Skip to content

Latest commit

 

History

History
3783 lines (3389 loc) · 187 KB

sem_rpanades.org

File metadata and controls

3783 lines (3389 loc) · 187 KB

An overview of GW and its applications to core level spectroscopy

Why is it called GW anyway?

GW in a nutshell

  • Perturbative methods for solving the many-body problem.
  • The main object in the method is the one-particle Green’s function: \begin{equation*} \LARGE{G(\mathbf{r}, \mathbf{r’}; ω) = ∑_n \frac{f_n(\mathbf{r})f_n*(\mathbf{r’})} {\hbar\omega - ε_n +iη\hbar\text{sgn}(ε_n-μ)}} \end{equation*}
  • Excellent for charge excitations (IPs, EAs, fundamental gaps, CE)
  • Can be used for finite size or extended systems, up to hundreds of atoms.

Derivation

From Hedin’s equations to GW

Practical GW calculations

Quasiparticle equation

Starting from Dyson’s equation in differential form: \begin{equation*} [i\hbar\frac{∂}{∂ t_1} - h(1)]G(1,2)-∫ d3Σ(1,3)G(3,2)=δ(1,2) \end{equation*} Taking the Fourier transform to the energy domain and using the eigenvalue expansion of the Green’s function:

Typical G0W0 algorithm

GW typically scales as $\color{red}{\mathbf{O(N^4)}}$, we are working on reducing the scaling to $\color{green}{\mathbf{O(N^3)}}$

The contour deformation approach for the self-energy

Example application to core level spectroscopy

Software packages implementing GW methods

Computation of the spectral function of the H2O 1s orbital

  • Showcase FHI-aims workflow with a small application
  • The contour deformation technique has a larger scaling for core levels $\color{red}{O(N^5)}$ due to the number of residues: \begin{equation*} \color{red}{NresNoccNvirtN^2aux} \qquad \color{blue}{NωNoccNvirtN^2aux} \end{equation*}
  • Description of satellite structure is expensive due to spectral function

The {{{color(green, geometry.in)}}} file

atom         0.00000000       -0.00000000       -0.00614048  O
atom         0.76443318       -0.00000000        0.58917024  H
atom        -0.76443318        0.00000000        0.58917024  H

The {{{color(green, control.in)}}} file

####################################################
#             H2O molecule calculation
# Using def2-QVPZ basis for light and heavy elements
####################################################


#-------------------General options----------------------------
  xc                     pbe   # DFT functional
  hybrid_xc_coeff        0.45  # Exchange mixing parameter
  qpe_calc               gw    # Single shot GoWo
  KS_method              serial # Solve the geneigenval problem serial algorithm
  override_illconditioning .true. # Override safe options for overlap matrix
  RI_method              v     # Resolution of the identity for GW
  prodbas_threshold      1.e-5 # Prevent ill-conditioning of auxiliary basis set
  spin                   none  # No spin specified, why?             
  partition_type         rho_r2  # Patition type for integration grids
  occupation_type        gaussian 0.000001 # Broadening scheme used to find Fermi level
  empty_states           25000 # Kohn-Sham states beyond the occupied levels
  density_update_method  density_matrix # Density matrix updating scheme
  sc_accuracy_rho        1E-5  # SCF options
  sc_accuracy_eev        1E-5
  sc_accuracy_etot       1E-5
  sc_iter_limit          400
#--------------------------------------------------------------


#-------------------GW specific options------------------------
  anacon_type        1     # Pade analytic continuation
  n_anacon_par       16    # Number of parameters in the Pade approximation
  frequency_points   200   # Number of imaginary frequency points in \Sigma
  contour_def_gw     1 1   # Range of states for which CD is applied
  contour_eta        0.002 # Infinitesimal in Lehmann representation
  state_lower_limit  1     # Lowest single-particle eigenstate
  calc_spectral_func -560 -500 0.001 # Compute spectral function 
#--------------------------------------------------------------


#-------------------Relativistic options-----------------------
  relativistic        none    # Non-relativistic calculation
  override_relativity .true.  # Do not stop the code when questionable input
#--------------------------------------------------------------


#-------------------Density mixing options---------------------
  mixer              pulay
  n_max_pulay        10
  charge_mix_param   0.2
#--------------------------------------------------------------

################################################################################
#
#  FHI-aims code project
#  VB, Fritz-Haber Institut, 2007
#
#  Suggested "safe" defaults for H atom (to be pasted into control.in file)
#
################################################################################
  species        H
   include_min_basis   false         
   pure_gauss          true          
   cut_pot             6.0  2.5  1.0 
   l_hartree           8             
   basis_dep_cutoff    0.d0          
   radial_base         100 7.0       
   radial_multiplier   8             
   angular_grids auto                
   angular             1202          
   angular_acc         1.0e-08       
   angular_min         110           
   basis_acc           1.0e-5        
#     global species definitions
    nucleus             1
    mass                1.00794
#
#
#     
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      1  s   1.
#     ion occupancy
    ion_occ      1  s   0.5
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Basis constructed for dimers: 0.5 A, 0.7 A, 1.0 A, 1.5 A, 2.5 A
#
################################################################################
# H cc-pVQZ
 gaussian 0 3
        82.6400000            0.0020060  
        12.4100000            0.0153430  
         2.8240000            0.0755790  
 gaussian 0 1 0.7977000
 gaussian 0 1 0.2581000
 gaussian 0 1 0.0898900
 gaussian 1 1 2.2920000
 gaussian 1 1 0.8380000
 gaussian 1 1 0.2920000
 gaussian 2 1 2.0620000
 gaussian 2 1 0.6620000
 gaussian 3 1 1.3970000
################################################################################
#
#  FHI-aims code project
#  VB, Fritz-Haber Institut, 2007
#
#  Suggested "safe" defaults for O atom (to be pasted into control.in file)
#
################################################################################
  species        O
   include_min_basis   false         
   pure_gauss          true          
   cut_pot             6.0  2.5  1.0 
   l_hartree           8             
   basis_dep_cutoff    0.d0          
   radial_base         100 7.0       
   radial_multiplier   8             
   angular_grids auto                
   angular             1202          
   angular_acc         1.0e-08       
   angular_min         110           
   basis_acc           1.0e-5        
#     global species definitions
    nucleus             8
    mass                15.9994
#
#
#
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      2  s   2.
    valence      2  p   4.
#     ion occupancy
    ion_occ      2  s   1.
    ion_occ      2  p   3.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 1.0 A, 1.208 A, 1.5 A, 2.0 A, 3.0 A
#
################################################################################
# O cc-pVQZ
 gaussian 0 9
     61420.0000000            0.0000900  
      9199.0000000            0.0006980  
      2091.0000000            0.0036640  
       590.9000000            0.0152180  
       192.3000000            0.0524230  
        69.3200000            0.1459210  
        26.9700000            0.3052580  
        11.1000000            0.3985080  
         4.6820000            0.2169800  
 gaussian 0 9
     61420.0000000           -0.0000200  
      9199.0000000           -0.0001590  
      2091.0000000           -0.0008290  
       590.9000000           -0.0035080  
       192.3000000           -0.0121560  
        69.3200000           -0.0362610  
        26.9700000           -0.0829920  
        11.1000000           -0.1520900  
         4.6820000           -0.1153310  
 gaussian 0 1 1.4280000
 gaussian 0 1 0.5547000
 gaussian 0 1 0.2067000
 gaussian 1 3
        63.4200000            0.0060440  
        14.6600000            0.0417990  
         4.4590000            0.1611430  
 gaussian 1 1 1.5310000
 gaussian 1 1 0.5302000
 gaussian 1 1 0.1750000
 gaussian 2 1 3.7750000
 gaussian 2 1 1.3000000
 gaussian 2 1 0.4440000
 gaussian 3 1 2.6660000
 gaussian 3 1 0.8590000
 gaussian 4 1 1.8460000

The {{{color(green, aims.out)}}} file

------------------------------------------------------------
          Invoking FHI-aims ...

          When using FHI-aims, please cite the following reference:

            Volker Blum, Ralf Gehrke, Felix Hanke, Paula Havu,
            Ville Havu, Xinguo Ren, Karsten Reuter, and Matthias Scheffler,
            'Ab Initio Molecular Simulations with Numeric Atom-Centered Orbitals',
            Computer Physics Communications 180, 2175-2196 (2009)

          In addition, many other developments in FHI-aims are likely important for
          your particular application. A partial list of references is given at the end of
          this file. Thank you for giving credit to the authors of these developments.

          For any questions about FHI-aims, please visit our slack channel at

            https://fhi-aims.slack.com

          and our main development and support site at

            https://aims-git.rz-berlin.mpg.de .

          The latter site, in particular, has a wiki to collect information, as well
          as an issue tracker to log discussions, suggest improvements, and report issues
          or bugs. https://aims-git.rz-berlin.mpg.de is also the main development site
          of the project and all new and updated code versions can be obtained there.
          Please send an email to [email protected] and we will add
          you to these sites. They are for you and everyone is welcome there.

------------------------------------------------------------



  Date     :  20210920, Time     :  144849.255
  Time zero on CPU 1             :   0.120000000000000E-01  s.
  Internal wall clock time zero  :           401381329.255  s.

  FHI-aims created a unique identifier for this run for later identification
  aims_uuid : 1834686C-6A3D-44DB-AA67-5CBBADA1A125

  Build configuration of the current instance of FHI-aims
  -------------------------------------------------------
  FHI-aims version      : 210802
  Commit number         : 8af8a52de
  CMake host system     : Linux-4.9.0-14-amd64
  CMake version         : 3.7.2
  Fortran compiler      : /usr/local/share/intel/parallel_studio_xe_2017/compilers_and_libraries/linux/mpi/intel64/bin/mpiifort (Intel) version 17.0.4.20170411
  Fortran compiler flags: -O3 -ip -fp-model precise
  C compiler            : /usr/local/share/intel/parallel_studio_xe_2017/compilers_and_libraries/linux/bin/intel64/icc (Intel) version 17.0.4.20170411
  C compiler flags      : -O3 -ip -fp-model precise -std=gnu99
  ELPA2 kernel          : AVX2
  Using MPI
  Using ScaLAPACK
  Using LibXC
  Using i-PI
  Using RLSY
  Linking against: /usr/local/share/intel/parallel_studio_xe_2017/compilers_and_libraries_2017/linux/mkl/lib/intel64/libmkl_intel_lp64.so
                   /usr/local/share/intel/parallel_studio_xe_2017/compilers_and_libraries_2017/linux/mkl/lib/intel64/libmkl_sequential.so
                   /usr/local/share/intel/parallel_studio_xe_2017/compilers_and_libraries_2017/linux/mkl/lib/intel64/libmkl_core.so
                   /usr/local/share/intel/parallel_studio_xe_2017/compilers_and_libraries_2017/linux/mkl/lib/intel64/libmkl_scalapack_lp64.so
                   /usr/local/share/intel/parallel_studio_xe_2017/compilers_and_libraries_2017/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.so

  Using        8 parallel tasks.
  Task        0 on host cpch06 reporting.
  Task        1 on host cpch06 reporting.
  Task        2 on host cpch06 reporting.
  Task        3 on host cpch06 reporting.
  Task        4 on host cpch06 reporting.
  Task        5 on host cpch06 reporting.
  Task        6 on host cpch06 reporting.
  Task        7 on host cpch06 reporting.

  Performing system and environment tests:
  | Environment variable OMP_NUM_THREADS correctly set to 1.
  | Checking for ScaLAPACK...
  | Testing pdtran()...
  | All pdtran() tests passed.

  Obtaining array dimensions for all initial allocations:
  
  -----------------------------------------------------------------------
  Parsing control.in (first pass over file, find array dimensions only).
  The contents of control.in will be repeated verbatim below
  unless switched off by setting 'verbatim_writeout .false.' .
  in the first line of control.in .
  -----------------------------------------------------------------------
  
  ####################################################
  #             H2O molecule calculation
  # Using def2-QVPZ basis for light and heavy elements
  ####################################################
  
  
  #-------------------General options----------------------------
    xc                     pbe   # DFT functional
    qpe_calc               gw    # Single shot GoWo
    KS_method              serial # Solve the geneigenval problem serial algorithm
    override_illconditioning .true. # Override safe options for overlap matrix
    RI_method              v     # Resolution of the identity for GW
    prodbas_threshold      1.e-5 # Prevent ill-conditioning of auxiliary basis set
    spin                   none  # No spin specified, why?
    partition_type         rho_r2  # Patition type for integration grids
    occupation_type        gaussian 0.000001 # Broadening scheme used to find Fermi level
    empty_states           25000 # Kohn-Sham states beyond the occupied levels
    density_update_method  density_matrix # Density matrix updating scheme
    sc_accuracy_rho        1E-5  # SCF options
    sc_accuracy_eev        1E-5
    sc_accuracy_etot       1E-5
    sc_iter_limit          400
  #--------------------------------------------------------------
  
  
  #-------------------GW specific options------------------------
    anacon_type        1     # Pade analytic continuation
    n_anacon_par       16    # Number of parameters in the Pade approximation
    frequency_points   200   # Number of imaginary frequency points in \Sigma
    #contour_def_gw    5 5   # Range of states for which CD is applied
    #contour_eta       0.001 # Infinitesimal in Lehmann representation
    state_lower_limit  1     # Lowest single-particle eigenstate
  #--------------------------------------------------------------
  
  
  #-------------------Relativistic options-----------------------
    relativistic        none    # Non-relativistic calculation
    override_relativity .true.  # Do not stop the code when questionable input
  #--------------------------------------------------------------
  
  
  #-------------------Density mixing options---------------------
    mixer              pulay
    n_max_pulay        10
    charge_mix_param   0.2
  #--------------------------------------------------------------
  
