[CP2K-user] [CP2K:20784] Re: SCF Convergence Issues with OT and Diagonalization for CZTS System (Vacuum, Sulfur Layer, and Hydrogen Passivation
L Heidarizadeh
lheidari125 at gmail.com
Fri Oct 18 14:55:31 UTC 2024
Hi Marcella,
Thanks so much again for the feedback . (I believe hit the reply wrongly
when I respond to this message ,sorry for that). I obtained a *band gap of
about 1 eV*, whereas the *theoretical and experimental values* are around *1.5
eV*. My current system is a *2 × 2 × 1 supercell* with *64 atoms*. Do you
think *increasing the size of the supercell* would help improve the
accuracy, and I should try a larger system? And yes, i didn't calculate the
forces. Thank you again.
Best regards,
Layla
On Thursday, October 17, 2024 at 12:46:15 PM UTC-4 Marcella Iannuzzi wrote:
> Hi Layla
>
> It should not be too difficult to verify whether your bulk calculations
> are accurate enough.
> You can compare some properties with the literature, for instance band gap
> and density of states.
> The k-point sampling can also be replaced by adding more replicas of the
> unit cell.
> If the 2x2x1 is not sufficient in bulk calculations, it is also not
> sufficient for slab models, and this for sure would affect the forces.
> But if I correctly understood, you did not manage to calculate forces yet.
> A geometry optimisation before running MD is for sure meaningful in this
> case,
> but this would not solve the convergence problem, I fear, since the SCF is
> exactly the same.
> So the problem is still the single point calculation for the set of
> coordinates of your model.
> Maybe you can share the output of the SCF, such that we get an idea of how
> bad the problem is.
>
> Regards
> Marcella
>
>
>
> On Thursday, October 17, 2024 at 6:30:15 PM UTC+2 lheid... at gmail.com
> wrote:
>
>> Hi Marcella,
>> Thank you for your feedback and suggestions. I wanted to update you on
>> what I’ve tried so far and ask for some additional guidance.
>> Since I didn’t include a &KPOINTS block, CP2K defaulted to Γ-point-only
>> sampling. For my 2x2x1 periodic system, I realize this might not be
>> sufficient, especially for accurate TDDFT calculations. should I add a 2 ×
>> 2 × 1 k-point grid to sample the Brillouin zone more effectively?
>>
>> For MD simulations, I’ve been using Γ-point-only sampling since the focus
>> is on atomic forces. Would you recommend defining a small k-point grid
>> (e.g., 2 × 2 × 1) for MD runs as well, or is Γ-point-only sufficient in
>> this case?
>>
>> I increased the energy cutoff to 500 Ry but still faced convergence
>> issues with the surface model. I also adjusted the mixing parameter ALPHA
>> down to 0.005, but the issue persisted.
>> I also applied DFT+U However, I’m still encountering issues with the
>> surface convergence.
>>
>> I tried adding a sulfur layer and hydrogen passivation to address
>> dangling bonds, but the SCF still failed to converge. You mentioned surface
>> reconstruction—would you suggest running a geometry optimization on the
>> surface before attempting SCF calculations? Also, are there any specific
>> techniques or guidelines for identifying and capping dangling bonds
>> effectively to stabilize the surface?
>>
>> I really appreciate your insights so far. If you have any further
>> recommendations, I would be grateful.
>>
>> Best regards,
>> Layla
>>
>> On Thursday, October 17, 2024 at 4:17:58 AM UTC-4 Marcella Iannuzzi wrote:
>>
>>> Hi ...
>>>
>>> It is good that the bulk system converges. Do you also obtain the
>>> correct electronic structure? The energy cutoff seems very low.
>>> Are you using k-points for the bulk? Is the PBE functional good enough
>>> for this type of systems? 12 grids are too many, just use 4 or 5
>>>
>>> I suppose that depending on how you cleave the bulk, there might be
>>> dangling bonds that should be saturated.
>>> Maybe the surface needs to go through a reconstruction (just guessing),
>>> in this case it might help to adjust the coordinates to avoid too many
>>> dangling bonds.
>>>
>>> Diagonalization is recommended if the energy gap is very small, which
>>> can be the case if you have unrelaxed dangling bonds at the surface.
>>> In this case, a smaller mixing ALPHA parameter might help, like 0.005.
>>>
>>> Regards
>>> Marcella
>>>
>>>
>>>
>>>
>>>
>>>
>>> On Wednesday, October 16, 2024 at 11:57:41 PM UTC+2 lheid... at gmail.com
>>> wrote:
>>>
>>>> Hi,
>>>> Thank you for the suggestion! I’ve already tested the *bulk CZTS
>>>> system* with the same *basis sets, pseudopotentials, and
>>>> exchange-correlation functional*, and it *converged successfully*.
>>>> However, the *convergence problem arises only after introducing the 20
>>>> Å vacuum layer* and *surface modifications*. I've Adjusted *MAX_SCF*
>>>> values (up to 500 iterations) and tried various *mixing parameters*,
>>>> including Broyden mixing, but no improvement. I have attached my input file
>>>> for more clarification (before switching to OT).
>>>> Thank you again for your help and suggestions!
>>>> Best regards,
>>>> Layla
>>>>
>>>> On Wednesday, October 16, 2024 at 2:15:52 PM UTC-4 Marcella Iannuzzi
>>>> wrote:
>>>>
>>>>>
>>>>> Hi ..
>>>>>
>>>>> Maybe it simply needs to run for more iterations to converge.
>>>>> With the information you provide it is hard to guess.
>>>>> Is the electronic structure calculation of the bulk working fine?
>>>>> Can you reproduce with your settings (BS, PP, XC etc) the known bulk
>>>>> properties?
>>>>>
>>>>> Regards
>>>>> Marcella
>>>>>
>>>>>
>>>>>
>>>>> On Wednesday, October 16, 2024 at 7:40:32 PM UTC+2 lheid... at gmail.com
>>>>> wrote:
>>>>>
>>>>>> Hello CP2K community,
>>>>>>
>>>>>> I am running molecular dynamics (MD) simulations on a *Cu2ZnSnS4
>>>>>> (CZTS)* system using *DFT* in CP2K. Below is a detailed description
>>>>>> of my system and the modifications I applied, followed by the SCF
>>>>>> convergence issue I am facing.
>>>>>>
>>>>>> Cu2ZnSnS4 (CZTS) system modeled in a periodic box.
>>>>>> Unit cell dimensions: 10.8 × 10.8 × 10.8 Å.
>>>>>> The goal is to study surface interactions and electronic properties
>>>>>> with a vacuum layer.
>>>>>>
>>>>>> A 20 Å vacuum layer was added in the Z direction to simulate surface
>>>>>> effects: 10.8 × 10.8 × 30.8 Å
>>>>>>
>>>>>> A layer of sulfur (S) atoms was added to the surface to stabilize the
>>>>>> system and account for surface states.
>>>>>>
>>>>>> I attempted hydrogen passivation by capping the dangling bonds with H
>>>>>> atoms to further stabilize the surface.
>>>>>> I tried running the SCF loop with and without hydrogen passivation,
>>>>>> but both cases failed to converge.
>>>>>>
>>>>>> SCF Settings and Methods Tried:
>>>>>> *Orbital Transformation (OT):*
>>>>>> MINIMIZER: DIIS
>>>>>> PRECONDITIONER: FULL_SINGLE_INVERSE
>>>>>> ENERGY_GAP: 0.001
>>>>>> N_HISTORY_VEC: 7
>>>>>> *Diagonalization:*
>>>>>> I disabled the OT section and enabled diagonalization as a fallback
>>>>>> method, but the SCF still did not converge. ( I tried different parameters
>>>>>> setting)
>>>>>> SCF Parameters:
>>>>>> SCF_GUESS: ATOMIC
>>>>>> EPS_SCF: 1.0E-6
>>>>>> MAX_SCF: 100
>>>>>>
>>>>>> *The SCF loop exits after a few minutes, failing to converge under
>>>>>> both OT and diagonalization methods.*
>>>>>> Are there specific SCF settings or preconditioners that can improve
>>>>>> convergence for systems with large vacuum gaps?
>>>>>> Are there alternative strategies for handling surfaces and vacuum
>>>>>> layers that could make the system more stable for electronic structure
>>>>>> calculations?
>>>>>> Has anyone successfully applied hydrogen passivation to stabilize
>>>>>> surfaces and improve SCF convergence in CP2K?
>>>>>>
>>>>>> Any suggestions or advice would be greatly appreciated!
>>>>>>
>>>>>> Thank you for your help and support.
>>>>>>
>>>>>>
>>>>>>
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*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF run NOT converged. To continue the calculation regardless, *
* | please set the keyword IGNORE_CONVERGENCE_FAILURE. *
* O/| *
* /| | *
* / \ qs_scf.F:605 *
*******************************************************************************
===== Routine Calling Stack =====
6 scf_env_do_scf
5 qs_energies
4 qs_forces
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name cu2snzns4.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name CZTS-MD
GLOBAL| Run type MD
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| DGEMM library BLAS
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 25
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6448Y
GLOBAL| CPUID 1003
GLOBAL| Compiled for CPUID 0
*** HINT in environment.F:920 :: The compiler target flags (generic) used ***
*** to build this binary cannot exploit all extensions of this CPU model ***
*** (x86_avx512). Consider compiler target flags as part of FCFLAGS and ***
*** CFLAGS (ARCH file). ***
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 527848940 527848940 527848940 527848940
MEMORY| MemFree 468809240 468809240 468809240 468809240
MEMORY| Buffers 619512 619512 619512 619512
MEMORY| Cached 53173808 53173808 53173808 53173808
MEMORY| Slab 1083400 1083400 1083400 1083400
MEMORY| SReclaimable 591012 591012 591012 591012
MEMORY| MemLikelyFree 523193572 523193572 523193572 523193572
*** 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]: 3644.019835
CELL_TOP| Vector a [angstrom 10.868 0.000 0.000 |a| = 10.868400
CELL_TOP| Vector b [angstrom 0.000 10.868 0.000 |b| = 10.868400
CELL_TOP| Vector c [angstrom 0.000 0.000 30.850 |c| = 30.849600
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
CELL_TOP| Periodicity XYZ
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 3644.019835
CELL| Vector a [angstrom]: 10.868 0.000 0.000 |a| = 10.868400
CELL| Vector b [angstrom]: 0.000 10.868 0.000 |b| = 10.868400
CELL| Vector c [angstrom]: 0.000 0.000 30.850 |c| = 30.849600
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL| Periodicity XYZ
CELL_REF| Volume [angstrom^3]: 3644.019835
CELL_REF| Vector a [angstrom 10.868 0.000 0.000 |a| = 10.868400
CELL_REF| Vector b [angstrom 0.000 10.868 0.000 |b| = 10.868400
CELL_REF| Vector c [angstrom 0.000 0.000 30.850 |c| = 30.849600
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
CELL_REF| Periodicity XYZ
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2024) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS
DFT| Multiplicity 1
DFT| Number of spin states 2
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| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996) {spin polarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| Zero Damping
vdW POTENTIAL| Cutoff Radius [Bohr]: 30.24
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| sr6 Scaling Factor: 1.2170
vdW POTENTIAL| s8 Scaling Factor: 0.7220
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 12
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| 5) grid level 1.9
QS| 6) grid level 0.6
QS| 7) grid level 0.2
QS| 8) grid level 0.1
QS| 9) grid level 0.0
QS| 10) grid level 0.0
QS| 11) grid level 0.0
QS| 12) grid level 0.0
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 25.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-07
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-16
QS| eps_rho_gspace: 1.0E-14
QS| eps_rho_rspace: 1.0E-14
QS| eps_gvg_rspace: 1.0E-07
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-09
ATOMIC KIND INFORMATION
1. Atomic kind: Cu Number of atoms: 16
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 7
Number of primitive Cartesian functions: 6
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 5.804051 0.045596
2.947778 -0.139279
1.271621 0.214572
0.517174 0.085605
0.198007 -0.138200
0.061684 -0.053295
1 2 3s 5.804051 0.130403
2.947778 -0.161341
1.271621 -0.101039
0.517174 -0.345250
0.198007 0.499925
0.061684 -0.162382
1 3 3px 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 3 3py 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 3 3pz 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 4 4px 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 4 4py 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 4 4pz 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 5 4dx2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 5 4dxy 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dxz 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dy2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 5 4dyz 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dz2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 6 5dx2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 6 5dxy 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dxz 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dy2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 6 5dyz 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dz2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 7 5fx3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
1 7 5fx2y 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fx2z 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fxy2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fxyz 5.804051 -4.583137
2.947778 3.330483
1.271621 -2.611108
0.517174 -0.604431
0.198007 -0.070608
0.061684 0.006861
1 7 5fxz2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fy3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
1 7 5fy2z 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fyz2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fz3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
Atomic covalent radius [Angstrom]: 1.170
Atomic van der Waals radius [Angstrom]: 1.400
GTH Potential information for GTH-PBE-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: 1.779993
Electronic configuration (s p d ...): 1 0 10
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.530000
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.431355 9.693805 -6.470165 1.935952
-6.470165 11.501774 -4.998607
1.935952 -4.998607 3.967521
1 0.561392 2.545473 -0.784636
-0.784636 0.928394
2 0.264555 -12.828614
2. Atomic kind: Zn Number of atoms: 8
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 7
Number of primitive Cartesian functions: 6
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 6.400813 0.070678
