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|
------------------------------------------------------------
Basic array size parameters:
| Number of species : 4
| Number of atoms : 3
| Max. basis fn. angular momentum : 3
| Max. atomic/ionic basis occupied n: 3
| Max. number of basis fn. types : 3
| Max. radial fns per species/type : 5
| Max. logarithmic grid size : 1362
| Max. radial integration grid size : 45
| Max. angular integration grid size: 302
| Max. angular grid division number : 8
| Radial grid for Hartree potential : 1362
| Number of spin channels : 1
------------------------------------------------------------
Reading file control.in.
------------------------------------------------------------
XC: Using Perdew-Wang parametrisation of Ceperley-Alder LDA.
Requested output level: MD_light
Convergence accuracy of self-consistent charge density: 0.1000E-05
Scalar relativistic treatment of kinetic energy: on-site free-atom approximation to ZORA.
Running Born-Oppenheimer molecular dynamics in NVE ensemble.
| simulation time = 0.005000 ps
Molecular dynamics time step = 0.001000 ps
Maximal number of MD steps is 5
Initializing MD run with Maxwell-Boltzmann momentum distribution at T = 300.000000 K
Number of s.-c. iterations prior to a full restart of mixing : 2
Finished reading input file 'control.in'.
------------------------------------------------------------
------------------------------------------------------------
Reading geometry description geometry.in.
------------------------------------------------------------
| The smallest distance between any two atoms is 0.95840000 AA.
| The first atom of this pair is atom number 1 .
| The second atom of this pair is atom number 2 .
Input structure read successfully.
The structure contains 3 atoms, and a total of 10.000 electrons.
Input geometry:
| No unit cell requested.
| Atomic structure:
| Atom x [A] y [A] z [A]
| 1: Species O 0.00000000 0.00000000 0.00000000
| 2: Species H 0.95840000 0.00000000 0.00000000
| 3: Species H -0.24000000 0.92790000 0.00000000
Finished reading input file 'control.in'.
------------------------------------------------------------
Reading geometry description geometry.in.
------------------------------------------------------------
Consistency checks for stacksize environment parameter are next.
| Maximum stacksize for task 0: unlimited
| Maximum stacksize for task 1: unlimited
| Maximum stacksize for task 2: unlimited
| Maximum stacksize for task 3: unlimited
| Current stacksize for task 0: unlimited
| Current stacksize for task 1: unlimited
| Current stacksize for task 2: unlimited
| Current stacksize for task 3: unlimited
Consistency checks for the contents of control.in are next.
MPI_IN_PLACE appears to work with this MPI implementation.
| Keeping use_mpi_in_place .true. (see manual).
Target number of points in a grid batch is not set. Defaulting to 100
Method for grid partitioning is not set. Defaulting to parallel hash+maxmin partitioning.
Batch size limit is not set. Defaulting to 200
By default, will store active basis functions for each batch.
If in need of memory, prune_basis_once .false. can be used to disable this option.
communication_type for Hartree potential was not specified.
Defaulting to calc_hartree .
Defaulting to Pulay charge density mixer.
Pulay mixer: Number of relevant iterations not set.
Defaulting to 8 iterations.
Pulay mixer: Number of initial linear mixing iterations not set.
Defaulting to 0 iterations.
Work space size for distributed Hartree potential not set.
Defaulting to 0.200000E+03 MB.
Mixing parameter for charge density mixing has not been set.
Using default: charge_mix_param = 0.0500.
The mixing parameter will be adjusted in iteration number 2 of the first full s.c.f. cycle only.
Algorithm-dependent basis array size parameters:
| n_max_pulay : 8
Maximum number of self-consistency iterations not provided.
Presetting 1000 iterations.
Presetting a factor 1.000 between actual scf density residual
and density convergence criterion sc_accuracy_rho below which sc_init_iter
takes no effect.
Geometry relaxation not requested: no relaxation will be performed.
Forces evaluation will include force correction term due to incomplete self-consistency (default).
Force calculation: scf convergence accuracy of forces not set.
Defaulting to 'sc_accuracy_forces not_checked'.
Handling of forces: Unphysical translation and rotation will be removed from forces.
No accuracy limit for integral partition fn. given. Defaulting to 0.1000E-14.
No threshold value for u(r) in integrations given. Defaulting to 0.1000E-05.
No occupation type (smearing scheme) given. Defaulting to Gaussian broadening, width = 0.1000E-01 eV.
The width will be adjusted in iteration number 2 of the first full s.c.f. cycle only.
S.C.F. convergence parameters will be adjusted in iteration number 2 of the first full s.c.f. cycle only.
No accuracy for occupation numbers given. Defaulting to 0.1000E-12.
No threshold value for occupation numbers given. Defaulting to 0.0000E+00.
No accuracy for fermi level given. Defaulting to 0.1000E-19.
Maximum # of iterations to find E_F not set. Defaulting to 200.
Preferred method for the eigenvalue solver ('KS_method') not specified in 'control.in'.
Calling BLACS routine to test compilation state
Since ScaLAPACK support is enabled, defaulting to ELPA (via ELSI).
Will not use alltoall communication since running on < 1024 CPUs.
Threshold for basis singularities not set.
Default threshold for basis singularities: 0.1000E-04
partition_type (choice of integration weights) for integrals was not specified.
| Using a version of the partition function of Stratmann and coworkers ('stratmann_sparse').
| At each grid point, the set of atoms used to build the partition table is smoothly restricted to
| only those atoms whose free-atom density would be non-zero at that grid point.
Partitioning for Hartree potential was not defined. Using partition_type for integrals.
| Adjusted default value of keyword multip_moments_threshold to: 0.10000000E-11
| This value may affect high angular momentum components of the Hartree potential in periodic systems.
Spin handling was not defined in control.in. Defaulting to unpolarized case.
No q(lm)/r^(l+1) cutoff set for long-range Hartree potential.
| Using default value of 0.100000E-09 .
| Verify using the multipole_threshold keyword.
Defaulting to new monopole extrapolation.
Added default wf_func power 0.0000
Added default wf_func power 1.0000
Added default wf_func power 3.0000
Density update method: automatic selection selected.
Charge integration errors on the 3D integration grid will be compensated
by explicit normalization and distribution of residual charges.
Use the "compensate_multipole_errors" flag to change this behaviour.
Set 'collect_eigenvectors' to be '.true.' for use_density_matrix .false.
Consistency checks for the contents of geometry.in are next.
Number of empty states per atom not set in control.in - providing a guess from actual geometry.
| Total number of empty states used during s.c.f. cycle: 6
If you use a very high smearing, use empty_states (per atom!) in control.in to increase this value.
Structure-dependent array size parameters:
| Maximum number of distinct radial functions : 25
| Maximum number of basis functions : 24
| Number of Kohn-Sham states (occupied + empty): 11
------------------------------------------------------------
------------------------------------------------------------
Preparing all fixed parts of the calculation.
------------------------------------------------------------
Basis size parameters after reduction:
| Total number of radial functions: 25
| Total number of basis functions : 24
Per-task memory consumption for arrays in subroutine allocate_ext:
| 8.719308MB.