  ################################################################################
  #
  #  FHI-aims code project
  #  VB, Fritz-Haber Institut, 2007
  #
  #  Suggested "safe" defaults for H atom (to be pasted into control.in file)
  #
  ################################################################################
    species        H
     include_min_basis   false
     pure_gauss          true
     cut_pot             6.0  2.5  1.0
     l_hartree           8
     basis_dep_cutoff    0.d0
     radial_base         100 7.0
     radial_multiplier   8
     angular_grids auto
     angular             1202
     angular_acc         1.0e-08
     angular_min         110
     basis_acc           1.0e-5
  #     global species definitions
      nucleus             1
      mass                1.00794
  #
  #
  #
  ################################################################################
  #
  #  Definition of "minimal" basis
  #
  ################################################################################
  #     valence basis states
      valence      1  s   1.
  #     ion occupancy
      ion_occ      1  s   0.5
  ################################################################################
  #
  #  Suggested additional basis functions. For production calculations,
  #  uncomment them one after another (the most important basis functions are
  #  listed first).
  #
  #  Basis constructed for dimers: 0.5 A, 0.7 A, 1.0 A, 1.5 A, 2.5 A
  #
  ################################################################################
  # H cc-pVQZ
   gaussian 0 3
        82.6400000            0.0020060
        12.4100000            0.0153430
         2.8240000            0.0755790
   gaussian 0 1 0.7977000
   gaussian 0 1 0.2581000
   gaussian 0 1 0.0898900
   gaussian 1 1 2.2920000
   gaussian 1 1 0.8380000
   gaussian 1 1 0.2920000
   gaussian 2 1 2.0620000
   gaussian 2 1 0.6620000
   gaussian 3 1 1.3970000
  ################################################################################
  #
  #  FHI-aims code project
  #  VB, Fritz-Haber Institut, 2007
  #
  #  Suggested "safe" defaults for O atom (to be pasted into control.in file)
  #
  ################################################################################
    species        O
     include_min_basis   false
     pure_gauss          true
     cut_pot             6.0  2.5  1.0
     l_hartree           8
     basis_dep_cutoff    0.d0
     radial_base         100 7.0
     radial_multiplier   8
     angular_grids auto
     angular             1202
     angular_acc         1.0e-08
     angular_min         110
     basis_acc           1.0e-5
  #     global species definitions
      nucleus             8
      mass                15.9994
  #
  #
  #
  ################################################################################
  #
  #  Definition of "minimal" basis
  #
  ################################################################################
  #     valence basis states
      valence      2  s   2.
      valence      2  p   4.
  #     ion occupancy
      ion_occ      2  s   1.
      ion_occ      2  p   3.
  ################################################################################
  #
  #  Suggested additional basis functions. For production calculations,
  #  uncomment them one after another (the most important basis functions are
  #  listed first).
  #
  #  Constructed for dimers: 1.0 A, 1.208 A, 1.5 A, 2.0 A, 3.0 A
  #
  ################################################################################
  # O cc-pVQZ
   gaussian 0 9
     61420.0000000            0.0000900
      9199.0000000            0.0006980
      2091.0000000            0.0036640
       590.9000000            0.0152180
       192.3000000            0.0524230
        69.3200000            0.1459210
        26.9700000            0.3052580
        11.1000000            0.3985080
         4.6820000            0.2169800
   gaussian 0 9
     61420.0000000           -0.0000200
      9199.0000000           -0.0001590
      2091.0000000           -0.0008290
       590.9000000           -0.0035080
       192.3000000           -0.0121560
        69.3200000           -0.0362610
        26.9700000           -0.0829920
        11.1000000           -0.1520900
         4.6820000           -0.1153310
   gaussian 0 1 1.4280000
   gaussian 0 1 0.5547000
   gaussian 0 1 0.2067000
   gaussian 1 3
        63.4200000            0.0060440
        14.6600000            0.0417990
         4.4590000            0.1611430
   gaussian 1 1 1.5310000
   gaussian 1 1 0.5302000
   gaussian 1 1 0.1750000
   gaussian 2 1 3.7750000
   gaussian 2 1 1.3000000
   gaussian 2 1 0.4440000
   gaussian 3 1 2.6660000
   gaussian 3 1 0.8590000
   gaussian 4 1 1.8460000
  
  -----------------------------------------------------------------------
  Completed first pass over input file control.in .
  -----------------------------------------------------------------------
  
  
  -----------------------------------------------------------------------
  Parsing geometry.in (first pass over file, find array dimensions only).
  The contents of geometry.in will be repeated verbatim below
  unless switched off by setting 'verbatim_writeout .false.' .
  in the first line of geometry.in .
  -----------------------------------------------------------------------
  
  atom         0.00000000       -0.00000000       -0.00614048  O
  atom         0.76443318       -0.00000000        0.58917024  H
  atom        -0.76443318        0.00000000        0.58917024  H
  
  -----------------------------------------------------------------------
  Completed first pass over input file geometry.in .
  -----------------------------------------------------------------------
  

  Basic array size parameters:
  | Number of species                 :        2
  | Number of atoms                   :        3
  | Max. basis fn. angular momentum   :        4
  | Max. atomic/ionic basis occupied n:        2
  | Max. number of basis fn. types    :        1
  | Max. radial fns per species/type  :       22
  | Max. logarithmic grid size        :     1430
  | Max. radial integration grid size :      807
  | Max. angular integration grid size:     1202
  | Max. angular grid division number :        8
  | Radial grid for Hartree potential :     1430
  | Number of spin channels           :        1

------------------------------------------------------------
          Reading file control.in.
------------------------------------------------------------
  XC: Using PBE gradient-corrected functionals.
  GW quasiparticle calculation of excited states will be started after the DFT/HF calculation.
  Kohn-Sham eigenvalues and eigenfunctions calculated by LAPACK via ELSI.
  override_illconditioning: Explicitly overriding any built-in checks for an ill-conditioned overlap matrix.
  *** WARNING: If you use this flag, you should really know what you are doing.
  *** DO NOT keep this flag set by default in all your control.in files.
 The 'V' version of RI (resolution of identity) technique is used.
  Threshold for auxiliary basis singularities:  0.1000E-04
  Spin treatment: No spin polarisation.
  Partition function in integrals calculations: rho / r^2
  Occupation type: Gaussian broadening, width =   0.100000E-05 eV.
  Number of empty states per atom:    25000
  Convergence accuracy of self-consistent charge density:  0.1000E-04
  Convergence accuracy of sum of eigenvalues:  0.1000E-04
  Convergence accuracy of total energy:  0.1000E-04
  Maximum number of s.-c. iterations  :   400
  Using Pade approximation for analytical continuation.
  Number of fitting parameters for analytical continuation :     16
  Number of frequency points used for the self-energy calculation:    200
  Lower limit of the eigenstates for the self-energy correction :      1
  Non-relativistic treatment of kinetic energy.
  override_relativity: Explicitly overriding any built-in relativity checks.
  If you use this flag, you should really know what you are doing.
  Using pulay charge density mixing.
  Pulay mixing - number of memorized iterations:   10
  Charge density mixing - mixing parameter:     0.2000
 
  Reading configuration options for species H                   .
  | Found request to include minimal basis fns. :     F
  | Found request to include pure gaussian fns. :     T
  | Found cutoff potl. onset [A], width [A], scale factor :    6.00000    2.50000    1.00000
  | Found l_max for Hartree potential  :   8
  | Threshold for basis-dependent cutoff potential is   0.000000E+00
  | Found data for basic radial integration grid :   100 points, outermost radius =    7.000 A
  | Found multiplier for basic radial grid :   8
  | Found angular grid specification: automatic.
  | Found max. number of angular integration points per radial shell :  1202
  | Found accuracy criterion for angular integrations : 0.1000E-07
  | Will adapt angular grid densities automatically.
  | Found min. number of angular integration points per radial shell :   110
  | Found basis singularity cutoff : 0.1000E-04
  | Found nuclear charge :   1.0000
  | Found atomic mass :    1.00794000000000      amu
  | Found free-atom valence shell :  1 s   1.000
  | No ionic wave fns used. Skipping ion_occ.
  | Found contracted cartesian Gaussian basis function :  L = 0 ,   3 elementary Gaussians:
  |   alpha = 0.826400E+02 weight = 0.200600E-02
  |   alpha = 0.124100E+02 weight = 0.153430E-01
  |   alpha = 0.282400E+01 weight = 0.755790E-01
  |   In terms of angular momentum, this radial function adds: 
  |     1 s-type basis function
  | Found primitive cartesian Gaussian basis function :  0 0.797700E+00
  |   In terms of angular momentum, this radial function adds: 
  |     1 s-type basis function
  | Found primitive cartesian Gaussian basis function :  0 0.258100E+00
  |   In terms of angular momentum, this radial function adds: 
  |     1 s-type basis function
  | Found primitive cartesian Gaussian basis function :  0 0.898900E-01
  |   In terms of angular momentum, this radial function adds: 
  |     1 s-type basis function
  | Found primitive cartesian Gaussian basis function :  1 0.229200E+01
  |   In terms of angular momentum, this radial function adds: 
  |     3 p-type basis functions
  | Found primitive cartesian Gaussian basis function :  1 0.838000E+00
  |   In terms of angular momentum, this radial function adds: 
  |     3 p-type basis functions
  | Found primitive cartesian Gaussian basis function :  1 0.292000E+00
  |   In terms of angular momentum, this radial function adds: 
  |     3 p-type basis functions
  | Found primitive cartesian Gaussian basis function :  2 0.206200E+01
  |   In terms of angular momentum, this radial function adds: 
  |     5 d-type basis functions
  | Found primitive cartesian Gaussian basis function :  2 0.662000E+00
  |   In terms of angular momentum, this radial function adds: 
  |     5 d-type basis functions
  | Found primitive cartesian Gaussian basis function :  3 0.139700E+01
  |   In terms of angular momentum, this radial function adds: 
  |     7 f-type basis functions
  Species H                   : Missing cutoff potential type.
  Defaulting to exp(1/x)/(1-x)^2 type cutoff potential.
  Species H : No 'logarithmic' tag. Using default grid for free atom:
  | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01
  Species H                   : Using default innermost maximum threshold i_radial=  2 for radial functions.
  Species H                   : Default cutoff onset for free atom density etc. is infinite
  since the product basis is used (hybrid functionals, Hartree-Fock, GW etc.).
  Species H                   : Basic radial grid will be enhanced according to radial_multiplier =   8, to contain   807 grid points.
 
  Reading configuration options for species O                   .
  | Found request to include minimal basis fns. :     F
  | Found request to include pure gaussian fns. :     T
  | Found cutoff potl. onset [A], width [A], scale factor :    6.00000    2.50000    1.00000
  | Found l_max for Hartree potential  :   8
  | Threshold for basis-dependent cutoff potential is   0.000000E+00
  | Found data for basic radial integration grid :   100 points, outermost radius =    7.000 A
  | Found multiplier for basic radial grid :   8
  | Found angular grid specification: automatic.
  | Found max. number of angular integration points per radial shell :  1202
  | Found accuracy criterion for angular integrations : 0.1000E-07
  | Will adapt angular grid densities automatically.
  | Found min. number of angular integration points per radial shell :   110
  | Found basis singularity cutoff : 0.1000E-04
  | Found nuclear charge :   8.0000
  | Found atomic mass :    15.9994000000000      amu
  | Found free-atom valence shell :  2 s   2.000
  | Found free-atom valence shell :  2 p   4.000
  | No ionic wave fns used. Skipping ion_occ.
  | No ionic wave fns used. Skipping ion_occ.
  | Found contracted cartesian Gaussian basis function :  L = 0 ,   9 elementary Gaussians:
  |   alpha = 0.614200E+05 weight = 0.900000E-04
  |   alpha = 0.919900E+04 weight = 0.698000E-03
  |   alpha = 0.209100E+04 weight = 0.366400E-02
  |   alpha = 0.590900E+03 weight = 0.152180E-01
  |   alpha = 0.192300E+03 weight = 0.524230E-01
  |   alpha = 0.693200E+02 weight = 0.145921E+00
  |   alpha = 0.269700E+02 weight = 0.305258E+00
  |   alpha = 0.111000E+02 weight = 0.398508E+00
  |   alpha = 0.468200E+01 weight = 0.216980E+00
  |   In terms of angular momentum, this radial function adds: 
  |     1 s-type basis function
  | Found contracted cartesian Gaussian basis function :  L = 0 ,   9 elementary Gaussians:
  |   alpha = 0.614200E+05 weight = -.200000E-04
  |   alpha = 0.919900E+04 weight = -.159000E-03
  |   alpha = 0.209100E+04 weight = -.829000E-03
  |   alpha = 0.590900E+03 weight = -.350800E-02
  |   alpha = 0.192300E+03 weight = -.121560E-01
  |   alpha = 0.693200E+02 weight = -.362610E-01
  |   alpha = 0.269700E+02 weight = -.829920E-01
  |   alpha = 0.111000E+02 weight = -.152090E+00
  |   alpha = 0.468200E+01 weight = -.115331E+00
  |   In terms of angular momentum, this radial function adds: 
  |     1 s-type basis function
  | Found primitive cartesian Gaussian basis function :  0 0.142800E+01
  |   In terms of angular momentum, this radial function adds: 
  |     1 s-type basis function
  | Found primitive cartesian Gaussian basis function :  0 0.554700E+00
  |   In terms of angular momentum, this radial function adds: 
  |     1 s-type basis function
  | Found primitive cartesian Gaussian basis function :  0 0.206700E+00
  |   In terms of angular momentum, this radial function adds: 
  |     1 s-type basis function
  | Found contracted cartesian Gaussian basis function :  L = 1 ,   3 elementary Gaussians:
  |   alpha = 0.634200E+02 weight = 0.604400E-02
  |   alpha = 0.146600E+02 weight = 0.417990E-01
  |   alpha = 0.445900E+01 weight = 0.161143E+00
  |   In terms of angular momentum, this radial function adds: 
  |     3 p-type basis functions
  | Found primitive cartesian Gaussian basis function :  1 0.153100E+01
  |   In terms of angular momentum, this radial function adds: 
  |     3 p-type basis functions
  | Found primitive cartesian Gaussian basis function :  1 0.530200E+00
  |   In terms of angular momentum, this radial function adds: 
  |     3 p-type basis functions
  | Found primitive cartesian Gaussian basis function :  1 0.175000E+00
  |   In terms of angular momentum, this radial function adds: 
  |     3 p-type basis functions
  | Found primitive cartesian Gaussian basis function :  2 0.377500E+01
  |   In terms of angular momentum, this radial function adds: 
  |     5 d-type basis functions
  | Found primitive cartesian Gaussian basis function :  2 0.130000E+01
  |   In terms of angular momentum, this radial function adds: 
  |     5 d-type basis functions
  | Found primitive cartesian Gaussian basis function :  2 0.444000E+00
  |   In terms of angular momentum, this radial function adds: 
  |     5 d-type basis functions
  | Found primitive cartesian Gaussian basis function :  3 0.266600E+01
  |   In terms of angular momentum, this radial function adds: 
  |     7 f-type basis functions
  | Found primitive cartesian Gaussian basis function :  3 0.859000E+00
  |   In terms of angular momentum, this radial function adds: 
  |     7 f-type basis functions
  | Found primitive cartesian Gaussian basis function :  4 0.184600E+01
  |   In terms of angular momentum, this radial function adds: 
  |     9 g-type basis functions
  Species O                   : Missing cutoff potential type.
  Defaulting to exp(1/x)/(1-x)^2 type cutoff potential.
  Species O : No 'logarithmic' tag. Using default grid for free atom:
  | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01
  Species O                   : Using default innermost maximum threshold i_radial=  2 for radial functions.
  Species O                   : Default cutoff onset for free atom density etc. is infinite
  since the product basis is used (hybrid functionals, Hartree-Fock, GW etc.).
  Species O                   : Basic radial grid will be enhanced according to radial_multiplier =   8, to contain   807 grid points.
 