3.167793 -0.182901
1.341704 0.275787
0.545418 0.070077
0.222222 -0.163015
0.079830 -0.058340
1 2 3s 6.400813 0.159300
3.167793 -0.240359
1.341704 -0.028572
0.545418 -0.590243
0.222222 0.705234
0.079830 -0.232595
1 3 3px 6.400813 0.044197
3.167793 -0.065115
1.341704 0.233173
0.545418 -0.041743
0.222222 -0.119659
0.079830 -0.031199
1 3 3py 6.400813 0.044197
3.167793 -0.065115
1.341704 0.233173
0.545418 -0.041743
0.222222 -0.119659
0.079830 -0.031199
1 3 3pz 6.400813 0.044197
3.167793 -0.065115
1.341704 0.233173
0.545418 -0.041743
0.222222 -0.119659
0.079830 -0.031199
1 4 4px 6.400813 0.240176
3.167793 -0.408028
1.341704 -0.147214
0.545418 -0.102288
0.222222 0.357755
0.079830 -0.080257
1 4 4py 6.400813 0.240176
3.167793 -0.408028
1.341704 -0.147214
0.545418 -0.102288
0.222222 0.357755
0.079830 -0.080257
1 4 4pz 6.400813 0.240176
3.167793 -0.408028
1.341704 -0.147214
0.545418 -0.102288
0.222222 0.357755
0.079830 -0.080257
1 5 4dx2 6.400813 12.052935
3.167793 4.421864
1.341704 0.893324
0.545418 0.127232
0.222222 0.011466
0.079830 0.000178
1 5 4dxy 6.400813 20.876296
3.167793 7.658893
1.341704 1.547283
0.545418 0.220373
0.222222 0.019859
0.079830 0.000308
1 5 4dxz 6.400813 20.876296
3.167793 7.658893
1.341704 1.547283
0.545418 0.220373
0.222222 0.019859
0.079830 0.000308
1 5 4dy2 6.400813 12.052935
3.167793 4.421864
1.341704 0.893324
0.545418 0.127232
0.222222 0.011466
0.079830 0.000178
1 5 4dyz 6.400813 20.876296
3.167793 7.658893
1.341704 1.547283
0.545418 0.220373
0.222222 0.019859
0.079830 0.000308
1 5 4dz2 6.400813 12.052935
3.167793 4.421864
1.341704 0.893324
0.545418 0.127232
0.222222 0.011466
0.079830 0.000178
1 6 5dx2 6.400813 -3.077244
3.167793 -1.397438
1.341704 -0.501565
0.545418 0.120936
0.222222 0.032489
0.079830 0.013923
1 6 5dxy 6.400813 -5.329943
3.167793 -2.420434
1.341704 -0.868735
0.545418 0.209468
0.222222 0.056272
0.079830 0.024116
1 6 5dxz 6.400813 -5.329943
3.167793 -2.420434
1.341704 -0.868735
0.545418 0.209468
0.222222 0.056272
0.079830 0.024116
1 6 5dy2 6.400813 -3.077244
3.167793 -1.397438
1.341704 -0.501565
0.545418 0.120936
0.222222 0.032489
0.079830 0.013923
1 6 5dyz 6.400813 -5.329943
3.167793 -2.420434
1.341704 -0.868735
0.545418 0.209468
0.222222 0.056272
0.079830 0.024116
1 6 5dz2 6.400813 -3.077244
3.167793 -1.397438
1.341704 -0.501565
0.545418 0.120936
0.222222 0.032489
0.079830 0.013923
1 7 5fx3 6.400813 -0.041001
3.167793 0.016340
1.341704 0.068339
0.545418 0.147998
0.222222 0.008656
0.079830 0.003475
1 7 5fx2y 6.400813 -0.091680
3.167793 0.036538
1.341704 0.152810
0.545418 0.330933
0.222222 0.019354
0.079830 0.007771
1 7 5fx2z 6.400813 -0.091680
3.167793 0.036538
1.341704 0.152810
0.545418 0.330933
0.222222 0.019354
0.079830 0.007771
1 7 5fxy2 6.400813 -0.091680
3.167793 0.036538
1.341704 0.152810
0.545418 0.330933
0.222222 0.019354
0.079830 0.007771
1 7 5fxyz 6.400813 -0.158795
3.167793 0.063286
1.341704 0.264674
0.545418 0.573193
0.222222 0.033523
0.079830 0.013460
1 7 5fxz2 6.400813 -0.091680
3.167793 0.036538
1.341704 0.152810
0.545418 0.330933
0.222222 0.019354
0.079830 0.007771
1 7 5fy3 6.400813 -0.041001
3.167793 0.016340
1.341704 0.068339
0.545418 0.147998
0.222222 0.008656
0.079830 0.003475
1 7 5fy2z 6.400813 -0.091680
3.167793 0.036538
1.341704 0.152810
0.545418 0.330933
0.222222 0.019354
0.079830 0.007771
1 7 5fyz2 6.400813 -0.091680
3.167793 0.036538
1.341704 0.152810
0.545418 0.330933
0.222222 0.019354
0.079830 0.007771
1 7 5fz3 6.400813 -0.041001
3.167793 0.016340
1.341704 0.068339
0.545418 0.147998
0.222222 0.008656
0.079830 0.003475
Atomic covalent radius [Angstrom]: 1.250
Atomic van der Waals radius [Angstrom]: 1.390
GTH Potential information for GTH-PBE-q12
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: 1.922338
Electronic configuration (s p d ...): 2 0 10
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.510000
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.400316 11.530041 -8.791898 3.145086
-8.791898 16.465775 -8.120578
3.145086 -8.120578 6.445509
1 0.543182 2.597195 -0.594263
-0.594263 0.703141
2 0.250959 -14.466958
3. Atomic kind: Sn Number of atoms: 8
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 0.666670 0.520777
0.486831 -0.306181
0.172776 -0.164135
0.065536 -0.028602
0.063644 0.007393
1 2 3s 0.666670 0.493242
0.486831 -0.377610
0.172776 -0.069723
0.065536 -0.189696
0.063644 0.305206
1 3 3px 0.666670 0.519082
0.486831 -0.396920
0.172776 -0.090433
0.065536 -0.029966
0.063644 0.012991
1 3 3py 0.666670 0.519082
0.486831 -0.396920
0.172776 -0.090433
0.065536 -0.029966
0.063644 0.012991
1 3 3pz 0.666670 0.519082
0.486831 -0.396920
0.172776 -0.090433
0.065536 -0.029966
0.063644 0.012991
1 4 4px 0.666670 0.740628
0.486831 -0.723623
0.172776 0.069715
0.065536 -0.140798
0.063644 0.174598
1 4 4py 0.666670 0.740628
0.486831 -0.723623
0.172776 0.069715
0.065536 -0.140798
0.063644 0.174598
1 4 4pz 0.666670 0.740628
0.486831 -0.723623
0.172776 0.069715
0.065536 -0.140798
0.063644 0.174598
1 5 4dx2 0.666670 0.239194
0.486831 -0.202509
0.172776 -0.028531
0.065536 -0.014897
0.063644 0.006227
1 5 4dxy 0.666670 0.414297
0.486831 -0.350755
0.172776 -0.049417
0.065536 -0.025803
0.063644 0.010786
1 5 4dxz 0.666670 0.414297
0.486831 -0.350755
0.172776 -0.049417
0.065536 -0.025803
0.063644 0.010786
1 5 4dy2 0.666670 0.239194
0.486831 -0.202509
0.172776 -0.028531
0.065536 -0.014897
0.063644 0.006227
1 5 4dyz 0.666670 0.414297
0.486831 -0.350755
0.172776 -0.049417
0.065536 -0.025803
0.063644 0.010786
1 5 4dz2 0.666670 0.239194
0.486831 -0.202509
0.172776 -0.028531
0.065536 -0.014897
0.063644 0.006227
Atomic covalent radius [Angstrom]: 1.410
Atomic van der Waals radius [Angstrom]: 2.170
GTH Potential information for GTH-PBE-q4
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: 1.366027
Electronic configuration (s p d ...): 2 2
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.605000 6.266782
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.566437 1.571181 1.470041 -1.178577
1.470041 -3.814770 3.043072
-1.178577 3.043072 -2.415363
1 0.641850 0.526898 0.403258
0.403258 -0.477141
2 0.990873 0.198766
4. Atomic kind: S Number of atoms: 40
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 4
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 2.215855 0.308496
1.131471 0.138505
0.410168 -0.373736
0.140587 -0.040370
1 2 3s 2.215855 -0.329528
1.131471 -0.517509
0.410168 0.787368
0.140587 -0.322786
1 3 3px 2.215855 0.420434
1.131471 -0.319283
0.410168 -0.335323
0.140587 -0.030976
1 3 3py 2.215855 0.420434
1.131471 -0.319283
0.410168 -0.335323
0.140587 -0.030976
1 3 3pz 2.215855 0.420434
1.131471 -0.319283
0.410168 -0.335323
0.140587 -0.030976
1 4 4px 2.215855 0.241296
1.131471 -0.170582
0.410168 -0.186977
0.140587 0.153509
1 4 4py 2.215855 0.241296
1.131471 -0.170582
0.410168 -0.186977
0.140587 0.153509
1 4 4pz 2.215855 0.241296
1.131471 -0.170582
0.410168 -0.186977
0.140587 0.153509
1 5 4dx2 2.215855 0.573559
1.131471 0.544926
0.410168 0.228284
0.140587 0.008811
1 5 4dxy 2.215855 0.993434
1.131471 0.943840
0.410168 0.395400
0.140587 0.015260
1 5 4dxz 2.215855 0.993434
1.131471 0.943840
0.410168 0.395400
0.140587 0.015260
1 5 4dy2 2.215855 0.573559
1.131471 0.544926
0.410168 0.228284
0.140587 0.008811
1 5 4dyz 2.215855 0.993434
1.131471 0.943840
0.410168 0.395400
0.140587 0.015260
1 5 4dz2 2.215855 0.573559
1.131471 0.544926
0.410168 0.228284
0.140587 0.008811
Atomic covalent radius [Angstrom]: 1.020
Atomic van der Waals radius [Angstrom]: 1.800
GTH Potential information for GTH-PBE-q6
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: 2.834467
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.420000 -5.986260
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.364820 13.143544 -4.241830
-4.241830 5.476180
1 0.409480 3.700891
5. Atomic kind: H Number of atoms: 16
Orbital Basis Set DZVP-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 3
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 5
Number of spherical basis functions: 5
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 11.478000 0.129129
3.700759 0.177012
1.446884 0.141285
0.716815 0.245670
0.247919 0.094768
0.066918 0.004062
0.021708 -0.000053
1 2 3s 11.478000 -0.079256
3.700759 -0.152992
1.446884 0.015066
0.716815 -0.331234
0.247919 0.210690
0.066918 0.058630
0.021708 -0.003429
1 3 3px 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 3 3py 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 3 3pz 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
Atomic covalent radius [Angstrom]: 0.320
Atomic van der Waals radius [Angstrom]: 1.090
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: 12.500000
Electronic configuration (s p d ...): 1
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200000 -4.178900 0.724463
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 5
- Atoms: 88
- Shell sets: 88
- Shells: 456
- Primitive Cartesian functions: 456
- Cartesian basis functions: 1472
- Spherical basis functions: 1304
Maximum angular momentum of- Orbital basis functions: 3
- Local part of the GTH pseudopotential: 2
- 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 Cu 29 3.589669 3.427118 4.343183 11.0000 63.5460
2 1 Cu 29 6.306773 6.144206 9.767977 11.0000 63.5460
3 1 Cu 29 3.589669 8.861310 4.343183 11.0000 63.5460
4 1 Cu 29 9.023878 3.427118 4.343183 11.0000 63.5460
5 1 Cu 29 6.306773 11.578415 9.767977 11.0000 63.5460
6 1 Cu 29 11.740983 6.144206 9.767977 11.0000 63.5460
7 1 Cu 29 9.023878 8.861310 4.343183 11.0000 63.5460
8 1 Cu 29 11.740983 11.578415 9.767977 11.0000 63.5460
9 1 Cu 29 3.589669 6.144206 7.055588 11.0000 63.5460
10 1 Cu 29 3.589669 11.578415 7.055588 11.0000 63.5460
11 1 Cu 29 6.306773 3.427118 12.480382 11.0000 63.5460
12 1 Cu 29 11.740983 3.427118 12.480382 11.0000 63.5460
13 1 Cu 29 6.306773 8.861310 12.480382 11.0000 63.5460
14 1 Cu 29 9.023878 6.144206 7.055588 11.0000 63.5460
15 1 Cu 29 9.023878 11.578415 7.055588 11.0000 63.5460
16 1 Cu 29 11.740983 8.861310 12.480382 11.0000 63.5460
17 2 Zn 30 3.589669 6.144206 12.480382 12.0000 65.3800
18 2 Zn 30 3.589669 11.578415 12.480382 12.0000 65.3800
19 2 Zn 30 6.306773 3.427118 7.055588 12.0000 65.3800
20 2 Zn 30 11.740983 3.427118 7.055588 12.0000 65.3800
21 2 Zn 30 6.306773 8.861310 7.055588 12.0000 65.3800
22 2 Zn 30 9.023878 6.144206 12.480382 12.0000 65.3800
23 2 Zn 30 9.023878 11.578415 12.480382 12.0000 65.3800
24 2 Zn 30 11.740983 8.861310 7.055588 12.0000 65.3800
25 3 Sn 50 3.589669 3.427118 9.767977 4.0000 118.7100
26 3 Sn 50 6.306773 6.144206 4.343183 4.0000 118.7100
27 3 Sn 50 3.589669 8.861310 9.767977 4.0000 118.7100
28 3 Sn 50 9.023878 3.427118 9.767977 4.0000 118.7100
29 3 Sn 50 6.306773 11.578415 4.343183 4.0000 118.7100
30 3 Sn 50 11.740983 6.144206 4.343183 4.0000 118.7100
31 3 Sn 50 9.023878 8.861310 9.767977 4.0000 118.7100
32 3 Sn 50 11.740983 11.578415 4.343183 4.0000 118.7100
33 4 S 16 7.699018 4.749786 5.734224 6.0000 32.0650
34 4 S 16 10.348738 12.972835 5.734224 6.0000 32.0650
35 4 S 16 4.912354 10.186171 13.801746 6.0000 32.0650
36 4 S 16 13.135403 7.536450 13.801746 6.0000 32.0650
37 4 S 16 10.416107 7.466891 11.159018 6.0000 32.0650
38 4 S 16 13.065843 4.821537 11.159018 6.0000 32.0650
39 4 S 16 7.629459 12.903275 8.376952 6.0000 32.0650
40 4 S 16 4.984105 10.253555 8.376952 6.0000 32.0650
41 4 S 16 7.699018 10.183995 5.734224 6.0000 32.0650
42 4 S 16 10.348738 7.538625 5.734224 6.0000 32.0650
43 4 S 16 10.346547 10.186171 13.801746 6.0000 32.0650
44 4 S 16 7.701193 7.536450 13.801746 6.0000 32.0650
45 4 S 16 10.416107 12.901084 11.159018 6.0000 32.0650
46 4 S 16 13.065843 10.255730 11.159018 6.0000 32.0650
47 4 S 16 13.063651 12.903275 8.376952 6.0000 32.0650
48 4 S 16 10.418298 10.253555 8.376952 6.0000 32.0650
49 4 S 16 13.133211 4.749786 5.734224 6.0000 32.0650
50 4 S 16 4.914528 12.972835 5.734224 6.0000 32.0650
51 4 S 16 4.912354 4.751977 13.801746 6.0000 32.0650
52 4 S 16 13.135403 12.970643 13.801746 6.0000 32.0650
53 4 S 16 4.981914 7.466891 11.159018 6.0000 32.0650
54 4 S 16 7.631633 4.821537 11.159018 6.0000 32.0650
55 4 S 16 7.629459 7.469066 8.376952 6.0000 32.0650
56 4 S 16 4.984105 4.819346 8.376952 6.0000 32.0650
57 4 S 16 13.133211 10.183995 5.734224 6.0000 32.0650
58 4 S 16 4.914528 7.538625 5.734224 6.0000 32.0650
59 4 S 16 10.346547 4.751977 13.801746 6.0000 32.0650
60 4 S 16 7.701193 12.970643 13.801746 6.0000 32.0650
61 4 S 16 4.981914 12.901084 11.159018 6.0000 32.0650
62 4 S 16 7.631633 10.255730 11.159018 6.0000 32.0650
63 4 S 16 13.063651 7.469066 8.376952 6.0000 32.0650
64 4 S 16 10.418298 4.819346 8.376952 6.0000 32.0650
65 4 S 16 7.629459 12.903275 2.952159 6.0000 32.0650
66 4 S 16 4.984105 10.253555 2.952159 6.0000 32.0650
67 4 S 16 13.063651 12.903275 2.952159 6.0000 32.0650
68 4 S 16 10.418298 10.253555 2.952159 6.0000 32.0650
69 4 S 16 7.629459 7.469066 2.952159 6.0000 32.0650
70 4 S 16 4.984105 4.819346 2.952159 6.0000 32.0650
71 4 S 16 13.063651 7.469066 2.952159 6.0000 32.0650
72 4 S 16 10.418298 4.819346 2.952159 6.0000 32.0650
73 5 H 1 4.264124 4.408126 14.910167 1.0000 1.0079
74 5 H 1 9.730629 4.504982 14.971263 1.0000 1.0079
75 5 H 1 7.162077 7.449815 15.014899 1.0000 1.0079
76 5 H 1 4.387321 10.149292 15.052564 1.0000 1.0079
77 5 H 1 12.543135 7.318607 14.954722 1.0000 1.0079
78 5 H 1 9.785572 10.058525 15.009346 1.0000 1.0079
79 5 H 1 7.160221 12.904931 15.050389 1.0000 1.0079
80 5 H 1 12.596938 12.884794 15.014447 1.0000 1.0079
81 5 H 1 12.788090 13.255103 1.697862 1.0000 1.0079
82 5 H 1 7.400041 13.297953 1.704552 1.0000 1.0079
83 5 H 1 4.761444 10.669190 1.675585 1.0000 1.0079
84 5 H 1 4.769789 5.227655 1.706793 1.0000 1.0079
85 5 H 1 7.339931 7.736583 1.672507 1.0000 1.0079
86 5 H 1 10.135777 5.087465 1.692109 1.0000 1.0079
87 5 H 1 10.046901 10.366985 1.686422 1.0000 1.0079
88 5 H 1 12.664960 7.525980 1.699568 1.0000 1.0079
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 100
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.]: 0.000000
added MOs 100 100
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 25 processors
PW_GRID| Real space group dimensions 25 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 150.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -162 161 Points: 324
PW_GRID| Volume element (a.u.^3) 0.5271E-02 Volume (a.u.^3) 24591.0651