Testing on-site integration grid accuracy.
| Species Function <phi|h_atom|phi> (log., in eV) <phi|h_atom|phi> (rad., in eV)
1 1 -1029.0297992522 -1029.0294330661
1 2 -55.8985610427 -55.8985597521
1 3 -2.4810779010 -2.4812319199
1 4 4.6405278433 4.6200840426
1 5 -28.3929863401 -28.3929863032
1 6 0.5477214013 0.5471111186
1 7 10.1848445982 10.1849537160
2 8 -2751.1906499316 -2751.1893432128
2 9 -251.7697096873 -251.7696998363
2 10 -20.4148985015 -20.4149521174
2 11 8.2491044133 8.2535210619
2 12 -191.6371341385 -191.6371338856
2 13 -8.6748140894 -8.6756199344
2 14 8.0146915788 7.9779299682 ***
2 15 6.9635840755 6.9613086057
2 16 27.9388591913 27.9384847868
3 17 -6.3246251765 -6.3233331181
3 18 14.1313906092 14.1372326594
3 19 25.3615426212 25.3616852158
4 20 -511.1960429777 -511.1959399133
4 21 14.8973166466 14.8974402823
4 22 -21.2682165807 -21.2682317485
4 23 -9.1890598667 -9.1892026751
4 24 8.1915160719 8.1720639763
4 25 45.8005976646 45.8005620229
* Note: Onsite integrals marked "***" above are less accurate than
* onsite_accuracy_threshold = 0.03000 eV. Usually, this is harmless.
* When in doubt, tighten the "radial" and/or "radial_multiplier" flags to check.
Preparing densities etc. for the partition functions (integrals / Hartree potential).
Preparations completed.
max(cpu_time) : 0.301 s.
Wall clock time (cpu1) : 0.306 s.
------------------------------------------------------------
------------------------------------------------------------
Begin self-consistency loop: Initialization.
Date : 20211124, Time : 192334.460
------------------------------------------------------------
Initializing index lists of integration centers etc. from given atomic structure:
| Number of centers in hartree potential : 3
| Number of centers in hartree multipole : 3
| Number of centers in electron density summation: 3
| Number of centers in basis integrals : 3
| Number of centers in integrals : 3
| Number of centers in hamiltonian : 3
* Using 4 tasks for Scalapack Eigenvalue solver.
Detailed listing of tasks and assigned k-points:
(for non-periodic systems, the "k-point" denotes an internal label only)
Task 0 k-point 1 on theobook
Task 1 k-point 1 on theobook
Task 2 k-point 1 on theobook
Task 3 k-point 1 on theobook
Tasks: 4 split into 2 X 2 BLACS grid
Calculating block size based on n_basis = 24 max_nprow = 2 max_npcol = 2
ScaLAPACK block size set to: 8
Allocating 0.002 MB for ovlp
Allocating 0.002 MB for ham
Allocating 0.002 MB for eigenvec
Required Scalapack workspace - INTEGER: 1 REAL: 1
Initialize wf_extra
Partitioning the integration grid into batches with parallel hashing+maxmin method.
| Number of batches: 224
| Maximal batch size: 88
| Minimal batch size: 57
| Average batch size: 71.089
| Standard deviation of batch sizes: 7.975
Integration load balanced across 4 MPI tasks.
Work distribution over tasks is as follows:
Task 0 has 4015 integration points.
Task 1 has 3983 integration points.
Task 2 has 3982 integration points.
Task 3 has 3944 integration points.
Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage).
| initialize_grid_storage: Actual outermost partition radius vs. multipole_radius_free
| (-- VB: in principle, multipole_radius_free should be larger, hence this output)
| Species 1: Confinement radius = 5.500000000000000 AA, multipole_radius_free = 5.563704032673898 AA.
| Species 1: outer_partition_radius set to 5.563704032673898 AA .
| Species 2: Confinement radius = 4.999999999999999 AA, multipole_radius_free = 5.007919576009533 AA.
| Species 2: outer_partition_radius set to 5.007919576009533 AA .
| Species 3: Confinement radius = 4.999999999999999 AA, multipole_radius_free = 5.054417573612229 AA.
| Species 3: outer_partition_radius set to 5.054417573612229 AA .
| Species 4: Confinement radius = 4.999999999999999 AA, multipole_radius_free = 5.048384829883283 AA.
| Species 4: outer_partition_radius set to 5.048384829883283 AA .
| The sparse table of interatomic distances needs 0.09 kbyte instead of 0.07 kbyte of memory.
| Using the partition_type stratmann_smoother will reduce your memory usage.
| Net number of integration points: 15924
| of which are non-zero points : 14477
Renormalizing the initial density to the exact electron count on the 3D integration grid.
| Initial density: Formal number of electrons (from input files) : 10.0000000000
| Integrated number of electrons on 3D grid : 9.9999369396
| Charge integration error : -0.0000630604
| Normalization factor for density and gradient : 1.0000063061
Renormalizing the free-atom superposition density to the exact electron count on the 3D integration grid.
| Formal number of electrons (from input files) : 10.0000000000
| Integrated number of electrons on 3D grid : 9.9999369396
| Charge integration error : -0.0000630604
| Normalization factor for density and gradient : 1.0000063061
Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes).
| Maximal number of non-zero basis functions: 24 in task 0
| Maximal number of non-zero basis functions: 24 in task 1
| Maximal number of non-zero basis functions: 24 in task 2
| Maximal number of non-zero basis functions: 24 in task 3
Selecting the method for density update.
Loop over occupied states selected for charge density update.
Allocating 0.002 MB for KS_eigenvector
Integrating Hamiltonian matrix: batch-based integration.
Time summed over all CPUs for integration: real work 0.024 s, elapsed 0.028 s
Integrating overlap matrix.
Time summed over all CPUs for integration: real work 0.025 s, elapsed 0.030 s
Deallocating overlap matrix.
Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver.
Obtaining occupation numbers and chemical potential using ELSI.
| Chemical potential (Fermi level): -2.59158518 eV
Writing Kohn-Sham eigenvalues.
State Occupation Eigenvalue [Ha] Eigenvalue [eV]
1 2.00000 -18.902628 -514.36669
2 2.00000 -1.104933 -30.06677
3 2.00000 -0.643486 -17.51014
4 2.00000 -0.520673 -14.16822
5 2.00000 -0.451426 -12.28392
6 0.00000 -0.054392 -1.48009
7 0.00000 0.028594 0.77809
8 0.00000 0.206923 5.63067
9 0.00000 0.236283 6.42958
10 0.00000 0.292273 7.95316
11 0.00000 0.511451 13.91729
Highest occupied state (VBM) at -12.28392263 eV
| Occupation number: 2.00000000
Lowest unoccupied state (CBM) at -1.48008793 eV
| Occupation number: 0.00000000
Overall HOMO-LUMO gap: 10.80383470 eV.
Calculating total energy contributions from superposition of free atom densities.