  Finished reading input file 'control.in'.
 
------------------------------------------------------------


------------------------------------------------------------
          Reading geometry description geometry.in.
------------------------------------------------------------
  | The smallest distance between any two atoms is         0.96889264 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       -0.00614048
  |    2: Species H             0.76443318        0.00000000        0.58917024
  |    3: Species H            -0.76443318        0.00000000        0.58917024

 
  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
  | Maximum stacksize for task 4: unlimited
  | Maximum stacksize for task 5: unlimited
  | Maximum stacksize for task 6: unlimited
  | Maximum stacksize for task 7: 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
  | Current stacksize for task 4: unlimited
  | Current stacksize for task 5: unlimited
  | Current stacksize for task 6: unlimited
  | Current stacksize for task 7: 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).
  Species H: Using default value for prodbas_acc =   1.000000E-02.
  Species H: Using default value max_l_prodbas =     5.
  Species O: Using default value for prodbas_acc =   1.000000E-02.
  Species O: Using default value max_l_prodbas =     5.
 * Species O: Specified min. number of angular integration points is   110
 * The angular momenta for this species require   194 for RI_type 'V'. Increasing angular_min to   194.
  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 .
  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.
  Algorithm-dependent basis array size parameters:
  | n_max_pulay                         :       10
  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.
  Calculation of forces was not defined in control.in. No forces will be calculated.
  Geometry relaxation not requested: no relaxation will be performed.
  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 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.
  Will not use alltoall communication since running on < 1024 CPUs.
  Threshold for basis singularities not set.
  Default threshold for basis singularities:  0.1000E-04
  Partitioning for Hartree potential was not defined. Using partition_type for integrals.
  | Reporting present value of keyword multip_moments_threshold  :       0.10000000E-09
  | This value may affect high angular momentum components of the Hartree potential in periodic systems.
  * Doing correlated calculations, so all empty single-particle states will be included.
  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: density matrix based density update 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.
  Default to 1D ("use_logsbt") integrations for auxiliary 2-center integrals.
  Default onset of logarithmic r-grid for SBT is -38.000000000000
  Default onset of logarithmic k-grid for SBT is -25.000000000000
  Default range of logarithmic r- and k-grid for SBT is  45.000000000000
  Default number of logarithmic r- and k-grid for SBT is   4096
  Set 'collect_eigenvectors' to be '.true.' for all serial calculations. This is mandatory.
  Set 'collect_eigenvectors' to be '.true.' for GW/RPA/MP2, SCREX/COHSEX cluster calculations
  Set 'collect_eigenvectors' to be '.true.' for qpe_calc (quasiparticle energy).
  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 .
  | Since you are using a method that relies on the unoccupied spectrum
  | (MP2,GW,RPA et al.), will use the full Hamiltonian size (see below)
  | as the max. possible number of states (occupied plus empty).

  Structure-dependent array size parameters: 
  | Maximum number of distinct radial functions  :       25
  | Maximum number of basis functions            :      115
  | Number of Kohn-Sham states (occupied + empty):      115
------------------------------------------------------------

------------------------------------------------------------
          Preparing all fixed parts of the calculation.
------------------------------------------------------------
  Determining machine precision:
    2.225073858507201E-308
  Setting up grids for atomic and cluster calculations.
 
 * Minimum radial grid point for logarithmic grid of species            1
 * , r_min =   9.999999747378752E-005 ,
 * is chosen above the minimum radial integration grid point,
 * r_min =   5.159655215165401E-006 .
 * Setting r_grid_min to   2.579827607582700E-006 .
 
 
 * Minimum radial grid point for logarithmic grid of species            2
 * , r_min =   1.249999968422344E-005 ,
 * is chosen above the minimum radial integration grid point,
 * r_min =   2.063866827914613E-005 .
 * Setting r_grid_min to   2.579827607582700E-006 .
 

  Creating wave function, potential, and density for free atoms.

  Species: H

  List of occupied orbitals and eigenvalues:
    n    l              occ      energy [Ha]    energy [eV]
    1    0           1.0000        -0.238600        -6.4926


  Species: O

  List of occupied orbitals and eigenvalues:
    n    l              occ      energy [Ha]    energy [eV]
    1    0           2.0000       -18.898644      -514.2583
    2    0           2.0000        -0.878848       -23.9147
    2    1           4.0000        -0.332128        -9.0377


  Adding cutoff potential to free-atom effective potential.
  Creating fixed part of basis set: Ionic, confined, hydrogenic.
 
  H                    Gaussian:
 
  List of cartesian Gaussian basis orbitals: 
    L    l
    0    0
    0    0
    0    0
    0    0
    1    1
    1    1
    1    1
    2    2
    2    2
    3    3
 
 
  O                    Gaussian:
 
  List of cartesian Gaussian basis orbitals: 
    L    l
    0    0
    0    0
    0    0
    0    0
    0    0
    1    1
    1    1
    1    1
    1    1
    2    2
    2    2
    2    2
    3    3
    3    3
    4    4
 
  Creating atomic-like basis functions for current effective potential.
  Assembling full basis from fixed parts.
  | Species H : gaussian orbital   0 s accepted.
  | Species H : gaussian orbital   0 s accepted.
  | Species H : gaussian orbital   0 s accepted.
  | Species H : gaussian orbital   0 s accepted.
  | Species H : gaussian orbital   1 p accepted.
  | Species H : gaussian orbital   1 p accepted.
  | Species H : gaussian orbital   1 p accepted.
  | Species H : gaussian orbital   2 d accepted.
  | Species H : gaussian orbital   2 d accepted.
  | Species H : gaussian orbital   3 f accepted.
  | Species O : gaussian orbital   0 s accepted.
  | Species O : gaussian orbital   0 s accepted.
  | Species O : gaussian orbital   0 s accepted.
  | Species O : gaussian orbital   0 s accepted.
  | Species O : gaussian orbital   0 s accepted.
  | Species O : gaussian orbital   1 p accepted.
  | Species O : gaussian orbital   1 p accepted.
  | Species O : gaussian orbital   1 p accepted.
  | Species O : gaussian orbital   1 p accepted.
  | Species O : gaussian orbital   2 d accepted.
  | Species O : gaussian orbital   2 d accepted.
  | Species O : gaussian orbital   2 d accepted.
  | Species O : gaussian orbital   3 f accepted.
  | Species O : gaussian orbital   3 f accepted.
  | Species O : gaussian orbital   4 g accepted.
 
  Basis size parameters after reduction:
  | Total number of radial functions:       25
  | Total number of basis functions :      115
 
  Per-task memory consumption for arrays in subroutine allocate_ext:
  |           6.868128MB.
  Testing on-site integration grid accuracy.
  |  Species  Function  <phi|h_atom|phi> (log., in eV)  <phi|h_atom|phi> (rad., in eV)
           1        1                 66.9543016856                 66.9543016814
           1        2                 80.9440492330                 80.9440491616
           1        3                 46.2485412815                 46.2485410915
           1        4                 22.9542283999                 22.9542281783
           1        5                119.9150794209                119.9150792718
           1        6                 95.4140689984                 95.4140683682
           1        7                 50.4865898892                 50.4865891091
           1        8                171.0666911560                171.0666907483
           1        9                 87.9142398331                 87.9142390949
           1       10                155.3029127732                155.3029121495
           2       11               -514.0595839405               -514.0595854029
           2       12                607.0111451249                607.0111405413
           2       13                274.6072326348                274.6072316254
           2       14                153.5325979405                153.5325971029
           2       15                 73.7225913875                 73.7225905602
           2       16                 81.3565108203                 81.3565107901
           2       17                122.5303011331                122.5303007681
           2       18                 75.8746728709                 75.8746721168
           2       19                 34.3363428878                 34.3363422739
           2       20                218.9177453542                218.9177447653
           2       21                147.8581850352                147.8581835597
           2       22                 71.7831007132                 71.7830993479
           2       23                249.7504167368                249.7504156988
           2       24                120.9441017010                120.9441003027
           2       25                235.2477364776                235.2477350153

  Preparing densities etc. for the partition functions (integrals / Hartree potential).

  Preparations completed.
  max(cpu_time)          :      0.372 s.
  Wall clock time (cpu1) :      2.049 s.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency loop: Initialization.

          Date     :  20210920, Time     :  144852.110
------------------------------------------------------------

  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
  Allocating        0.101 MB for KS_eigenvector
  | Estimated number of non-zero basis functions for the Hamiltonian :      115 in task   0
  | Estimated number of non-zero basis functions for the Hamiltonian :      115 in task   1
  | Estimated number of non-zero basis functions for the Hamiltonian :      115 in task   2
  | Estimated number of non-zero basis functions for the Hamiltonian :      115 in task   3
  | Estimated number of non-zero basis functions for the Hamiltonian :      115 in task   4
  | Estimated number of non-zero basis functions for the Hamiltonian :      115 in task   5
  | Estimated number of non-zero basis functions for the Hamiltonian :      115 in task   6
  | Estimated number of non-zero basis functions for the Hamiltonian :      115 in task   7
  | Estimated number of non-zero radial functions for the Hamiltonian:       35 in task   0
  | Estimated number of non-zero radial functions for the Hamiltonian:       35 in task   1
  | Estimated number of non-zero radial functions for the Hamiltonian:       35 in task   2
  | Estimated number of non-zero radial functions for the Hamiltonian:       35 in task   3
  | Estimated number of non-zero radial functions for the Hamiltonian:       35 in task   4
  | Estimated number of non-zero radial functions for the Hamiltonian:       35 in task   5
  | Estimated number of non-zero radial functions for the Hamiltonian:       35 in task   6
  | Estimated number of non-zero radial functions for the Hamiltonian:       35 in task   7

  Initial 3D integrations: Overlap and Hamiltonian matrix.
  | Adapting angular integration grids if requested.
 
  Output of integration grids in suitable form for copy-paste into control.in:
 
  Species H                   :
      division   0.3258  110
      division   0.4845  194
      division   0.6174  302
      division   0.6732  434
      division   0.7063  590
      division   0.7407  770
      division   0.7604  974
      division   1.1972 1202
      division   1.3045  974
      division   1.6873 1202
      division   1.8983  974
      division   2.0980  770
      division   2.2615  590
      division   2.5703  434
      division   2.7609  302
      division   3.1562  194
      outer_grid  110
 
  Species O                   :
      division   0.4596  194
      division   0.5651  302
      division   0.6310  434
      division   0.6841  590
      division   0.7446  770
      division   0.7724  974
      division   1.1674 1202
      division   1.2340  974
      division   1.3245  770
      division   1.5929  590
      division   2.0170  434
      division   2.2352  302
      outer_grid  194
 
  Partitioning the integration grid into batches with parallel hashing+maxmin method.
  | Number of batches:    13146
  | Maximal batch size:     199
  | Minimal batch size:      49
  | Average batch size:      74.812
  | Standard deviation of batch sizes:      24.349

  Integration load balanced across     8 MPI tasks.
  Work distribution over tasks is as follows:
  Task     0 has     122903 integration points.
  Task     1 has     122966 integration points.
  Task     2 has     122966 integration points.
  Task     3 has     122970 integration points.
  Task     4 has     122932 integration points.
  Task     5 has     122906 integration points.
  Task     6 has     122930 integration points.
  Task     7 has     122905 integration points.
  Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage).
  | Net number of integration points:   983478
  | of which are non-zero points    :   983105
  Renormalizing the 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     :       9.9999999715
  | Charge integration error                      :      -0.0000000285
  | Normalization factor for density and gradient :       1.0000000028
  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     :       9.9999999715
  | Charge integration error                      :      -0.0000000285
  | Normalization factor for density and gradient :       1.0000000028
  Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes).
  | Maximal number of non-zero basis functions:      115 in task     0
  | Maximal number of non-zero basis functions:      115 in task     1
  | Maximal number of non-zero basis functions:      115 in task     2
  | Maximal number of non-zero basis functions:      115 in task     3
  | Maximal number of non-zero basis functions:      115 in task     4
  | Maximal number of non-zero basis functions:      115 in task     5
  | Maximal number of non-zero basis functions:      115 in task     6
  | Maximal number of non-zero basis functions:      115 in task     7

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Overlap matrix is not singular
  | Lowest and highest eigenvalues :  0.2953E-03,  0.2968E+01
  Finished singularity check of overlap matrix
  | Time :     0.202 s
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.003 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):   -10.21158211 eV
  Writing Kohn-Sham eigenvalues.