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 186624.0 186720 186600
PW_GRID| G-Rays 1555.2 1556 1555
PW_GRID| Real Space Points 186624.0 194400 155520
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 25 processors
PW_GRID| Real space group dimensions 25 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 50.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -96 95 Points: 192
PW_GRID| Volume element (a.u.^3) 0.2471E-01 Volume (a.u.^3) 24591.0651
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 39813.1 41904 38952
PW_GRID| G-Rays 553.0 582 541
PW_GRID| Real Space Points 39813.1 41472 27648
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 25 processors
PW_GRID| Real space group dimensions 25 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 16.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -54 53 Points: 108
PW_GRID| Volume element (a.u.^3) 0.1423 Volume (a.u.^3) 24591.0651
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 6912.0 7120 6680
PW_GRID| G-Rays 172.8 178 167
PW_GRID| Real Space Points 6912.0 8640 4320
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 25 processors
PW_GRID| Real space group dimensions 5 5
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 5.6
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 -32 31 Points: 64
PW_GRID| Volume element (a.u.^3) 0.6671 Volume (a.u.^3) 24591.0651
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1474.6 1632 1368
PW_GRID| G-Rays 61.4 68 57
PW_GRID| Real Space Points 1474.6 1600 1024
PW_GRID| Information for grid number 5
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 25 processors
PW_GRID| Real space group dimensions 5 5
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 1.9
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -7 7 Points: 15
PW_GRID| Bounds 2 -7 7 Points: 15
PW_GRID| Bounds 3 -18 17 Points: 36
PW_GRID| Volume element (a.u.^3) 3.036 Volume (a.u.^3) 24591.0651
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 324.0 375 285
PW_GRID| G-Rays 21.6 25 19
PW_GRID| Real Space Points 324.0 324 324
PW_GRID| Information for grid number 6
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 25 processors
PW_GRID| Real space group dimensions 5 5
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.6
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -4 3 Points: 8
PW_GRID| Bounds 2 -4 3 Points: 8
PW_GRID| Bounds 3 -12 11 Points: 24
PW_GRID| Volume element (a.u.^3) 16.01 Volume (a.u.^3) 24591.0651
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 61.4 104 32
PW_GRID| G-Rays 7.7 13 4
PW_GRID| Real Space Points 61.4 96 24
PW_GRID| Information for grid number 7
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 25 processors
PW_GRID| Real space group dimensions 5 5
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -3 2 Points: 6
PW_GRID| Bounds 2 -3 2 Points: 6
PW_GRID| Bounds 3 -6 5 Points: 12
PW_GRID| Volume element (a.u.^3) 56.92 Volume (a.u.^3) 24591.0651
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 17.3 24 6
PW_GRID| G-Rays 2.9 4 1
PW_GRID| Real Space Points 17.3 48 12
PW_GRID| Information for grid number 8
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 25 processors
PW_GRID| Real space group dimensions 5 5
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -2 1 Points: 4
PW_GRID| Bounds 2 -2 1 Points: 4
PW_GRID| Bounds 3 -4 3 Points: 8
PW_GRID| Volume element (a.u.^3) 192.1 Volume (a.u.^3) 24591.0651
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 5.1 8 0
PW_GRID| G-Rays 1.3 2 0
PW_GRID| Real Space Points 5.1 8 0
PW_GRID| Information for grid number 9
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 25 processors
PW_GRID| Real space group dimensions 5 5
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -1 0 Points: 2
PW_GRID| Bounds 2 -1 0 Points: 2
PW_GRID| Bounds 3 -2 1 Points: 4
PW_GRID| Volume element (a.u.^3) 1537. Volume (a.u.^3) 24591.0651
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 0.6 2 0
PW_GRID| G-Rays 0.3 1 0
PW_GRID| Real Space Points 0.6 4 0
PW_GRID| Information for grid number 10
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 25 processors
PW_GRID| Real space group dimensions 5 5
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -1 0 Points: 2
PW_GRID| Bounds 2 -1 0 Points: 2
PW_GRID| Bounds 3 -2 1 Points: 4
PW_GRID| Volume element (a.u.^3) 1537. Volume (a.u.^3) 24591.0651
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 0.6 2 0
PW_GRID| G-Rays 0.3 1 0
PW_GRID| Real Space Points 0.6 4 0
PW_GRID| Information for grid number 11
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 25 processors
PW_GRID| Real space group dimensions 5 5
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -1 0 Points: 2
PW_GRID| Bounds 2 -1 0 Points: 2
PW_GRID| Bounds 3 -1 0 Points: 2
PW_GRID| Volume element (a.u.^3) 3074. Volume (a.u.^3) 24591.0651
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 0.3 2 0
PW_GRID| G-Rays 0.2 1 0
PW_GRID| Real Space Points 0.3 2 0
PW_GRID| Information for grid number 12
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 25 processors
PW_GRID| Real space group dimensions 5 5
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -1 0 Points: 2
PW_GRID| Bounds 2 -1 0 Points: 2
PW_GRID| Bounds 3 -1 0 Points: 2
PW_GRID| Volume element (a.u.^3) 3074. Volume (a.u.^3) 24591.0651
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 0.3 2 0
PW_GRID| G-Rays 0.2 1 0
PW_GRID| Real Space Points 0.3 2 0
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -162 161 Points: 324
RS_GRID| Real space distribution over 25 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 31
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 75.0 75 74
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -96 95 Points: 192
RS_GRID| Real space distribution over 25 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 31
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 69.7 70 69
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -54 53 Points: 108
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -12 11 Points: 24
RS_GRID| Bounds 2 -12 11 Points: 24
RS_GRID| Bounds 3 -32 31 Points: 64
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -7 7 Points: 15
RS_GRID| Bounds 2 -7 7 Points: 15
RS_GRID| Bounds 3 -18 17 Points: 36
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 6
RS_GRID| Bounds 1 -4 3 Points: 8
RS_GRID| Bounds 2 -4 3 Points: 8
RS_GRID| Bounds 3 -12 11 Points: 24
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 7
RS_GRID| Bounds 1 -3 2 Points: 6
RS_GRID| Bounds 2 -3 2 Points: 6
RS_GRID| Bounds 3 -6 5 Points: 12
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 8
RS_GRID| Bounds 1 -2 1 Points: 4
RS_GRID| Bounds 2 -2 1 Points: 4
RS_GRID| Bounds 3 -4 3 Points: 8
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 9
RS_GRID| Bounds 1 -1 0 Points: 2
RS_GRID| Bounds 2 -1 0 Points: 2
RS_GRID| Bounds 3 -2 1 Points: 4
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 10
RS_GRID| Bounds 1 -1 0 Points: 2
RS_GRID| Bounds 2 -1 0 Points: 2
RS_GRID| Bounds 3 -2 1 Points: 4
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 11
RS_GRID| Bounds 1 -1 0 Points: 2
RS_GRID| Bounds 2 -1 0 Points: 2
RS_GRID| Bounds 3 -1 0 Points: 2
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 12
RS_GRID| Bounds 1 -1 0 Points: 2
RS_GRID| Bounds 2 -1 0 Points: 2
RS_GRID| Bounds 3 -1 0 Points: 2
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type NVT
MD_PAR| Number of time steps 5000
MD_PAR| Time step [fs] 1.000000
MD_PAR| Temperature [K] 300.000000
MD_PAR| Temperature tolerance [K] 0.000000
MD_PAR| Print MD information every 1 step(s)
MD_PAR| File type Print frequency [steps] File names
MD_PAR| Coordinates 1 CZTS-MD-pos-1.xyz
MD_PAR| Velocities 1 CZTS-MD-vel-1.xyz
MD_PAR| Energies 1 CZTS-MD-1.ener
MD_PAR| Dump 1 CZTS-MD-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 4.69089263784E+08 5.01385086589E+08 5.32075095218E+08
ROT| x -0.315079972870 0.629047271897 -0.710650505112
ROT| y -0.306308411732 0.641316887315 0.703482627324
ROT| z 0.898275997452 0.439331514650 -0.009383636697
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 88
DOF| Number of intramolecular constraints 0
DOF| Number of intermolecular constraints 0
DOF| Invariants (translations + rotations) 3
DOF| Degrees of freedom 261
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
THERMOSTAT| Thermostat information for PARTICLES
THERMOSTAT| Type of thermostat Canonical Sampling/Velocity Rescaling
THERMOSTAT| CSVR time constant [fs] 20.000000
THERMOSTAT| Initial kinetic energy 0.000000000000E+00
THERMOSTAT| End of thermostat information for PARTICLES
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 300.000000
MD_VEL| COM velocity 0.0000000000 0.0000000000 0.0000000000
Spin 1
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Spin 2
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Number of orbital functions: 1304
Number of independent orbital functions: 1304
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: Cu
Electronic structure
Total number of core electrons 18.00
Total number of valence electrons 11.00
Total number of electrons 29.00
Multiplicity not specified
S [ 2.00 2.00 2.00] 1.00
P [ 6.00 6.00]
D 10.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 8.71505 -20.168431725172
2 1.34863 -47.029846705101
3 0.818172 -47.613326608586
4 0.860535 -47.607473473694
5 0.864171 -47.606157957192
6 0.865777 -47.605667663595
7 0.790042 -47.626123456192
8 0.293056 -47.683511067524
9 0.747961E-01 -47.690193205003
10 0.349749E-01 -47.690530826048
11 0.229606E-01 -47.690583915231
12 0.124650E-01 -47.690612134272
13 0.255913E-03 -47.690623870666
14 0.167134E-03 -47.690623873493
15 0.181177E-04 -47.690623875571
16 0.367695E-05 -47.690623875595
17 0.307454E-06 -47.690623875596
Energy components [Hartree] Total Energy :: -47.690623875596
Band Energy :: -1.733904951157
Kinetic Energy :: 70.782182583171
Potential Energy :: -118.472806458767
Virial (-V/T) :: 1.673765941303
Core Energy :: -88.493778474700
XC Energy :: -7.514089188792
Coulomb Energy :: 48.317243787896
Total Pseudopotential Energy :: -159.367716978354
Local Pseudopotential Energy :: -110.592891027464
Nonlocal Pseudopotential Energy :: -48.774825950891
Confinement :: 0.917559204831
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.138206 -3.760781
1 2 10.000 -0.159570 -4.342117
Total Electron Density at R=0: 0.000061
Guess for atomic kind: Zn
Electronic structure
Total number of core electrons 18.00
Total number of valence electrons 12.00
Total number of electrons 30.00
Multiplicity not specified
S [ 2.00 2.00 2.00] 2.00
P [ 6.00 6.00]
D 10.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 13.7275 -30.289279873707
2 1.62573 -59.415025792876
3 0.550947 -60.124876236920
4 0.306346 -60.145956083590
5 0.253786 -60.148352517188
6 0.227042 -60.149386567743
7 0.186905E-01 -60.153358327574
8 0.992511E-03 -60.153383650094
9 0.138567E-03 -60.153383717664
10 0.208056E-04 -60.153383718973
11 0.278120E-05 -60.153383719003
12 0.242005E-07 -60.153383719004
Energy components [Hartree] Total Energy :: -60.153383719004
Band Energy :: -3.832694036072
Kinetic Energy :: 84.396829757587
Potential Energy :: -144.550213476591
Virial (-V/T) :: 1.712744588769
Core Energy :: -110.535288578130
XC Energy :: -8.666206296984
Coulomb Energy :: 59.048111156110
Total Pseudopotential Energy :: -195.030087766233
Local Pseudopotential Energy :: -135.966032603671
Nonlocal Pseudopotential Energy :: -59.064055162562
Confinement :: 0.979694305158
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.191113 -5.200458
1 2 10.000 -0.345047 -9.389199
Total Electron Density at R=0: 0.000033
Guess for atomic kind: Sn
Electronic structure
Total number of core electrons 46.00
Total number of valence electrons 4.00
Total number of electrons 50.00
Multiplicity not specified
S [ 2.00 2.00 2.00 2.00] 2.00
P [ 6.00 6.00 6.00] 2.00
D [ 10.00 10.00]
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.165374 -3.246804701694
2 0.329403E-01 -3.274469419853
3 0.860984E-04 -3.275610622456
4 0.306030E-05 -3.275610628895
5 0.147215E-05 -3.275610628902
6 0.966370E-06 -3.275610628903
Energy components [Hartree] Total Energy :: -3.275610628903
Band Energy :: -0.922750326470
Kinetic Energy :: 1.140919601724
Potential Energy :: -4.416530230627
Virial (-V/T) :: 3.871026691059
Core Energy :: -5.014366446743
XC Energy :: -0.879744148339
Coulomb Energy :: 2.618499966179
Total Pseudopotential Energy :: -6.208397630549
Local Pseudopotential Energy :: -6.270819541740
Nonlocal Pseudopotential Energy :: 0.062421911190
Confinement :: 0.531115820820
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.356679 -9.705721
1 1 2.000 -0.104696 -2.848935
Total Electron Density at R=0: 0.000620
Guess for atomic kind: S
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 6.00
Total number of electrons 16.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.506127E-01 -9.947327174035
2 0.268535E-01 -9.947806097329
3 0.416209E-04 -9.948003730091
4 0.374461E-07 -9.948003730535
Energy components [Hartree] Total Energy :: -9.948003730535
Band Energy :: -2.105895662988
Kinetic Energy :: 3.753358161068
Potential Energy :: -13.701361891603
Virial (-V/T) :: 3.650427511480
Core Energy :: -16.361135329452
XC Energy :: -2.059734796104
Coulomb Energy :: 8.472866395021
Total Pseudopotential Energy :: -20.171145086058
Local Pseudopotential Energy :: -22.366310416427
Nonlocal Pseudopotential Energy :: 2.195165330369
Confinement :: 0.566515955377
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.599768 -16.320517
1 1 4.000 -0.226590 -6.165825
Total Electron Density at R=0: 0.000005
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.437545E-02 -0.424159432110
2 0.531356E-03 -0.424178438213
3 0.259176E-06 -0.424178722480
Energy components [Hartree] Total Energy :: -0.424178722480
Band Energy :: -0.199015229016
Kinetic Energy :: 0.464007633961
Potential Energy :: -0.888186356441
Virial (-V/T) :: 1.914163240935
Core Energy :: -0.479160803564
XC Energy :: -0.244352904054
Coulomb Energy :: 0.299334985138
Total Pseudopotential Energy :: -0.962295316385
Local Pseudopotential Energy :: -0.962295316385
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.191268788606
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.199015 -5.415480
Total Electron Density at R=0: 0.242907