Total energy components:
| Sum of eigenvalues : -43.24629229 Ha -1176.79148772 eV
| XC energy correction : -8.51756845 Ha -231.77483012 eV
| XC potential correction : 11.21917906 Ha 305.28939513 eV
| Free-atom electrostatic energy: -35.52816823 Ha -966.77064642 eV
| Hartree energy correction : 0.00000000 Ha 0.00000000 eV
| Entropy correction : 0.00000000 Ha 0.00000000 eV
| ---------------------------
| Total energy : -76.07284992 Ha -2070.04756913 eV
| Total energy, T -> 0 : -76.07284992 Ha -2070.04756913 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -76.07284992 Ha -2070.04756913 eV
Derived energy quantities:
| Kinetic energy : 75.05966974 Ha 2042.47753373 eV
| Electrostatic energy : -142.61495121 Ha -3880.75027274 eV
| Energy correction for multipole
| error in Hartree potential : 0.00000000 Ha 0.00000000 eV
| Sum of eigenvalues per atom : -392.26382924 eV
| Total energy (T->0) per atom : -690.01585638 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy per atom : -690.01585638 eV
Initialize hartree_potential_storage
Max. number of atoms included in rho_multipole: 3
------------------------------------------------------------
Convergence: q app. | density | eigen (eV) | Etot (eV) | forces (eV/A) | CPU time | Clock time
SCF 1 : 0.31E-14 | 0.32E+00 | 0.66E+01 | 0.52E+00 | . | 0.025 s | 0.025 s
SCF 2 : -0.22E-13 | 0.28E+00 | 0.38E+02 | 0.16E+01 | . | 0.033 s | 0.033 s
Total energy components:
| Sum of eigenvalues : -41.62054199 Ha -1132.55257120 eV
| XC energy correction : -8.70608211 Ha -236.90454775 eV
| XC potential correction : 11.46788392 Ha 312.05699884 eV
| Free-atom electrostatic energy: -35.52816823 Ha -966.77064642 eV
| Hartree energy correction : -1.60785182 Ha -43.75187408 eV
| Entropy correction : 0.00000000 Ha 0.00000000 eV
| ---------------------------
| Total energy : -75.99476023 Ha -2067.92264061 eV
| Total energy, T -> 0 : -75.99476023 Ha -2067.92264061 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -75.99476023 Ha -2067.92264061 eV
Derived energy quantities:
| Kinetic energy : 76.10740108 Ha 2070.98775407 eV
| Electrostatic energy : -143.39607920 Ha -3902.00584693 eV
| Energy correction for multipole
| error in Hartree potential : 0.00052340 Ha 0.01424251 eV
| Sum of eigenvalues per atom : -377.51752373 eV
| Total energy (T->0) per atom : -689.30754687 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy per atom : -689.30754687 eV
Highest occupied state (VBM) at -8.38998692 eV
| Occupation number: 2.00000000
Lowest unoccupied state (CBM) at -0.54707547 eV
| Occupation number: 0.00000000
Overall HOMO-LUMO gap: 7.84291145 eV.
| Chemical Potential : -1.15648462 eV
Self-consistency cycle not yet converged - restarting mixer to attempt better convergence.
------------------------------------------------------------
Computing monopole / dipole moments
| Total electronic charge [e] : 0.100000000000000E+02
| Total ionic charge [e] : 0.100000000000000E+02
| Total charge [e] : -0.355271367880050E-14
| Total dipole moment [eAng] : 0.131357191241596E+00 0.169669456437935E+00 0.110157135496669E-16
| Absolute dipole moment : 0.214575012848247E+00 eAng / 0.103048708542736E+01 Debye .
Removing unitary transformations (pure translations, rotations) from forces on atoms.
Atomic forces before filtering:
| Net force on center of mass : 0.000000E+00 0.000000E+00 0.000000E+00 eV/A
| Net torque on center of mass: 0.000000E+00 0.000000E+00 0.000000E+00 eV
Atomic forces after filtering:
| Net force on center of mass : 0.000000E+00 0.000000E+00 0.000000E+00 eV/A
| Net torque on center of mass: 0.000000E+00 0.000000E+00 0.000000E+00 eV
Energy and forces in a compact form:
| Total energy uncorrected : -0.206792264061291E+04 eV
| Total energy corrected : -0.206792264061291E+04 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -0.206792264061291E+04 eV
Total atomic forces (unitary forces cleaned) [eV/Ang]:
| 1 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
| 2 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
| 3 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
No geometry change - only restart of scf mixer after initial iterations.
------------------------------------------------------------
Begin self-consistency loop: Re-initialization.
Date : 20211124, Time : 192334.585
------------------------------------------------------------
Extrapolating wavefunction / Hamiltonian for scf reinitialization.
Initializing index lists of integration centers etc. from given atomic structure:
| Number of centers in hartree potential : 3
| Number of centers in hartree multipole : 3
| Number of centers in electron density summation: 3
| Number of centers in basis integrals : 3
| Number of centers in integrals : 3
| Number of centers in hamiltonian : 3
Partitioning the integration grid into batches with parallel hashing+maxmin method.
Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage).
| Species 1: outer_partition_radius set to 5.563704032673898 AA .
| Species 2: outer_partition_radius set to 5.007919576009533 AA .
| Species 3: outer_partition_radius set to 5.054417573612229 AA .
| Species 4: outer_partition_radius set to 5.048384829883283 AA .
| Net number of integration points: 15924
| of which are non-zero points : 14477
Renormalizing the initial density to the exact electron count on the 3D integration grid.
| Initial density: Formal number of electrons (from input files) : 10.0000000000
| Integrated number of electrons on 3D grid : 9.9999369396
| Charge integration error : -0.0000630604
| Normalization factor for density and gradient : 1.0000063061
Renormalizing the free-atom superposition density to the exact electron count on the 3D integration grid.
| Formal number of electrons (from input files) : 10.0000000000
| Integrated number of electrons on 3D grid : 9.9999369396
| Charge integration error : -0.0000630604
| Normalization factor for density and gradient : 1.0000063061
Calculating total energy contributions from superposition of free atom densities.
Initialize hartree_potential_storage
Max. number of atoms included in rho_multipole: 3
Integrating overlap matrix.
Time summed over all CPUs for integration: real work 0.019 s, elapsed 0.029 s
Normalizing ScaLAPACK eigenvectors
Deallocating overlap matrix.
------------------------------------------------------------
Convergence: q app. | density | eigen (eV) | Etot (eV) | forces (eV/A) | CPU time | Clock time
SCF 1 : -0.25E-13 | 0.18E+00 | -0.11E+04 | -0.21E+04 | . | 0.030 s | 0.030 s
SCF 2 : 0.14E-14 | 0.35E-01 | -0.25E+01 | 0.15E-01 | . | 0.032 s | 0.033 s
SCF 3 : -0.53E-14 | 0.14E-01 | -0.17E+01 | 0.30E-02 | . | 0.035 s | 0.035 s
SCF 4 : -0.26E-13 | 0.49E-02 | -0.34E+00 | 0.28E-03 | . | 0.026 s | 0.026 s
SCF 5 : 0.10E-13 | 0.37E-03 | 0.78E-01 | -0.87E-06 | . | 0.031 s | 0.031 s
SCF 6 : -0.25E-13 | 0.30E-03 | -0.35E-01 | 0.25E-05 | . | 0.033 s | 0.033 s
SCF 7 : -0.10E-13 | 0.40E-04 | -0.15E-02 | 0.34E-06 | . | 0.034 s | 0.033 s
SCF 8 : -0.11E-13 | 0.38E-05 | -0.76E-04 | -0.43E-07 | . | 0.030 s | 0.030 s
SCF 9 : -0.14E-13 | 0.19E-05 | -0.24E-03 | 0.39E-08 | . | 0.034 s | 0.033 s
SCF 10 : -0.27E-15 | 0.10E-06 | 0.41E-05 | -0.32E-08 | . | 0.034 s | 0.034 s
SCF 11 : -0.61E-14 | 0.59E-08 | 0.59E-07 | -0.22E-09 | 0.77E+00 | 0.089 s | 0.089 s
Total energy components:
| Sum of eigenvalues : -41.31316855 Ha -1124.18851444 eV
| XC energy correction : -8.74520299 Ha -237.96908100 eV
| XC potential correction : 11.51884211 Ha 313.44364166 eV
| Free-atom electrostatic energy: -35.52816823 Ha -966.77064642 eV
| Hartree energy correction : -1.92161514 Ha -52.28980842 eV
| Entropy correction : 0.00000000 Ha 0.00000000 eV
| ---------------------------
| Total energy : -75.98931280 Ha -2067.77440862 eV
| Total energy, T -> 0 : -75.98931280 Ha -2067.77440862 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -75.98931280 Ha -2067.77440862 eV
Derived energy quantities:
| Kinetic energy : 75.70328524 Ha 2059.99120259 eV
| Electrostatic energy : -142.94739506 Ha -3889.79653021 eV
| Energy correction for multipole
| error in Hartree potential : -0.00370124 Ha -0.10071579 eV
| Sum of eigenvalues per atom : -374.72950481 eV
| Total energy (T->0) per atom : -689.25813621 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy per atom : -689.25813621 eV
Highest occupied state (VBM) at -7.23221405 eV
| Occupation number: 2.00000000
Lowest unoccupied state (CBM) at 0.08020670 eV
| Occupation number: 0.00000000
Overall HOMO-LUMO gap: 7.31242075 eV.
| Chemical Potential : -0.30957826 eV
Self-consistency cycle converged.
