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|
------------------------------------------------------------
| Number of atoms : 3
| Number of spin channels : 1
------------------------------------------------------------
* WARNING: Ignoring velocity specification in geometry.in without MD request.
* WARNING: Ignoring velocity specification in geometry.in without MD request.
* WARNING: Ignoring velocity specification in geometry.in without MD request.
| 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.
------------------------------------------------------------
| 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 1001 iterations before the initial mixing cycle
is restarted anyway using the sc_init_iter criterion / keyword.
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.
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 : 9
| Maximum number of basis functions : 24
| Number of Kohn-Sham states (occupied + empty): 11
------------------------------------------------------------
Preparing all fixed parts of the calculation.
------------------------------------------------------------
Assembling full basis from fixed parts.
| Species O : atomic orbital 1 s accepted.
| Species O : hydro orbital 3 s accepted.
| Species O : atomic orbital 2 s accepted.
| Species O : atomic orbital 2 p accepted.
| Species O : hydro orbital 2 p accepted.
| Species O : hydro orbital 3 d accepted.
| Species H : atomic orbital 1 s accepted.
| Species H : hydro orbital 2 s accepted.
| Species H : hydro orbital 2 p accepted.
Basis size parameters after reduction:
| Total number of radial functions: 9
| Total number of basis functions : 24
Per-task memory consumption for arrays in subroutine allocate_ext:
| 2.998708MB.
Testing on-site integration grid accuracy.
| Species Function <phi|h_atom|phi> (log., in eV) <phi|h_atom|phi> (rad., in eV)
1 1 -511.1960429777 -511.1959399133
1 2 14.8973166466 14.8974402823
1 3 -21.2682165807 -21.2682317485
1 4 -9.1890598667 -9.1892026751
1 5 8.1915160719 8.1720639763
1 6 45.8005976646 45.8005620229
2 7 -6.3246251765 -6.3233331181
2 8 14.1313906092 14.1372326594
2 9 25.3615426212 25.3616852158
Preparing densities etc. for the partition functions (integrals / Hartree potential).
Preparations completed.
max(cpu_time) : 0.078 s.
Wall clock time (cpu1) : 0.077 s.
------------------------------------------------------------
************************** W A R N I N G *******************************
* Skipping the SCF initialization for now - done inside wrapper *
************************************************************************
@ DRIVER MODE: Connecting to host:port localhost 12345
@ DRIVER MODE: Message from server: STATUS
@ DRIVER MODE: Message from server: POSDATA
@ DRIVER MODE: Received positions
------------------------------------------------------------
Begin self-consistency loop: Initialization.
Date : 20211124, Time : 193218.521
------------------------------------------------------------
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
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 = 4.999999999999999 AA, multipole_radius_free = 5.048384829883283 AA.
| Species 1: outer_partition_radius set to 5.048384829883283 AA .
| Species 2: Confinement radius = 4.999999999999999 AA, multipole_radius_free = 5.054417573612229 AA.
| Species 2: outer_partition_radius set to 5.054417573612229 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 0.020 s, elapsed 0.021 s
Integrating overlap matrix.
Time summed over all CPUs for integration: real work 0.010 s, elapsed 0.011 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): -2.59158517 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 -1.48008792 eV
| Occupation number: 0.00000000
Overall HOMO-LUMO gap: 10.80383471 eV.
Calculating total energy contributions from superposition of free atom densities.