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
280 280.000 1.000
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
280 280.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.10E+00 1.2 0.78549895 -1702.3095331670 -1.70E+03
2 Broy./Diag. 0.10E+00 1.8 0.06882245 -1709.3065349924 -7.00E+00
3 Broy./Diag. 0.10E+00 1.7 0.40432856 -1701.5591901427 7.75E+00
4 Broy./Diag. 0.10E+00 1.8 0.37993102 -1700.8709585360 6.88E-01
5 Broy./Diag. 0.10E+00 1.8 0.06890458 -1699.1408225940 1.73E+00
6 Broy./Diag. 0.10E+00 1.8 0.02185138 -1700.0451372473 -9.04E-01
7 Broy./Diag. 0.10E+00 1.8 0.06774965 -1702.2297052003 -2.18E+00
8 Broy./Diag. 0.10E+00 1.8 0.02975156 -1702.8508067633 -6.21E-01
9 Broy./Diag. 0.10E+00 1.8 0.01469848 -1702.7054659184 1.45E-01
10 Broy./Diag. 0.10E+00 1.8 0.03175897 -1701.9124674330 7.93E-01
11 Broy./Diag. 0.10E+00 1.8 0.04207349 -1701.6095732275 3.03E-01
12 Broy./Diag. 0.10E+00 1.8 0.01277258 -1701.2413144985 3.68E-01
13 Broy./Diag. 0.10E+00 1.8 0.00327871 -1701.2025132217 3.88E-02
14 Broy./Diag. 0.10E+00 1.8 0.00187280 -1701.1603919233 4.21E-02
15 Broy./Diag. 0.10E+00 1.8 0.00139846 -1701.1769411992 -1.65E-02
16 Broy./Diag. 0.10E+00 1.8 0.00076752 -1701.2099084634 -3.30E-02
17 Broy./Diag. 0.10E+00 1.8 0.00023230 -1701.2267097534 -1.68E-02
18 Broy./Diag. 0.10E+00 1.8 0.00111222 -1701.2427340512 -1.60E-02
19 Broy./Diag. 0.10E+00 1.8 0.00092920 -1701.2485308283 -5.80E-03
20 Broy./Diag. 0.10E+00 1.8 0.00035639 -1701.2458426902 2.69E-03
21 Broy./Diag. 0.10E+00 1.8 0.00007516 -1701.2493928069 -3.55E-03
22 Broy./Diag. 0.10E+00 1.8 0.00012113 -1701.2507852485 -1.39E-03
23 Broy./Diag. 0.10E+00 1.8 0.00004257 -1701.2497693214 1.02E-03
24 Broy./Diag. 0.10E+00 1.8 0.00003008 -1701.2486644136 1.10E-03
25 Broy./Diag. 0.10E+00 1.8 0.00002151 -1701.2478299111 8.35E-04
26 Broy./Diag. 0.10E+00 1.8 0.00003361 -1701.2475369476 2.93E-04
27 Broy./Diag. 0.10E+00 1.8 0.00005210 -1701.2473106013 2.26E-04
28 Broy./Diag. 0.10E+00 1.8 0.00002430 -1701.2476124545 -3.02E-04
29 Broy./Diag. 0.10E+00 1.8 0.00000405 -1701.2478691088 -2.57E-04
30 Broy./Diag. 0.10E+00 1.8 0.00000292 -1701.2481869275 -3.18E-04
31 Broy./Diag. 0.10E+00 1.8 0.00000365 -1701.2483626340 -1.76E-04
32 Broy./Diag. 0.10E+00 1.8 0.00000653 -1701.2483770498 -1.44E-05
33 Broy./Diag. 0.10E+00 1.8 0.00000729 -1701.2483903845 -1.33E-05
34 Broy./Diag. 0.10E+00 1.8 0.00000569 -1701.2483063446 8.40E-05
35 Broy./Diag. 0.10E+00 1.8 0.00000131 -1701.2482345495 7.18E-05
36 Broy./Diag. 0.10E+00 1.8 0.00000107 -1701.2481835741 5.10E-05
37 Broy./Diag. 0.10E+00 1.8 0.00000051 -1701.2481772955 6.28E-06
*** SCF run converged in 37 steps ***
Electronic density on regular grids: -560.0000000625 -0.0000000625
Core density on regular grids: 560.0000000001 0.0000000001
Total charge density on r-space grids: -0.0000000624
Total charge density g-space grids: -0.0000000624
Overlap energy of the core charge distribution: 0.00000262183168
Self energy of the core charge distribution: -2717.07931624724824
Core Hamiltonian energy: 792.57312417049218
Hartree energy: 525.23389557748078
Exchange-correlation energy: -301.34992776655196
Dispersion energy: -0.62595565153091
Total energy: -1701.24817729552638
Integrated absolute spin density : 0.0000000000
Ideal and single determinant S**2 : 0.000000 0.000000
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1701.248221125330701
MD_INI| MD initialization
MD_INI| Potential energy [hartree] -0.170124822113E+04
MD_INI| Kinetic energy [hartree] 0.123980820690E+00
MD_INI| Temperature [K] 300.000000
MD_INI| Cell volume [bohr^3] 2.459106507317E+04
MD_INI| Cell volume [ang^3] 3.644019834878E+03
MD_INI| Cell lengths [bohr] 2.05382988E+01 2.05382988E+01 5.82972950E+01
MD_INI| Cell lengths [ang] 1.08683996E+01 1.08683996E+01 3.08495998E+01
MD_INI| Cell angles [deg] 9.00000000E+01 9.00000000E+01 9.00000000E+01
Spin 1
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Spin 2
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Number of orbital functions: 1304
Number of independent orbital functions: 1304
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 1.000000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 1.1 0.02077288 -1701.2497644137 -1.70E+03
2 Broy./Diag. 0.10E+00 1.7 0.03300132 -1701.2180626630 3.17E-02
3 Broy./Diag. 0.10E+00 1.7 0.02193572 -1701.3333323309 -1.15E-01
4 Broy./Diag. 0.10E+00 1.7 0.00431632 -1701.2471111733 8.62E-02
5 Broy./Diag. 0.10E+00 1.7 0.00087272 -1701.2537665194 -6.66E-03
6 Broy./Diag. 0.10E+00 1.8 0.00042188 -1701.2479098805 5.86E-03
7 Broy./Diag. 0.10E+00 1.8 0.00041296 -1701.2501181559 -2.21E-03
8 Broy./Diag. 0.10E+00 1.8 0.00056459 -1701.2529427161 -2.82E-03
9 Broy./Diag. 0.10E+00 1.8 0.00037937 -1701.2504602870 2.48E-03
10 Broy./Diag. 0.10E+00 1.8 0.00031064 -1701.2520174312 -1.56E-03
11 Broy./Diag. 0.10E+00 1.8 0.00013918 -1701.2506191937 1.40E-03
12 Broy./Diag. 0.10E+00 1.8 0.00007410 -1701.2510995791 -4.80E-04
13 Broy./Diag. 0.10E+00 1.8 0.00001833 -1701.2510076935 9.19E-05
14 Broy./Diag. 0.10E+00 1.8 0.00002681 -1701.2511621131 -1.54E-04
15 Broy./Diag. 0.10E+00 1.8 0.00002895 -1701.2513207403 -1.59E-04
16 Broy./Diag. 0.10E+00 1.8 0.00002570 -1701.2511737341 1.47E-04
17 Broy./Diag. 0.10E+00 1.8 0.00001511 -1701.2512737693 -1.00E-04
18 Broy./Diag. 0.10E+00 1.8 0.00000791 -1701.2512085157 6.53E-05
19 Broy./Diag. 0.10E+00 1.8 0.00000376 -1701.2512168446 -8.33E-06
20 Broy./Diag. 0.10E+00 1.8 0.00000186 -1701.2512084053 8.44E-06
21 Broy./Diag. 0.10E+00 1.8 0.00000490 -1701.2512038896 4.52E-06
22 Broy./Diag. 0.10E+00 1.8 0.00000354 -1701.2512267572 -2.29E-05
23 Broy./Diag. 0.10E+00 1.8 0.00000124 -1701.2512117616 1.50E-05
24 Broy./Diag. 0.10E+00 1.8 0.00000070 -1701.2512161163 -4.35E-06
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -560.0000000578 -0.0000000578
Core density on regular grids: 560.0000000000 -0.0000000000
Total charge density on r-space grids: -0.0000000578
Total charge density g-space grids: -0.0000000578
Overlap energy of the core charge distribution: 0.00000261619613
Self energy of the core charge distribution: -2717.07931624724824
Core Hamiltonian energy: 792.56523775837650
Hartree energy: 525.23708213846521
Exchange-correlation energy: -301.34821252662368
Dispersion energy: -0.62600985541660
Total energy: -1701.25121611625082
Integrated absolute spin density : 0.0000000000
Ideal and single determinant S**2 : 0.000000 -0.000000
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1701.251215564618633
MD_VEL| Centre of mass motion (COM)
MD_VEL| VCOM [a.u.] 0.0000009010 0.0000008531 0.0000001450
MD| ***************************************************************************
MD| Step number 1
MD| Time [fs] 1.000000
MD| Conserved quantity [hartree] -0.170112421912E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 114.772841 114.772841
MD| Energy drift per atom [K] 0.760343580001E-01 0.000000000000E+00
MD| Potential energy [hartree] -0.170125121556E+04 -0.170125121556E+04
MD| Kinetic energy [hartree] 0.128940337458E+00 0.128940337458E+00
MD| Temperature [K] 312.000687 312.000687
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 564
Spin 1
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Spin 2
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Number of orbital functions: 1304
Number of independent orbital functions: 1304
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 2.000000
B(2) = -1.000000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 2.000000
B(2) = -1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 1.1 0.02861778 -1701.2553186555 -1.70E+03
2 Broy./Diag. 0.10E+00 1.7 0.04104865 -1701.2145691912 4.07E-02
3 Broy./Diag. 0.10E+00 1.7 0.02560117 -1701.3904249265 -1.76E-01
4 Broy./Diag. 0.10E+00 1.7 0.00567314 -1701.2724050144 1.18E-01
5 Broy./Diag. 0.10E+00 1.7 0.00137023 -1701.2791544024 -6.75E-03
6 Broy./Diag. 0.10E+00 1.8 0.00079017 -1701.2665937935 1.26E-02
7 Broy./Diag. 0.10E+00 1.8 0.00063993 -1701.2554547595 1.11E-02
8 Broy./Diag. 0.10E+00 1.8 0.00020390 -1701.2537820006 1.67E-03
9 Broy./Diag. 0.10E+00 1.7 0.00032003 -1701.2529074144 8.75E-04
10 Broy./Diag. 0.10E+00 1.8 0.00017293 -1701.2555580635 -2.65E-03
11 Broy./Diag. 0.10E+00 1.7 0.00015535 -1701.2551355345 4.23E-04
12 Broy./Diag. 0.10E+00 1.8 0.00009157 -1701.2558285171 -6.93E-04
13 Broy./Diag. 0.10E+00 1.7 0.00001512 -1701.2556529195 1.76E-04
14 Broy./Diag. 0.10E+00 1.7 0.00002537 -1701.2556840767 -3.12E-05
15 Broy./Diag. 0.10E+00 1.8 0.00001505 -1701.2558998488 -2.16E-04
16 Broy./Diag. 0.10E+00 1.8 0.00001523 -1701.2559351639 -3.53E-05
17 Broy./Diag. 0.10E+00 1.8 0.00000790 -1701.2560594864 -1.24E-04
18 Broy./Diag. 0.10E+00 1.8 0.00000717 -1701.2560378475 2.16E-05
19 Broy./Diag. 0.10E+00 1.8 0.00000290 -1701.2560487072 -1.09E-05
20 Broy./Diag. 0.10E+00 1.8 0.00000257 -1701.2560192552 2.95E-05
21 Broy./Diag. 0.10E+00 1.8 0.00000244 -1701.2559958163 2.34E-05
22 Broy./Diag. 0.10E+00 1.8 0.00000206 -1701.2560049364 -9.12E-06
23 Broy./Diag. 0.10E+00 1.8 0.00000125 -1701.2559960254 8.91E-06
24 Broy./Diag. 0.10E+00 1.8 0.00000074 -1701.2560040981 -8.07E-06
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -560.0000000546 -0.0000000546
Core density on regular grids: 560.0000000000 -0.0000000000
Total charge density on r-space grids: -0.0000000547
Total charge density g-space grids: -0.0000000547
Overlap energy of the core charge distribution: 0.00000246468309
Self energy of the core charge distribution: -2717.07931624724824
Core Hamiltonian energy: 792.48840465865112
Hartree energy: 525.28386918220508
Exchange-correlation energy: -301.32294899112730
Dispersion energy: -0.62601516528250
Total energy: -1701.25600409811886
Integrated absolute spin density : 0.0000000000
Ideal and single determinant S**2 : 0.000000 -0.000000
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1701.256008265261698
MD_VEL| Centre of mass motion (COM)
MD_VEL| VCOM [a.u.] 0.0000017113 0.0000016933 0.0000002332
MD| ***************************************************************************
MD| Step number 2
MD| Time [fs] 2.000000
MD| Conserved quantity [hartree] -0.170112415719E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 45.566507 80.169674
MD| Energy drift per atom [K] 0.298241110360E+00 0.149120555180E+00
MD| Potential energy [hartree] -0.170125600827E+04 -0.170125361191E+04
MD| Kinetic energy [hartree] 0.133079699737E+00 0.131010018597E+00
MD| Temperature [K] 322.016822 317.008755
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 565
Spin 1
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Spin 2
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Number of orbital functions: 1304
Number of independent orbital functions: 1304
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 1
B(1) = 2.500000
B(2) = -2.000000
B(3) = 0.500000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 1
B(1) = 2.500000
B(2) = -2.000000
B(3) = 0.500000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 1.1 0.02846242 -1701.2625425861 -1.70E+03
2 Broy./Diag. 0.10E+00 1.7 0.04036315 -1701.2197180913 4.28E-02
3 Broy./Diag. 0.10E+00 1.7 0.02417861 -1701.4021000101 -1.82E-01
4 Broy./Diag. 0.10E+00 1.7 0.00497126 -1701.2753544577 1.27E-01
5 Broy./Diag. 0.10E+00 1.7 0.00140386 -1701.2773499418 -2.00E-03
6 Broy./Diag. 0.10E+00 1.7 0.00027181 -1701.2613366234 1.60E-02
7 Broy./Diag. 0.10E+00 1.7 0.00077578 -1701.2588440090 2.49E-03
8 Broy./Diag. 0.10E+00 1.8 0.00017014 -1701.2606647516 -1.82E-03
9 Broy./Diag. 0.10E+00 1.7 0.00018878 -1701.2612490775 -5.84E-04
10 Broy./Diag. 0.10E+00 1.8 0.00031152 -1701.2632518502 -2.00E-03
11 Broy./Diag. 0.10E+00 1.8 0.00021651 -1701.2617797945 1.47E-03
12 Broy./Diag. 0.10E+00 1.7 0.00004022 -1701.2630852299 -1.31E-03
13 Broy./Diag. 0.10E+00 1.7 0.00002016 -1701.2630727389 1.25E-05
14 Broy./Diag. 0.10E+00 1.8 0.00003250 -1701.2631774136 -1.05E-04
15 Broy./Diag. 0.10E+00 1.8 0.00000979 -1701.2633304904 -1.53E-04
16 Broy./Diag. 0.10E+00 1.8 0.00000999 -1701.2632703552 6.01E-05
17 Broy./Diag. 0.10E+00 1.7 0.00001132 -1701.2632910518 -2.07E-05
18 Broy./Diag. 0.10E+00 1.7 0.00000752 -1701.2632234552 6.76E-05
19 Broy./Diag. 0.10E+00 1.7 0.00000362 -1701.2632637131 -4.03E-05
20 Broy./Diag. 0.10E+00 1.8 0.00000088 -1701.2632651900 -1.48E-06
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -560.0000000526 -0.0000000526
Core density on regular grids: 560.0000000000 -0.0000000000
Total charge density on r-space grids: -0.0000000526
Total charge density g-space grids: -0.0000000526
Overlap energy of the core charge distribution: 0.00000211718955
Self energy of the core charge distribution: -2717.07931624724824
Core Hamiltonian energy: 792.35804249511102
Hartree energy: 525.36384444285864
Exchange-correlation energy: -301.27984975325120
Dispersion energy: -0.62598824464765
Total energy: -1701.26326518998803
Integrated absolute spin density : 0.0000000000
Ideal and single determinant S**2 : 0.000000 -0.000000
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1701.263253547503837
MD_VEL| Centre of mass motion (COM)
MD_VEL| VCOM [a.u.] 0.0000024250 0.0000025439 0.0000002498
MD| ***************************************************************************
MD| Step number 3
MD| Time [fs] 3.000000
MD| Conserved quantity [hartree] -0.170112417077E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 38.487620 66.275656
MD| Energy drift per atom [K] 0.249518593021E+00 0.182586567793E+00
MD| Potential energy [hartree] -0.170126325355E+04 -0.170125682579E+04
MD| Kinetic energy [hartree] 0.141437146495E+00 0.134485727896E+00
MD| Temperature [K] 342.239580 325.419030
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 566
Spin 1
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Spin 2
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Number of orbital functions: 1304
Number of independent orbital functions: 1304
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 2
B(1) = 2.800000
B(2) = -2.800000
B(3) = 1.200000
B(4) = -0.200000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 2
B(1) = 2.800000
B(2) = -2.800000
B(3) = 1.200000
B(4) = -0.200000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 1.1 0.02815821 -1701.2721898006 -1.70E+03
2 Broy./Diag. 0.10E+00 1.7 0.03854127 -1701.2223502071 4.98E-02
3 Broy./Diag. 0.10E+00 1.7 0.02218247 -1701.4162917757 -1.94E-01