------------------------------------------------------------
Computing monopole / dipole moments
| Total electronic charge [e] : 0.100000000000000E+02
| Total ionic charge [e] : 0.100000000000000E+02
| Total charge [e] : 0.000000000000000E+00
| Total dipole moment [eAng] : 0.260268564448555E+00 0.336163464390361E+00 0.102813326463558E-15
| Absolute dipole moment : 0.425141859184721E+00 eAng / 0.204172512702712E+01 Debye .
Removing unitary transformations (pure translations, rotations) from forces on atoms.
Atomic forces before filtering:
| Net force on center of mass : 0.159569E-01 0.281465E-01 0.868878E-11 eV/A
| Net torque on center of mass: -0.268438E-11 0.209161E-11 -0.176819E-02 eV
Atomic forces after filtering:
| Net force on center of mass : 0.892031E-16 0.000000E+00 -0.227163E-26 eV/A
| Net torque on center of mass: -0.501868E-27 -0.855518E-27 0.212419E-15 eV
Energy and forces in a compact form:
| Total energy uncorrected : -0.206777440861977E+04 eV
| Total energy corrected : -0.206777440861977E+04 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -0.206777440861977E+04 eV
Total atomic forces (unitary forces cleaned) [eV/Ang]:
| 1 -0.481289206369259E+00 -0.615051286971145E+00 -0.973556547939183E-27
| 2 0.762033513717406E+00 -0.942008794353063E-01 0.000000000000000E+00
| 3 -0.280744307348147E+00 0.709252166406451E+00 -0.129807539725224E-26
Save eigenvectors for extrapolation
Relaxation / MD: End force evaluation. : max(cpu_time) wall_clock(cpu1)
| Time for this force evaluation : 0.444 s 0.447 s
------------------------------------------------------------
Molecular dynamics: Attempting to update all nuclear coordinates.
Removing unitary transformations (pure translations, rotations) from forces on atoms.
Atomic forces before filtering:
| Net force on center of mass : 0.892031E-16 0.000000E+00 -0.227163E-26 eV/A
| Net torque on center of mass: -0.501868E-27 -0.855518E-27 0.212419E-15 eV
Atomic forces after filtering:
| Net force on center of mass : 0.446015E-16 0.267609E-15 0.720577E-42 eV/A
| Net torque on center of mass: 0.178299E-42 0.276317E-42 0.188817E-15 eV
| Initial seed for random number generator from system time: 192335
Initializing velocities for molecular dynamics using Maxwell-Boltzmann distribution
------------------------------------------------------------
Advancing structure using Born-Oppenheimer Molecular Dynamics:
Complete information for previous time-step:
| Time step number : 0
| Simulation time : 0.000000000000000E+00 ps
| Electronic free energy : -0.206777440861977E+04 eV
| Temperature (nuclei) : 0.300000000000000E+03 K
| Nuclear kinetic energy : 0.116334130674625E+00 eV
| Total energy (el.+nuc.) : -0.206765807448909E+04 eV
------------------------------------------------------------
Atomic structure (and velocities) as used in the preceding time step:
x [A] y [A] z [A] Atom
atom 0.00000000 0.00000000 0.00000000 O
velocity 2.62234059 -1.81669616 0.00000000
atom 0.95840000 0.00000000 0.00000000 H
velocity -30.48525531 -2.85047840 0.00000000
atom -0.24000000 0.92790000 0.00000000 H
velocity -11.14011534 31.68756054 0.00000000
------------------------------------------------------------
------------------------------------------------------------
Begin self-consistency loop: Re-initialization.
Date : 20211124, Time : 192335.033
------------------------------------------------------------
Extrapolating wavefunction / Hamiltonian for scf reinitialization.
| Extrapolation coeffs: 2.00E+00 -1.00E+00
Initializing index lists of integration centers etc. from given atomic structure:
| Number of centers in hartree potential : 3
| Number of centers in hartree multipole : 3
| Number of centers in electron density summation: 3
| Number of centers in basis integrals : 3
| Number of centers in integrals : 3
| Number of centers in hamiltonian : 3
Partitioning the integration grid into batches with parallel hashing+maxmin method.
Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage).
| Species 1: outer_partition_radius set to 5.563704032673898 AA .
| Species 2: outer_partition_radius set to 5.007919576009533 AA .
| Species 3: outer_partition_radius set to 5.054417573612229 AA .
| Species 4: outer_partition_radius set to 5.048384829883283 AA .
| Net number of integration points: 15924
| of which are non-zero points : 14481
Renormalizing the initial density to the exact electron count on the 3D integration grid.
| Initial density: Formal number of electrons (from input files) : 10.0000000000
| Integrated number of electrons on 3D grid : 9.9999566493
| Charge integration error : -0.0000433507
| Normalization factor for density and gradient : 1.0000043351
Renormalizing the free-atom superposition density to the exact electron count on the 3D integration grid.
| Formal number of electrons (from input files) : 10.0000000000
| Integrated number of electrons on 3D grid : 9.9999566493
| Charge integration error : -0.0000433507
| Normalization factor for density and gradient : 1.0000043351
Calculating total energy contributions from superposition of free atom densities.
Initialize hartree_potential_storage
Max. number of atoms included in rho_multipole: 3
Integrating overlap matrix.
Time summed over all CPUs for integration: real work 0.015 s, elapsed 0.020 s
Normalizing ScaLAPACK eigenvectors
Deallocating overlap matrix.
