: 0.00000005961754
Self energy of the core charge distribution: -1388.48012764634291
Core Hamiltonian energy: 441.67001888253395
Hartree energy: 274.53156156210565
Exchange-correlation energy: -125.17227555731753
Electronic entropic energy: -0.04119517021065
Fermi energy: 0.06431306573956
Total energy: -797.49201786767958
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Au 1 11.081984 -0.081984
2 Au 1 11.081984 -0.081984
3 Au 1 11.081984 -0.081984
4 Au 1 11.081984 -0.081984
5 Au 1 10.938451 0.061549
6 Au 1 10.938451 0.061549
7 Au 1 10.938451 0.061549
8 Au 1 10.938451 0.061549
9 Au 1 10.981578 0.018422
10 Au 1 10.981578 0.018422
11 Au 1 10.981578 0.018422
12 Au 1 10.981578 0.018422
13 Au 1 10.981824 0.018176
14 Au 1 10.981824 0.018176
15 Au 1 10.981824 0.018176
16 Au 1 10.981824 0.018176
17 Au 1 10.934078 0.065922
18 Au 1 10.934078 0.065922
19 Au 1 10.934078 0.065922
20 Au 1 10.934078 0.065922
21 Au 1 11.082086 -0.082086
22 Au 1 11.082086 -0.082086
23 Au 1 11.082086 -0.082086
24 Au 1 11.082086 -0.082086
# Total charge 264.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Au 1 11.000 11.013 -0.013
2 Au 1 11.000 11.013 -0.013
3 Au 1 11.000 11.013 -0.013
4 Au 1 11.000 11.013 -0.013
5 Au 1 11.000 10.989 0.011
6 Au 1 11.000 10.989 0.011
7 Au 1 11.000 10.989 0.011
8 Au 1 11.000 10.989 0.011
9 Au 1 11.000 10.998 0.002
10 Au 1 11.000 10.998 0.002
11 Au 1 11.000 10.998 0.002
12 Au 1 11.000 10.998 0.002
13 Au 1 11.000 10.999 0.001
14 Au 1 11.000 10.999 0.001
15 Au 1 11.000 10.999 0.001
16 Au 1 11.000 10.999 0.001
17 Au 1 11.000 10.988 0.012
18 Au 1 11.000 10.988 0.012
19 Au 1 11.000 10.988 0.012
20 Au 1 11.000 10.988 0.012
21 Au 1 11.000 11.012 -0.012
22 Au 1 11.000 11.012 -0.012
23 Au 1 11.000 11.012 -0.012
24 Au 1 11.000 11.012 -0.012
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -797.492017262394484
-------- Informations at step = 9 ------------
Optimization Method = BFGS
Total Energy = -797.4920172624
Real energy change = -0.0000002693
Predicted change in energy = -0.0000001836
Scaling factor = 0.0000000000
Step size = 0.0024276639
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 324.213
Convergence check :
Max. step size = 0.0024276639
Conv. limit for step size = 0.0030000000
Convergence in step size = YES
RMS step size = 0.0006988815
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0000481449
Conv. limit for gradients = 0.0003500000
Conv. in gradients = YES
RMS gradient = 0.0000145735
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
*******************************************************************************
*** GEOMETRY OPTIMIZATION COMPLETED ***
*******************************************************************************
Writing RESTART 1_9 to GOLD_GEO_OPT-1.restart
Reevaluating energy at the minimum
Number of electrons: 264
Number of occupied orbitals: 132
Number of molecular orbitals: 232
Number of orbital functions: 600
Number of independent orbital functions: 600
Extrapolation method: previous_p
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 20.0 0.00000527 -797.4920172624 -7.97E+02
2 Broy./Diag. 0.20E+00 20.8 0.00000471 -797.4920841471 -6.69E-05
3 Broy./Diag. 0.20E+00 20.9 0.00000080 -797.4920532891 3.09E-05
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -263.9999999998 0.0000000002
Core density on regular grids: 263.9999999995 -0.0000000005
Total charge density on r-space grids: -0.0000000002
Total charge density g-space grids: -0.0000000002
Overlap energy of the core charge distribution: 0.00000005961754