4 Broy./Diag. 0.10E+00 1.7 0.00466294 -1701.2834259602 1.33E-01
5 Broy./Diag. 0.10E+00 1.7 0.00146403 -1701.2838667146 -4.41E-04
6 Broy./Diag. 0.10E+00 1.7 0.00037527 -1701.2650298446 1.88E-02
7 Broy./Diag. 0.10E+00 1.7 0.00067033 -1701.2667311627 -1.70E-03
8 Broy./Diag. 0.10E+00 1.7 0.00018162 -1701.2701755595 -3.44E-03
9 Broy./Diag. 0.10E+00 1.7 0.00019672 -1701.2713474898 -1.17E-03
10 Broy./Diag. 0.10E+00 1.7 0.00030035 -1701.2732639073 -1.92E-03
11 Broy./Diag. 0.10E+00 1.7 0.00017738 -1701.2716334753 1.63E-03
12 Broy./Diag. 0.10E+00 1.8 0.00004438 -1701.2729146783 -1.28E-03
13 Broy./Diag. 0.10E+00 1.8 0.00002870 -1701.2728286193 8.61E-05
14 Broy./Diag. 0.10E+00 1.8 0.00003089 -1701.2730092560 -1.81E-04
15 Broy./Diag. 0.10E+00 1.7 0.00001116 -1701.2731545245 -1.45E-04
16 Broy./Diag. 0.10E+00 1.8 0.00000696 -1701.2730601036 9.44E-05
17 Broy./Diag. 0.10E+00 1.8 0.00000994 -1701.2730513741 8.73E-06
18 Broy./Diag. 0.10E+00 1.7 0.00000641 -1701.2729728770 7.85E-05
19 Broy./Diag. 0.10E+00 1.8 0.00000381 -1701.2730295690 -5.67E-05
20 Broy./Diag. 0.10E+00 1.8 0.00000045 -1701.2730286496 9.19E-07
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -560.0000000510 -0.0000000510
Core density on regular grids: 560.0000000000 -0.0000000000
Total charge density on r-space grids: -0.0000000510
Total charge density g-space grids: -0.0000000510
Overlap energy of the core charge distribution: 0.00000167727593
Self energy of the core charge distribution: -2717.07931624724824
Core Hamiltonian energy: 792.19673406128095
Hartree energy: 525.46249147567312
Exchange-correlation energy: -301.22698425908322
Dispersion energy: -0.62595535752714
Total energy: -1701.27302864962826
Integrated absolute spin density : 0.0000000000
Ideal and single determinant S**2 : 0.000000 -0.000000
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1701.273016228355345
MD_VEL| Centre of mass motion (COM)
MD_VEL| VCOM [a.u.] 0.0000029960 0.0000033542 0.0000001786
MD| ***************************************************************************
MD| Step number 4
MD| Time [fs] 4.000000
MD| Conserved quantity [hartree] -0.170112421780E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 38.508920 59.333972
MD| Energy drift per atom [K] 0.807535449641E-01 0.157128312086E+00
MD| Potential energy [hartree] -0.170127301623E+04 -0.170126087340E+04
MD| Kinetic energy [hartree] 0.151306176821E+00 0.138690840128E+00
MD| Temperature [K] 366.119959 335.594262
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 567
Spin 1
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Spin 2
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Number of orbital functions: 1304
Number of independent orbital functions: 1304
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 1.1 0.02787392 -1701.2835240082 -1.70E+03
2 Broy./Diag. 0.10E+00 1.7 0.03632614 -1701.2169123431 6.66E-02
3 Broy./Diag. 0.10E+00 1.7 0.02199687 -1701.4226304016 -2.06E-01
4 Broy./Diag. 0.10E+00 1.7 0.00470998 -1701.2868991767 1.36E-01
5 Broy./Diag. 0.10E+00 1.7 0.00179856 -1701.2907429081 -3.84E-03
6 Broy./Diag. 0.10E+00 1.7 0.00064870 -1701.2724600726 1.83E-02
7 Broy./Diag. 0.10E+00 1.7 0.00052611 -1701.2780385279 -5.58E-03
8 Broy./Diag. 0.10E+00 1.7 0.00021094 -1701.2821649068 -4.13E-03
9 Broy./Diag. 0.10E+00 1.7 0.00016742 -1701.2832642515 -1.10E-03
10 Broy./Diag. 0.10E+00 1.7 0.00026231 -1701.2846121852 -1.35E-03
11 Broy./Diag. 0.10E+00 1.7 0.00015611 -1701.2830607683 1.55E-03
12 Broy./Diag. 0.10E+00 1.7 0.00005432 -1701.2844562013 -1.40E-03
13 Broy./Diag. 0.10E+00 1.7 0.00002773 -1701.2843111420 1.45E-04
14 Broy./Diag. 0.10E+00 1.7 0.00002627 -1701.2845561529 -2.45E-04
15 Broy./Diag. 0.10E+00 1.8 0.00001158 -1701.2846443092 -8.82E-05
16 Broy./Diag. 0.10E+00 1.7 0.00000542 -1701.2845186935 1.26E-04
17 Broy./Diag. 0.10E+00 1.7 0.00000876 -1701.2844991279 1.96E-05
18 Broy./Diag. 0.10E+00 1.8 0.00000507 -1701.2844371536 6.20E-05
19 Broy./Diag. 0.10E+00 1.8 0.00000281 -1701.2844927926 -5.56E-05
20 Broy./Diag. 0.10E+00 1.8 0.00000057 -1701.2844869838 5.81E-06
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -560.0000000486 -0.0000000486
Core density on regular grids: 559.9999999999 -0.0000000001
Total charge density on r-space grids: -0.0000000486
Total charge density g-space grids: -0.0000000486
Overlap energy of the core charge distribution: 0.00000129550363
Self energy of the core charge distribution: -2717.07931624724824
Core Hamiltonian energy: 792.04042449244184
Hartree energy: 525.55719811153631
Exchange-correlation energy: -301.17684429113496
Dispersion energy: -0.62595034487410
Total energy: -1701.28448698377542
Integrated absolute spin density : 0.0000000000
Ideal and single determinant S**2 : 0.000000 -0.000000
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1701.284477593504334
MD_VEL| Centre of mass motion (COM)
MD_VEL| VCOM [a.u.] 0.0000034979 0.0000041735 0.0000000241
MD| ***************************************************************************
MD| Step number 5
MD| Time [fs] 5.000000
MD| Conserved quantity [hartree] -0.170112422597E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 38.489549 55.165087
MD| Energy drift per atom [K] 0.514530093623E-01 0.135993251541E+00
MD| Potential energy [hartree] -0.170128447759E+04 -0.170126559424E+04
MD| Kinetic energy [hartree] 0.166330402227E+00 0.144218752547E+00
MD| Temperature [K] 402.474515 348.970313
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 568
Spin 1
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Spin 2
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Number of orbital functions: 1304
Number of independent orbital functions: 1304
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 1.1 0.02681421 -1701.2964714917 -1.70E+03
2 Broy./Diag. 0.10E+00 1.7 0.03412664 -1701.2137293650 8.27E-02
3 Broy./Diag. 0.10E+00 1.7 0.02165655 -1701.4249129328 -2.11E-01
4 Broy./Diag. 0.10E+00 1.7 0.00464823 -1701.2939089836 1.31E-01
5 Broy./Diag. 0.10E+00 1.7 0.00196230 -1701.3018903820 -7.98E-03
6 Broy./Diag. 0.10E+00 1.7 0.00069784 -1701.2853171484 1.66E-02
7 Broy./Diag. 0.10E+00 1.8 0.00051062 -1701.2915334194 -6.22E-03
8 Broy./Diag. 0.10E+00 1.7 0.00025732 -1701.2960056476 -4.47E-03
9 Broy./Diag. 0.10E+00 1.8 0.00011572 -1701.2965838295 -5.78E-04
10 Broy./Diag. 0.10E+00 1.8 0.00021303 -1701.2975324514 -9.49E-04
11 Broy./Diag. 0.10E+00 1.7 0.00012121 -1701.2964951353 1.04E-03
12 Broy./Diag. 0.10E+00 1.7 0.00003920 -1701.2976087425 -1.11E-03
13 Broy./Diag. 0.10E+00 1.8 0.00003054 -1701.2974813375 1.27E-04
14 Broy./Diag. 0.10E+00 1.8 0.00001425 -1701.2977143065 -2.33E-04
15 Broy./Diag. 0.10E+00 1.7 0.00001089 -1701.2976575634 5.67E-05
16 Broy./Diag. 0.10E+00 1.8 0.00000721 -1701.2975391780 1.18E-04
17 Broy./Diag. 0.10E+00 1.8 0.00000682 -1701.2975583489 -1.92E-05
18 Broy./Diag. 0.10E+00 1.8 0.00000397 -1701.2975234641 3.49E-05
19 Broy./Diag. 0.10E+00 1.8 0.00000131 -1701.2975558770 -3.24E-05
20 Broy./Diag. 0.10E+00 1.8 0.00000090 -1701.2975457311 1.01E-05
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -560.0000000444 -0.0000000444
Core density on regular grids: 559.9999999998 -0.0000000002
Total charge density on r-space grids: -0.0000000446
Total charge density g-space grids: -0.0000000446
Overlap energy of the core charge distribution: 0.00000104494429
Self energy of the core charge distribution: -2717.07931624724824
Core Hamiltonian energy: 791.92006026611239
Hartree energy: 525.62806797062831
Exchange-correlation energy: -301.14035317612428
Dispersion energy: -0.62600558941201
Total energy: -1701.29754573109949
Integrated absolute spin density : 0.0000000000
Ideal and single determinant S**2 : 0.000000 -0.000000
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1701.297543774200449
MD_VEL| Centre of mass motion (COM)
MD_VEL| VCOM [a.u.] 0.0000038617 0.0000048933 -0.0000001941
MD| ***************************************************************************
MD| Step number 6
MD| Time [fs] 6.000000
MD| Conserved quantity [hartree] -0.170112420830E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 38.519553 52.390832
MD| Energy drift per atom [K] 0.114851298185E+00 0.132469592649E+00
MD| Potential energy [hartree] -0.170129754377E+04 -0.170127091916E+04
MD| Kinetic energy [hartree] 0.178860220755E+00 0.149992330582E+00
MD| Temperature [K] 432.793281 362.940807
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 568
Spin 1
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Spin 2
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Number of orbital functions: 1304
Number of independent orbital functions: 1304
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 1.1 0.02603846 -1701.3115385283 -1.70E+03
2 Broy./Diag. 0.10E+00 1.7 0.03463311 -1701.2089779591 1.03E-01
3 Broy./Diag. 0.10E+00 1.7 0.02131220 -1701.4277190541 -2.19E-01
4 Broy./Diag. 0.10E+00 1.7 0.00475515 -1701.3030468791 1.25E-01
5 Broy./Diag. 0.10E+00 1.7 0.00208715 -1701.3172627074 -1.42E-02
6 Broy./Diag. 0.10E+00 1.7 0.00059113 -1701.3024758256 1.48E-02
7 Broy./Diag. 0.10E+00 1.7 0.00057321 -1701.3069080580 -4.43E-03
8 Broy./Diag. 0.10E+00 1.8 0.00028766 -1701.3114013377 -4.49E-03
9 Broy./Diag. 0.10E+00 1.8 0.00009725 -1701.3118954118 -4.94E-04
10 Broy./Diag. 0.10E+00 1.8 0.00019519 -1701.3127796276 -8.84E-04
11 Broy./Diag. 0.10E+00 1.8 0.00009218 -1701.3119965754 7.83E-04
12 Broy./Diag. 0.10E+00 1.8 0.00002108 -1701.3128125558 -8.16E-04
13 Broy./Diag. 0.10E+00 1.8 0.00003696 -1701.3128073971 5.16E-06
14 Broy./Diag. 0.10E+00 1.8 0.00001012 -1701.3130154364 -2.08E-04
15 Broy./Diag. 0.10E+00 1.8 0.00000533 -1701.3128728700 1.43E-04
16 Broy./Diag. 0.10E+00 1.8 0.00000451 -1701.3128068399 6.60E-05
17 Broy./Diag. 0.10E+00 1.8 0.00000343 -1701.3128271170 -2.03E-05
18 Broy./Diag. 0.10E+00 1.8 0.00000399 -1701.3128169723 1.01E-05
19 Broy./Diag. 0.10E+00 1.8 0.00000257 -1701.3128363743 -1.94E-05
20 Broy./Diag. 0.10E+00 1.8 0.00000080 -1701.3128095898 2.68E-05
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -560.0000000463 -0.0000000463
Core density on regular grids: 559.9999999998 -0.0000000002
Total charge density on r-space grids: -0.0000000465
Total charge density g-space grids: -0.0000000465
Overlap energy of the core charge distribution: 0.00000093542881
Self energy of the core charge distribution: -2717.07931624724824
Core Hamiltonian energy: 791.85305623593763
Hartree energy: 525.66349275077960
Exchange-correlation energy: -301.12389488112933
Dispersion energy: -0.62614838354335
Total energy: -1701.31280958977459
Integrated absolute spin density : 0.0000000000
Ideal and single determinant S**2 : 0.000000 -0.000000
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1701.312810412330464
MD_VEL| Centre of mass motion (COM)
MD_VEL| VCOM [a.u.] 0.0000041732 0.0000055973 -0.0000004614
MD| ***************************************************************************
MD| Step number 7
MD| Time [fs] 7.000000
MD| Conserved quantity [hartree] -0.170112420992E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 38.565557 50.415792
MD| Energy drift per atom [K] 0.109042715546E+00 0.129122895920E+00
MD| Potential energy [hartree] -0.170131281041E+04 -0.170127690363E+04
MD| Kinetic energy [hartree] 0.197932067641E+00 0.156840864448E+00
MD| Temperature [K] 478.941984 379.512404
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 568
Spin 1
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Spin 2
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Number of orbital functions: 1304
Number of independent orbital functions: 1304
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 1.1 0.02467115 -1701.3283705551 -1.70E+03
2 Broy./Diag. 0.10E+00 1.7 0.03432440 -1701.2064679580 1.22E-01
3 Broy./Diag. 0.10E+00 1.7 0.02061745 -1701.4281951785 -2.22E-01
4 Broy./Diag. 0.10E+00 1.7 0.00478808 -1701.3130147356 1.15E-01
5 Broy./Diag. 0.10E+00 1.7 0.00213124 -1701.3344344785 -2.14E-02
6 Broy./Diag. 0.10E+00 1.8 0.00042512 -1701.3223521571 1.21E-02
7 Broy./Diag. 0.10E+00 1.8 0.00062472 -1701.3244001077 -2.05E-03
8 Broy./Diag. 0.10E+00 1.8 0.00030545 -1701.3284777730 -4.08E-03
9 Broy./Diag. 0.10E+00 1.8 0.00009410 -1701.3288871705 -4.09E-04
10 Broy./Diag. 0.10E+00 1.8 0.00017804 -1701.3297449549 -8.58E-04
11 Broy./Diag. 0.10E+00 1.8 0.00007363 -1701.3291025552 6.42E-04
12 Broy./Diag. 0.10E+00 1.8 0.00001348 -1701.3297549741 -6.52E-04
13 Broy./Diag. 0.10E+00 1.8 0.00003716 -1701.3298060364 -5.11E-05
14 Broy./Diag. 0.10E+00 1.8 0.00001251 -1701.3299926370 -1.87E-04
15 Broy./Diag. 0.10E+00 1.8 0.00000170 -1701.3298343627 1.58E-04
16 Broy./Diag. 0.10E+00 1.8 0.00000393 -1701.3298073929 2.70E-05
17 Broy./Diag. 0.10E+00 1.8 0.00000603 -1701.3298091063 -1.71E-06
18 Broy./Diag. 0.10E+00 1.8 0.00000288 -1701.3298483349 -3.92E-05
19 Broy./Diag. 0.10E+00 1.8 0.00000216 -1701.3298192925 2.90E-05
20 Broy./Diag. 0.10E+00 1.8 0.00000260 -1701.3298181230 1.17E-06
21 Broy./Diag. 0.10E+00 1.8 0.00000064 -1701.3297913106 2.68E-05
*** SCF run converged in 21 steps ***
Electronic density on regular grids: -560.0000000448 -0.0000000448
Core density on regular grids: 559.9999999999 -0.0000000001
Total charge density on r-space grids: -0.0000000449
Total charge density g-space grids: -0.0000000449
Overlap energy of the core charge distribution: 0.00000097053079
Self energy of the core charge distribution: -2717.07931624724824
Core Hamiltonian energy: 791.84850189154076
Hartree energy: 525.65781537936573
Exchange-correlation energy: -301.13040530458682
Dispersion energy: -0.62638800018127
Total energy: -1701.32979131057914
Integrated absolute spin density : 0.0000000000
Ideal and single determinant S**2 : 0.000000 -0.000000
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1701.329805178888137
MD_VEL| Centre of mass motion (COM)
MD_VEL| VCOM [a.u.] 0.0000043253 0.0000061424 -0.0000007766
MD| ***************************************************************************
MD| Step number 8
MD| Time [fs] 8.000000
MD| Conserved quantity [hartree] -0.170112423925E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 40.451413 49.170245
MD| Energy drift per atom [K] 0.378054438061E-02 0.113455101977E+00
MD| Potential energy [hartree] -0.170132980518E+04 -0.170128351632E+04
MD| Kinetic energy [hartree] 0.212898270520E+00 0.163848040207E+00
MD| Temperature [K] 515.156141 396.467871