------------------------------------------------------------
Convergence: q app. | density | eigen (eV) | Etot (eV) | forces (eV/A) | CPU time | Clock time
SCF 1 : -0.65E-14 | 0.16E+00 | -0.11E+04 | -0.21E+04 | . | 0.037 s | 0.037 s
SCF 2 : 0.42E-13 | 0.34E-01 | 0.24E+01 | 0.15E-01 | . | 0.036 s | 0.035 s
SCF 3 : -0.15E-14 | 0.16E-01 | 0.16E+01 | 0.33E-02 | . | 0.026 s | 0.027 s
SCF 4 : 0.14E-13 | 0.73E-02 | 0.20E+00 | 0.30E-03 | . | 0.035 s | 0.035 s
SCF 5 : 0.80E-14 | 0.78E-03 | 0.76E-01 | 0.10E-04 | . | 0.030 s | 0.031 s
SCF 6 : 0.30E-14 | 0.41E-03 | -0.53E-01 | 0.40E-06 | . | 0.034 s | 0.034 s
SCF 7 : 0.21E-13 | 0.94E-04 | 0.55E-02 | -0.18E-06 | . | 0.033 s | 0.033 s
SCF 8 : 0.13E-13 | 0.92E-05 | 0.78E-03 | -0.39E-07 | . | 0.031 s | 0.030 s
SCF 9 : -0.27E-14 | 0.20E-05 | -0.88E-04 | -0.34E-08 | . | 0.033 s | 0.032 s
SCF 10 : 0.12E-13 | 0.11E-05 | -0.17E-04 | 0.14E-07 | . | 0.033 s | 0.033 s
SCF 11 : -0.68E-14 | 0.17E-06 | -0.15E-04 | 0.15E-08 | . | 0.030 s | 0.029 s
SCF 12 : 0.27E-13 | 0.17E-07 | -0.13E-05 | 0.21E-09 | 0.24E+01 | 0.072 s | 0.072 s
Total energy components:
| Sum of eigenvalues : -41.30544175 Ha -1123.97825727 eV
| XC energy correction : -8.74136908 Ha -237.86475515 eV
| XC potential correction : 11.51378933 Ha 313.30614847 eV
| Free-atom electrostatic energy: -35.54327946 Ha -967.18184368 eV
| Hartree energy correction : -1.91087006 Ha -51.99741984 eV
| Entropy correction : 0.00000000 Ha 0.00000000 eV
| ---------------------------
| Total energy : -75.98717101 Ha -2067.71612748 eV
| Total energy, T -> 0 : -75.98717101 Ha -2067.71612748 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -75.98717101 Ha -2067.71612748 eV
Derived energy quantities:
| Kinetic energy : 75.69228619 Ha 2059.69190331 eV
| Electrostatic energy : -142.93808812 Ha -3889.54327564 eV
| Energy correction for multipole
| error in Hartree potential : -0.00365320 Ha -0.09940860 eV
| Sum of eigenvalues per atom : -374.65941909 eV
| Total energy (T->0) per atom : -689.23870916 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy per atom : -689.23870916 eV
Highest occupied state (VBM) at -7.21927646 eV
| Occupation number: 2.00000000
Lowest unoccupied state (CBM) at 0.01008635 eV
| Occupation number: 0.00000000
Overall HOMO-LUMO gap: 7.22936281 eV.
| Chemical Potential : -0.42648326 eV
Self-consistency cycle converged.
------------------------------------------------------------
Computing monopole / dipole moments
| Total electronic charge [e] : 0.100000000000000E+02
| Total ionic charge [e] : 0.100000000000000E+02
| Total charge [e] : 0.177635683940025E-14
| Total dipole moment [eAng] : 0.249471835315888E+00 0.343932742066976E+00 0.858483733706057E-15
| Absolute dipole moment : 0.424883428344277E+00 eAng / 0.204048402425370E+01 Debye .
Removing unitary transformations (pure translations, rotations) from forces on atoms.
Atomic forces before filtering:
| Net force on center of mass : 0.367517E-01 -0.714700E-02 -0.117039E-10 eV/A
| Net torque on center of mass: 0.375951E-11 -0.262206E-11 0.131257E-01 eV
Atomic forces after filtering:
| Net force on center of mass : 0.847429E-15 0.000000E+00 0.259615E-26 eV/A
| Net torque on center of mass: -0.240921E-19 0.313626E-19 0.188817E-15 eV
Energy and forces in a compact form:
| Total energy uncorrected : -0.206771612747705E+04 eV
| Total energy corrected : -0.206771612747705E+04 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -0.206771612747705E+04 eV
Total atomic forces (unitary forces cleaned) [eV/Ang]:
| 1 -0.284519402890037E+01 0.121286349030924E+01 0.691733365155783E-17
| 2 0.257911758656866E+01 -0.471469245294899E-01 -0.730166238143266E-18
| 3 0.266076442331705E+00 -0.116571656577975E+01 -0.618716741081841E-17
------------------------------------------------------------
Molecular dynamics: Attempting to update all nuclear coordinates.
Removing unitary transformations (pure translations, rotations) from forces on atoms.
Atomic forces before filtering:
| Net force on center of mass : 0.847429E-15 0.000000E+00 0.259615E-26 eV/A
| Net torque on center of mass: -0.240921E-19 0.313626E-19 0.188817E-15 eV
Atomic forces after filtering:
| Net force on center of mass : -0.178406E-15 0.000000E+00 -0.123794E-32 eV/A
| Net torque on center of mass: -0.131018E-32 0.655090E-33 0.118011E-15 eV
------------------------------------------------------------
Advancing structure using Born-Oppenheimer Molecular Dynamics:
Complete information for previous time-step:
| Time step number : 1
| Simulation time : 0.100000000000000E-02 ps
| Electronic free energy : -0.206771612747705E+04 eV
| Temperature (nuclei) : 0.175472518741210E+03 K
| Nuclear kinetic energy : 0.680448097501519E-01 eV
| Total energy (el.+nuc.) : -0.206764808266730E+04 eV
------------------------------------------------------------
Atomic structure (and velocities) as used in the preceding time step:
x [A] y [A] z [A] Atom
atom 0.00247722 -0.00200215 0.00000000 O
velocity 1.61931263 -1.63643902 -0.00000000
atom 0.93156204 -0.00330135 0.00000000 H
velocity -14.49362157 -3.52700641 -0.00000000
atom -0.25248383 0.96298223 0.00000000 H
velocity -11.21031963 29.50280108 0.00000000
------------------------------------------------------------
Begin self-consistency loop: Re-initialization.
Date : 20211124, Time : 192335.503
------------------------------------------------------------
| Extrapolation coeffs: 2.50E+00 -2.00E+00 5.00E-01
Partitioning the integration grid into batches with parallel hashing+maxmin method.
Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage).
| Species 1: outer_partition_radius set to 5.563704032673898 AA .
| Species 2: outer_partition_radius set to 5.007919576009533 AA .
| Species 3: outer_partition_radius set to 5.054417573612229 AA .
| Species 4: outer_partition_radius set to 5.048384829883283 AA .
| Net number of integration points: 15924
| of which are non-zero points : 14502
Renormalizing the initial density to the exact electron count on the 3D integration grid.
| Initial density: Formal number of electrons (from input files) : 10.0000000000
| Integrated number of electrons on 3D grid : 9.9999758448
| Charge integration error : -0.0000241552
| Normalization factor for density and gradient : 1.0000024155
Renormalizing the free-atom superposition density to the exact electron count on the 3D integration grid.
| Formal number of electrons (from input files) : 10.0000000000
| Integrated number of electrons on 3D grid : 9.9999758448
| Charge integration error : -0.0000241552
| Normalization factor for density and gradient : 1.0000024155
Calculating total energy contributions from superposition of free atom densities.
Initialize hartree_potential_storage
Max. number of atoms included in rho_multipole: 3
Integrating overlap matrix.
Time summed over all CPUs for integration: real work 0.014 s, elapsed 0.016 s
Normalizing ScaLAPACK eigenvectors
Deallocating overlap matrix.
