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|
------------------------------------------------------------
| Number of atoms : 3
| Number of spin channels : 1
------------------------------------------------------------
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
| Current stacksize for task 0: 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'.
Defaulting to serial version LAPACK (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.
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 all serial calculations. This is mandatory.
Set 'collect_eigenvectors' to be '.true.' for use_density_matrix .false.
Set 'collect_eigenvectors' to be '.true.' for KS_method lapack_fast and serial.
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 : 4
| Maximum number of basis functions : 7
| Number of Kohn-Sham states (occupied + empty): 11
------------------------------------------------------------
Assembling full basis from fixed parts.
| Species H : atomic orbital 1 s accepted.
| Species O : atomic orbital 1 s accepted.
| Species O : atomic orbital 2 s accepted.
| Species O : atomic orbital 2 p accepted.
Reducing total number of Kohn-Sham states to 7.
Basis size parameters after reduction:
| Total number of radial functions: 4
| Total number of basis functions : 7
Per-task memory consumption for arrays in subroutine allocate_ext:
| 1.332740MB.
Testing on-site integration grid accuracy.
| Species Function <phi|h_atom|phi> (log., in eV) <phi|h_atom|phi> (rad., in eV)
1 1 -6.3246251765 -6.3233331181
2 2 -511.1960429777 -511.1959399133
2 3 -23.7455964041 -23.7455972542
2 4 -9.1890598667 -9.1892026751
Preparing densities etc. for the partition functions (integrals / Hartree potential).
Preparations completed.
max(cpu_time) : 0.064 s.
Wall clock time (cpu1) : 0.065 s.
------------------------------------------------------------
------------------------------------------------------------
Begin self-consistency loop: Initialization.
Date : 20211129, Time : 075849.067
------------------------------------------------------------
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.
| Number of batches: 241
| Maximal batch size: 116
| Minimal batch size: 55
| Average batch size: 66.075
| Standard deviation of batch sizes: 13.319
Integration load balanced across 1 MPI tasks.
Work distribution over tasks is as follows:
Task 0 has 15924 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 = 4.999999999999999 AA, multipole_radius_free = 5.054417573612229 AA.
| Species 1: outer_partition_radius set to 5.054417573612229 AA .
| Species 2: Confinement radius = 4.999999999999999 AA, multipole_radius_free = 5.048384829883283 AA.
| Species 2: 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: 7 in task 0
Selecting the method for density update.
Loop over occupied states selected for charge density update.
Allocating 0.000 MB for KS_eigenvector
Integrating Hamiltonian matrix: batch-based integration.
Time summed over all CPUs for integration: real work 0.015 s, elapsed 0.015 s
Integrating overlap matrix.
Time summed over all CPUs for integration: real work 0.005 s, elapsed 0.005 s
Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
Obtaining occupation numbers and chemical potential using ELSI.
| Chemical potential (Fermi level): -4.97602930 eV
Writing Kohn-Sham eigenvalues.
State Occupation Eigenvalue [Ha] Eigenvalue [eV]
1 2.00000 -18.902625 -514.36658
2 2.00000 -1.081608 -29.43205
3 2.00000 -0.606768 -16.51099
4 2.00000 -0.506367 -13.77894
5 2.00000 -0.447360 -12.17328
6 0.00000 0.014377 0.39122
7 0.00000 0.114273 3.10954
Highest occupied state (VBM) at -12.17327631 eV
| Occupation number: 2.00000000
Lowest unoccupied state (CBM) at 0.39121641 eV
| Occupation number: 0.00000000
Overall HOMO-LUMO gap: 12.56449272 eV.
Calculating total energy contributions from superposition of free atom densities.
Total energy components:
| Sum of eigenvalues : -43.08945336 Ha -1172.52368334 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 : -75.91601099 Ha -2065.77976475 eV
| Total energy, T -> 0 : -75.91601099 Ha -2065.77976475 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -75.91601099 Ha -2065.77976475 eV
Derived energy quantities:
| Kinetic energy : 75.21650867 Ha 2046.74533810 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 : -390.84122778 eV
| Total energy (T->0) per atom : -688.59325492 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy per atom : -688.59325492 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 : -0.33E-13 | 0.30E+00 | 0.49E+01 | 0.45E+00 | . | 0.038 s | 0.038 s
SCF 2 : -0.78E-13 | 0.28E+00 | 0.43E+02 | 0.21E+01 | . | 0.039 s | 0.040 s
Total energy components:
| Sum of eigenvalues : -41.33852675 Ha -1124.87854596 eV
| XC energy correction : -8.70633803 Ha -236.91151180 eV
| XC potential correction : 11.46838875 Ha 312.07073576 eV
| Free-atom electrostatic energy: -35.52816823 Ha -966.77064642 eV
| Hartree energy correction : -1.71698207 Ha -46.72145919 eV
| Entropy correction : 0.00000000 Ha 0.00000000 eV
| ---------------------------
| Total energy : -75.82162633 Ha -2063.21142760 eV
| Total energy, T -> 0 : -75.82162633 Ha -2063.21142760 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -75.82162633 Ha -2063.21142760 eV
Derived energy quantities:
| Kinetic energy : 76.24040140 Ha 2074.60687688 eV
| Electrostatic energy : -143.35568970 Ha -3900.90679269 eV
| Energy correction for multipole
| error in Hartree potential : -0.00119178 Ha -0.03242990 eV
| Sum of eigenvalues per atom : -374.95951532 eV
| Total energy (T->0) per atom : -687.73714253 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy per atom : -687.73714253 eV
Highest occupied state (VBM) at -7.66833547 eV
| Occupation number: 2.00000000
Lowest unoccupied state (CBM) at 1.69091615 eV
| Occupation number: 0.00000000
Overall HOMO-LUMO gap: 9.35925162 eV.