  State    Occupation    Eigenvalue [Ha]    Eigenvalue [eV]
      1       2.00000         -19.005579         -517.16811
      2       2.00000          -1.097557          -29.86604
      3       2.00000          -0.628537          -17.10337
      4       2.00000          -0.510442          -13.88984
      5       2.00000          -0.437691          -11.91017
      6       0.00000          -0.055997           -1.52377
      7       0.00000           0.011523            0.31357
      8       0.00000           0.208102            5.66275
      9       0.00000           0.233422            6.35172
     10       0.00000           0.251987            6.85692
     11       0.00000           0.305461            8.31201
     12       0.00000           0.370820           10.09051
     13       0.00000           0.377209           10.26437
     14       0.00000           0.424630           11.55477
     15       0.00000           0.485386           13.20803
     16       0.00000           0.561149           15.26964
     17       0.00000           0.704608           19.17335
     18       0.00000           0.830510           22.59934
     19       0.00000           0.865633           23.55506
     20       0.00000           1.066711           29.02669
     21       0.00000           1.100337           29.94170
     22       0.00000           1.124536           30.60019
     23       0.00000           1.128950           30.72029
     24       0.00000           1.217001           33.11627
     25       0.00000           1.280594           34.84674
     26       0.00000           1.494005           40.65394
     27       0.00000           1.715386           46.67804
     28       0.00000           1.831143           49.82794
     29       0.00000           1.925341           52.39120
     30       0.00000           1.942090           52.84696
     31       0.00000           2.042507           55.57945
     32       0.00000           2.141745           58.27984
     33       0.00000           2.156300           58.67590
     34       0.00000           2.163233           58.86458
     35       0.00000           2.242771           61.02890
     36       0.00000           2.277364           61.97023
     37       0.00000           2.307687           62.79537
     38       0.00000           2.382020           64.81805
     39       0.00000           2.465521           67.09024
     40       0.00000           2.569134           69.90969
     41       0.00000           2.697074           73.39112
     42       0.00000           2.850768           77.57335
     43       0.00000           2.851716           77.59913
     44       0.00000           2.956074           80.43885
     45       0.00000           3.124010           85.00863
     46       0.00000           3.258554           88.66977
     47       0.00000           3.422981           93.14405
     48       0.00000           3.514278           95.62836
     49       0.00000           3.589964           97.68790
     50       0.00000           3.624287           98.62186
     51       0.00000           3.877014          105.49891
     52       0.00000           3.879192          105.55819
     53       0.00000           4.085937          111.18399
     54       0.00000           4.150347          112.93669
     55       0.00000           4.240638          115.39364
     56       0.00000           4.318973          117.52524
     57       0.00000           4.726664          128.61908
     58       0.00000           4.801792          130.66342
     59       0.00000           5.506839          149.84872
     60       0.00000           5.604102          152.49537
     61       0.00000           5.770314          157.01824
     62       0.00000           5.842305          158.97722
     63       0.00000           6.155418          167.49746
     64       0.00000           6.247669          170.00772
     65       0.00000           6.483759          176.43205
     66       0.00000           6.656734          181.13896
     67       0.00000           6.745036          183.54177
     68       0.00000           6.824300          185.69864
     69       0.00000           6.886585          187.39353
     70       0.00000           6.929565          188.56305
     71       0.00000           7.034278          191.41244
     72       0.00000           7.066609          192.29221
     73       0.00000           7.465569          203.14848
     74       0.00000           7.480478          203.55418
     75       0.00000           7.544405          205.29371
     76       0.00000           7.571692          206.03623
     77       0.00000           7.617645          207.28666
     78       0.00000           7.718813          210.03958
     79       0.00000           7.727304          210.27065
     80       0.00000           7.812416          212.58667
     81       0.00000           7.852324          213.67260
     82       0.00000           8.061942          219.37661
     83       0.00000           8.178506          222.54847
     84       0.00000           8.265488          224.91536
     85       0.00000           8.270171          225.04281
     86       0.00000           8.557463          232.86041
     87       0.00000           8.642360          235.17059
     88       0.00000           8.801426          239.49900
     89       0.00000           9.118121          248.11669
     90       0.00000           9.239841          251.42886
     91       0.00000           9.451911          257.19959
     92       0.00000           9.609562          261.48949
     93       0.00000           9.635719          262.20125
     94       0.00000           9.911668          269.71021
     95       0.00000           9.957202          270.94925
     96       0.00000          10.426230          283.71215
     97       0.00000          10.546566          286.98667
     98       0.00000          10.629426          289.24141
     99       0.00000          10.745092          292.38882
    100       0.00000          10.758110          292.74308
    101       0.00000          10.912691          296.94944
    102       0.00000          11.252359          306.19225
    103       0.00000          11.322971          308.11371
    104       0.00000          11.448627          311.53299
    105       0.00000          11.463578          311.93982
    106       0.00000          11.558069          314.51107
    107       0.00000          12.623675          343.50769
    108       0.00000          12.877868          350.42462
    109       0.00000          13.285474          361.51614
    110       0.00000          13.629071          370.86589
    111       0.00000          13.664729          371.83621
    112       0.00000          13.771876          374.75182
    113       0.00000          15.434693          419.99937
    114       0.00000          15.787416          429.59744
    115       0.00000          42.140054         1146.68920

  Highest occupied state (VBM) at    -11.91017390 eV
  | Occupation number:      2.00000000

  Lowest unoccupied state (CBM) at    -1.52376726 eV
  | Occupation number:      0.00000000

  Overall HOMO-LUMO gap:     10.38640664 eV.
  Calculating total energy contributions from superposition of free atom densities.

  Total energy components:
  | Sum of eigenvalues            :         -43.35961131 Ha       -1179.87505513 eV
  | XC energy correction          :          -9.01212505 Ha        -245.23239984 eV
  | XC potential correction       :          11.58761901 Ha         315.31515619 eV
  | Free-atom electrostatic energy:         -35.67614010 Ha        -970.79716586 eV
  | Hartree energy correction     :           0.00000000 Ha           0.00000000 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :         -76.46025746 Ha       -2080.58946463 eV
  | Total energy, T -> 0          :         -76.46025746 Ha       -2080.58946463 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -76.46025746 Ha       -2080.58946463 eV

  Derived energy quantities:
  | Kinetic energy                :          75.52297145 Ha        2055.08461470 eV
  | Electrostatic energy          :        -142.97110386 Ha       -3890.44167950 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00000000 Ha           0.00000000 eV
  | Sum of eigenvalues per atom                           :        -393.29168504 eV
  | Total energy (T->0) per atom                          :        -693.52982154 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :        -693.52982154 eV
  Initialize hartree_potential_storage
  Max. number of atoms included in rho_multipole:            3

  End scf initialization - timings             :  max(cpu_time)    wall_clock(cpu1)
  | Time for scf. initialization                :        5.520 s           5.896 s
  | Boundary condition initialization           :        0.000 s           0.001 s
  | Integration                                 :        4.604 s           4.609 s
  | Solution of K.-S. eqns.                     :        0.008 s           0.209 s
  | Grid partitioning                           :        0.244 s           0.243 s
  | Preloading free-atom quantities on grid     :        0.220 s           0.276 s
  | Free-atom superposition energy              :        0.068 s           0.066 s
  | Total energy evaluation                     :        0.000 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        0.204 MB (on task 0)
  |   Maximum:        0.204 MB (on task 0)
  |   Average:        0.204 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:        3.659 MB (on task 3 after allocating grid_partition)
  |   Maximum:        5.183 MB (on task 4 after allocating grid_partition)
  |   Average:        4.425 MB
  | Largest tracked array allocation so far:
  |   Minimum:        2.303 MB (all_coords on task 3)
  |   Maximum:        3.319 MB (all_coords on task 4)
  |   Average:        2.814 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work        3.804 s, elapsed        3.815 s
  Integration grid: deviation in total charge (<rho> - N_e) =   9.702012E-09

  Time for density update prior                :  max(cpu_time)    wall_clock(cpu1)
  | self-consistency iterative process          :        0.496 s           0.540 s

------------------------------------------------------------
          Begin self-consistency iteration #    1

  Date     :  20210920, Time     :  144858.547
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the 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     :      10.0000000019
  | Charge integration error                      :       0.0000000019
  | Normalization factor for density and gradient :       0.9999999998

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.126789E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.111105E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.126728E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        0.908 s, elapsed        0.928 s
  | RMS charge density error from multipole expansion :   0.276210E-03

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work        2.937 s, elapsed        2.945 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -6.00875975 eV
  Writing Kohn-Sham eigenvalues.

  State    Occupation    Eigenvalue [Ha]    Eigenvalue [eV]
      1       2.00000         -18.845754         -512.81905
      2       2.00000          -1.019707          -27.74764
      3       2.00000          -0.561684          -15.28421
      4       2.00000          -0.431475          -11.74102
      5       2.00000          -0.355656           -9.67790
      6       0.00000          -0.039230           -1.06751
      7       0.00000           0.029865            0.81267
      8       0.00000           0.226726            6.16953
      9       0.00000           0.258915            7.04544
     10       0.00000           0.270755            7.36762
     11       0.00000           0.338480            9.21051
     12       0.00000           0.394497           10.73481
     13       0.00000           0.394891           10.74554
     14       0.00000           0.440483           11.98614
     15       0.00000           0.503195           13.69264
     16       0.00000           0.592124           16.11251
     17       0.00000           0.714911           19.45371
     18       0.00000           0.850273           23.13711
     19       0.00000           0.884627           24.07192
     20       0.00000           1.089177           29.63801
     21       0.00000           1.122803           30.55302
     22       0.00000           1.159121           31.54130
     23       0.00000           1.163909           31.67158
     24       0.00000           1.254473           34.13595
     25       0.00000           1.315330           35.79195
     26       0.00000           1.530878           41.65730
     27       0.00000           1.738538           47.30802
     28       0.00000           1.854780           50.47114
     29       0.00000           1.945732           52.94605
     30       0.00000           1.995320           54.29542
     31       0.00000           2.058231           56.00732
     32       0.00000           2.164417           58.89680
     33       0.00000           2.170730           59.06856
     34       0.00000           2.189144           59.56964
     35       0.00000           2.260376           61.50797
     36       0.00000           2.300730           62.60604
     37       0.00000           2.333781           63.50540
     38       0.00000           2.426100           66.01755
     39       0.00000           2.489672           67.74743
     40       0.00000           2.607604           70.95652
     41       0.00000           2.733028           74.36948
     42       0.00000           2.883054           78.45190
     43       0.00000           2.897386           78.84189
     44       0.00000           2.996990           81.55225
     45       0.00000           3.160849           86.01109
     46       0.00000           3.315271           90.21312
     47       0.00000           3.476536           94.60137
     48       0.00000           3.580241           97.42331
     49       0.00000           3.652712           99.39536
     50       0.00000           3.683734          100.23950
     51       0.00000           3.927482          106.87223
     52       0.00000           3.936745          107.12429
     53       0.00000           4.134236          112.49827
     54       0.00000           4.200310          114.29626
     55       0.00000           4.289298          116.71773
     56       0.00000           4.369750          118.90694
     57       0.00000           4.776123          129.96492
     58       0.00000           4.847305          131.90189
     59       0.00000           5.532578          150.54911
     60       0.00000           5.632012          153.25485
     61       0.00000           5.795456          157.70237
     62       0.00000           5.865208          159.60044
     63       0.00000           6.187897          168.38125
     64       0.00000           6.280679          170.90598
     65       0.00000           6.519541          177.40574
     66       0.00000           6.698200          182.26729
     67       0.00000           6.781276          184.52792
     68       0.00000           6.856069          186.56312
     69       0.00000           6.915657          188.18459
     70       0.00000           6.968951          189.63479
     71       0.00000           7.056939          192.02908
     72       0.00000           7.090039          192.92977
     73       0.00000           7.495051          203.95071
     74       0.00000           7.504440          204.20619
     75       0.00000           7.571210          206.02311
     76       0.00000           7.600714          206.82594
     77       0.00000           7.645874          208.05481
     78       0.00000           7.750872          210.91197
     79       0.00000           7.753702          210.98897
     80       0.00000           7.832888          213.14371
     81       0.00000           7.879392          214.40917
     82       0.00000           8.088824          220.10810
     83       0.00000           8.219162          223.65477
     84       0.00000           8.305361          226.00038
     85       0.00000           8.310378          226.13689
     86       0.00000           8.597897          233.96069
     87       0.00000           8.694244          236.58242
     88       0.00000           8.831384          240.31419
     89       0.00000           9.195339          250.21791
     90       0.00000           9.310294          253.34600
     91       0.00000           9.527247          259.24957
     92       0.00000           9.705339          264.09570
     93       0.00000           9.713249          264.31096
     94       0.00000           9.986889          271.75708
     95       0.00000          10.031900          272.98190
     96       0.00000          10.499216          285.69821
     97       0.00000          10.623793          289.08812
     98       0.00000          10.725998          291.86926
     99       0.00000          10.835616          294.85211
    100       0.00000          10.846150          295.13876
    101       0.00000          11.009205          299.57570
    102       0.00000          11.333042          308.38775
    103       0.00000          11.421767          310.80209
    104       0.00000          11.545484          314.16860
    105       0.00000          11.551464          314.33133
    106       0.00000          11.645350          316.88608
    107       0.00000          12.713886          345.96245
    108       0.00000          12.947264          352.31299
    109       0.00000          13.374306          363.93337
    110       0.00000          13.719657          373.33087
    111       0.00000          13.756311          374.32828
    112       0.00000          13.865219          377.29180
    113       0.00000          15.517552          422.25409
    114       0.00000          15.873763          431.94706
    115       0.00000          42.282241         1150.55831

  Highest occupied state (VBM) at     -9.67789747 eV
  | Occupation number:      2.00000000

  Lowest unoccupied state (CBM) at    -1.06750974 eV
  | Occupation number:      0.00000000

  Overall HOMO-LUMO gap:      8.61038772 eV.