Total energy components:
| Sum of eigenvalues : -43.24629230 Ha -1176.79148786 eV
| XC energy correction : -8.51756845 Ha -231.77483013 eV
| XC potential correction : 11.21917906 Ha 305.28939515 eV
| Free-atom electrostatic energy: -35.52816823 Ha -966.77064629 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 2042.47753374 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 : -392.26382929 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 : 0.99E-15 | 0.32E+00 | 0.66E+01 | 0.52E+00 | . | 0.014 s | 0.015 s
SCF 2 : 0.26E-13 | 0.28E+00 | 0.38E+02 | 0.16E+01 | . | 0.016 s | 0.016 s
SCF 3 : 0.20E-13 | 0.12E+00 | -0.20E+02 | -0.50E+00 | . | 0.015 s | 0.015 s
SCF 4 : -0.13E-13 | 0.18E+00 | 0.22E+02 | 0.62E+00 | . | 0.017 s | 0.018 s
SCF 5 : 0.41E-13 | 0.35E-01 | 0.14E+00 | 0.13E-02 | . | 0.015 s | 0.015 s
SCF 6 : 0.17E-13 | 0.34E-01 | 0.41E+01 | 0.23E-01 | . | 0.016 s | 0.016 s
SCF 7 : 0.24E-13 | 0.10E-01 | 0.17E+01 | 0.22E-02 | . | 0.016 s | 0.016 s
SCF 8 : 0.67E-14 | 0.13E-03 | 0.68E-01 | -0.64E-05 | . | 0.016 s | 0.016 s
SCF 9 : -0.57E-14 | 0.37E-03 | -0.66E-01 | 0.27E-05 | . | 0.017 s | 0.017 s
SCF 10 : 0.27E-13 | 0.22E-04 | -0.68E-02 | -0.73E-07 | . | 0.015 s | 0.016 s
SCF 11 : 0.35E-13 | 0.21E-04 | 0.38E-02 | 0.27E-07 | . | 0.016 s | 0.016 s
SCF 12 : 0.40E-13 | 0.10E-05 | -0.16E-03 | 0.73E-08 | . | 0.016 s | 0.016 s
SCF 13 : 0.12E-13 | 0.22E-06 | -0.28E-04 | 0.66E-09 | . | 0.019 s | 0.020 s
SCF 14 : 0.33E-13 | 0.49E-08 | 0.15E-05 | -0.12E-09 | 0.77E+00 | 0.040 s | 0.040 s
Total energy components:
| Sum of eigenvalues : -41.31316851 Ha -1124.18851317 eV
| XC energy correction : -8.74520299 Ha -237.96908118 eV
| XC potential correction : 11.51884212 Ha 313.44364190 eV
| Free-atom electrostatic energy: -35.52816823 Ha -966.77064629 eV
| Hartree energy correction : -1.92161519 Ha -52.28980988 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 : 75.70328525 Ha 2059.99120283 eV
| Electrostatic energy : -142.94739506 Ha -3889.79653026 eV
| Energy correction for multipole
| error in Hartree potential : -0.00370124 Ha -0.10071579 eV
| Sum of eigenvalues per atom : -374.72950439 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 -7.23221392 eV
| Occupation number: 2.00000000
Lowest unoccupied state (CBM) at 0.08020676 eV
| Occupation number: 0.00000000
Overall HOMO-LUMO gap: 7.31242068 eV.
| Chemical Potential : -0.30957819 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 : 0.159568E-01 0.281464E-01 0.354314E-11 eV/A
| Net torque on center of mass: -0.109191E-11 0.848853E-12 -0.176820E-02 eV
Atomic forces after filtering:
| Net force on center of mass : 0.000000E+00 -0.892031E-16 -0.811297E-27 eV/A
| Net torque on center of mass: -0.351308E-27 0.583009E-27 0.708063E-16 eV
Energy and forces in a compact form:
| Total energy uncorrected : -0.206777440861817E+04 eV
| Total energy corrected : -0.206777440861817E+04 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -0.206777440861817E+04 eV
Total atomic forces (unitary forces cleaned) [eV/Ang]:
| 1 -0.481289284665163E+00 -0.615051370384412E+00 0.811297123282653E-27
| 2 0.762033585727896E+00 -0.942008578636939E-01 -0.973556547939183E-27
| 3 -0.280744301062733E+00 0.709252228248106E+00 -0.649037698626122E-27
Removing unitary transformations (pure translations, rotations) from forces on atoms.
Atomic forces before filtering:
| Net force on center of mass : 0.000000E+00 -0.892031E-16 -0.811297E-27 eV/A
| Net torque on center of mass: -0.351308E-27 0.583009E-27 0.708063E-16 eV
Atomic forces after filtering:
| Net force on center of mass : 0.446015E-16 -0.892031E-16 0.252202E-42 eV/A
| Net torque on center of mass: -0.445749E-43 -0.192154E-46 0.472042E-16 eV
@ DRIVER - WARNING: the stress tensor will not be computed
------------------------------------------------------------------------
Atomic structure that was used in the preceding time step of the wrapper
x [A] y [A] z [A]
atom 0.00000000 0.00000000 0.00000000 O
atom 0.95840000 0.00000000 0.00000000 H
atom -0.24000000 0.92790000 0.00000000 H
------------------------------------------------------------------------
@ DRIVER MODE: Message from server: STATUS
@ DRIVER MODE: Message from server: GETFORCE
@ DRIVER MODE: Returning v,forces,stress
@ DRIVER MODE: Message from server: STATUS
@ DRIVER MODE: Message from server: INIT
@ DRIVER MODE: Receiving replica 0
@ DRIVER MODE: Message from server: STATUS
@ DRIVER MODE: Message from server: POSDATA
@ DRIVER MODE: Received positions
------------------------------------------------------------
Begin self-consistency loop: Re-initialization.