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 568
Spin 1
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Spin 2
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Number of orbital functions: 1304
Number of independent orbital functions: 1304
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 1.1 0.02244622 -1701.3466072284 -1.70E+03
2 Broy./Diag. 0.10E+00 1.7 0.03291772 -1701.2181689900 1.28E-01
3 Broy./Diag. 0.10E+00 1.7 0.01935577 -1701.4341966437 -2.16E-01
4 Broy./Diag. 0.10E+00 1.7 0.00450923 -1701.3303980230 1.04E-01
5 Broy./Diag. 0.10E+00 1.7 0.00208131 -1701.3556616699 -2.53E-02
6 Broy./Diag. 0.10E+00 1.8 0.00058624 -1701.3453292860 1.03E-02
7 Broy./Diag. 0.10E+00 1.8 0.00068756 -1701.3436554943 1.67E-03
8 Broy./Diag. 0.10E+00 1.8 0.00032935 -1701.3470186255 -3.36E-03
9 Broy./Diag. 0.10E+00 1.8 0.00010021 -1701.3471405367 -1.22E-04
10 Broy./Diag. 0.10E+00 1.8 0.00014848 -1701.3480936494 -9.53E-04
11 Broy./Diag. 0.10E+00 1.8 0.00006749 -1701.3476000167 4.94E-04
12 Broy./Diag. 0.10E+00 1.8 0.00001514 -1701.3481020901 -5.02E-04
13 Broy./Diag. 0.10E+00 1.8 0.00003071 -1701.3482153341 -1.13E-04
14 Broy./Diag. 0.10E+00 1.8 0.00001415 -1701.3483623182 -1.47E-04
15 Broy./Diag. 0.10E+00 1.8 0.00000412 -1701.3482235411 1.39E-04
16 Broy./Diag. 0.10E+00 1.8 0.00000565 -1701.3482274714 -3.93E-06
17 Broy./Diag. 0.10E+00 1.8 0.00000698 -1701.3482120172 1.55E-05
18 Broy./Diag. 0.10E+00 1.8 0.00000197 -1701.3482579779 -4.60E-05
19 Broy./Diag. 0.10E+00 1.8 0.00000081 -1701.3482399869 1.80E-05
*** SCF run converged in 19 steps ***
Electronic density on regular grids: -560.0000000450 -0.0000000450
Core density on regular grids: 559.9999999998 -0.0000000002
Total charge density on r-space grids: -0.0000000452
Total charge density g-space grids: -0.0000000452
Overlap energy of the core charge distribution: 0.00000115547205
Self energy of the core charge distribution: -2717.07931624724824
Core Hamiltonian energy: 791.89793298564041
Hartree energy: 525.61661856721150
Exchange-correlation energy: -301.15675350857356
Dispersion energy: -0.62672293943113
Total energy: -1701.34823998692877
Integrated absolute spin density : 0.0000000000
Ideal and single determinant S**2 : 0.000000 -0.000000
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1701.348226724029246
MD_VEL| Centre of mass motion (COM)
MD_VEL| VCOM [a.u.] 0.0000043233 0.0000065079 -0.0000011285
MD| ***************************************************************************
MD| Step number 9
MD| Time [fs] 9.000000
MD| Conserved quantity [hartree] -0.170112424974E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 36.930702 47.810296
MD| Energy drift per atom [K] -0.338677717386E-01 0.970858937867E-01
MD| Potential energy [hartree] -0.170134822672E+04 -0.170129070637E+04
MD| Kinetic energy [hartree] 0.222455825652E+00 0.170360016367E+00
MD| Temperature [K] 538.282835 412.225090
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 568
Spin 1
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Spin 2
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Number of orbital functions: 1304
Number of independent orbital functions: 1304
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 1.1 0.02033786 -1701.3660685663 -1.70E+03
2 Broy./Diag. 0.10E+00 1.7 0.03207358 -1701.2358642063 1.30E-01
3 Broy./Diag. 0.10E+00 1.7 0.01865517 -1701.4472369221 -2.11E-01
4 Broy./Diag. 0.10E+00 1.7 0.00431703 -1701.3504038947 9.68E-02
5 Broy./Diag. 0.10E+00 1.7 0.00206267 -1701.3786423555 -2.82E-02
6 Broy./Diag. 0.10E+00 1.8 0.00073884 -1701.3693021136 9.34E-03
7 Broy./Diag. 0.10E+00 1.8 0.00077593 -1701.3638879921 5.41E-03
8 Broy./Diag. 0.10E+00 1.8 0.00035613 -1701.3666807431 -2.79E-03
9 Broy./Diag. 0.10E+00 1.8 0.00015120 -1701.3662698319 4.11E-04
10 Broy./Diag. 0.10E+00 1.8 0.00012498 -1701.3676248966 -1.36E-03
11 Broy./Diag. 0.10E+00 1.8 0.00008339 -1701.3672731202 3.52E-04
12 Broy./Diag. 0.10E+00 1.8 0.00002144 -1701.3676887357 -4.16E-04
13 Broy./Diag. 0.10E+00 1.8 0.00002752 -1701.3678813453 -1.93E-04
14 Broy./Diag. 0.10E+00 1.8 0.00001535 -1701.3680226782 -1.41E-04
15 Broy./Diag. 0.10E+00 1.8 0.00000925 -1701.3679005548 1.22E-04
16 Broy./Diag. 0.10E+00 1.8 0.00000905 -1701.3679332454 -3.27E-05
17 Broy./Diag. 0.10E+00 1.8 0.00000607 -1701.3678839600 4.93E-05
18 Broy./Diag. 0.10E+00 1.8 0.00000063 -1701.3679210690 -3.71E-05
*** SCF run converged in 18 steps ***
Electronic density on regular grids: -560.0000000493 -0.0000000493
Core density on regular grids: 560.0000000002 0.0000000002
Total charge density on r-space grids: -0.0000000491
Total charge density g-space grids: -0.0000000491
Overlap energy of the core charge distribution: 0.00000144149879
Self energy of the core charge distribution: -2717.07931624724824
Core Hamiltonian energy: 791.97938100537453
Hartree energy: 525.55417046369712
Exchange-correlation energy: -301.19501800936007
Dispersion energy: -0.62713972297556
Total energy: -1701.36792106901362
Integrated absolute spin density : 0.0000000000
Ideal and single determinant S**2 : 0.000000 -0.000000
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1701.367915393985186
MD_VEL| Centre of mass motion (COM)
MD_VEL| VCOM [a.u.] 0.0000042947 0.0000068705 -0.0000015453
MD| ***************************************************************************
MD| Step number 10
MD| Time [fs] 10.000000
MD| Conserved quantity [hartree] -0.170112423177E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 35.220283 46.551295
MD| Energy drift per atom [K] 0.306248277169E-01 0.904397871797E-01
MD| Potential energy [hartree] -0.170136791539E+04 -0.170129842727E+04
MD| Kinetic energy [hartree] 0.238060370021E+00 0.177130051733E+00
MD| Temperature [K] 576.041606 428.606741
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 568
Spin 1
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Spin 2
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Number of orbital functions: 1304
Number of independent orbital functions: 1304
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 1.1 0.01785311 -1701.3867391774 -1.70E+03
2 Broy./Diag. 0.10E+00 1.7 0.03096980 -1701.2678678200 1.19E-01
3 Broy./Diag. 0.10E+00 1.7 0.01796781 -1701.4682192709 -2.00E-01
4 Broy./Diag. 0.10E+00 1.7 0.00422420 -1701.3751388164 9.31E-02
5 Broy./Diag. 0.10E+00 1.7 0.00201834 -1701.4020277147 -2.69E-02
6 Broy./Diag. 0.10E+00 1.8 0.00084628 -1701.3929749045 9.05E-03
7 Broy./Diag. 0.10E+00 1.8 0.00089124 -1701.3850007304 7.97E-03
8 Broy./Diag. 0.10E+00 1.8 0.00034118 -1701.3876786010 -2.68E-03
9 Broy./Diag. 0.10E+00 1.8 0.00022961 -1701.3863212342 1.36E-03
10 Broy./Diag. 0.10E+00 1.8 0.00009260 -1701.3881666808 -1.85E-03
11 Broy./Diag. 0.10E+00 1.8 0.00010828 -1701.3880983935 6.83E-05
12 Broy./Diag. 0.10E+00 1.8 0.00003291 -1701.3885434312 -4.45E-04
13 Broy./Diag. 0.10E+00 1.8 0.00001778 -1701.3887946455 -2.51E-04
14 Broy./Diag. 0.10E+00 1.8 0.00000698 -1701.3888803216 -8.57E-05
15 Broy./Diag. 0.10E+00 1.8 0.00000436 -1701.3888583650 2.20E-05
16 Broy./Diag. 0.10E+00 1.8 0.00000356 -1701.3888273394 3.10E-05
17 Broy./Diag. 0.10E+00 1.8 0.00000122 -1701.3888101554 1.72E-05
18 Broy./Diag. 0.10E+00 1.8 0.00000216 -1701.3888038240 6.33E-06
19 Broy./Diag. 0.10E+00 1.8 0.00000148 -1701.3888114961 -7.67E-06
20 Broy./Diag. 0.10E+00 1.8 0.00000162 -1701.3888009945 1.05E-05
21 Broy./Diag. 0.10E+00 1.8 0.00000089 -1701.3888101170 -9.12E-06
*** SCF run converged in 21 steps ***
Electronic density on regular grids: -560.0000000469 -0.0000000469
Core density on regular grids: 560.0000000000 0.0000000000
Total charge density on r-space grids: -0.0000000469
Total charge density g-space grids: -0.0000000469
Overlap energy of the core charge distribution: 0.00000166514934
Self energy of the core charge distribution: -2717.07931624724824
Core Hamiltonian energy: 792.06288938717887
Hartree energy: 525.48973699126725
Exchange-correlation energy: -301.23450495451448
Dispersion energy: -0.62761695881416
Total energy: -1701.38881011698118
Integrated absolute spin density : 0.0000000000
Ideal and single determinant S**2 : 0.000000 -0.000000
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1701.388812499945288
MD_VEL| Centre of mass motion (COM)
MD_VEL| VCOM [a.u.] 0.0000042256 0.0000072196 -0.0000020395
MD| ***************************************************************************
MD| Step number 11
MD| Time [fs] 11.000000
MD| Conserved quantity [hartree] -0.170112429834E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 40.533167 46.004192
MD| Energy drift per atom [K] -0.208258472855E+00 0.632853999039E-01
MD| Potential energy [hartree] -0.170138881250E+04 -0.170130664411E+04
MD| Kinetic energy [hartree] 0.258184742014E+00 0.184498659940E+00
MD| Temperature [K] 624.737134 446.436777
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 568
Spin 1
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Spin 2
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Number of orbital functions: 1304
Number of independent orbital functions: 1304
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 1.1 0.01525446 -1701.4076228360 -1.70E+03
2 Broy./Diag. 0.10E+00 1.7 0.03000195 -1701.3100320160 9.76E-02
3 Broy./Diag. 0.10E+00 1.7 0.01762408 -1701.4958357762 -1.86E-01
4 Broy./Diag. 0.10E+00 1.7 0.00461654 -1701.4019692125 9.39E-02
5 Broy./Diag. 0.10E+00 1.7 0.00195764 -1701.4233046541 -2.13E-02
6 Broy./Diag. 0.10E+00 1.8 0.00116412 -1701.4144115662 8.89E-03
7 Broy./Diag. 0.10E+00 1.8 0.00102324 -1701.4058627531 8.55E-03
8 Broy./Diag. 0.10E+00 1.8 0.00029518 -1701.4094629390 -3.60E-03
9 Broy./Diag. 0.10E+00 1.8 0.00018440 -1701.4076890735 1.77E-03
10 Broy./Diag. 0.10E+00 1.8 0.00009446 -1701.4087604442 -1.07E-03
11 Broy./Diag. 0.10E+00 1.8 0.00011024 -1701.4089023482 -1.42E-04
12 Broy./Diag. 0.10E+00 1.8 0.00004008 -1701.4097438759 -8.42E-04
13 Broy./Diag. 0.10E+00 1.8 0.00000989 -1701.4100095302 -2.66E-04
14 Broy./Diag. 0.10E+00 1.8 0.00002098 -1701.4099669274 4.26E-05
15 Broy./Diag. 0.10E+00 1.8 0.00001283 -1701.4100249721 -5.80E-05
16 Broy./Diag. 0.10E+00 1.8 0.00000505 -1701.4099541538 7.08E-05
17 Broy./Diag. 0.10E+00 1.8 0.00000223 -1701.4099864883 -3.23E-05
18 Broy./Diag. 0.10E+00 1.8 0.00000244 -1701.4099654235 2.11E-05
19 Broy./Diag. 0.10E+00 1.8 0.00000236 -1701.4099584919 6.93E-06
20 Broy./Diag. 0.10E+00 1.8 0.00000023 -1701.4099363366 2.22E-05
*** SCF run converged in 20 steps ***
Electronic density on regular grids: -560.0000000475 -0.0000000475
Core density on regular grids: 560.0000000000 0.0000000000
Total charge density on r-space grids: -0.0000000475
Total charge density g-space grids: -0.0000000475
Overlap energy of the core charge distribution: 0.00000175013824
Self energy of the core charge distribution: -2717.07931624724824
Core Hamiltonian energy: 792.12118364947833
Hartree energy: 525.44154833523498
Exchange-correlation energy: -301.26521477693052
Dispersion energy: -0.62813904730905
Total energy: -1701.40993633663629
Integrated absolute spin density : 0.0000000000
Ideal and single determinant S**2 : 0.000000 -0.000000
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1701.409944586298252
MD_VEL| Centre of mass motion (COM)
MD_VEL| VCOM [a.u.] 0.0000039986 0.0000073416 -0.0000025418
MD| ***************************************************************************
MD| Step number 12
MD| Time [fs] 12.000000
MD| Conserved quantity [hartree] -0.170112445521E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 38.747409 45.399460
MD| Energy drift per atom [K] -0.771152508159E+00 -0.625109243474E-02
MD| Potential energy [hartree] -0.170140994459E+04 -0.170131525248E+04
MD| Kinetic energy [hartree] 0.265678661955E+00 0.191263660108E+00
MD| Temperature [K] 642.870390 462.806245
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 568
Spin 1
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Spin 2
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Number of orbital functions: 1304
Number of independent orbital functions: 1304
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 1.1 0.01296740 -1701.4262457217 -1.70E+03
2 Broy./Diag. 0.10E+00 1.7 0.02889490 -1701.3611916297 6.51E-02
3 Broy./Diag. 0.10E+00 1.7 0.01754276 -1701.5281241902 -1.67E-01
4 Broy./Diag. 0.10E+00 1.7 0.00495834 -1701.4294131296 9.87E-02
5 Broy./Diag. 0.10E+00 1.7 0.00201812 -1701.4404762335 -1.11E-02
6 Broy./Diag. 0.10E+00 1.8 0.00153824 -1701.4313792669 9.10E-03
7 Broy./Diag. 0.10E+00 1.8 0.00107378 -1701.4238003425 7.58E-03
8 Broy./Diag. 0.10E+00 1.8 0.00024370 -1701.4297174197 -5.92E-03
9 Broy./Diag. 0.10E+00 1.8 0.00008808 -1701.4280642078 1.65E-03
10 Broy./Diag. 0.10E+00 1.8 0.00013179 -1701.4270209150 1.04E-03
11 Broy./Diag. 0.10E+00 1.8 0.00011769 -1701.4269223608 9.86E-05
12 Broy./Diag. 0.10E+00 1.8 0.00003866 -1701.4286607512 -1.74E-03
13 Broy./Diag. 0.10E+00 1.8 0.00005635 -1701.4286459522 1.48E-05
14 Broy./Diag. 0.10E+00 1.8 0.00002499 -1701.4288832003 -2.37E-04
15 Broy./Diag. 0.10E+00 1.8 0.00000564 -1701.4286845021 1.99E-04
16 Broy./Diag. 0.10E+00 1.8 0.00000583 -1701.4287200519 -3.55E-05
17 Broy./Diag. 0.10E+00 1.8 0.00000512 -1701.4287760703 -5.60E-05
18 Broy./Diag. 0.10E+00 1.8 0.00000239 -1701.4287332033 4.29E-05
19 Broy./Diag. 0.10E+00 1.8 0.00000273 -1701.4287323469 8.56E-07
20 Broy./Diag. 0.10E+00 1.8 0.00000166 -1701.4287018816 3.05E-05
21 Broy./Diag. 0.10E+00 1.8 0.00000030 -1701.4287115579 -9.68E-06
*** SCF run converged in 21 steps ***
Electronic density on regular grids: -560.0000000465 -0.0000000465
Core density on regular grids: 560.0000000000 -0.0000000000
Total charge density on r-space grids: -0.0000000466
Total charge density g-space grids: -0.0000000466
Overlap energy of the core charge distribution: 0.00000178859851
Self energy of the core charge distribution: -2717.07931624724824
Core Hamiltonian energy: 792.13371357340861
Hartree energy: 525.42456699955926
Exchange-correlation energy: -301.27899715147566
Dispersion energy: -0.62868052069806
Total energy: -1701.42871155785565
Integrated absolute spin density : 0.0000000000
Ideal and single determinant S**2 : 0.000000 -0.000000
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1701.428717600235586
MD_VEL| Centre of mass motion (COM)
MD_VEL| VCOM [a.u.] 0.0000038023 0.0000075748 -0.0000031663
MD| ***************************************************************************