  Total energy components:
  | Sum of eigenvalues            :         -42.42855168 Ha       -1154.53963341 eV
  | XC energy correction          :          -9.11899017 Ha        -248.14034786 eV
  | XC potential correction       :          11.72764512 Ha         319.12546052 eV
  | Free-atom electrostatic energy:         -35.67614010 Ha        -970.79716586 eV
  | Hartree energy correction     :          -0.90758186 Ha         -24.69655895 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :         -76.40361870 Ha       -2079.04824556 eV
  | Total energy, T -> 0          :         -76.40361870 Ha       -2079.04824556 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -76.40361870 Ha       -2079.04824556 eV

  Derived energy quantities:
  | Kinetic energy                :          76.13556931 Ha        2071.75425063 eV
  | Electrostatic energy          :        -143.42019783 Ha       -3902.66214834 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00001823 Ha           0.00049603 eV
  | Sum of eigenvalues per atom                           :        -384.84654447 eV
  | Total energy (T->0) per atom                          :        -693.01608185 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :        -693.01608185 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work        3.709 s, elapsed        3.724 s
  Integration grid: deviation in total charge (<rho> - N_e) =   9.713087E-09

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.3151E+00
  | Change of sum of eigenvalues  :  0.2534E+02 eV
  | Change of total energy        :  0.1541E+01 eV


------------------------------------------------------------
  End self-consistency iteration #     1       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        1.012 s           1.011 s
  | Charge density update                       :        0.476 s           0.473 s
  | Density mixing                              :        0.028 s           0.026 s
  | Hartree multipole update                    :        0.020 s           0.020 s
  | Hartree multipole summation                 :        0.120 s           0.119 s
  | Integration                                 :        0.368 s           0.369 s
  | Solution of K.-S. eqns.                     :        0.004 s           0.001 s
  | Total energy evaluation                     :        0.004 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        0.204 MB (on task 0)
  |   Maximum:        0.204 MB (on task 0)
  |   Average:        0.204 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:        3.659 MB (on task 3 after allocating grid_partition)
  |   Maximum:        5.183 MB (on task 4 after allocating grid_partition)
  |   Average:        4.425 MB
  | Largest tracked array allocation so far:
  |   Minimum:        2.303 MB (all_coords on task 3)
  |   Maximum:        3.319 MB (all_coords on task 4)
  |   Average:        2.814 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    2

  Date     :  20210920, Time     :  144859.564
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the 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     :      10.0000000031
  | Charge integration error                      :       0.0000000031
  | Normalization factor for density and gradient :       0.9999999997

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.132065E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.121996E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.132336E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        0.915 s, elapsed        0.933 s
  | RMS charge density error from multipole expansion :   0.653310E-03

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work        2.939 s, elapsed        2.947 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -3.09736184 eV
  Highest occupied state (VBM) at     -7.91264589 eV
  | Occupation number:      2.00000000

  Lowest unoccupied state (CBM) at    -0.64044686 eV
  | Occupation number:      0.00000000

  Overall HOMO-LUMO gap:      7.27219904 eV.

  Checking to see if s.c.f. parameters should be adjusted.

  Total energy components:
  | Sum of eigenvalues            :         -41.71948100 Ha       -1135.24483854 eV
  | XC energy correction          :          -9.20445217 Ha        -250.46588720 eV
  | XC potential correction       :          11.83958729 Ha         322.17156201 eV
  | Free-atom electrostatic energy:         -35.67614010 Ha        -970.79716586 eV
  | Hartree energy correction     :          -1.62600774 Ha         -44.24592184 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :         -76.38649373 Ha       -2078.58225144 eV
  | Total energy, T -> 0          :         -76.38649373 Ha       -2078.58225144 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -76.38649373 Ha       -2078.58225144 eV

  Derived energy quantities:
  | Kinetic energy                :          76.44210162 Ha        2080.09541928 eV
  | Electrostatic energy          :        -143.62414318 Ha       -3908.21178351 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00002364 Ha           0.00064317 eV
  | Sum of eigenvalues per atom                           :        -378.41494618 eV
  | Total energy (T->0) per atom                          :        -692.86075048 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :        -692.86075048 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work        3.739 s, elapsed        3.761 s
  Integration grid: deviation in total charge (<rho> - N_e) =   9.864300E-09

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1715E+00
  | Change of sum of eigenvalues  :  0.1929E+02 eV
  | Change of total energy        :  0.4660E+00 eV


------------------------------------------------------------
  End self-consistency iteration #     2       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        1.036 s           1.034 s
  | Charge density update                       :        0.480 s           0.478 s
  | Density mixing                              :        0.048 s           0.045 s
  | Hartree multipole update                    :        0.020 s           0.020 s
  | Hartree multipole summation                 :        0.120 s           0.120 s
  | Integration                                 :        0.372 s           0.369 s
  | Solution of K.-S. eqns.                     :        0.004 s           0.001 s
  | Total energy evaluation                     :        0.004 s           0.000 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        0.205 MB (on task 0)
  |   Maximum:        0.205 MB (on task 0)
  |   Average:        0.205 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:        3.659 MB (on task 3 after allocating grid_partition)
  |   Maximum:        5.183 MB (on task 4 after allocating grid_partition)
  |   Average:        4.425 MB
  | Largest tracked array allocation so far:
  |   Minimum:        2.303 MB (all_coords on task 3)
  |   Maximum:        3.319 MB (all_coords on task 4)
  |   Average:        2.814 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    3

  Date     :  20210920, Time     :  144900.598
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the 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     :      10.0000000083
  | Charge integration error                      :       0.0000000083
  | Normalization factor for density and gradient :       0.9999999992

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.161484E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.124247E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.161583E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        0.920 s, elapsed        0.936 s
  | RMS charge density error from multipole expansion :   0.133168E-02

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work        2.938 s, elapsed        2.945 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -3.72158492 eV
  Highest occupied state (VBM) at     -7.26292315 eV
  | Occupation number:      2.00000000

  Lowest unoccupied state (CBM) at    -0.27741147 eV
  | Occupation number:      0.00000000

  Overall HOMO-LUMO gap:      6.98551168 eV.

  Total energy components:
  | Sum of eigenvalues            :         -41.57237379 Ha       -1131.24184767 eV
  | XC energy correction          :          -9.22680614 Ha        -251.07416956 eV
  | XC potential correction       :          11.86863692 Ha         322.96204282 eV
  | Free-atom electrostatic energy:         -35.67614010 Ha        -970.79716586 eV
  | Hartree energy correction     :          -1.77683686 Ha         -48.35019088 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :         -76.38351996 Ha       -2078.50133116 eV
  | Total energy, T -> 0          :         -76.38351996 Ha       -2078.50133116 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -76.38351996 Ha       -2078.50133116 eV

  Derived energy quantities:
  | Kinetic energy                :          76.05824754 Ha        2069.65021814 eV
  | Electrostatic energy          :        -143.21496136 Ha       -3897.07737974 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00001291 Ha          -0.00035130 eV
  | Sum of eigenvalues per atom                           :        -377.08061589 eV
  | Total energy (T->0) per atom                          :        -692.83377705 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :        -692.83377705 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work        3.829 s, elapsed        3.852 s
  Integration grid: deviation in total charge (<rho> - N_e) =   9.978617E-09

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1073E+00
  | Change of sum of eigenvalues  :  0.4003E+01 eV
  | Change of total energy        :  0.8092E-01 eV


------------------------------------------------------------
  End self-consistency iteration #     3       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        1.080 s           1.077 s
  | Charge density update                       :        0.492 s           0.489 s
  | Density mixing                              :        0.076 s           0.076 s
  | Hartree multipole update                    :        0.020 s           0.020 s
  | Hartree multipole summation                 :        0.124 s           0.121 s
  | Integration                                 :        0.368 s           0.368 s
  | Solution of K.-S. eqns.                     :        0.004 s           0.002 s
  | Total energy evaluation                     :        0.004 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        0.205 MB (on task 0)
  |   Maximum:        0.205 MB (on task 0)
  |   Average:        0.205 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:        3.659 MB (on task 3 after allocating grid_partition)
  |   Maximum:        5.183 MB (on task 4 after allocating grid_partition)
  |   Average:        4.425 MB
  | Largest tracked array allocation so far:
  |   Minimum:        2.303 MB (all_coords on task 3)
  |   Maximum:        3.319 MB (all_coords on task 4)
  |   Average:        2.814 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    4

  Date     :  20210920, Time     :  144901.675
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the 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     :      10.0000000039
  | Charge integration error                      :       0.0000000039
  | Normalization factor for density and gradient :       0.9999999996

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.551727E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.129635E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.548284E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        0.915 s, elapsed        0.934 s
  | RMS charge density error from multipole expansion :   0.146621E-02

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work        2.937 s, elapsed        2.946 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -3.15281373 eV
  Highest occupied state (VBM) at     -6.86433256 eV
  | Occupation number:      2.00000000

  Lowest unoccupied state (CBM) at    -0.13358520 eV
  | Occupation number:      0.00000000

  Overall HOMO-LUMO gap:      6.73074736 eV.

  Total energy components:
  | Sum of eigenvalues            :         -41.41738784 Ha       -1127.02446540 eV
  | XC energy correction          :          -9.24778429 Ha        -251.64501422 eV
  | XC potential correction       :          11.89612026 Ha         323.70990254 eV
  | Free-atom electrostatic energy:         -35.67614010 Ha        -970.79716586 eV
  | Hartree energy correction     :          -1.93813406 Ha         -52.73931111 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :         -76.38332603 Ha       -2078.49605406 eV
  | Total energy, T -> 0          :         -76.38332603 Ha       -2078.49605406 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -76.38332603 Ha       -2078.49605406 eV

  Derived energy quantities:
  | Kinetic energy                :          76.10046857 Ha        2070.79911089 eV
  | Electrostatic energy          :        -143.23601031 Ha       -3897.65015073 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00001755 Ha          -0.00047750 eV
  | Sum of eigenvalues per atom                           :        -375.67482180 eV
  | Total energy (T->0) per atom                          :        -692.83201802 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :        -692.83201802 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work        3.828 s, elapsed        3.851 s
  Integration grid: deviation in total charge (<rho> - N_e) =   1.003486E-08

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.2155E-01
  | Change of sum of eigenvalues  :  0.4217E+01 eV
  | Change of total energy        :  0.5277E-02 eV


------------------------------------------------------------
  End self-consistency iteration #     4       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        1.076 s           1.076 s
  | Charge density update                       :        0.492 s           0.489 s
  | Density mixing                              :        0.076 s           0.076 s
  | Hartree multipole update                    :        0.020 s           0.019 s
  | Hartree multipole summation                 :        0.124 s           0.121 s
  | Integration                                 :        0.372 s           0.369 s
  | Solution of K.-S. eqns.                     :        0.004 s           0.001 s
  | Total energy evaluation                     :        0.004 s           0.000 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        0.205 MB (on task 0)
  |   Maximum:        0.205 MB (on task 0)
  |   Average:        0.205 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:        3.659 MB (on task 3 after allocating grid_partition)
  |   Maximum:        5.183 MB (on task 4 after allocating grid_partition)
  |   Average:        4.425 MB
  | Largest tracked array allocation so far:
  |   Minimum:        2.303 MB (all_coords on task 3)
  |   Maximum:        3.319 MB (all_coords on task 4)
  |   Average:        2.814 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    5

  Date     :  20210920, Time     :  144902.751
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the 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     :      10.0000000077
  | Charge integration error                      :       0.0000000077
  | Normalization factor for density and gradient :       0.9999999992

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.151670E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.130643E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.151276E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        0.919 s, elapsed        0.936 s
  | RMS charge density error from multipole expansion :   0.145049E-02

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work        2.868 s, elapsed        2.888 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -3.26983142 eV
  Highest occupied state (VBM) at     -6.99120341 eV
  | Occupation number:      2.00000000

  Lowest unoccupied state (CBM) at    -0.17198812 eV
  | Occupation number:      0.00000000

  Overall HOMO-LUMO gap:      6.81921529 eV.