Date : 20211124, Time : 193218.937
------------------------------------------------------------
Convergence: q app. | density | eigen (eV) | Etot (eV) | forces (eV/A) | CPU time | Clock time
SCF 1 : -0.74E-14 | 0.17E+00 | -0.11E+04 | -0.21E+04 | . | 0.018 s | 0.018 s
SCF 2 : 0.26E-13 | 0.18E-02 | -0.12E+00 | 0.32E-04 | . | 0.014 s | 0.014 s
SCF 3 : 0.25E-13 | 0.85E-03 | -0.88E-01 | 0.82E-05 | . | 0.015 s | 0.015 s
SCF 4 : 0.92E-14 | 0.38E-03 | -0.17E-01 | 0.74E-05 | . | 0.014 s | 0.015 s
SCF 5 : 0.15E-13 | 0.55E-04 | 0.40E-03 | 0.40E-07 | . | 0.015 s | 0.015 s
SCF 6 : -0.82E-14 | 0.40E-05 | -0.31E-03 | 0.35E-07 | . | 0.015 s | 0.015 s
SCF 7 : 0.17E-13 | 0.25E-05 | 0.28E-03 | 0.38E-07 | . | 0.014 s | 0.015 s
SCF 8 : 0.23E-13 | 0.54E-06 | 0.82E-05 | 0.99E-08 | . | 0.015 s | 0.015 s
SCF 9 : 0.15E-13 | 0.53E-07 | -0.39E-05 | -0.36E-09 | 0.62E+00 | 0.041 s | 0.042 s
Total energy components:
| Sum of eigenvalues : -41.30896187 Ha -1124.07404482 eV
| XC energy correction : -8.74274144 Ha -237.90209882 eV
| XC potential correction : 11.51559497 Ha 313.35528257 eV
| Free-atom electrostatic energy: -35.54057969 Ha -967.10837938 eV
| Hartree energy correction : -1.91275816 Ha -52.04879782 eV
| Entropy correction : 0.00000000 Ha 0.00000000 eV
| ---------------------------
| Total energy : -75.98944619 Ha -2067.77803827 eV
| Total energy, T -> 0 : -75.98944619 Ha -2067.77803827 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -75.98944619 Ha -2067.77803827 eV
Derived energy quantities:
| Kinetic energy : 75.69413642 Ha 2059.74225063 eV
| Electrostatic energy : -142.94084118 Ha -3889.61819008 eV
| Energy correction for multipole
| error in Hartree potential : -0.00367476 Ha -0.09999519 eV
| Sum of eigenvalues per atom : -374.69134827 eV
| Total energy (T->0) per atom : -689.25934609 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy per atom : -689.25934609 eV
Highest occupied state (VBM) at -7.22577518 eV
| Occupation number: 2.00000000
Lowest unoccupied state (CBM) at 0.06333588 eV
| Occupation number: 0.00000000
Overall HOMO-LUMO gap: 7.28911106 eV.
| Chemical Potential : -0.35586812 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 : 0.139600E-01 0.265992E-01 0.189378E-04 eV/A
| Net torque on center of mass: -0.398743E-05 0.369123E-05 -0.202266E-02 eV
Atomic forces after filtering:
| Net force on center of mass : -0.133805E-15 0.000000E+00 -0.108890E-19 eV/A
| Net torque on center of mass: -0.115245E-19 -0.230489E-19 0.000000E+00 eV
Energy and forces in a compact form:
| Total energy uncorrected : -0.206777803826675E+04 eV
| Total energy corrected : -0.206777803826675E+04 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -0.206777803826675E+04 eV
Total atomic forces (unitary forces cleaned) [eV/Ang]:
| 1 -0.346210275412861E+00 -0.520615919604426E+00 -0.966369462150621E-04
| 2 0.587866333819113E+00 -0.830442530429637E-01 0.171037714240380E-03
| 3 -0.241656058406252E+00 0.603660172647390E+00 -0.744007680253175E-04
Removing unitary transformations (pure translations, rotations) from forces on atoms.