Self energy of the core charge distribution: -1388.48012764634291
Core Hamiltonian energy: 441.66997842758542
Hartree energy: 274.53157099284863
Exchange-correlation energy: -125.17227994335234
Electronic entropic energy: -0.04119516598835
Fermi energy: 0.06431748162541
Total energy: -797.49205328909147
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Au 1 11.081986 -0.081986
2 Au 1 11.081986 -0.081986
3 Au 1 11.081986 -0.081986
4 Au 1 11.081986 -0.081986
5 Au 1 10.938448 0.061552
6 Au 1 10.938448 0.061552
7 Au 1 10.938448 0.061552
8 Au 1 10.938448 0.061552
9 Au 1 10.981577 0.018423
10 Au 1 10.981577 0.018423
11 Au 1 10.981577 0.018423
12 Au 1 10.981577 0.018423
13 Au 1 10.981824 0.018176
14 Au 1 10.981824 0.018176
15 Au 1 10.981824 0.018176
16 Au 1 10.981824 0.018176
17 Au 1 10.934077 0.065923
18 Au 1 10.934076 0.065924
19 Au 1 10.934077 0.065923
20 Au 1 10.934076 0.065924
21 Au 1 11.082088 -0.082088
22 Au 1 11.082088 -0.082088
23 Au 1 11.082088 -0.082088
24 Au 1 11.082088 -0.082088
# Total charge 264.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Au 1 11.000 11.013 -0.013
2 Au 1 11.000 11.013 -0.013
3 Au 1 11.000 11.013 -0.013
4 Au 1 11.000 11.013 -0.013
5 Au 1 11.000 10.989 0.011
6 Au 1 11.000 10.989 0.011
7 Au 1 11.000 10.989 0.011
8 Au 1 11.000 10.989 0.011
9 Au 1 11.000 10.998 0.002
10 Au 1 11.000 10.998 0.002
11 Au 1 11.000 10.998 0.002
12 Au 1 11.000 10.998 0.002
13 Au 1 11.000 10.999 0.001
14 Au 1 11.000 10.999 0.001
15 Au 1 11.000 10.999 0.001
16 Au 1 11.000 10.999 0.001
17 Au 1 11.000 10.988 0.012
18 Au 1 11.000 10.988 0.012
19 Au 1 11.000 10.988 0.012
20 Au 1 11.000 10.988 0.012
21 Au 1 11.000 11.012 -0.012
22 Au 1 11.000 11.012 -0.012
23 Au 1 11.000 11.012 -0.012
24 Au 1 11.000 11.012 -0.012
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -797.492053289091473
Writing TRAJECTORY 1_9 to GOLD_GEO_OPT-pos-1.xyz
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 0.000000E+00 0.0% 0.0% 0.0%
flops max/rank 0.000000E+00 0.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 0 0.0% 0.0% 0.0%
number of processed stacks 0 0.0% 0.0% 0.0%
average stack size 0.0 0.0 0.0
marketing flops 0.000000E+00
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 1684
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---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 53560 cutoff [a.u.] 150.00
count for grid 2: 114528 cutoff [a.u.] 50.00
count for grid 3: 80084 cutoff [a.u.] 16.67
count for grid 4: 59624 cutoff [a.u.] 5.56
total gridlevel count : 307796
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- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 7.1, the CP2K developers group (2019).
CP2K is freely available from https://www.cp2k.org/ .
Togo, Atsushi; Tanaka, Isao. arXiv, 1808.01590 (2018).
Spglib : a software library for crystal symmetry search.
https://dx.doi.org/xxx
Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost.
Electronic Structure Calculations on Graphics Processing Units, John
Wiley & Sons, Ltd, 173-190 (2016).
GPU-Accelerated Sparse Matrix-Matrix Multiplication for
Linear Scaling Density Functional Theory.
https://dx.doi.org/10.1002/9781118670712.ch8
Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse
row library.
https://dx.doi.org/10.1016/j.parco.2014.03.012
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WIREs Comput Mol Sci., 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
https://dx.doi.org/10.1002/wcms.1159
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).