  Total energy components:
  | Sum of eigenvalues            :         -41.46283698 Ha       -1128.26119945 eV
  | XC energy correction          :          -9.24177234 Ha        -251.48142058 eV
  | XC potential correction       :          11.88821756 Ha         323.49485900 eV
  | Free-atom electrostatic energy:         -35.67614010 Ha        -970.79716586 eV
  | Hartree energy correction     :          -1.89074619 Ha         -51.44982149 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :         -76.38327805 Ha       -2078.49474838 eV
  | Total energy, T -> 0          :         -76.38327805 Ha       -2078.49474838 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -76.38327805 Ha       -2078.49474838 eV

  Derived energy quantities:
  | Kinetic energy                :          76.12085940 Ha        2071.35397371 eV
  | Electrostatic energy          :        -143.26236511 Ha       -3898.36730152 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00002530 Ha          -0.00068838 eV
  | Sum of eigenvalues per atom                           :        -376.08706648 eV
  | Total energy (T->0) per atom                          :        -692.83158279 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :        -692.83158279 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work        3.828 s, elapsed        3.851 s
  Integration grid: deviation in total charge (<rho> - N_e) =   1.001781E-08

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.8436E-02
  | Change of sum of eigenvalues  : -0.1237E+01 eV
  | Change of total energy        :  0.1306E-02 eV


------------------------------------------------------------
  End self-consistency iteration #     5       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        1.084 s           1.083 s
  | Charge density update                       :        0.492 s           0.489 s
  | Density mixing                              :        0.092 s           0.089 s
  | Hartree multipole update                    :        0.020 s           0.020 s
  | Hartree multipole summation                 :        0.124 s           0.121 s
  | Integration                                 :        0.364 s           0.361 s
  | Solution of K.-S. eqns.                     :        0.004 s           0.002 s
  | Total energy evaluation                     :        0.004 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        0.205 MB (on task 0)
  |   Maximum:        0.205 MB (on task 0)
  |   Average:        0.205 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:        3.659 MB (on task 3 after allocating grid_partition)
  |   Maximum:        5.183 MB (on task 4 after allocating grid_partition)
  |   Average:        4.425 MB
  | Largest tracked array allocation so far:
  |   Minimum:        2.303 MB (all_coords on task 3)
  |   Maximum:        3.319 MB (all_coords on task 4)
  |   Average:        2.814 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    6

  Date     :  20210920, Time     :  144903.835
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the 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     :      10.0000000027
  | Charge integration error                      :       0.0000000027
  | Normalization factor for density and gradient :       0.9999999997

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.887486E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.131579E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.886748E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        0.916 s, elapsed        0.934 s
  | RMS charge density error from multipole expansion :   0.145963E-02

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work        2.861 s, elapsed        2.872 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.001 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -3.24966244 eV
  Highest occupied state (VBM) at     -6.97465163 eV
  | Occupation number:      2.00000000

  Lowest unoccupied state (CBM) at    -0.16264362 eV
  | Occupation number:      0.00000000

  Overall HOMO-LUMO gap:      6.81200801 eV.

  Total energy components:
  | Sum of eigenvalues            :         -41.45656884 Ha       -1128.09063473 eV
  | XC energy correction          :          -9.24266412 Ha        -251.50568722 eV
  | XC potential correction       :          11.88938413 Ha         323.52660309 eV
  | Free-atom electrostatic energy:         -35.67614010 Ha        -970.79716586 eV
  | Hartree energy correction     :          -1.89728931 Ha         -51.62786891 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :         -76.38327824 Ha       -2078.49475364 eV
  | Total energy, T -> 0          :         -76.38327824 Ha       -2078.49475364 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -76.38327824 Ha       -2078.49475364 eV

  Derived energy quantities:
  | Kinetic energy                :          76.12213833 Ha        2071.38877517 eV
  | Electrostatic energy          :        -143.26275246 Ha       -3898.37784159 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00002622 Ha          -0.00071346 eV
  | Sum of eigenvalues per atom                           :        -376.03021158 eV
  | Total energy (T->0) per atom                          :        -692.83158455 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :        -692.83158455 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work        3.828 s, elapsed        3.849 s
  Integration grid: deviation in total charge (<rho> - N_e) =   1.001987E-08

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1015E-02
  | Change of sum of eigenvalues  :  0.1706E+00 eV
  | Change of total energy        : -0.5262E-05 eV


------------------------------------------------------------
  End self-consistency iteration #     6       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        1.096 s           1.095 s
  | Charge density update                       :        0.488 s           0.489 s
  | Density mixing                              :        0.104 s           0.104 s
  | Hartree multipole update                    :        0.020 s           0.019 s
  | Hartree multipole summation                 :        0.124 s           0.121 s
  | Integration                                 :        0.360 s           0.359 s
  | Solution of K.-S. eqns.                     :        0.004 s           0.002 s
  | Total energy evaluation                     :        0.004 s           0.000 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        0.205 MB (on task 0)
  |   Maximum:        0.205 MB (on task 0)
  |   Average:        0.205 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:        3.659 MB (on task 3 after allocating grid_partition)
  |   Maximum:        5.183 MB (on task 4 after allocating grid_partition)
  |   Average:        4.425 MB
  | Largest tracked array allocation so far:
  |   Minimum:        2.303 MB (all_coords on task 3)
  |   Maximum:        3.319 MB (all_coords on task 4)
  |   Average:        2.814 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    7

  Date     :  20210920, Time     :  144904.931
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the 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     :      10.0000000069
  | Charge integration error                      :       0.0000000069
  | Normalization factor for density and gradient :       0.9999999993

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.275421E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.131566E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.276011E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        0.914 s, elapsed        0.932 s
  | RMS charge density error from multipole expansion :   0.145904E-02

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work        2.859 s, elapsed        2.870 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -3.25217406 eV
  Highest occupied state (VBM) at     -6.97885615 eV
  | Occupation number:      2.00000000

  Lowest unoccupied state (CBM) at    -0.16286666 eV
  | Occupation number:      0.00000000

  Overall HOMO-LUMO gap:      6.81598950 eV.

  Total energy components:
  | Sum of eigenvalues            :         -41.45779781 Ha       -1128.12407680 eV
  | XC energy correction          :          -9.24247344 Ha        -251.50049845 eV
  | XC potential correction       :          11.88913443 Ha         323.51980843 eV
  | Free-atom electrostatic energy:         -35.67614010 Ha        -970.79716586 eV
  | Hartree energy correction     :          -1.89600105 Ha         -51.59281346 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :         -76.38327797 Ha       -2078.49474614 eV
  | Total energy, T -> 0          :         -76.38327797 Ha       -2078.49474614 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -76.38327797 Ha       -2078.49474614 eV

  Derived energy quantities:
  | Kinetic energy                :          76.12260624 Ha        2071.40150765 eV
  | Electrostatic energy          :        -143.26341077 Ha       -3898.39575534 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00002679 Ha          -0.00072895 eV
  | Sum of eigenvalues per atom                           :        -376.04135893 eV
  | Total energy (T->0) per atom                          :        -692.83158205 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :        -692.83158205 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work        3.829 s, elapsed        3.852 s
  Integration grid: deviation in total charge (<rho> - N_e) =   1.001915E-08

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.5732E-03
  | Change of sum of eigenvalues  : -0.3344E-01 eV
  | Change of total energy        :  0.7497E-05 eV


------------------------------------------------------------
  End self-consistency iteration #     7       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        1.112 s           1.109 s
  | Charge density update                       :        0.492 s           0.489 s
  | Density mixing                              :        0.120 s           0.118 s
  | Hartree multipole update                    :        0.020 s           0.020 s
  | Hartree multipole summation                 :        0.124 s           0.120 s
  | Integration                                 :        0.360 s           0.360 s
  | Solution of K.-S. eqns.                     :        0.004 s           0.001 s
  | Total energy evaluation                     :        0.004 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        0.205 MB (on task 0)
  |   Maximum:        0.205 MB (on task 0)
  |   Average:        0.205 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:        3.659 MB (on task 3 after allocating grid_partition)
  |   Maximum:        5.183 MB (on task 4 after allocating grid_partition)
  |   Average:        4.425 MB
  | Largest tracked array allocation so far:
  |   Minimum:        2.303 MB (all_coords on task 3)
  |   Maximum:        3.319 MB (all_coords on task 4)
  |   Average:        2.814 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    8

  Date     :  20210920, Time     :  144906.041
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the 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     :      10.0000000081
  | Charge integration error                      :       0.0000000081
  | Normalization factor for density and gradient :       0.9999999992

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.164239E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.131540E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.164313E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        0.916 s, elapsed        0.934 s
  | RMS charge density error from multipole expansion :   0.145847E-02

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work        2.860 s, elapsed        2.870 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.001 s
  Finished solving standard eigenproblem
  | Time :     0.000 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -3.25643152 eV
  Highest occupied state (VBM) at     -6.98209767 eV
  | Occupation number:      2.00000000

  Lowest unoccupied state (CBM) at    -0.16392219 eV
  | Occupation number:      0.00000000

  Overall HOMO-LUMO gap:      6.81817548 eV.

  Total energy components:
  | Sum of eigenvalues            :         -41.45901284 Ha       -1128.15713928 eV
  | XC energy correction          :          -9.24229224 Ha        -251.49556768 eV
  | XC potential correction       :          11.88889759 Ha         323.51336351 eV
  | Free-atom electrostatic energy:         -35.67614010 Ha        -970.79716586 eV
  | Hartree energy correction     :          -1.89473035 Ha         -51.55823599 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :         -76.38327794 Ha       -2078.49474530 eV
  | Total energy, T -> 0          :         -76.38327794 Ha       -2078.49474530 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -76.38327794 Ha       -2078.49474530 eV

  Derived energy quantities:
  | Kinetic energy                :          76.12212615 Ha        2071.38844366 eV
  | Electrostatic energy          :        -143.26311185 Ha       -3898.38762128 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00002700 Ha          -0.00073466 eV
  | Sum of eigenvalues per atom                           :        -376.05237976 eV
  | Total energy (T->0) per atom                          :        -692.83158177 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :        -692.83158177 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work        3.828 s, elapsed        3.847 s
  Integration grid: deviation in total charge (<rho> - N_e) =   1.001875E-08

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1976E-03
  | Change of sum of eigenvalues  : -0.3306E-01 eV
  | Change of total energy        :  0.8427E-06 eV


------------------------------------------------------------
  End self-consistency iteration #     8       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        1.124 s           1.123 s
  | Charge density update                       :        0.488 s           0.489 s
  | Density mixing                              :        0.136 s           0.133 s
  | Hartree multipole update                    :        0.020 s           0.019 s
  | Hartree multipole summation                 :        0.124 s           0.121 s
  | Integration                                 :        0.360 s           0.359 s
  | Solution of K.-S. eqns.                     :        0.004 s           0.002 s
  | Total energy evaluation                     :        0.000 s           0.000 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        0.205 MB (on task 0)
  |   Maximum:        0.205 MB (on task 0)
  |   Average:        0.205 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:        3.659 MB (on task 3 after allocating grid_partition)
  |   Maximum:        5.183 MB (on task 4 after allocating grid_partition)
  |   Average:        4.425 MB
  | Largest tracked array allocation so far:
  |   Minimum:        2.303 MB (all_coords on task 3)
  |   Maximum:        3.319 MB (all_coords on task 4)
  |   Average:        2.814 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    9

  Date     :  20210920, Time     :  144907.165
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the 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     :      10.0000000033
  | Charge integration error                      :       0.0000000033
  | Normalization factor for density and gradient :       0.9999999997

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.178186E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.131527E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.176932E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        0.920 s, elapsed        0.935 s
  | RMS charge density error from multipole expansion :   0.145831E-02

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work        2.936 s, elapsed        2.945 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -3.25583528 eV
  Highest occupied state (VBM) at     -6.98208979 eV
  | Occupation number:      2.00000000

  Lowest unoccupied state (CBM) at    -0.16400835 eV
  | Occupation number:      0.00000000

  Overall HOMO-LUMO gap:      6.81808144 eV.

  Total energy components:
  | Sum of eigenvalues            :         -41.45896478 Ha       -1128.15583153 eV
  | XC energy correction          :          -9.24229271 Ha        -251.49558056 eV
  | XC potential correction       :          11.88889840 Ha         323.51338576 eV
  | Free-atom electrostatic energy:         -35.67614010 Ha        -970.79716586 eV
  | Hartree energy correction     :          -1.89477875 Ha         -51.55955310 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :         -76.38327794 Ha       -2078.49474529 eV
  | Total energy, T -> 0          :         -76.38327794 Ha       -2078.49474529 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -76.38327794 Ha       -2078.49474529 eV

  Derived energy quantities:
  | Kinetic energy                :          76.12223228 Ha        2071.39133167 eV
  | Electrostatic energy          :        -143.26321751 Ha       -3898.39049640 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00002701 Ha          -0.00073504 eV
  | Sum of eigenvalues per atom                           :        -376.05194384 eV
  | Total energy (T->0) per atom                          :        -692.83158176 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :        -692.83158176 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work        3.829 s, elapsed        3.851 s
  Integration grid: deviation in total charge (<rho> - N_e) =   1.001877E-08

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.3973E-04
  | Change of sum of eigenvalues  :  0.1308E-02 eV
  | Change of total energy        :  0.1353E-07 eV


------------------------------------------------------------
  End self-consistency iteration #     9       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        1.148 s           1.147 s
  | Charge density update                       :        0.488 s           0.489 s
  | Density mixing                              :        0.148 s           0.147 s
  | Hartree multipole update                    :        0.020 s           0.019 s
  | Hartree multipole summation                 :        0.124 s           0.121 s
  | Integration                                 :        0.372 s           0.369 s
  | Solution of K.-S. eqns.                     :        0.004 s           0.001 s
  | Total energy evaluation                     :        0.004 s           0.000 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        0.205 MB (on task 0)
  |   Maximum:        0.205 MB (on task 0)
  |   Average:        0.205 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:        3.659 MB (on task 3 after allocating grid_partition)
  |   Maximum:        5.183 MB (on task 4 after allocating grid_partition)
  |   Average:        4.425 MB
  | Largest tracked array allocation so far:
  |   Minimum:        2.303 MB (all_coords on task 3)
  |   Maximum:        3.319 MB (all_coords on task 4)
  |   Average:        2.814 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #   10

  Date     :  20210920, Time     :  144908.313
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the 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     :      10.0000000087
  | Charge integration error                      :       0.0000000087
  | Normalization factor for density and gradient :       0.9999999991

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.283956E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.131527E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.284596E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        0.909 s, elapsed        0.926 s
  | RMS charge density error from multipole expansion :   0.145831E-02

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work        2.936 s, elapsed        2.944 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -3.25591189 eV
  Highest occupied state (VBM) at     -6.98211179 eV
  | Occupation number:      2.00000000

  Lowest unoccupied state (CBM) at    -0.16401751 eV
  | Occupation number:      0.00000000

  Overall HOMO-LUMO gap:      6.81809428 eV.