------------------------------------------------------------
Time for density update prior : max(cpu_time) wall_clock(cpu1)
| self-consistency iterative process : 0.005 s 0.005 s
------------------------------------------------------------
Convergence: q app. | density | eigen (eV) | Etot (eV) | forces (eV/A) | CPU time | Clock time
SCF 1 : 0.16E-13 | 0.18E+00 | -0.11E+04 | -0.21E+04 | . | 0.022 s | 0.022 s
SCF 2 : -0.26E-13 | 0.23E-01 | -0.15E+01 | 0.59E-02 | . | 0.029 s | 0.029 s
SCF 3 : -0.17E-13 | 0.12E-01 | -0.10E+01 | 0.16E-02 | . | 0.033 s | 0.033 s
SCF 4 : 0.17E-13 | 0.64E-02 | -0.10E+00 | 0.42E-03 | . | 0.029 s | 0.028 s
SCF 5 : 0.21E-13 | 0.84E-03 | 0.20E-01 | 0.15E-04 | . | 0.032 s | 0.032 s
SCF 6 : -0.27E-15 | 0.17E-03 | -0.17E-01 | -0.49E-06 | . | 0.032 s | 0.032 s
SCF 7 : 0.50E-14 | 0.77E-04 | 0.32E-02 | 0.52E-06 | . | 0.037 s | 0.037 s
SCF 8 : 0.14E-13 | 0.99E-05 | -0.60E-03 | 0.13E-06 | . | 0.027 s | 0.028 s
SCF 9 : 0.29E-13 | 0.15E-05 | 0.48E-04 | 0.42E-08 | . | 0.034 s | 0.034 s
SCF 10 : 0.34E-14 | 0.85E-06 | -0.36E-04 | -0.53E-08 | . | 0.033 s | 0.033 s
SCF 11 : 0.25E-14 | 0.12E-06 | 0.82E-05 | -0.13E-08 | 0.31E+01 | 0.072 s | 0.073 s
Total energy components:
| Sum of eigenvalues : -41.28712517 Ha -1123.47983788 eV
| XC energy correction : -8.73122865 Ha -237.58881995 eV
| XC potential correction : 11.50041796 Ha 312.94229503 eV
| Free-atom electrostatic energy: -35.58963597 Ha -968.44326870 eV
| Hartree energy correction : -1.87757250 Ha -51.09134710 eV
| Entropy correction : 0.00000000 Ha 0.00000000 eV
| ---------------------------
| Total energy : -75.98514433 Ha -2067.66097859 eV
| Total energy, T -> 0 : -75.98514433 Ha -2067.66097859 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -75.98514433 Ha -2067.66097859 eV
Derived energy quantities:
| Kinetic energy : 75.65840576 Ha 2058.76996983 eV
| Electrostatic energy : -142.91232144 Ha -3888.84212847 eV
| Energy correction for multipole
| error in Hartree potential : -0.00355201 Ha -0.09665509 eV
| Sum of eigenvalues per atom : -374.49327929 eV
| Total energy (T->0) per atom : -689.22032620 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy per atom : -689.22032620 eV
Highest occupied state (VBM) at -7.19013825 eV
| Occupation number: 2.00000000
Lowest unoccupied state (CBM) at -0.11160017 eV
| Occupation number: 0.00000000
Overall HOMO-LUMO gap: 7.07853808 eV.
| Chemical Potential : -0.64332550 eV
Self-consistency cycle converged.
------------------------------------------------------------
Computing monopole / dipole moments
| Total electronic charge [e] : 0.100000000000000E+02
| Total ionic charge [e] : 0.100000000000000E+02
| Total charge [e] : -0.177635683940025E-14
| Total dipole moment [eAng] : 0.245400372394855E+00 0.347734147620116E+00 -0.433973132549514E-15
| Absolute dipole moment : 0.425605897741822E+00 eAng / 0.204395365183943E+01 Debye .
Removing unitary transformations (pure translations, rotations) from forces on atoms.
Atomic forces before filtering:
| Net force on center of mass : 0.403992E-01 -0.180769E-01 -0.124168E-11 eV/A
| Net torque on center of mass: 0.407036E-12 -0.268538E-12 0.168286E-01 eV
Atomic forces after filtering:
| Net force on center of mass : 0.356812E-15 0.000000E+00 0.486778E-27 eV/A
| Net torque on center of mass: -0.312504E-19 0.412295E-19 -0.377634E-15 eV
Energy and forces in a compact form:
| Total energy uncorrected : -0.206766097858863E+04 eV
| Total energy corrected : -0.206766097858863E+04 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -0.206766097858863E+04 eV
Total atomic forces (unitary forces cleaned) [eV/Ang]:
| 1 -0.339441512421152E+01 0.214940578530527E+01 0.119452904153538E-16
| 2 0.278658383962246E+01 0.170455438940375E-01 -0.441919909462847E-18
| 3 0.607831284589062E+00 -0.216645132919931E+01 -0.115033705054041E-16
------------------------------------------------------------
Molecular dynamics: Attempting to update all nuclear coordinates.
Removing unitary transformations (pure translations, rotations) from forces on atoms.
Atomic forces before filtering:
| Net force on center of mass : 0.356812E-15 0.000000E+00 0.486778E-27 eV/A
| Net torque on center of mass: -0.312504E-19 0.412295E-19 -0.377634E-15 eV
Atomic forces after filtering:
| Net force on center of mass : 0.446015E-15 0.000000E+00 0.247588E-32 eV/A
| Net torque on center of mass: 0.131018E-32 -0.196527E-32 -0.424838E-15 eV
------------------------------------------------------------
Advancing structure using Born-Oppenheimer Molecular Dynamics:
Complete information for previous time-step:
| Time step number : 2
| Simulation time : 0.200000000000000E-02 ps
| Electronic free energy : -0.206766097858863E+04 eV
| Temperature (nuclei) : 0.510494433664983E+02 K
| Nuclear kinetic energy : 0.197959753848837E-01 eV
| Total energy (el.+nuc.) : -0.206764118261325E+04 eV
------------------------------------------------------------
Atomic structure (and velocities) as used in the preceding time step:
x [A] y [A] z [A] Atom
atom 0.00323863 -0.00327288 0.00000000 O
velocity -0.26210448 -0.62262056 -0.00000000
atom 0.92941276 -0.00705401 -0.00000000 H
velocity 11.18804605 -3.67107959 -0.00000000
atom -0.26242064 0.98690560 0.00000000 H
velocity -7.02756588 13.55416333 0.00000000
------------------------------------------------------------
Begin self-consistency loop: Re-initialization.
Date : 20211124, Time : 192335.919
------------------------------------------------------------
| Extrapolation coeffs: 2.50E+00 -2.00E+00 5.00E-01
Partitioning the integration grid into batches with parallel hashing+maxmin method.
Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage).
| Species 1: outer_partition_radius set to 5.563704032673898 AA .
| Species 2: outer_partition_radius set to 5.007919576009533 AA .
| Species 3: outer_partition_radius set to 5.054417573612229 AA .
| Species 4: outer_partition_radius set to 5.048384829883283 AA .
| Net number of integration points: 15924
| of which are non-zero points : 14522
Renormalizing the initial density to the exact electron count on the 3D integration grid.
| Initial density: Formal number of electrons (from input files) : 10.0000000000
| Integrated number of electrons on 3D grid : 9.9999750780
| Charge integration error : -0.0000249220
| Normalization factor for density and gradient : 1.0000024922
Renormalizing the free-atom superposition density to the exact electron count on the 3D integration grid.
| Formal number of electrons (from input files) : 10.0000000000
| Integrated number of electrons on 3D grid : 9.9999750780
| Charge integration error : -0.0000249220
| Normalization factor for density and gradient : 1.0000024922
Calculating total energy contributions from superposition of free atom densities.
Initialize hartree_potential_storage
Max. number of atoms included in rho_multipole: 3
Integrating overlap matrix.
Time summed over all CPUs for integration: real work 0.015 s, elapsed 0.021 s
Normalizing ScaLAPACK eigenvectors
Deallocating overlap matrix.