Atomic forces before filtering:
| Net force on center of mass : -0.133805E-15 0.000000E+00 -0.108890E-19 eV/A
| Net torque on center of mass: -0.115245E-19 -0.230489E-19 0.000000E+00 eV
Atomic forces after filtering:
| Net force on center of mass : -0.446015E-16 0.000000E+00 0.108890E-19 eV/A
| Net torque on center of mass: 0.000000E+00 -0.230489E-19 0.000000E+00 eV
------------------------------------------------------------------------
Atomic structure that was used in the preceding time step of the wrapper
x [A] y [A] z [A]
atom -0.00044436 0.00021651 0.00068957 O
atom 0.96112981 -0.00029923 0.00096836 H
atom -0.24091781 0.93010946 0.00061317 H
------------------------------------------------------------------------
@ DRIVER MODE: Message from server: STATUS
@ DRIVER MODE: Message from server: GETFORCE
@ DRIVER MODE: Returning v,forces,stress
@ DRIVER MODE: Message from server: STATUS
@ DRIVER MODE: Message from server: INIT
@ DRIVER MODE: Receiving replica 0
@ DRIVER MODE: Message from server: STATUS
@ DRIVER MODE: Message from server: POSDATA
@ DRIVER MODE: Received positions
------------------------------------------------------------
Begin self-consistency loop: Re-initialization.
Date : 20211124, Time : 193219.253
------------------------------------------------------------
Convergence: q app. | density | eigen (eV) | Etot (eV) | forces (eV/A) | CPU time | Clock time
SCF 1 : 0.79E-14 | 0.17E+00 | -0.11E+04 | -0.21E+04 | . | 0.015 s | 0.015 s
SCF 2 : -0.46E-14 | 0.57E-02 | -0.40E+00 | 0.37E-03 | . | 0.015 s | 0.015 s
SCF 3 : 0.24E-13 | 0.27E-02 | -0.28E+00 | 0.94E-04 | . | 0.015 s | 0.015 s
SCF 4 : 0.17E-13 | 0.12E-02 | -0.56E-01 | 0.34E-04 | . | 0.015 s | 0.015 s
SCF 5 : 0.23E-13 | 0.18E-03 | 0.24E-02 | 0.50E-06 | . | 0.015 s | 0.015 s
SCF 6 : 0.56E-14 | 0.16E-04 | -0.20E-02 | -0.14E-07 | . | 0.016 s | 0.016 s
SCF 7 : 0.23E-13 | 0.95E-05 | 0.10E-02 | 0.22E-06 | . | 0.016 s | 0.016 s
SCF 8 : 0.60E-14 | 0.58E-06 | -0.46E-04 | -0.11E-08 | . | 0.016 s | 0.015 s
SCF 9 : 0.16E-13 | 0.94E-07 | -0.67E-05 | -0.55E-09 | 0.17E+00 | 0.042 s | 0.041 s
Total energy components:
| Sum of eigenvalues : -41.29520175 Ha -1123.69961283 eV
| XC energy correction : -8.73477171 Ha -237.68523150 eV
| XC potential correction : 11.50508217 Ha 313.06921464 eV
| Free-atom electrostatic energy: -35.58039842 Ha -968.19190205 eV
| Hartree energy correction : -1.88440711 Ha -51.27732643 eV
| Entropy correction : 0.00000000 Ha 0.00000000 eV
| ---------------------------
| Total energy : -75.98969682 Ha -2067.78485817 eV
| Total energy, T -> 0 : -75.98969682 Ha -2067.78485817 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -75.98969682 Ha -2067.78485817 eV
Derived energy quantities:
| Kinetic energy : 75.66472498 Ha 2058.94192461 eV
| Electrostatic energy : -142.91965009 Ha -3889.04155127 eV
| Energy correction for multipole
| error in Hartree potential : -0.00358822 Ha -0.09764043 eV
| Sum of eigenvalues per atom : -374.56653761 eV
| Total energy (T->0) per atom : -689.26161939 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy per atom : -689.26161939 eV
Highest occupied state (VBM) at -7.20462698 eV
| Occupation number: 2.00000000
Lowest unoccupied state (CBM) at 0.00776804 eV
| Occupation number: 0.00000000
Overall HOMO-LUMO gap: 7.21239502 eV.