  Total energy components:
  | Sum of eigenvalues            :         -41.45897840 Ha       -1128.15620213 eV
  | XC energy correction          :          -9.24229063 Ha        -251.49552394 eV
  | XC potential correction       :          11.88889567 Ha         323.51331129 eV
  | Free-atom electrostatic energy:         -35.67614010 Ha        -970.79716586 eV
  | Hartree energy correction     :          -1.89476447 Ha         -51.55916464 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :         -76.38327794 Ha       -2078.49474529 eV
  | Total energy, T -> 0          :         -76.38327794 Ha       -2078.49474529 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -76.38327794 Ha       -2078.49474529 eV

  Derived energy quantities:
  | Kinetic energy                :          76.12221606 Ha        2071.39089013 eV
  | Electrostatic energy          :        -143.26320337 Ha       -3898.39011148 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00002702 Ha          -0.00073517 eV
  | Sum of eigenvalues per atom                           :        -376.05206738 eV
  | Total energy (T->0) per atom                          :        -692.83158176 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :        -692.83158176 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work        3.827 s, elapsed        3.850 s
  Integration grid: deviation in total charge (<rho> - N_e) =   1.001877E-08

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.3647E-05
  | Change of sum of eigenvalues  : -0.3706E-03 eV
  | Change of total energy        :  0.2320E-11 eV


------------------------------------------------------------
  End self-consistency iteration #    10       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        1.164 s           1.160 s
  | Charge density update                       :        0.492 s           0.489 s
  | Density mixing                              :        0.164 s           0.161 s
  | Hartree multipole update                    :        0.020 s           0.020 s
  | Hartree multipole summation                 :        0.120 s           0.120 s
  | Integration                                 :        0.368 s           0.368 s
  | Solution of K.-S. eqns.                     :        0.004 s           0.002 s
  | Total energy evaluation                     :        0.000 s           0.000 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        0.205 MB (on task 0)
  |   Maximum:        0.205 MB (on task 0)
  |   Average:        0.205 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:        3.659 MB (on task 3 after allocating grid_partition)
  |   Maximum:        5.183 MB (on task 4 after allocating grid_partition)
  |   Average:        4.425 MB
  | Largest tracked array allocation so far:
  |   Minimum:        2.303 MB (all_coords on task 3)
  |   Maximum:        3.319 MB (all_coords on task 4)
  |   Average:        2.814 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #   11

  Date     :  20210920, Time     :  144909.474
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the 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     :      10.0000000041
  | Charge integration error                      :       0.0000000041
  | Normalization factor for density and gradient :       0.9999999996

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.143921E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.131527E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.144979E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        0.916 s, elapsed        0.934 s
  | RMS charge density error from multipole expansion :   0.145831E-02

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work        2.937 s, elapsed        2.945 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -3.25590819 eV
  Highest occupied state (VBM) at     -6.98210999 eV
  | Occupation number:      2.00000000

  Lowest unoccupied state (CBM) at    -0.16401841 eV
  | Occupation number:      0.00000000

  Overall HOMO-LUMO gap:      6.81809158 eV.

  Total energy components:
  | Sum of eigenvalues            :         -41.45897785 Ha       -1128.15618715 eV
  | XC energy correction          :          -9.24229068 Ha        -251.49552537 eV
  | XC potential correction       :          11.88889573 Ha         323.51331308 eV
  | Free-atom electrostatic energy:         -35.67614010 Ha        -970.79716586 eV
  | Hartree energy correction     :          -1.89476504 Ha         -51.55917997 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :         -76.38327794 Ha       -2078.49474529 eV
  | Total energy, T -> 0          :         -76.38327794 Ha       -2078.49474529 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -76.38327794 Ha       -2078.49474529 eV

  Derived energy quantities:
  | Kinetic energy                :          76.12221700 Ha        2071.39091587 eV
  | Electrostatic energy          :        -143.26320426 Ha       -3898.39013578 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00002702 Ha          -0.00073518 eV
  | Sum of eigenvalues per atom                           :        -376.05206238 eV
  | Total energy (T->0) per atom                          :        -692.83158176 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :        -692.83158176 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work        3.826 s, elapsed        3.848 s
  Integration grid: deviation in total charge (<rho> - N_e) =   1.001876E-08

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.4999E-06
  | Change of sum of eigenvalues  :  0.1497E-04 eV
  | Change of total energy        : -0.2011E-10 eV


------------------------------------------------------------
  End self-consistency iteration #    11       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        1.172 s           1.168 s
  | Charge density update                       :        0.488 s           0.488 s
  | Density mixing                              :        0.172 s           0.169 s
  | Hartree multipole update                    :        0.020 s           0.019 s
  | Hartree multipole summation                 :        0.124 s           0.121 s
  | Integration                                 :        0.372 s           0.369 s
  | Solution of K.-S. eqns.                     :        0.004 s           0.001 s
  | Total energy evaluation                     :        0.004 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        0.205 MB (on task 0)
  |   Maximum:        0.205 MB (on task 0)
  |   Average:        0.205 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:        3.659 MB (on task 3 after allocating grid_partition)
  |   Maximum:        5.183 MB (on task 4 after allocating grid_partition)
  |   Average:        4.425 MB
  | Largest tracked array allocation so far:
  |   Minimum:        2.303 MB (all_coords on task 3)
  |   Maximum:        3.319 MB (all_coords on task 4)
  |   Average:        2.814 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #   12

  Date     :  20210920, Time     :  144910.643
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the 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     :      10.0000000077
  | Charge integration error                      :       0.0000000077
  | Normalization factor for density and gradient :       0.9999999992

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.108624E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.131527E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.108771E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        0.913 s, elapsed        0.931 s
  | RMS charge density error from multipole expansion :   0.145831E-02

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work        2.936 s, elapsed        2.945 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -3.25590966 eV
  Highest occupied state (VBM) at     -6.98210776 eV
  | Occupation number:      2.00000000

  Lowest unoccupied state (CBM) at    -0.16401632 eV
  | Occupation number:      0.00000000

  Overall HOMO-LUMO gap:      6.81809144 eV.

  Total energy components:
  | Sum of eigenvalues            :         -41.45897711 Ha       -1128.15616716 eV
  | XC energy correction          :          -9.24229088 Ha        -251.49553066 eV
  | XC potential correction       :          11.88889598 Ha         323.51331985 eV
  | Free-atom electrostatic energy:         -35.67614010 Ha        -970.79716586 eV
  | Hartree energy correction     :          -1.89476583 Ha         -51.55920145 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :         -76.38327794 Ha       -2078.49474529 eV
  | Total energy, T -> 0          :         -76.38327794 Ha       -2078.49474529 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -76.38327794 Ha       -2078.49474529 eV

  Derived energy quantities:
  | Kinetic energy                :          76.12221669 Ha        2071.39090724 eV
  | Electrostatic energy          :        -143.26320375 Ha       -3898.39012186 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00002702 Ha          -0.00073518 eV
  | Sum of eigenvalues per atom                           :        -376.05205572 eV
  | Total energy (T->0) per atom                          :        -692.83158176 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :        -692.83158176 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work        4.483 s, elapsed        4.504 s
  Integration grid: deviation in total charge (<rho> - N_e) =   1.001876E-08

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.4059E-06
  | Change of sum of eigenvalues  :  0.1999E-04 eV
  | Change of total energy        : -0.8353E-10 eV


------------------------------------------------------------
  End self-consistency iteration #    12       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        1.252 s           1.250 s
  | Charge density update                       :        0.572 s           0.570 s
  | Density mixing                              :        0.172 s           0.169 s
  | Hartree multipole update                    :        0.020 s           0.019 s
  | Hartree multipole summation                 :        0.124 s           0.120 s
  | Integration                                 :        0.372 s           0.368 s
  | Solution of K.-S. eqns.                     :        0.004 s           0.002 s
  | Total energy evaluation                     :        0.000 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        0.205 MB (on task 0)
  |   Maximum:        0.205 MB (on task 0)
  |   Average:        0.205 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:        3.659 MB (on task 3 after allocating grid_partition)
  |   Maximum:        5.183 MB (on task 4 after allocating grid_partition)
  |   Average:        4.425 MB
  | Largest tracked array allocation so far:
  |   Minimum:        2.303 MB (all_coords on task 3)
  |   Maximum:        3.319 MB (all_coords on task 4)
  |   Average:        2.814 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #   13

  Date     :  20210920, Time     :  144911.894
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the 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     :      10.0000000098
  | Charge integration error                      :       0.0000000098
  | Normalization factor for density and gradient :       0.9999999990

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.179121E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.131527E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.179268E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        0.959 s, elapsed        0.979 s
  | RMS charge density error from multipole expansion :   0.145831E-02

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work        3.399 s, elapsed        3.410 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -3.25590890 eV
  Highest occupied state (VBM) at     -6.98210735 eV
  | Occupation number:      2.00000000

  Lowest unoccupied state (CBM) at    -0.16401618 eV
  | Occupation number:      0.00000000

  Overall HOMO-LUMO gap:      6.81809117 eV.

  Total energy components:
  | Sum of eigenvalues            :         -41.45897693 Ha       -1128.15616212 eV
  | XC energy correction          :          -9.24229090 Ha        -251.49553132 eV
  | XC potential correction       :          11.88889601 Ha         323.51332072 eV
  | Free-atom electrostatic energy:         -35.67614010 Ha        -970.79716586 eV
  | Hartree energy correction     :          -1.89476602 Ha         -51.55920670 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :         -76.38327794 Ha       -2078.49474529 eV
  | Total energy, T -> 0          :         -76.38327794 Ha       -2078.49474529 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -76.38327794 Ha       -2078.49474529 eV

  Derived energy quantities:
  | Kinetic energy                :          76.12221677 Ha        2071.39090963 eV
  | Electrostatic energy          :        -143.26320381 Ha       -3898.39012359 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00002702 Ha          -0.00073518 eV
  | Sum of eigenvalues per atom                           :        -376.05205404 eV
  | Total energy (T->0) per atom                          :        -692.83158176 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :        -692.83158176 eV

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.3728E-07
  | Change of sum of eigenvalues  :  0.5044E-05 eV
  | Change of total energy        : -0.2320E-11 eV

  Writing Kohn-Sham eigenvalues.

  State    Occupation    Eigenvalue [Ha]    Eigenvalue [eV]
      1       2.00000         -18.744255         -510.05713
      2       2.00000          -0.920017          -25.03494
      3       2.00000          -0.473935          -12.89643
      4       2.00000          -0.334694           -9.10748
      5       2.00000          -0.256588           -6.98211
      6       0.00000          -0.006027           -0.16402
      7       0.00000           0.063928            1.73956
      8       0.00000           0.269211            7.32559
      9       0.00000           0.301997            8.21775
     10       0.00000           0.311873            8.48650
     11       0.00000           0.388652           10.57575
     12       0.00000           0.432486           11.76854
     13       0.00000           0.437829           11.91395
     14       0.00000           0.477880           13.00379
     15       0.00000           0.541407           14.73244
     16       0.00000           0.642811           17.49178
     17       0.00000           0.745005           20.27263
     18       0.00000           0.889092           24.19344
     19       0.00000           0.924311           25.15178
     20       0.00000           1.132966           30.82958
     21       0.00000           1.169546           31.82496
     22       0.00000           1.219484           33.18386
     23       0.00000           1.223580           33.29530
     24       0.00000           1.315779           35.80417
     25       0.00000           1.376231           37.44916
     26       0.00000           1.591369           43.30336
     27       0.00000           1.789932           48.70653
     28       0.00000           1.905835           51.86042
     29       0.00000           1.995271           54.29409
     30       0.00000           2.066031           56.21957
     31       0.00000           2.100776           57.16502
     32       0.00000           2.213085           60.22112
     33       0.00000           2.215269           60.28053
     34       0.00000           2.242405           61.01894
     35       0.00000           2.306540           62.76414
     36       0.00000           2.348518           63.90644
     37       0.00000           2.380978           64.78970
     38       0.00000           2.493668           67.85615
     39       0.00000           2.541009           69.14438
     40       0.00000           2.674868           72.78685
     41       0.00000           2.792145           75.97813
     42       0.00000           2.941975           80.05522
     43       0.00000           2.968299           80.77152
     44       0.00000           3.062599           83.33757
     45       0.00000           3.227885           87.83523
     46       0.00000           3.397295           92.44510
     47       0.00000           3.558800           96.83987
     48       0.00000           3.671503           99.90667
     49       0.00000           3.743973          101.87868
     50       0.00000           3.769948          102.58550
     51       0.00000           4.000471          108.85836
     52       0.00000           4.022622          109.46112
     53       0.00000           4.210366          114.56990
     54       0.00000           4.279292          116.44547
     55       0.00000           4.365494          118.79114
     56       0.00000           4.449803          121.08530
     57       0.00000           4.853656          132.07471
     58       0.00000           4.921291          133.91515
     59       0.00000           5.591996          152.16595
     60       0.00000           5.692986          154.91404
     61       0.00000           5.853123          159.27158
     62       0.00000           5.921379          161.12892
     63       0.00000           6.255053          170.20866
     64       0.00000           6.345838          172.67904
     65       0.00000           6.589603          179.31222
     66       0.00000           6.769485          184.20706
     67       0.00000           6.849210          186.37649
     68       0.00000           6.920337          188.31195
     69       0.00000           6.979055          189.90976
     70       0.00000           7.038339          191.52296
     71       0.00000           7.111550          193.51512
     72       0.00000           7.145886          194.44945
     73       0.00000           7.556626          205.62625
     74       0.00000           7.562912          205.79731
     75       0.00000           7.633631          207.72166
     76       0.00000           7.662936          208.51911
     77       0.00000           7.708480          209.75842
     78       0.00000           7.809368          212.50370
     79       0.00000           7.819561          212.78109
     80       0.00000           7.888314          214.65196
     81       0.00000           7.939890          216.05540
     82       0.00000           8.148314          221.72690
     83       0.00000           8.289784          225.57650
     84       0.00000           8.377751          227.97020
     85       0.00000           8.383835          228.13576
     86       0.00000           8.670348          235.93217
     87       0.00000           8.777955          238.86032
     88       0.00000           8.896164          242.07693
     89       0.00000           9.285395          252.66847
     90       0.00000           9.393599          255.61284
     91       0.00000           9.629707          262.03766
     92       0.00000           9.800501          266.68520
     93       0.00000           9.820914          267.24067
     94       0.00000          10.089010          274.53593
     95       0.00000          10.133849          275.75607
     96       0.00000          10.598991          288.41321
     97       0.00000          10.726556          291.88443
     98       0.00000          10.840395          294.98215
     99       0.00000          10.946592          297.87193
    100       0.00000          10.955152          298.10484
    101       0.00000          11.124680          302.71796
    102       0.00000          11.434477          311.14796
    103       0.00000          11.535390          313.89392
    104       0.00000          11.657905          317.22772
    105       0.00000          11.658510          317.24419
    106       0.00000          11.752103          319.79099
    107       0.00000          12.817891          348.79257
    108       0.00000          13.042406          354.90193
    109       0.00000          13.476860          366.72401
    110       0.00000          13.823335          376.15207
    111       0.00000          13.857224          377.07425
    112       0.00000          13.967211          380.06716
    113       0.00000          15.615551          424.92077
    114       0.00000          15.970352          434.57539
    115       0.00000          42.382645         1153.29046