------------------------------------------------------------
Convergence: q app. | density | eigen (eV) | Etot (eV) | forces (eV/A) | CPU time | Clock time
SCF 1 : -0.14E-13 | 0.17E+00 | -0.11E+04 | -0.21E+04 | . | 0.036 s | 0.036 s
SCF 2 : -0.91E-15 | 0.51E-02 | -0.35E-01 | 0.15E-03 | . | 0.028 s | 0.029 s
SCF 3 : 0.19E-13 | 0.39E-02 | -0.53E-01 | 0.17E-03 | . | 0.035 s | 0.035 s
SCF 4 : -0.14E-13 | 0.82E-03 | 0.38E-01 | 0.12E-04 | . | 0.030 s | 0.029 s
SCF 5 : -0.30E-14 | 0.27E-03 | -0.10E-01 | 0.36E-06 | . | 0.032 s | 0.032 s
SCF 6 : -0.17E-13 | 0.40E-04 | 0.81E-03 | 0.61E-07 | . | 0.034 s | 0.035 s
SCF 7 : 0.44E-14 | 0.44E-05 | -0.98E-04 | 0.92E-08 | . | 0.033 s | 0.034 s
SCF 8 : 0.25E-14 | 0.29E-05 | -0.18E-04 | 0.41E-07 | . | 0.035 s | 0.035 s
SCF 9 : -0.15E-13 | 0.22E-06 | 0.65E-05 | -0.11E-08 | . | 0.024 s | 0.024 s
SCF 10 : -0.11E-13 | 0.33E-07 | -0.16E-05 | 0.34E-10 | 0.22E+01 | 0.067 s | 0.067 s
Total energy components:
| Sum of eigenvalues : -41.26278162 Ha -1122.81741611 eV
| XC energy correction : -8.71695951 Ha -237.20053684 eV
| XC potential correction : 11.48159386 Ha 312.43006520 eV
| Free-atom electrostatic energy: -35.66262901 Ha -970.42951027 eV
| Hartree energy correction : -1.82588158 Ha -49.68476566 eV
| Entropy correction : 0.00000000 Ha 0.00000000 eV
| ---------------------------
| Total energy : -75.98665785 Ha -2067.70216368 eV
| Total energy, T -> 0 : -75.98665785 Ha -2067.70216368 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -75.98665785 Ha -2067.70216368 eV
Derived energy quantities:
| Kinetic energy : 75.60420485 Ha 2057.29508805 eV
| Electrostatic energy : -142.87390320 Ha -3887.79671489 eV
| Energy correction for multipole
| error in Hartree potential : -0.00340808 Ha -0.09273847 eV
| Sum of eigenvalues per atom : -374.27247204 eV
| Total energy (T->0) per atom : -689.23405456 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy per atom : -689.23405456 eV
Highest occupied state (VBM) at -7.15325612 eV
| Occupation number: 2.00000000
Lowest unoccupied state (CBM) at -0.18317519 eV
| Occupation number: 0.00000000
Overall HOMO-LUMO gap: 6.97008092 eV.
| Chemical Potential : -0.91322196 eV
Self-consistency cycle converged.
------------------------------------------------------------
Computing monopole / dipole moments
| Total electronic charge [e] : 0.100000000000000E+02
| Total ionic charge [e] : 0.100000000000000E+02
| Total charge [e] : -0.177635683940025E-14
| Total dipole moment [eAng] : 0.249527928644645E+00 0.345613304934665E+00 0.102122138684719E-15
| Absolute dipole moment : 0.426277777653901E+00 eAng / 0.204718032564065E+01 Debye .
Removing unitary transformations (pure translations, rotations) from forces on atoms.
Atomic forces before filtering:
| Net force on center of mass : 0.348101E-01 -0.181697E-01 -0.174337E-11 eV/A
| Net torque on center of mass: 0.566436E-12 -0.393636E-12 0.152571E-01 eV
Atomic forces after filtering:
| Net force on center of mass : -0.267609E-15 0.356812E-15 0.486778E-27 eV/A
| Net torque on center of mass: -0.283082E-19 0.365961E-19 -0.188817E-15 eV
Energy and forces in a compact form:
| Total energy uncorrected : -0.206770216367676E+04 eV
| Total energy corrected : -0.206770216367676E+04 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -0.206770216367676E+04 eV
Total atomic forces (unitary forces cleaned) [eV/Ang]:
| 1 -0.184140378417215E+01 0.218130654491034E+01 0.118364558927216E-16
| 2 0.113865675592024E+01 0.851964831473220E-01 0.205239155548201E-18
| 3 0.702747028251906E+00 -0.226650302805766E+01 -0.120416950477830E-16
Save eigenvectors for extrapolation
Relaxation / MD: End force evaluation. : max(cpu_time) wall_clock(cpu1)
| Time for this force evaluation : 0.390 s 0.392 s
------------------------------------------------------------
Molecular dynamics: Attempting to update all nuclear coordinates.
Removing unitary transformations (pure translations, rotations) from forces on atoms.
Atomic forces before filtering:
| Net force on center of mass : -0.267609E-15 0.356812E-15 0.486778E-27 eV/A
| Net torque on center of mass: -0.283082E-19 0.365961E-19 -0.188817E-15 eV
Atomic forces after filtering:
| Net force on center of mass : 0.356812E-15 -0.356812E-15 0.000000E+00 eV/A
| Net torque on center of mass: -0.131018E-32 -0.131018E-32 -0.944085E-16 eV
------------------------------------------------------------
Advancing structure using Born-Oppenheimer Molecular Dynamics:
Complete information for previous time-step:
| Time step number : 3
| Simulation time : 0.300000000000000E-02 ps
| Electronic free energy : -0.206770216367676E+04 eV
| Temperature (nuclei) : 0.138621138631365E+03 K
| Nuclear kinetic energy : 0.537545655193551E-01 eV
| Total energy (el.+nuc.) : -0.206764840911124E+04 eV
------------------------------------------------------------
Atomic structure (and velocities) as used in the preceding time step:
x [A] y [A] z [A] Atom
atom 0.00195301 -0.00324739 0.00000000 O
velocity -1.84085068 0.68321063 0.00000000
atom 0.95393813 -0.01064351 -0.00000000 H
velocity 29.97528676 -3.18172218 -0.00000000
atom -0.26653896 0.99009056 0.00000000 H
velocity -0.75479109 -7.66312987 -0.00000000
------------------------------------------------------------
Begin self-consistency loop: Re-initialization.
Date : 20211124, Time : 192336.313
------------------------------------------------------------
| Extrapolation coeffs: 2.50E+00 -2.00E+00 5.00E-01
Partitioning the integration grid into batches with parallel hashing+maxmin method.
Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage).
| Species 1: outer_partition_radius set to 5.563704032673898 AA .
| Species 2: outer_partition_radius set to 5.007919576009533 AA .
| Species 3: outer_partition_radius set to 5.054417573612229 AA .
| Species 4: outer_partition_radius set to 5.048384829883283 AA .
| Net number of integration points: 15924
| of which are non-zero points : 14515
Renormalizing the initial density to the exact electron count on the 3D integration grid.
| Initial density: Formal number of electrons (from input files) : 10.0000000000
| Integrated number of electrons on 3D grid : 9.9999683260
| Charge integration error : -0.0000316740
| Normalization factor for density and gradient : 1.0000031674
Renormalizing the free-atom superposition density to the exact electron count on the 3D integration grid.
| Formal number of electrons (from input files) : 10.0000000000
| Integrated number of electrons on 3D grid : 9.9999683260
| Charge integration error : -0.0000316740
| Normalization factor for density and gradient : 1.0000031674
Calculating total energy contributions from superposition of free atom densities.