| Chemical Potential : -0.51271598 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 : 0.876005E-02 0.192048E-01 -0.105101E-03 eV/A
| Net torque on center of mass: 0.378741E-04 -0.297820E-04 -0.185836E-02 eV
Atomic forces after filtering:
| Net force on center of mass : 0.000000E+00 0.223008E-16 0.435562E-19 eV/A
| Net torque on center of mass: 0.000000E+00 -0.460979E-19 0.118011E-16 eV
Energy and forces in a compact form:
| Total energy uncorrected : -0.206778485817126E+04 eV
| Total energy corrected : -0.206778485817126E+04 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -0.206778485817126E+04 eV
Total atomic forces (unitary forces cleaned) [eV/Ang]:
| 1 -0.379206693138905E-01 -0.143279288389104E+00 -0.198278000456652E-03
| 2 0.128334583644701E+00 -0.412995349109574E-01 -0.536633988704637E-04
| 3 -0.904139143308108E-01 0.184578823300061E+00 0.251941399327115E-03
Removing unitary transformations (pure translations, rotations) from forces on atoms.
Atomic forces before filtering:
| Net force on center of mass : 0.000000E+00 0.223008E-16 0.435562E-19 eV/A
| Net torque on center of mass: 0.000000E+00 -0.460979E-19 0.118011E-16 eV
Atomic forces after filtering:
| Net force on center of mass : 0.000000E+00 0.223008E-16 -0.435562E-19 eV/A
| Net torque on center of mass: 0.230489E-19 -0.460979E-19 0.000000E+00 eV
------------------------------------------------------------------------
Atomic structure that was used in the preceding time step of the wrapper
x [A] y [A] z [A]
atom -0.00100165 0.00014289 0.00058768 O
atom 0.96928604 -0.00194292 0.00060912 H
atom -0.24466825 0.93783534 0.00187299 H
------------------------------------------------------------------------
@ DRIVER MODE: Message from server: STATUS
@ DRIVER MODE: Message from server: GETFORCE
@ DRIVER MODE: Returning v,forces,stress
@ DRIVER MODE: Message from server: STATUS
@ DRIVER MODE: Message from server: INIT
@ DRIVER MODE: Receiving replica 0
@ DRIVER MODE: Message from server: STATUS
@ DRIVER MODE: Message from server: POSDATA
@ DRIVER MODE: Received positions
------------------------------------------------------------
Begin self-consistency loop: Re-initialization.
Date : 20211124, Time : 193219.565
------------------------------------------------------------
Convergence: q app. | density | eigen (eV) | Etot (eV) | forces (eV/A) | CPU time | Clock time
SCF 1 : 0.23E-13 | 0.17E+00 | -0.11E+04 | -0.21E+04 | . | 0.015 s | 0.015 s
SCF 2 : 0.15E-13 | 0.71E-02 | -0.50E+00 | 0.58E-03 | . | 0.014 s | 0.014 s
SCF 3 : 0.24E-13 | 0.33E-02 | -0.34E+00 | 0.14E-03 | . | 0.015 s | 0.014 s
SCF 4 : 0.32E-14 | 0.15E-02 | -0.70E-01 | 0.45E-04 | . | 0.015 s | 0.015 s
SCF 5 : 0.26E-13 | 0.22E-03 | 0.35E-02 | 0.74E-06 | . | 0.015 s | 0.016 s
SCF 6 : 0.25E-13 | 0.22E-04 | -0.28E-02 | -0.61E-07 | . | 0.016 s | 0.016 s
SCF 7 : 0.17E-13 | 0.12E-04 | 0.12E-02 | 0.26E-06 | . | 0.016 s | 0.016 s
SCF 8 : 0.24E-13 | 0.84E-06 | -0.43E-04 | 0.14E-08 | . | 0.015 s | 0.015 s
SCF 9 : 0.12E-13 | 0.16E-06 | -0.16E-04 | -0.85E-09 | 0.39E+00 | 0.038 s | 0.038 s
Total energy components:
| Sum of eigenvalues : -41.27827944 Ha -1123.23913344 eV
| XC energy correction : -8.72498928 Ha -237.41903815 eV
| XC potential correction : 11.49217905 Ha 312.71810297 eV
| Free-atom electrostatic energy: -35.62849919 Ha -969.50079050 eV
| Hartree energy correction : -1.85003021 Ha -50.34188340 eV
| Entropy correction : 0.00000000 Ha 0.00000000 eV
| ---------------------------
| Total energy : -75.98961907 Ha -2067.78274253 eV
| Total energy, T -> 0 : -75.98961907 Ha -2067.78274253 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -75.98961907 Ha -2067.78274253 eV
Derived energy quantities:
| Kinetic energy : 75.62926670 Ha 2057.97705561 eV
| Electrostatic energy : -142.89389649 Ha -3888.34076000 eV
| Energy correction for multipole
| error in Hartree potential : -0.00348404 Ha -0.09480546 eV
| Sum of eigenvalues per atom : -374.41304448 eV
| Total energy (T->0) per atom : -689.26091418 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy per atom : -689.26091418 eV
Highest occupied state (VBM) at -7.17852186 eV
| Occupation number: 2.00000000
Lowest unoccupied state (CBM) at -0.06319765 eV
| Occupation number: 0.00000000
Overall HOMO-LUMO gap: 7.11532422 eV.