Gaussian basis sets for accurate calculations on molecular systems in
gas and condensed phases.
https://dx.doi.org/10.1063/1.2770708
Krack, M.
THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
https://dx.doi.org/10.1007/s00214-005-0655-y
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
QUICKSTEP: Fast and accurate density functional calculations using a
mixed Gaussian and plane waves approach.
https://dx.doi.org/10.1016/j.cpc.2004.12.014
Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
https://dx.doi.org/10.1109/JPROC.2004.840301
Hartwigsen, C; Goedecker, S; Hutter, J.
PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
https://dx.doi.org/10.1103/PhysRevB.58.3641
Lippert, G; Hutter, J; Parrinello, M.
MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
https://dx.doi.org/10.1080/002689797170220
Perdew, JP; Burke, K; Ernzerhof, M.
PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996).
Generalized gradient approximation made simple.
https://dx.doi.org/10.1103/PhysRevLett.77.3865
Goedecker, S; Teter, M; Hutter, J.
PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
https://dx.doi.org/10.1103/PhysRevB.54.1703
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.018 0.018 5256.888 5256.888
cp_geo_opt 1 2.0 0.000 0.000 5256.262 5256.262
geoopt_bfgs 1 3.0 0.009 0.009 5256.262 5256.262
cp_eval_at 11 4.0 0.001 0.001 5256.163 5256.163
qs_energies 11 5.9 0.002 0.002 5223.109 5223.109
qs_forces 10 5.0 0.001 0.001 5189.887 5189.887
scf_env_do_scf 11 6.9 0.001 0.001 5161.627 5161.627
scf_env_do_scf_inner_loop 245 8.0 0.111 0.111 5161.626 5161.626
qs_scf_new_mos_kp 245 9.0 0.002 0.002 4655.150 4655.150
do_general_diag_kp 245 10.0 0.137 0.137 4655.148 4655.148
cp_cfm_geeig 3185 11.0 0.058 0.058 3721.830 3721.830
cp_cfm_heevd 3185 12.0 1926.717 1926.717 1926.717 1926.717
cp_cfm_triangular_multiply 9555 12.0 1459.099 1459.099 1459.099 1459.099
kpoint_density_matrices 255 10.9 0.495 0.495 625.497 625.497
cp_gemm 13270 11.9 0.028 0.028 624.145 624.145
cp_gemm_fm_gemm 13270 12.9 0.021 0.021 624.116 624.116
cp_fm_gemm 13270 13.9 624.095 624.095 624.095 624.095
rebuild_ks_matrix 255 9.9 0.001 0.001 244.733 244.733
qs_ks_build_kohn_sham_matrix 255 10.9 0.041 0.041 244.732 244.732
qs_ks_update_qs_env 245 9.0 0.002 0.002 239.155 239.155
qs_rho_update_rho 256 9.0 0.002 0.002 227.294 227.294
calculate_rho_elec 256 10.0 220.283 220.283 227.292 227.292
sum_up_and_integrate 255 11.9 0.523 0.523 194.714 194.714
integrate_v_rspace 255 12.9 184.676 184.676 194.190 194.190
cp_cfm_cholesky_decompose 3185 12.0 167.495 167.495 167.495 167.495
cp_cfm_triangular_invert 3185 12.0 167.257 167.257 167.257 167.257
copy_dbcsr_to_fm 13478 10.9 0.168 0.168 151.654 151.654
dbcsr_complete_redistribute 20108 12.2 85.108 85.108 111.125 111.125
-------------------------------------------------------------------------------
The number of warnings for this run is : 1
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2021-02-08 10:30:54.137
***** ** *** *** ** PROGRAM RAN ON cnode0006
** **** ****** PROGRAM RAN BY lcarroll
***** ** ** ** ** PROGRAM PROCESS ID 164022
**** ** ******* ** PROGRAM STOPPED IN /mnt/lustre/users/lcarroll/Au_CP2K/Au
-DZVP/Geo/ADD_DIP/redo
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