MD| Step number 13
MD| Time [fs] 13.000000
MD| Conserved quantity [hartree] -0.170112455161E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 40.524594 45.024470
MD| Energy drift per atom [K] -0.111707199548E+01 -0.916988542077E-01
MD| Potential energy [hartree] -0.170142871760E+04 -0.170132398057E+04
MD| Kinetic energy [hartree] 0.281896714833E+00 0.198235433548E+00
MD| Temperature [K] 682.113685 479.676048
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 568
Spin 1
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Spin 2
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Number of orbital functions: 1304
Number of independent orbital functions: 1304
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 1.1 0.01243673 -1701.4415759851 -1.70E+03
2 Broy./Diag. 0.10E+00 1.7 0.02858493 -1701.4193559352 2.22E-02
3 Broy./Diag. 0.10E+00 1.7 0.01884253 -1701.5648596051 -1.46E-01
4 Broy./Diag. 0.10E+00 1.7 0.00544348 -1701.4566095738 1.08E-01
5 Broy./Diag. 0.10E+00 1.7 0.00188155 -1701.4520050898 4.60E-03
6 Broy./Diag. 0.10E+00 1.8 0.00207908 -1701.4425862129 9.42E-03
7 Broy./Diag. 0.10E+00 1.8 0.00106650 -1701.4366108881 5.98E-03
8 Broy./Diag. 0.10E+00 1.8 0.00035604 -1701.4471521157 -1.05E-02
9 Broy./Diag. 0.10E+00 1.8 0.00022145 -1701.4460009239 1.15E-03
10 Broy./Diag. 0.10E+00 1.8 0.00022737 -1701.4428458578 3.16E-03
11 Broy./Diag. 0.10E+00 1.8 0.00023971 -1701.4411500627 1.70E-03
12 Broy./Diag. 0.10E+00 1.8 0.00014356 -1701.4444661622 -3.32E-03
13 Broy./Diag. 0.10E+00 1.8 0.00007262 -1701.4439299799 5.36E-04
14 Broy./Diag. 0.10E+00 1.8 0.00002557 -1701.4445374092 -6.07E-04
15 Broy./Diag. 0.10E+00 1.8 0.00000875 -1701.4442766455 2.61E-04
16 Broy./Diag. 0.10E+00 1.8 0.00000862 -1701.4442869493 -1.03E-05
17 Broy./Diag. 0.10E+00 1.8 0.00000909 -1701.4443473878 -6.04E-05
18 Broy./Diag. 0.10E+00 1.8 0.00000575 -1701.4442768441 7.05E-05
19 Broy./Diag. 0.10E+00 1.8 0.00000626 -1701.4442979957 -2.12E-05
20 Broy./Diag. 0.10E+00 1.8 0.00000251 -1701.4442631330 3.49E-05
21 Broy./Diag. 0.10E+00 1.8 0.00000179 -1701.4442759607 -1.28E-05
22 Broy./Diag. 0.10E+00 1.8 0.00000082 -1701.4442833282 -7.37E-06
*** SCF run converged in 22 steps ***
Electronic density on regular grids: -560.0000000518 -0.0000000518
Core density on regular grids: 560.0000000002 0.0000000002
Total charge density on r-space grids: -0.0000000516
Total charge density g-space grids: -0.0000000516
Overlap energy of the core charge distribution: 0.00000179899890
Self energy of the core charge distribution: -2717.07931624724824
Core Hamiltonian energy: 792.08955530326375
Hartree energy: 525.44657171498704
Exchange-correlation energy: -301.27185020564536
Dispersion energy: -0.62924569252826
Total energy: -1701.44428332817256
Integrated absolute spin density : 0.0000000000
Ideal and single determinant S**2 : 0.000000 -0.000000
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1701.444278695036928
MD_VEL| Centre of mass motion (COM)
MD_VEL| VCOM [a.u.] 0.0000035543 0.0000077672 -0.0000038519
MD| ***************************************************************************
MD| Step number 14
MD| Time [fs] 14.000000
MD| Conserved quantity [hartree] -0.170112453622E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 42.222907 44.824359
MD| Energy drift per atom [K] -0.106186509951E+01 -0.160996443158E+00
MD| Potential energy [hartree] -0.170144427870E+04 -0.170133257329E+04
MD| Kinetic energy [hartree] 0.293432984287E+00 0.205035258601E+00
MD| Temperature [K] 710.028332 496.129782
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 568
Spin 1
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Spin 2
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Number of orbital functions: 1304
Number of independent orbital functions: 1304
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 1.1 0.01328043 -1701.4538621153 -1.70E+03
2 Broy./Diag. 0.10E+00 1.7 0.02924906 -1701.4736147495 -1.98E-02
3 Broy./Diag. 0.10E+00 1.7 0.02090407 -1701.5986545805 -1.25E-01
4 Broy./Diag. 0.10E+00 1.7 0.00629704 -1701.4787611187 1.20E-01
5 Broy./Diag. 0.10E+00 1.7 0.00205329 -1701.4599165122 1.88E-02
6 Broy./Diag. 0.10E+00 1.8 0.00285234 -1701.4535823843 6.33E-03
7 Broy./Diag. 0.10E+00 1.8 0.00089792 -1701.4465858219 7.00E-03
8 Broy./Diag. 0.10E+00 1.8 0.00077739 -1701.4593373278 -1.28E-02
9 Broy./Diag. 0.10E+00 1.8 0.00025606 -1701.4598133062 -4.76E-04
10 Broy./Diag. 0.10E+00 1.8 0.00030346 -1701.4562420445 3.57E-03
11 Broy./Diag. 0.10E+00 1.8 0.00027015 -1701.4525903872 3.65E-03
12 Broy./Diag. 0.10E+00 1.8 0.00016667 -1701.4566141319 -4.02E-03
13 Broy./Diag. 0.10E+00 1.8 0.00008890 -1701.4560551947 5.59E-04
14 Broy./Diag. 0.10E+00 1.8 0.00003211 -1701.4569361827 -8.81E-04
15 Broy./Diag. 0.10E+00 1.8 0.00001143 -1701.4566545768 2.82E-04
16 Broy./Diag. 0.10E+00 1.8 0.00001122 -1701.4566626185 -8.04E-06
17 Broy./Diag. 0.10E+00 1.8 0.00000960 -1701.4567133426 -5.07E-05
18 Broy./Diag. 0.10E+00 1.8 0.00000884 -1701.4566597567 5.36E-05
19 Broy./Diag. 0.10E+00 1.8 0.00001017 -1701.4567022944 -4.25E-05
20 Broy./Diag. 0.10E+00 1.8 0.00000452 -1701.4566475022 5.48E-05
21 Broy./Diag. 0.10E+00 1.8 0.00000254 -1701.4566596132 -1.21E-05
22 Broy./Diag. 0.10E+00 1.8 0.00000172 -1701.4566693696 -9.76E-06
23 Broy./Diag. 0.10E+00 1.8 0.00000214 -1701.4566617472 7.62E-06
24 Broy./Diag. 0.10E+00 1.8 0.00000121 -1701.4566795745 -1.78E-05
25 Broy./Diag. 0.10E+00 1.8 0.00000156 -1701.4566782250 1.35E-06
26 Broy./Diag. 0.10E+00 1.8 0.00000054 -1701.4566873721 -9.15E-06
*** SCF run converged in 26 steps ***
Electronic density on regular grids: -560.0000000416 -0.0000000416
Core density on regular grids: 559.9999999997 -0.0000000003
Total charge density on r-space grids: -0.0000000419
Total charge density g-space grids: -0.0000000419
Overlap energy of the core charge distribution: 0.00000169406821
Self energy of the core charge distribution: -2717.07931624724824
Core Hamiltonian energy: 791.98749659904047
Hartree energy: 525.50828314828129
Exchange-correlation energy: -301.24333342342129
Dispersion energy: -0.62981914279598
Total energy: -1701.45668737207575
Integrated absolute spin density : 0.0000000000
Ideal and single determinant S**2 : 0.000000 -0.000000
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1701.456673886475755
MD_VEL| Centre of mass motion (COM)
MD_VEL| VCOM [a.u.] 0.0000031970 0.0000077907 -0.0000045180
MD| ***************************************************************************
MD| Step number 15
MD| Time [fs] 15.000000
MD| Conserved quantity [hartree] -0.170112452076E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 49.281171 45.121479
MD| Energy drift per atom [K] -0.100635898838E+01 -0.217353946173E+00
MD| Potential energy [hartree] -0.170145667389E+04 -0.170134084666E+04
MD| Kinetic energy [hartree] 0.289898668176E+00 0.210692819239E+00
MD| Temperature [K] 701.476244 509.819546
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 568
Spin 1
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Spin 2
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Number of orbital functions: 1304
Number of independent orbital functions: 1304
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 1.1 0.01376105 -1701.4639213475 -1.70E+03
2 Broy./Diag. 0.10E+00 1.7 0.03178060 -1701.5240196517 -6.01E-02
3 Broy./Diag. 0.10E+00 1.7 0.02413259 -1701.6307556256 -1.07E-01
4 Broy./Diag. 0.10E+00 1.8 0.00650850 -1701.5001863890 1.31E-01
5 Broy./Diag. 0.10E+00 1.7 0.00341742 -1701.4638031203 3.64E-02
6 Broy./Diag. 0.10E+00 1.8 0.00395474 -1701.4639689753 -1.66E-04
7 Broy./Diag. 0.10E+00 1.8 0.00064937 -1701.4538421389 1.01E-02
8 Broy./Diag. 0.10E+00 1.8 0.00140775 -1701.4668322045 -1.30E-02
9 Broy./Diag. 0.10E+00 1.8 0.00024280 -1701.4704942394 -3.66E-03
10 Broy./Diag. 0.10E+00 1.8 0.00037740 -1701.4679161839 2.58E-03
11 Broy./Diag. 0.10E+00 1.8 0.00020281 -1701.4625948485 5.32E-03
12 Broy./Diag. 0.10E+00 1.8 0.00018256 -1701.4660899408 -3.50E-03
13 Broy./Diag. 0.10E+00 1.8 0.00010597 -1701.4658438833 2.46E-04
14 Broy./Diag. 0.10E+00 1.8 0.00001994 -1701.4669524032 -1.11E-03
15 Broy./Diag. 0.10E+00 1.8 0.00002093 -1701.4668111152 1.41E-04
16 Broy./Diag. 0.10E+00 1.8 0.00001362 -1701.4667914544 1.97E-05
17 Broy./Diag. 0.10E+00 1.8 0.00001081 -1701.4668095532 -1.81E-05
18 Broy./Diag. 0.10E+00 1.8 0.00001346 -1701.4667678265 4.17E-05
19 Broy./Diag. 0.10E+00 1.8 0.00001363 -1701.4668431542 -7.53E-05
20 Broy./Diag. 0.10E+00 1.8 0.00000524 -1701.4667713912 7.18E-05
21 Broy./Diag. 0.10E+00 1.8 0.00000325 -1701.4667777212 -6.33E-06
22 Broy./Diag. 0.10E+00 1.8 0.00000314 -1701.4667784747 -7.53E-07
23 Broy./Diag. 0.10E+00 1.8 0.00000300 -1701.4667624841 1.60E-05
24 Broy./Diag. 0.10E+00 1.8 0.00000214 -1701.4667834538 -2.10E-05
25 Broy./Diag. 0.10E+00 1.8 0.00000272 -1701.4667834961 -4.23E-08
26 Broy./Diag. 0.10E+00 1.8 0.00000098 -1701.4668042103 -2.07E-05
*** SCF run converged in 26 steps ***
Electronic density on regular grids: -560.0000000501 -0.0000000501
Core density on regular grids: 560.0000000000 0.0000000000
Total charge density on r-space grids: -0.0000000500
Total charge density g-space grids: -0.0000000500
Overlap energy of the core charge distribution: 0.00000144975656
Self energy of the core charge distribution: -2717.07931624724824
Core Hamiltonian energy: 791.83829016963705
Hartree energy: 525.60227621700790
Exchange-correlation energy: -301.19764869198195
Dispersion energy: -0.63040710745500
Total energy: -1701.46680421028395
Integrated absolute spin density : 0.0000000000
Ideal and single determinant S**2 : 0.000000 -0.000000
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1701.466791822419054
MD_VEL| Centre of mass motion (COM)
MD_VEL| VCOM [a.u.] 0.0000028948 0.0000080218 -0.0000053593
MD| ***************************************************************************
MD| Step number 16
MD| Time [fs] 16.000000
MD| Conserved quantity [hartree] -0.170112456052E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 49.355578 45.386111
MD| Energy drift per atom [K] -0.114905316452E+01 -0.275585147320E+00
MD| Potential energy [hartree] -0.170146679182E+04 -0.170134871824E+04
MD| Kinetic energy [hartree] 0.300126816657E+00 0.216282444078E+00
MD| Temperature [K] 726.225593 523.344924
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 568
Spin 1
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Spin 2
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Number of orbital functions: 1304
Number of independent orbital functions: 1304
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 1.1 0.01371508 -1701.4717485647 -1.70E+03
2 Broy./Diag. 0.10E+00 1.7 0.04126412 -1701.5613226539 -8.96E-02
3 Broy./Diag. 0.10E+00 1.7 0.03665057 -1701.6799477466 -1.19E-01
4 Broy./Diag. 0.10E+00 1.7 0.00715850 -1701.5196665114 1.60E-01
5 Broy./Diag. 0.10E+00 1.8 0.00597003 -1701.4622539506 5.74E-02
6 Broy./Diag. 0.10E+00 1.8 0.00248871 -1701.4749526777 -1.27E-02
7 Broy./Diag. 0.10E+00 1.8 0.00196377 -1701.4647854301 1.02E-02
8 Broy./Diag. 0.10E+00 1.8 0.00221224 -1701.4704967878 -5.71E-03
9 Broy./Diag. 0.10E+00 1.8 0.00060895 -1701.4765658446 -6.07E-03
10 Broy./Diag. 0.10E+00 1.8 0.00024484 -1701.4766228143 -5.70E-05
11 Broy./Diag. 0.10E+00 1.8 0.00013745 -1701.4727625490 3.86E-03
12 Broy./Diag. 0.10E+00 1.8 0.00005659 -1701.4730037033 -2.41E-04
13 Broy./Diag. 0.10E+00 1.8 0.00012565 -1701.4732417468 -2.38E-04
14 Broy./Diag. 0.10E+00 1.8 0.00012316 -1701.4746192679 -1.38E-03
15 Broy./Diag. 0.10E+00 1.8 0.00010226 -1701.4741428706 4.76E-04
16 Broy./Diag. 0.10E+00 1.8 0.00002251 -1701.4749569768 -8.14E-04
17 Broy./Diag. 0.10E+00 1.8 0.00001627 -1701.4748776852 7.93E-05
18 Broy./Diag. 0.10E+00 1.8 0.00000716 -1701.4747062581 1.71E-04
19 Broy./Diag. 0.10E+00 1.8 0.00000474 -1701.4746829235 2.33E-05
20 Broy./Diag. 0.10E+00 1.8 0.00000868 -1701.4746743318 8.59E-06
21 Broy./Diag. 0.10E+00 1.8 0.00000617 -1701.4747230884 -4.88E-05
22 Broy./Diag. 0.10E+00 1.8 0.00000478 -1701.4746709433 5.21E-05
23 Broy./Diag. 0.10E+00 1.8 0.00000235 -1701.4746676284 3.31E-06
24 Broy./Diag. 0.10E+00 1.8 0.00000171 -1701.4746403493 2.73E-05
25 Broy./Diag. 0.10E+00 1.8 0.00000090 -1701.4746291757 1.12E-05
*** SCF run converged in 25 steps ***
Electronic density on regular grids: -560.0000000496 -0.0000000496
Core density on regular grids: 560.0000000000 0.0000000000
Total charge density on r-space grids: -0.0000000496
Total charge density g-space grids: -0.0000000496
Overlap energy of the core charge distribution: 0.00000115485170
Self energy of the core charge distribution: -2717.07931624724824
Core Hamiltonian energy: 791.66654669105492
Hartree energy: 525.71265201710958
Exchange-correlation energy: -301.14350204493189
Dispersion energy: -0.63101074649662
Total energy: -1701.47462917566054
Integrated absolute spin density : 0.0000000000
Ideal and single determinant S**2 : 0.000000 -0.000000
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1701.474636447016792
MD_VEL| Centre of mass motion (COM)
MD_VEL| VCOM [a.u.] 0.0000024934 0.0000080721 -0.0000061334
MD| ***************************************************************************
MD| Step number 17
MD| Time [fs] 17.000000
MD| Conserved quantity [hartree] -0.170112462717E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 47.596491 45.516133
MD| Energy drift per atom [K] -0.138822231750E+01 -0.341034392624E+00
MD| Potential energy [hartree] -0.170147463645E+04 -0.170135612519E+04
MD| Kinetic energy [hartree] 0.295217360742E+00 0.220925674470E+00
MD| Temperature [K] 714.346039 534.580284
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 568
Spin 1
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Spin 2
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Number of orbital functions: 1304
Number of independent orbital functions: 1304
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 1.1 0.01339979 -1701.4770216899 -1.70E+03
2 Broy./Diag. 0.10E+00 1.7 0.20084015 -1701.5925028201 -1.15E-01
3 Broy./Diag. 0.10E+00 1.7 0.19824926 -1702.3386199609 -7.46E-01
4 Broy./Diag. 0.10E+00 1.7 0.00578746 -1701.5163692881 8.22E-01
5 Broy./Diag. 0.10E+00 1.8 0.00879701 -1701.5069882178 9.38E-03
6 Broy./Diag. 0.10E+00 1.8 0.01852427 -1701.4999729313 7.02E-03
7 Broy./Diag. 0.10E+00 1.8 0.01713434 -1701.4991242222 8.49E-04