Initialize hartree_potential_storage
Max. number of atoms included in rho_multipole: 3
Integrating overlap matrix.
Time summed over all CPUs for integration: real work 0.021 s, elapsed 0.023 s
Normalizing ScaLAPACK eigenvectors
Deallocating overlap matrix.
------------------------------------------------------------
Convergence: q app. | density | eigen (eV) | Etot (eV) | forces (eV/A) | CPU time | Clock time
SCF 1 : 0.19E-14 | 0.17E+00 | -0.11E+04 | -0.21E+04 | . | 0.032 s | 0.032 s
SCF 2 : -0.23E-13 | 0.58E-02 | 0.39E+00 | 0.41E-03 | . | 0.032 s | 0.032 s
SCF 3 : -0.26E-13 | 0.27E-02 | 0.26E+00 | 0.10E-03 | . | 0.032 s | 0.032 s
SCF 4 : -0.11E-13 | 0.13E-02 | 0.51E-01 | 0.42E-05 | . | 0.031 s | 0.030 s
SCF 5 : -0.13E-13 | 0.18E-03 | 0.39E-03 | 0.12E-05 | . | 0.025 s | 0.025 s
SCF 6 : -0.22E-13 | 0.21E-04 | -0.24E-02 | -0.19E-06 | . | 0.034 s | 0.034 s
SCF 7 : -0.24E-13 | 0.13E-04 | 0.92E-03 | 0.11E-08 | . | 0.037 s | 0.037 s
SCF 8 : -0.77E-14 | 0.28E-05 | -0.14E-03 | -0.46E-07 | . | 0.033 s | 0.033 s
SCF 9 : -0.31E-14 | 0.38E-06 | -0.59E-05 | -0.88E-09 | . | 0.022 s | 0.022 s
SCF 10 : -0.17E-13 | 0.29E-07 | 0.20E-05 | 0.40E-09 | 0.13E+01 | 0.078 s | 0.078 s
Total energy components:
| Sum of eigenvalues : -41.24778301 Ha -1122.40928315 eV
| XC energy correction : -8.70808372 Ha -236.95901442 eV
| XC potential correction : 11.46988311 Ha 312.11139953 eV
| Free-atom electrostatic energy: -35.70937022 Ha -971.70140320 eV
| Hartree energy correction : -1.79297563 Ha -48.78934936 eV
| Entropy correction : 0.00000000 Ha 0.00000000 eV
| ---------------------------
| Total energy : -75.98832947 Ha -2067.74765060 eV
| Total energy, T -> 0 : -75.98832947 Ha -2067.74765060 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -75.98832947 Ha -2067.74765060 eV
Derived energy quantities:
| Kinetic energy : 75.56917190 Ha 2056.34179283 eV
| Electrostatic energy : -142.84941764 Ha -3887.13042900 eV
| Energy correction for multipole
| error in Hartree potential : -0.00330976 Ha -0.09006319 eV
| Sum of eigenvalues per atom : -374.13642772 eV
| Total energy (T->0) per atom : -689.24921687 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy per atom : -689.24921687 eV
Highest occupied state (VBM) at -7.13082856 eV
| Occupation number: 2.00000000
Lowest unoccupied state (CBM) at -0.19582154 eV
| Occupation number: 0.00000000
Overall HOMO-LUMO gap: 6.93500702 eV.
| Chemical Potential : -1.08581602 eV
Self-consistency cycle converged.
------------------------------------------------------------
Computing monopole / dipole moments
| Total electronic charge [e] : 0.100000000000000E+02
| Total ionic charge [e] : 0.100000000000000E+02
| Total charge [e] : 0.000000000000000E+00
| Total dipole moment [eAng] : 0.258425779687042E+00 0.338975725843162E+00 0.506568449291219E-16
| Absolute dipole moment : 0.426249253744513E+00 eAng / 0.204704334081721E+01 Debye .
Removing unitary transformations (pure translations, rotations) from forces on atoms.
Atomic forces before filtering:
| Net force on center of mass : 0.333862E-02 -0.166479E-01 0.593709E-11 eV/A
| Net torque on center of mass: -0.191099E-11 0.142512E-11 0.502070E-02 eV
Atomic forces after filtering:
| Net force on center of mass : 0.000000E+00 0.178406E-15 -0.973557E-27 eV/A
| Net torque on center of mass: -0.921865E-20 0.114196E-19 -0.188817E-15 eV
Energy and forces in a compact form:
| Total energy uncorrected : -0.206774765059873E+04 eV
| Total energy corrected : -0.206774765059873E+04 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -0.206774765059873E+04 eV
Total atomic forces (unitary forces cleaned) [eV/Ang]:
| 1 0.266848800470869E+00 0.137113486710510E+01 0.717235335588107E-17
| 2 -0.812308728045051E+00 0.142880785873554E+00 0.874856850626564E-18
| 3 0.545459927574182E+00 -0.151401565297866E+01 -0.804721020748119E-17
------------------------------------------------------------
Molecular dynamics: Attempting to update all nuclear coordinates.
Removing unitary transformations (pure translations, rotations) from forces on atoms.
Atomic forces before filtering:
| Net force on center of mass : 0.000000E+00 0.178406E-15 -0.973557E-27 eV/A
| Net torque on center of mass: -0.921865E-20 0.114196E-19 -0.188817E-15 eV
Atomic forces after filtering:
| Net force on center of mass : 0.000000E+00 0.178406E-15 0.000000E+00 eV/A
| Net torque on center of mass: 0.131018E-32 0.131018E-32 -0.188817E-15 eV
------------------------------------------------------------
Advancing structure using Born-Oppenheimer Molecular Dynamics:
Complete information for previous time-step:
| Time step number : 4
| Simulation time : 0.400000000000000E-02 ps
| Electronic free energy : -0.206774765059873E+04 eV
| Temperature (nuclei) : 0.245638503666849E+03 K
| Nuclear kinetic energy : 0.952538059476620E-01 eV
| Total energy (el.+nuc.) : -0.206765239679279E+04 eV
------------------------------------------------------------
Atomic structure (and velocities) as used in the preceding time step:
x [A] y [A] z [A] Atom
atom -0.00044308 -0.00190646 0.00000000 O
velocity -2.31562316 1.75437132 0.00000000
atom 0.98936333 -0.01341746 -0.00000000 H
velocity 31.53727483 -2.09008398 -0.00000000
atom -0.26393022 0.97157934 0.00000000 H
velocity 5.21945787 -25.75769319 -0.00000000
------------------------------------------------------------
------------------------------------------------------------------------------
Final output of selected total energy values:
The following output summarizes some interesting total energy values
at the end of a run (AFTER all relaxation, molecular dynamics, etc.).
| Total energy of the DFT / Hartree-Fock s.c.f. calculation : -2067.747650599 eV
| Final zero-broadening corrected energy (caution - metals only) : -2067.747650599 eV
| For reference only, the value of 1 Hartree used in FHI-aims is : 27.211384500 eV
Final zero-broadening corrected energy:
| For metallic systems only, a broadening of the occupation numbers at the Fermi
| level can be extrapolated back to zero broadening by an electron-gas inspired
| formula. For all systems that are not real metals, this value can be
| meaningless and should be avoided.
------------------------------------------------------------
Leaving FHI-aims.
Have a nice day.
------------------------------------------------------------
|