| Chemical Potential : -0.70462562 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 : 0.228006E-02 0.870334E-02 -0.325285E-03 eV/A
| Net torque on center of mass: 0.102712E-03 -0.847606E-04 -0.134756E-02 eV
Atomic forces after filtering:
| Net force on center of mass : 0.000000E+00 -0.446015E-16 0.174225E-18 eV/A
| Net torque on center of mass: 0.921958E-19 -0.921958E-19 0.472042E-16 eV
Energy and forces in a compact form:
| Total energy uncorrected : -0.206778274253096E+04 eV
| Total energy corrected : -0.206778274253096E+04 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -0.206778274253096E+04 eV
Total atomic forces (unitary forces cleaned) [eV/Ang]:
| 1 0.334449749421270E+00 0.278485358021322E+00 0.125572093902005E-02
| 2 -0.422191262841187E+00 0.125345580981268E-01 -0.146676562622109E-03
| 3 0.877415134199178E-01 -0.291019916119449E+00 -0.110904437639794E-02
Removing unitary transformations (pure translations, rotations) from forces on atoms.
Atomic forces before filtering:
| Net force on center of mass : 0.000000E+00 -0.446015E-16 0.174225E-18 eV/A
| Net torque on center of mass: 0.921958E-19 -0.921958E-19 0.472042E-16 eV
Atomic forces after filtering:
| Net force on center of mass : 0.111504E-16 0.446015E-16 0.000000E+00 eV/A
| Net torque on center of mass: 0.921958E-19 -0.921958E-19 0.354032E-16 eV
------------------------------------------------------------------------
Atomic structure that was used in the preceding time step of the wrapper
x [A] y [A] z [A]
atom -0.00152706 -0.00054949 0.00061595 O
atom 0.97993442 -0.00415465 0.00105781 H
atom -0.24998067 0.94638047 0.00424181 H
------------------------------------------------------------------------
@ DRIVER MODE: Message from server: STATUS
@ DRIVER MODE: Message from server: GETFORCE
@ DRIVER MODE: Returning v,forces,stress
@ DRIVER MODE: Message from server: STATUS
@ DRIVER MODE: Message from server: INIT
@ DRIVER MODE: Receiving replica 0
@ DRIVER MODE: Message from server: STATUS
@ DRIVER MODE: Message from server: POSDATA
@ DRIVER MODE: Received positions
------------------------------------------------------------
Begin self-consistency loop: Re-initialization.