8 Broy./Diag. 0.10E+00 1.8 0.00236800 -1701.4634050412 3.57E-02
9 Broy./Diag. 0.10E+00 1.8 0.00207323 -1701.4730186925 -9.61E-03
10 Broy./Diag. 0.10E+00 1.8 0.00140065 -1701.4853670691 -1.23E-02
11 Broy./Diag. 0.10E+00 1.8 0.00047455 -1701.4820367854 3.33E-03
12 Broy./Diag. 0.10E+00 1.8 0.00029360 -1701.4775378833 4.50E-03
13 Broy./Diag. 0.10E+00 1.8 0.00043396 -1701.4787165462 -1.18E-03
14 Broy./Diag. 0.10E+00 1.8 0.00011808 -1701.4776608607 1.06E-03
15 Broy./Diag. 0.10E+00 1.8 0.00003992 -1701.4794026934 -1.74E-03
16 Broy./Diag. 0.10E+00 1.8 0.00007483 -1701.4800841580 -6.81E-04
17 Broy./Diag. 0.10E+00 1.8 0.00006141 -1701.4800850897 -9.32E-07
18 Broy./Diag. 0.10E+00 1.8 0.00003621 -1701.4802058453 -1.21E-04
19 Broy./Diag. 0.10E+00 1.8 0.00005508 -1701.4799678954 2.38E-04
20 Broy./Diag. 0.10E+00 1.8 0.00003182 -1701.4801966789 -2.29E-04
21 Broy./Diag. 0.10E+00 1.8 0.00000441 -1701.4800314921 1.65E-04
22 Broy./Diag. 0.10E+00 1.8 0.00000377 -1701.4800349887 -3.50E-06
23 Broy./Diag. 0.10E+00 1.8 0.00000631 -1701.4800424474 -7.46E-06
24 Broy./Diag. 0.10E+00 1.8 0.00000370 -1701.4800035717 3.89E-05
25 Broy./Diag. 0.10E+00 1.8 0.00000402 -1701.4800021476 1.42E-06
26 Broy./Diag. 0.10E+00 1.8 0.00000356 -1701.4799805271 2.16E-05
27 Broy./Diag. 0.10E+00 1.8 0.00000196 -1701.4799935454 -1.30E-05
28 Broy./Diag. 0.10E+00 1.8 0.00000025 -1701.4799902798 3.27E-06
*** SCF run converged in 28 steps ***
Electronic density on regular grids: -560.0000000507 -0.0000000507
Core density on regular grids: 560.0000000000 0.0000000000
Total charge density on r-space grids: -0.0000000507
Total charge density g-space grids: -0.0000000507
Overlap energy of the core charge distribution: 0.00000090551436
Self energy of the core charge distribution: -2717.07931624724824
Core Hamiltonian energy: 791.49899205057113
Hartree energy: 525.82229986579864
Exchange-correlation energy: -301.09032398503069
Dispersion energy: -0.63164286942892
Total energy: -1701.47999027982382
Integrated absolute spin density : 0.0000000001
Ideal and single determinant S**2 : 0.000000 -0.000000
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1701.479988561728760
MD_VEL| Centre of mass motion (COM)
MD_VEL| VCOM [a.u.] 0.0000021329 0.0000083431 -0.0000071135
MD| ***************************************************************************
MD| Step number 18
MD| Time [fs] 18.000000
MD| Conserved quantity [hartree] -0.170112465049E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 52.946788 45.928947
MD| Energy drift per atom [K] -0.147190523810E+01 -0.403860550706E+00
MD| Potential energy [hartree] -0.170147998856E+04 -0.170136300649E+04
MD| Kinetic energy [hartree] 0.304767220957E+00 0.225583538164E+00
MD| Temperature [K] 737.454114 545.851052
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 568
Spin 1
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Spin 2
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Number of orbital functions: 1304
Number of independent orbital functions: 1304
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 1.1 0.01329867 -1701.4799769196 -1.70E+03
2 Broy./Diag. 0.10E+00 1.7 0.21528090 -1701.6148087546 -1.35E-01
3 Broy./Diag. 0.10E+00 1.7 0.20804129 -1702.4628429879 -8.48E-01
4 Broy./Diag. 0.10E+00 1.7 0.02741281 -1701.5394905562 9.23E-01
5 Broy./Diag. 0.10E+00 1.8 0.04229866 -1701.5415574145 -2.07E-03
6 Broy./Diag. 0.10E+00 1.8 0.17106554 -1701.5577206023 -1.62E-02
7 Broy./Diag. 0.10E+00 1.8 0.17635190 -1702.1818758703 -6.24E-01
8 Broy./Diag. 0.10E+00 1.8 0.00564576 -1701.4503342256 7.32E-01
9 Broy./Diag. 0.10E+00 1.8 0.00440030 -1701.4575956518 -7.26E-03
10 Broy./Diag. 0.10E+00 1.8 0.01600491 -1701.4681164416 -1.05E-02
11 Broy./Diag. 0.10E+00 1.8 0.01154507 -1701.5004266280 -3.23E-02
12 Broy./Diag. 0.10E+00 1.8 0.00173712 -1701.4744526617 2.60E-02
13 Broy./Diag. 0.10E+00 1.8 0.00343329 -1701.4837039335 -9.25E-03
14 Broy./Diag. 0.10E+00 1.8 0.00613942 -1701.4849072105 -1.20E-03
15 Broy./Diag. 0.10E+00 1.8 0.00319602 -1701.4818028147 3.10E-03
16 Broy./Diag. 0.10E+00 1.8 0.00204311 -1701.4825417552 -7.39E-04
17 Broy./Diag. 0.10E+00 1.8 0.00242580 -1701.4818452197 6.97E-04
18 Broy./Diag. 0.10E+00 1.8 0.00116249 -1701.4838862037 -2.04E-03
19 Broy./Diag. 0.10E+00 1.8 0.00037594 -1701.4822710368 1.62E-03
20 Broy./Diag. 0.10E+00 1.8 0.00010894 -1701.4833292902 -1.06E-03
21 Broy./Diag. 0.10E+00 1.8 0.00007898 -1701.4831227691 2.07E-04
22 Broy./Diag. 0.10E+00 1.8 0.00010298 -1701.4830217121 1.01E-04
23 Broy./Diag. 0.10E+00 1.8 0.00005499 -1701.4830197262 1.99E-06
24 Broy./Diag. 0.10E+00 1.8 0.00009229 -1701.4829626826 5.70E-05
25 Broy./Diag. 0.10E+00 1.8 0.00007858 -1701.4830891735 -1.26E-04
26 Broy./Diag. 0.10E+00 1.8 0.00001286 -1701.4829633986 1.26E-04
27 Broy./Diag. 0.10E+00 1.8 0.00001438 -1701.4830552349 -9.18E-05
28 Broy./Diag. 0.10E+00 1.8 0.00001174 -1701.4830041391 5.11E-05
29 Broy./Diag. 0.10E+00 1.8 0.00000181 -1701.4829914301 1.27E-05
30 Broy./Diag. 0.10E+00 1.8 0.00000816 -1701.4829812479 1.02E-05
31 Broy./Diag. 0.10E+00 1.8 0.00001060 -1701.4829719802 9.27E-06
32 Broy./Diag. 0.10E+00 1.8 0.00000509 -1701.4829764152 -4.43E-06
33 Broy./Diag. 0.10E+00 1.8 0.00000478 -1701.4829650738 1.13E-05
34 Broy./Diag. 0.10E+00 1.8 0.00000403 -1701.4829721175 -7.04E-06
35 Broy./Diag. 0.10E+00 1.8 0.00000161 -1701.4829620391 1.01E-05
36 Broy./Diag. 0.10E+00 1.8 0.00000087 -1701.4829615658 4.73E-07
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -560.0000000501 -0.0000000501
Core density on regular grids: 559.9999999999 -0.0000000001
Total charge density on r-space grids: -0.0000000502
Total charge density g-space grids: -0.0000000502
Overlap energy of the core charge distribution: 0.00000074928385
Self energy of the core charge distribution: -2717.07931624724824
Core Hamiltonian energy: 791.36594934727827
Hartree energy: 525.91135326239169
Exchange-correlation energy: -301.04865573847161
Dispersion energy: -0.63229293908170
Total energy: -1701.48296156584752
Integrated absolute spin density : 0.0000355967
Ideal and single determinant S**2 : 0.000000 0.000000
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1701.482959132447604
MD_VEL| Centre of mass motion (COM)
MD_VEL| VCOM [a.u.] 0.0000016854 0.0000084241 -0.0000079801
MD| ***************************************************************************
MD| Step number 19
MD| Time [fs] 19.000000
MD| Conserved quantity [hartree] -0.170112462387E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 67.139536 47.045294
MD| Energy drift per atom [K] -0.137637529394E+01 -0.455045537192E+00
MD| Potential energy [hartree] -0.170148295913E+04 -0.170136931978E+04
MD| Kinetic energy [hartree] 0.298951829670E+00 0.229445027190E+00
MD| Temperature [K] 723.382443 555.194810
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 568
Spin 1
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Spin 2
Number of electrons: 280
Number of occupied orbitals: 280
Number of molecular orbitals: 380
Number of orbital functions: 1304
Number of independent orbital functions: 1304
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 1.1 0.02421614 -1701.4815887252 -1.70E+03
2 Broy./Diag. 0.10E+00 1.7 0.17133231 -1701.6438177695 -1.62E-01
3 Broy./Diag. 0.10E+00 1.7 0.17489976 -1702.2289788101 -5.85E-01
4 Broy./Diag. 0.10E+00 1.8 0.06433482 -1701.4679205625 7.61E-01
5 Broy./Diag. 0.10E+00 1.8 0.17015764 -1701.7238721338 -2.56E-01
6 Broy./Diag. 0.10E+00 1.8 0.19699261 -1702.3802945722 -6.56E-01
7 Broy./Diag. 0.10E+00 1.8 0.19708469 -1701.4803223227 9.00E-01
8 Broy./Diag. 0.10E+00 1.8 0.19944875 -1702.3527593707 -8.72E-01
9 Broy./Diag. 0.10E+00 1.8 0.00651582 -1701.4475135971 9.05E-01
10 Broy./Diag. 0.10E+00 1.8 0.02013646 -1701.4705969645 -2.31E-02
11 Broy./Diag. 0.10E+00 1.8 0.20322083 -1701.4726136574 -2.02E-03
12 Broy./Diag. 0.10E+00 1.8 0.19881924 -1702.3421834813 -8.70E-01
13 Broy./Diag. 0.10E+00 1.8 0.00122322 -1701.4568944499 8.85E-01
14 Broy./Diag. 0.10E+00 1.8 0.01120260 -1701.4605290668 -3.63E-03
15 Broy./Diag. 0.10E+00 1.8 0.01044890 -1701.4567043251 3.82E-03
16 Broy./Diag. 0.10E+00 1.8 0.00206758 -1701.4585048666 -1.80E-03
17 Broy./Diag. 0.10E+00 1.8 0.19930029 -1701.4545797780 3.93E-03
18 Broy./Diag. 0.10E+00 1.8 0.20244698 -1702.3443713096 -8.90E-01
19 Broy./Diag. 0.10E+00 1.8 0.00156276 -1701.4411441577 9.03E-01
20 Broy./Diag. 0.10E+00 1.8 0.00173997 -1701.4514553663 -1.03E-02
21 Broy./Diag. 0.10E+00 1.8 0.00050693 -1701.4555264087 -4.07E-03
22 Broy./Diag. 0.10E+00 1.8 0.00064397 -1701.4558733822 -3.47E-04
23 Broy./Diag. 0.10E+00 1.8 0.19932758 -1701.4600492971 -4.18E-03
24 Broy./Diag. 0.10E+00 1.8 0.20211831 -1702.3469666680 -8.87E-01
25 Broy./Diag. 0.10E+00 1.8 0.00177051 -1701.4398849353 9.07E-01
26 Broy./Diag. 0.10E+00 1.8 0.00400725 -1701.4518305750 -1.19E-02
27 Broy./Diag. 0.10E+00 1.8 0.00291511 -1701.4583836788 -6.55E-03
28 Broy./Diag. 0.10E+00 1.8 0.00077673 -1701.4560909956 2.29E-03
29 Broy./Diag. 0.10E+00 1.8 0.19942507 -1701.4598231623 -3.73E-03
30 Broy./Diag. 0.10E+00 1.8 0.20220267 -1702.3506911647 -8.91E-01
31 Broy./Diag. 0.10E+00 1.8 0.00197827 -1701.4393000817 9.11E-01
32 Broy./Diag. 0.10E+00 1.8 0.00189782 -1701.4511269844 -1.18E-02
33 Broy./Diag. 0.10E+00 1.8 0.00114123 -1701.4560155267 -4.89E-03
34 Broy./Diag. 0.10E+00 1.8 0.00068182 -1701.4550847735 9.31E-04
35 Broy./Diag. 0.10E+00 1.8 0.19961242 -1701.4589946613 -3.91E-03
36 Broy./Diag. 0.10E+00 1.8 0.20259576 -1702.3491685568 -8.90E-01
37 Broy./Diag. 0.10E+00 1.8 0.00193754 -1701.4376281259 9.12E-01
38 Broy./Diag. 0.10E+00 1.8 0.00291136 -1701.4504938443 -1.29E-02
39 Broy./Diag. 0.10E+00 1.8 0.00177208 -1701.4564103783 -5.92E-03
40 Broy./Diag. 0.10E+00 1.8 0.00085558 -1701.4549236487 1.49E-03
41 Broy./Diag. 0.10E+00 1.8 0.19954706 -1701.4581244766 -3.20E-03
42 Broy./Diag. 0.10E+00 1.8 0.20276784 -1702.3500423733 -8.92E-01
43 Broy./Diag. 0.10E+00 1.8 0.00223652 -1701.4360927025 9.14E-01
44 Broy./Diag. 0.10E+00 1.8 0.00257854 -1701.4488230253 -1.27E-02
45 Broy./Diag. 0.10E+00 1.8 0.00179295 -1701.4553141053 -6.49E-03
46 Broy./Diag. 0.10E+00 1.8 0.00059066 -1701.4532148289 2.10E-03
47 Broy./Diag. 0.10E+00 1.8 0.19994031 -1701.4567604832 -3.55E-03
48 Broy./Diag. 0.10E+00 1.8 0.20285794 -1702.3493964964 -8.93E-01
49 Broy./Diag. 0.10E+00 1.8 0.00190697 -1701.4364088360 9.13E-01
50 Broy./Diag. 0.10E+00 1.8 0.00344414 -1701.4487746237 -1.24E-02
51 Broy./Diag. 0.10E+00 1.8 0.00243195 -1701.4557265328 -6.95E-03
52 Broy./Diag. 0.10E+00 1.8 0.00077426 -1701.4530588825 2.67E-03
53 Broy./Diag. 0.10E+00 1.8 0.19976727 -1701.4558681926 -2.81E-03
54 Broy./Diag. 0.10E+00 1.8 0.20302823 -1702.3499398300 -8.94E-01
55 Broy./Diag. 0.10E+00 1.8 0.00256504 -1701.4349314809 9.15E-01
56 Broy./Diag. 0.10E+00 1.8 0.00212364 -1701.4482311805 -1.33E-02
57 Broy./Diag. 0.10E+00 1.8 0.00152585 -1701.4536316959 -5.40E-03
58 Broy./Diag. 0.10E+00 1.8 0.00059842 -1701.4519537280 1.68E-03
59 Broy./Diag. 0.10E+00 1.8 0.20021915 -1701.4553005506 -3.35E-03
60 Broy./Diag. 0.10E+00 1.8 0.20294330 -1702.3492045608 -8.94E-01
61 Broy./Diag. 0.10E+00 1.8 0.00201005 -1701.4347034957 9.15E-01
62 Broy./Diag. 0.10E+00 1.8 0.00268630 -1701.4474722432 -1.28E-02
63 Broy./Diag. 0.10E+00 1.8 0.00161338 -1701.4534427968 -5.97E-03
64 Broy./Diag. 0.10E+00 1.8 0.00091330 -1701.4517367913 1.71E-03
65 Broy./Diag. 0.10E+00 1.8 0.19984400 -1701.4545832546 -2.85E-03
66 Broy./Diag. 0.10E+00 1.8 0.20353286 -1702.3498187089 -8.95E-01
67 Broy./Diag. 0.10E+00 1.8 0.00281677 -1701.4322948241 9.18E-01
68 Broy./Diag. 0.10E+00 1.8 0.00243152 -1701.4464501993 -1.42E-02
69 Broy./Diag. 0.10E+00 1.8 0.00175859 -1701.4529122739 -6.46E-03
70 Broy./Diag. 0.10E+00 1.8 0.00063427 -1701.4505034809 2.41E-03
71 Broy./Diag. 0.10E+00 1.8 0.20037110 -1701.4537401748 -3.24E-03
72 Broy./Diag. 0.10E+00 1.8 0.20386138 -1702.3490868919 -8.95E-01
73 Broy./Diag. 0.10E+00 1.8 0.00196138 -1701.4334470645 9.16E-01
74 Broy./Diag. 0.10E+00 1.8 0.00272342 -1701.4459367240 -1.25E-02
75 Broy./Diag. 0.10E+00 1.8 0.00179369 -1701.4522728859 -6.34E-03
76 Broy./Diag. 0.10E+00 1.8 0.00083716 -1701.4501303757 2.14E-03
77 Broy./Diag. 0.10E+00 1.8 0.20033606 -1701.4528604086 -2.73E-03
78 Broy./Diag. 0.10E+00 1.8 0.20404725 -1702.3501750221 -8.97E-01
79 Broy./Diag. 0.10E+00 1.8 0.00270920 -1701.4308380066 9.19E-01
80 Broy./Diag. 0.10E+00 1.8 0.00211593 -1701.4454906624 -1.47E-02
81 Broy./Diag. 0.10E+00 1.8 0.00165232 -1701.4515405945 -6.05E-03
82 Broy./Diag. 0.10E+00 1.8 0.00051928 -1701.4492959398 2.24E-03
83 Broy./Diag. 0.10E+00 1.8 0.20044611 -1701.4523062859 -3.01E-03
84 Broy./Diag. 0.10E+00 1.8 0.20313288 -1702.3499511561 -8.98E-01
85 Broy./Diag. 0.10E+00 1.8 0.00178217 -1701.4323462923 9.18E-01
86 Broy./Diag. 0.10E+00 1.8 0.00227463 -1701.4448326204 -1.25E-02
87 Broy./Diag. 0.10E+00 1.8 0.00156466 -1701.4508968084 -6.06E-03
88 Broy./Diag. 0.10E+00 1.8 0.00071745 -1701.4491155796 1.78E-03
89 Broy./Diag. 0.10E+00 1.8 0.20028233 -1701.4518434620 -2.73E-03
90 Broy./Diag. 0.10E+00 1.8 0.20337502 -1702.3509846550 -8.99E-01
91 Broy./Diag. 0.10E+00 1.8 0.00246350 -1701.4293071345 9.22E-01
92 Broy./Diag. 0.10E+00 1.8 0.00213419 -1701.4445291231 -1.52E-02
93 Broy./Diag. 0.10E+00 1.8 0.00175252 -1701.4509417110 -6.41E-03
94 Broy./Diag. 0.10E+00 1.8 0.00056669 -1701.4484690370 2.47E-03
95 Broy./Diag. 0.10E+00 1.8 0.20087978 -1701.4512666941 -2.80E-03
96 Broy./Diag. 0.10E+00 1.8 0.20359711 -1702.3501516019 -8.99E-01
97 Broy./Diag. 0.10E+00 1.8 0.00175976 -1701.4315394007 9.19E-01
98 Broy./Diag. 0.10E+00 1.8 0.00220492 -1701.4438639458 -1.23E-02
99 Broy./Diag. 0.10E+00 1.8 0.00155627 -1701.4500765470 -6.21E-03
100 Broy./Diag. 0.10E+00 1.8 0.00076250 -1701.4481879377 1.89E-03
Leaving inner SCF loop after reaching 100 steps.
Electronic density on regular grids: -560.0000000518 -0.0000000518
Core density on regular grids: 559.9999999998 -0.0000000002
Total charge density on r-space grids: -0.0000000520
Total charge density g-space grids: -0.0000000520
Overlap energy of the core charge distribution: 0.00000068378651
Self energy of the core charge distribution: -2717.07931624724824
Core Hamiltonian energy: 791.32588968561299
Hartree energy: 525.96434214629767
Exchange-correlation energy: -301.02615078687461
Dispersion energy: -0.63295341925638
Total energy: -1701.44818793768218
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