| Chemical Potential : -2.80805007 eV
Self-consistency cycle not yet converged - restarting mixer to attempt better convergence.
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 : -0.206321142760261E+04 eV
| Total energy corrected : -0.206321142760261E+04 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -0.206321142760261E+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 : 20211129, Time : 075849.222
------------------------------------------------------------
Convergence: q app. | density | eigen (eV) | Etot (eV) | forces (eV/A) | CPU time | Clock time
SCF 1 : -0.16E-13 | 0.26E+00 | -0.11E+04 | -0.21E+04 | . | 0.034 s | 0.033 s
SCF 2 : -0.45E-13 | 0.76E-02 | 0.16E-01 | 0.27E-03 | . | 0.034 s | 0.034 s
SCF 3 : -0.29E-13 | 0.59E-02 | 0.81E-01 | 0.38E-03 | . | 0.035 s | 0.035 s
SCF 4 : -0.12E-12 | 0.27E-03 | 0.37E-01 | 0.20E-05 | . | 0.036 s | 0.036 s
SCF 5 : -0.24E-13 | 0.52E-04 | 0.17E-02 | 0.22E-07 | . | 0.035 s | 0.035 s
SCF 6 : -0.11E-12 | 0.12E-04 | -0.89E-03 | -0.29E-07 | . | 0.037 s | 0.037 s
SCF 7 : -0.45E-13 | 0.13E-05 | 0.93E-04 | -0.32E-08 | . | 0.037 s | 0.038 s
SCF 8 : -0.41E-13 | 0.90E-08 | 0.85E-06 | 0.17E-10 | . | 0.034 s | 0.035 s
SCF 9 : -0.20E-13 | 0.39E-08 | -0.34E-06 | -0.12E-10 | 0.72E+01 | 0.103 s | 0.103 s
Total energy components:
| Sum of eigenvalues : -41.28846430 Ha -1123.51627744 eV
| XC energy correction : -8.71508157 Ha -237.14943560 eV
| XC potential correction : 11.47976697 Ha 312.38035309 eV
| Free-atom electrostatic energy: -35.52816823 Ha -966.77064642 eV
| Hartree energy correction : -1.76267108 Ha -47.96472038 eV
| Entropy correction : 0.00000000 Ha 0.00000000 eV
| ---------------------------
| Total energy : -75.81461821 Ha -2063.02072676 eV
| Total energy, T -> 0 : -75.81461821 Ha -2063.02072676 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -75.81461821 Ha -2063.02072676 eV
Derived energy quantities:
| Kinetic energy : 76.01251591 Ha 2068.40579724 eV
| Electrostatic energy : -143.11205255 Ha -3894.27708840 eV
| Energy correction for multipole
| error in Hartree potential : -0.00196453 Ha -0.05345756 eV
| Sum of eigenvalues per atom : -374.50542581 eV
| Total energy (T->0) per atom : -687.67357559 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy per atom : -687.67357559 eV
Highest occupied state (VBM) at -7.15022199 eV
| Occupation number: 2.00000000
Lowest unoccupied state (CBM) at 1.44619903 eV
| Occupation number: 0.00000000
Overall HOMO-LUMO gap: 8.59642103 eV.
| Chemical Potential : -2.88054122 eV
Self-consistency cycle converged.
Removing unitary transformations (pure translations, rotations) from forces on atoms.
Atomic forces before filtering:
| Net force on center of mass : 0.853751E-02 0.190966E-01 -0.136769E-11 eV/A
| Net torque on center of mass: 0.425323E-12 -0.328228E-12 -0.191567E-02 eV
Atomic forces after filtering:
| Net force on center of mass : 0.000000E+00 0.000000E+00 0.405649E-27 eV/A
| Net torque on center of mass: 0.100374E-27 0.155553E-27 0.113290E-14 eV
Energy and forces in a compact form:
| Total energy uncorrected : -0.206302072675943E+04 eV
| Total energy corrected : -0.206302072675943E+04 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -0.206302072675943E+04 eV
Total atomic forces (unitary forces cleaned) [eV/Ang]:
| 1 -0.478299830661005E+01 -0.616960341437854E+01 0.162259424656531E-27
| 2 0.692109878170016E+01 -0.419925410034428E+00 0.000000000000000E+00
| 3 -0.213810047509011E+01 0.658952882441297E+01 0.243389136984796E-27
Have a nice day.
------------------------------------------------------------
|