Date : 20211124, Time : 193219.877
------------------------------------------------------------
Convergence: q app. | density | eigen (eV) | Etot (eV) | forces (eV/A) | CPU time | Clock time
SCF 1 : -0.57E-14 | 0.17E+00 | -0.11E+04 | -0.21E+04 | . | 0.016 s | 0.015 s
SCF 2 : 0.31E-14 | 0.41E-02 | -0.29E+00 | 0.19E-03 | . | 0.015 s | 0.016 s
SCF 3 : 0.32E-13 | 0.19E-02 | -0.20E+00 | 0.46E-04 | . | 0.015 s | 0.015 s
SCF 4 : -0.48E-14 | 0.86E-03 | -0.42E-01 | 0.21E-04 | . | 0.016 s | 0.016 s
SCF 5 : 0.10E-13 | 0.13E-03 | 0.79E-03 | 0.24E-06 | . | 0.016 s | 0.016 s
SCF 6 : 0.98E-14 | 0.10E-04 | -0.11E-02 | -0.24E-08 | . | 0.018 s | 0.018 s
SCF 7 : 0.24E-13 | 0.68E-05 | 0.77E-03 | 0.13E-06 | . | 0.016 s | 0.016 s
SCF 8 : 0.72E-14 | 0.53E-06 | -0.29E-04 | 0.13E-08 | . | 0.016 s | 0.016 s
SCF 9 : 0.67E-14 | 0.10E-06 | -0.81E-05 | -0.51E-09 | 0.69E+00 | 0.039 s | 0.039 s
Total energy components:
| Sum of eigenvalues : -41.26795466 Ha -1122.95818173 eV
| XC energy correction : -8.71927710 Ha -237.26360181 eV
| XC potential correction : 11.48464515 Ha 312.51309492 eV
| Free-atom electrostatic energy: -35.65619843 Ha -970.25452541 eV
| Hartree energy correction : -1.83058986 Ha -49.81288457 eV
| Entropy correction : 0.00000000 Ha 0.00000000 eV
| ---------------------------
| Total energy : -75.98937491 Ha -2067.77609860 eV
| Total energy, T -> 0 : -75.98937491 Ha -2067.77609860 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -75.98937491 Ha -2067.77609860 eV
Derived energy quantities:
| Kinetic energy : 75.60859964 Ha 2057.41467643 eV
| Electrostatic energy : -142.87869745 Ha -3887.92717322 eV
| Energy correction for multipole
| error in Hartree potential : -0.00342243 Ha -0.09312904 eV
| Sum of eigenvalues per atom : -374.31939391 eV
| Total energy (T->0) per atom : -689.25869953 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy per atom : -689.25869953 eV
Highest occupied state (VBM) at -7.16241174 eV
| Occupation number: 2.00000000
Lowest unoccupied state (CBM) at -0.10550262 eV
| Occupation number: 0.00000000
Overall HOMO-LUMO gap: 7.05690913 eV.
| Chemical Potential : -0.83721686 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 : -0.963389E-03 0.216448E-02 -0.527476E-03 eV/A
| Net torque on center of mass: 0.153445E-03 -0.130185E-03 -0.786018E-03 eV
Atomic forces after filtering:
| Net force on center of mass : -0.446015E-16 0.000000E+00 0.000000E+00 eV/A
| Net torque on center of mass: 0.000000E+00 -0.368783E-18 0.708063E-16 eV
Energy and forces in a compact form:
| Total energy uncorrected : -0.206777609860238E+04 eV
| Total energy corrected : -0.206777609860238E+04 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -0.206777609860238E+04 eV
Total atomic forces (unitary forces cleaned) [eV/Ang]:
| 1 0.526546428352600E+00 0.500086340487523E+00 0.323327051739767E-02
| 2 -0.730398056666658E+00 0.584111017783012E-01 0.412161537198451E-05
| 3 0.203851628314058E+00 -0.558497442265824E+00 -0.323739213276965E-02
Removing unitary transformations (pure translations, rotations) from forces on atoms.
Atomic forces before filtering:
| Net force on center of mass : -0.446015E-16 0.000000E+00 0.000000E+00 eV/A
| Net torque on center of mass: 0.000000E+00 -0.368783E-18 0.708063E-16 eV
Atomic forces after filtering:
| Net force on center of mass : -0.446015E-16 0.000000E+00 0.000000E+00 eV/A
| Net torque on center of mass: 0.000000E+00 -0.368783E-18 0.708063E-16 eV
------------------------------------------------------------------------
Atomic structure that was used in the preceding time step of the wrapper
x [A] y [A] z [A]
atom -0.00154082 -0.00059055 0.00044633 O
atom 0.98646958 -0.00700217 0.00087410 H
atom -0.25410520 0.95149554 0.00600999 H
------------------------------------------------------------------------
@ DRIVER MODE: Message from server: STATUS
@ DRIVER MODE: Message from server: GETFORCE
@ DRIVER MODE: Returning v,forces,stress
@ DRIVER MODE: Message from server: STATUS
@ DRIVER MODE: Message from server: INIT
@ DRIVER MODE: Receiving replica 0
@ DRIVER MODE: Message from server: STATUS
@ DRIVER MODE: Message from server: POSDATA
@ DRIVER MODE: Received positions
------------------------------------------------------------
Begin self-consistency loop: Re-initialization.
Date : 20211124, Time : 193220.193
------------------------------------------------------------
Convergence: q app. | density | eigen (eV) | Etot (eV) | forces (eV/A) | CPU time | Clock time
SCF 1 : 0.62E-14 | 0.17E+00 | -0.11E+04 | -0.21E+04 | . | 0.015 s | 0.015 s
SCF 2 : 0.13E-13 | 0.30E-03 | 0.47E-02 | 0.19E-05 | . | 0.015 s | 0.015 s
SCF 3 : 0.17E-13 | 0.22E-03 | 0.29E-02 | 0.27E-05 | . | 0.016 s | 0.015 s
SCF 4 : -0.26E-14 | 0.79E-04 | -0.53E-02 | 0.38E-06 | . | 0.015 s | 0.016 s
SCF 5 : 0.21E-13 | 0.18E-04 | 0.61E-03 | -0.91E-07 | . | 0.014 s | 0.013 s
SCF 6 : 0.90E-14 | 0.32E-05 | 0.40E-04 | -0.11E-07 | . | 0.015 s | 0.015 s
SCF 7 : 0.28E-13 | 0.42E-06 | -0.10E-04 | 0.21E-08 | . | 0.016 s | 0.015 s
SCF 8 : 0.37E-14 | 0.61E-07 | -0.10E-05 | -0.67E-09 | 0.69E+00 | 0.038 s | 0.038 s
Total energy components:
| Sum of eigenvalues : -41.26708620 Ha -1122.93454975 eV
| XC energy correction : -8.71916889 Ha -237.26065725 eV
| XC potential correction : 11.48450259 Ha 312.50921567 eV
| Free-atom electrostatic energy: -35.65672983 Ha -970.26898534 eV
| Hartree energy correction : -1.83087880 Ha -49.82074699 eV
| Entropy correction : 0.00000000 Ha 0.00000000 eV
| ---------------------------
| Total energy : -75.98936113 Ha -2067.77572366 eV
| Total energy, T -> 0 : -75.98936113 Ha -2067.77572366 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -75.98936113 Ha -2067.77572366 eV
Derived energy quantities:
| Kinetic energy : 75.60775225 Ha 2057.39161760 eV
| Electrostatic energy : -142.87794449 Ha -3887.90668401 eV
| Energy correction for multipole
| error in Hartree potential : -0.00341770 Ha -0.09300031 eV
| Sum of eigenvalues per atom : -374.31151658 eV
| Total energy (T->0) per atom : -689.25857455 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy per atom : -689.25857455 eV
Highest occupied state (VBM) at -7.16086043 eV
| Occupation number: 2.00000000
Lowest unoccupied state (CBM) at -0.10538609 eV
| Occupation number: 0.00000000
Overall HOMO-LUMO gap: 7.05547433 eV.
| Chemical Potential : -0.87282705 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 : -0.367726E-03 0.164914E-02 -0.864895E-03 eV/A
| Net torque on center of mass: 0.251482E-03 -0.212090E-03 -0.483440E-03 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: 0.110635E-17 0.737566E-18 0.472042E-16 eV
Energy and forces in a compact form:
| Total energy uncorrected : -0.206777572366103E+04 eV
| Total energy corrected : -0.206777572366103E+04 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -0.206777572366103E+04 eV
Total atomic forces (unitary forces cleaned) [eV/Ang]:
| 1 0.492882061544499E+00 0.499117230159087E+00 0.347959116743205E-02
| 2 -0.724281788245024E+00 0.800633239635954E-01 0.130633777464187E-02
| 3 0.231399726700525E+00 -0.579180554122683E+00 -0.478592894207392E-02
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: 0.110635E-17 0.737566E-18 0.472042E-16 eV
Atomic forces after filtering:
| Net force on center of mass : -0.446015E-16 0.000000E+00 0.000000E+00 eV/A
| Net torque on center of mass: 0.368783E-18 -0.110635E-17 0.708063E-16 eV
------------------------------------------------------------------------
Atomic structure that was used in the preceding time step of the wrapper
x [A] y [A] z [A]
atom -0.00156048 -0.00072446 0.00045281 O
atom 0.98615072 -0.00962614 -0.00053732 H
atom -0.25646779 0.95117586 0.00820183 H
------------------------------------------------------------------------
@ DRIVER MODE: Message from server: STATUS
@ DRIVER MODE: Message from server: GETFORCE
@ DRIVER MODE: Returning v,forces,stress
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Have a nice day.
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