  Highest occupied state (VBM) at     -6.98210735 eV
  | Occupation number:      2.00000000

  Lowest unoccupied state (CBM) at    -0.16401618 eV
  | Occupation number:      0.00000000

  Overall HOMO-LUMO gap:      6.81809117 eV.
  | Chemical Potential                          :    -3.25590890 eV

  Self-consistency cycle converged.


------------------------------------------------------------
  End self-consistency iteration #    13       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.744 s           0.746 s
  | Charge density update                       :        0.000 s           0.000 s
  | Density mixing                              :        0.168 s           0.168 s
  | Hartree multipole update                    :        0.020 s           0.020 s
  | Hartree multipole summation                 :        0.128 s           0.126 s
  | Integration                                 :        0.428 s           0.427 s
  | Solution of K.-S. eqns.                     :        0.004 s           0.002 s
  | Total energy evaluation                     :        0.004 s           0.000 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        0.205 MB (on task 0)
  |   Maximum:        0.205 MB (on task 0)
  |   Average:        0.205 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:        3.659 MB (on task 3 after allocating grid_partition)
  |   Maximum:        5.183 MB (on task 4 after allocating grid_partition)
  |   Average:        4.425 MB
  | Largest tracked array allocation so far:
  |   Minimum:        2.303 MB (all_coords on task 3)
  |   Maximum:        3.319 MB (all_coords on task 4)
  |   Average:        2.814 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

  Energy and forces in a compact form:
  | Total energy uncorrected      :         -0.207849474528721E+04 eV
  | Total energy corrected        :         -0.207849474528721E+04 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -0.207849474528721E+04 eV

  ------------------------------------ 
  Start decomposition of the XC Energy 
  ------------------------------------ 
  X and C from original XC functional choice 
  Hartree-Fock Energy :          0.000000000 Ha              0.000000000 eV
  X Energy            :         -8.917081740 Ha           -242.646139838 eV
  C Energy            :         -0.325209160 Ha             -8.849391487 eV
  Total XC Energy     :         -9.242290899 Ha           -251.495531325 eV
  ------------------------------------ 
  LDA X and C from self-consistent density 
  X Energy LDA        :         -8.102291018 Ha           -220.474556210 eV
  C Energy LDA        :         -0.659919566 Ha            -17.957325053 eV
  ------------------------------------ 
  End decomposition of the XC Energy 
  ------------------------------------ 

------------------------------------------------------------
 
 --------------------------------------------
  Constructing auxiliary basis (full product) ...
 
  Product basis:
  | charge radius: extent of product basis function
  | field radius: extent of its Coulomb potential
  | Species   l  charge radius    field radius  multipol momen
  |    H      0     1.540738 A      1.540738 A       -6.916037E-18 a.u.
  |    H      1     1.719935 A      1.719935 A       -4.755617E-17 a.u.
  |    H      2     1.741090 A      1.741090 A        1.289987E-17 a.u.
  |    H      3     1.850834 A      1.850834 A       -2.647845E-17 a.u.
  |    H      1     1.943589 A      1.943589 A        2.065226E-17 a.u.
  |    H      4     1.943589 A      1.943589 A       -5.492333E-17 a.u.
  |    H      3     2.091510 A      2.091510 A        6.297030E-17 a.u.
  |    H      5     2.250689 A      2.250689 A       -5.747961E-17 a.u.
  |    H      0     2.306396 A      2.306396 A        2.774351E-17 a.u.
  |    H      2     2.392554 A      2.392554 A       -7.469263E-17 a.u.
  |    H      1     2.421982 A      2.421982 A       -2.277055E-16 a.u.
  |    H      3     2.606312 A      2.606312 A        3.242236E-16 a.u.
  |    H      4     2.736928 A      2.736928 A        8.717519E-17 a.u.
  |    H      4     2.804670 A      2.804670 A        3.481406E-16 a.u.
  |    H      0     2.874090 A      2.874090 A       -2.361050E-16 a.u.
  |    H      2     2.909441 A      2.909441 A       -1.809227E-16 a.u.
  |    H      1     2.945227 A      2.945227 A       -8.821544E-18 a.u.
  |    H      3     3.247826 A      3.247826 A       -2.697485E-16 a.u.
  |    H      2     3.998065 A      3.998065 A       -1.652068E-16 a.u.
  |    H      2     3.998065 A      3.998065 A        4.436768E-16 a.u.
  |    H      1     4.047241 A      4.047241 A        5.675197E-16 a.u.
  |    H      0     4.097023 A      4.097023 A       -2.604829E-16 a.u.
  |    H      1     4.921608 A      4.921608 A        7.071742E-16 a.u.
  |    H      0     5.043424 A      5.043424 A       -2.528286E-16 a.u.
  |    H      0     6.846310 A      6.846310 A        2.565054E-16 a.u.
  |    H      5     2.306396 A  9.019552E+01 A            1.951161 a.u.
  |    H      4     2.839168 A  2.911229E+02 A            4.010204 a.u.
  |    H      3     3.287774 A  1.327409E+03 A            3.150680 a.u.
  |    H      2     4.047241 A  1.550050E+04 A            1.999973 a.u.
  |    H      1     4.921608 A  2.036188E+06 A            1.178213 a.u.
  |    H      0     6.846310 A  4.106636E+12 A            0.617554 a.u.
  |    O      0     0.933362 A      0.933362 A       -7.103052E-17 a.u.
  |    O      0     0.956464 A      0.956464 A       -2.967789E-17 a.u.
  |    O      1     0.992193 A      0.992193 A       -1.156826E-17 a.u.
  |    O      0     1.206546 A      1.206546 A       -2.371352E-16 a.u.
  |    O      1     1.251618 A      1.251618 A        2.323404E-17 a.u.
  |    O      2     1.267013 A      1.267013 A        2.664443E-18 a.u.
  |    O      3     1.363441 A      1.363441 A        1.396047E-17 a.u.
  |    O      1     1.397188 A      1.397188 A        1.586828E-17 a.u.
  |    O      4     1.431771 A      1.431771 A        6.233050E-18 a.u.
  |    O      3     1.559690 A      1.559690 A        1.717151E-17 a.u.
  |    O      5     1.637854 A      1.637854 A       -7.268710E-17 a.u.
  |    O      0     1.741090 A      1.741090 A        3.949007E-17 a.u.
  |    O      2     1.762506 A      1.762506 A        2.581467E-17 a.u.
  |    O      1     1.806130 A      1.806130 A        1.712499E-17 a.u.
  |    O      5     1.873600 A      1.873600 A        1.484932E-16 a.u.
  |    O      3     1.919974 A      1.919974 A       -1.026672E-16 a.u.
  |    O      4     1.967496 A      1.967496 A       -6.265784E-17 a.u.
  |    O      0     2.143278 A      2.143278 A        4.311560E-17 a.u.
  |    O      1     2.169640 A      2.169640 A        5.779930E-17 a.u.
  |    O      2     2.169640 A      2.169640 A        5.336136E-17 a.u.
  |    O      5     2.250689 A      2.250689 A       -8.173302E-16 a.u.
  |    O      3     2.363483 A      2.363483 A       -1.863301E-16 a.u.
  |    O      4     2.451772 A      2.451772 A       -1.795346E-16 a.u.
  |    O      3     2.670821 A      2.670821 A        6.421252E-16 a.u.
  |    O      0     2.839168 A      2.839168 A       -1.196742E-16 a.u.
  |    O      5     2.874090 A      2.874090 A       -1.549761E-15 a.u.
  |    O      1     2.945227 A      2.945227 A       -2.505802E-16 a.u.
  |    O      2     2.981454 A      2.981454 A        7.352719E-17 a.u.
  |    O      3     3.247826 A      3.247826 A        1.892654E-15 a.u.
  |    O      4     3.369151 A      3.369151 A       -7.056860E-16 a.u.
  |    O      4     3.369151 A      3.369151 A        2.101640E-15 a.u.
  |    O      0     3.452542 A      3.452542 A        6.658395E-17 a.u.
  |    O      1     3.581514 A      3.581514 A       -1.940867E-16 a.u.
  |    O      2     3.670161 A      3.670161 A        1.040913E-15 a.u.
  |    O      3     4.047241 A      4.047241 A       -4.244186E-16 a.u.
  |    O      0     4.629785 A      4.629785 A        3.592314E-16 a.u.
  |    O      0     4.686731 A      4.686731 A        4.842889E-16 a.u.
  |    O      1     4.861808 A      4.861808 A        3.549878E-16 a.u.
  |    O      2     5.043424 A      5.043424 A       -5.730093E-16 a.u.
  |    O      2     5.105458 A      5.105458 A       -1.710411E-15 a.u.
  |    O      2     5.231825 A      5.231825 A        6.715257E-16 a.u.
  |    O      5     2.909441 A  1.208207E+02 A           11.272765 a.u.
  |    O      4     3.452542 A  3.360361E+02 A            8.217017 a.u.
  |    O      3     4.097023 A  1.653479E+03 A            7.585427 a.u.
  |    O      2     5.231825 A  1.996977E+04 A            4.276672 a.u.
  |    O      1     4.861808 A  1.981796E+06 A            1.116107 a.u.
  |    O      0     4.629785 A  3.514475E+12 A            0.528505 a.u.

  | Shrink_full_auxil_basis : there are       78  radial auxiliary wave functions
                            accepted and     305 rejected.
  | Shrink_full_auxil_basis : there are totally                 549 partial auxiliary wave functions.
 
  | Number of product basis functions per thread :    69
  | Minimal requirement for computer memory :           0.030 Gbs
 
  Basis pair condensation :      6670  -->       6670
 
 ----------------------------------------------------
  Integrating the 3-basis-function Coulomb matrix ...
  | i_atom:            1
  | i_atom:            2
  | i_atom:            3
  Integrating the Coulomb interaction matrix for auxiliary basis functions (by atoms)

  SBT integration errors (all should be 'small'):
  large logFT aliasing -> increase N/lnrange
  large SBT aliasing -> decrease lnk0 & increase lnk0+lnrange
  large SBT ringing -> decrease lnr0 & increase lnr0+lnrange
  |            El't  L: logFT-al.   small-k   large-k   small-r   large-r
  Atomic logSBT for 2-center Coulomb matrix    :  max(cpu_time)    wall_clock(cpu1)
  | Multiplication with kernel                  :        0.008 s           0.005 s
  | Main matrix multiplication                  :        0.028 s           0.014 s
  | Analytic angular integration                :        0.008 s           0.002 s
  | Kernel construction                         :        0.008 s           0.003 s
  | Overall 2-center overlap time               :        0.032 s           0.025 s

  Difference of Coulomb matrix to its transposed:  3.0531E-16
  Task     0: Eigenvalues of the Coulomb matrix range from    2.9999E+00 to    1.2448E-07.
  Task     0: Using      539   eigenvalues out of rank      549   Coulomb matrix (auxiliary basis).
  Task     0: Still using eigenvalue     8.9494E-05 while cutting     6.5911E-06 in Coulomb matrix.
 
  Multiplying V^-0.5 x ovlp_3fn (1d-scalapack)

  End of correlation preparation               :  max(cpu_time)    wall_clock(cpu1)
  | Product basis setup: Total time             :       42.528 s          42.526 s
  | Product basis: | 3-center integrations      :       42.080 s          42.088 s
  | Product basis: | 2-center integrations      :        0.088 s           0.085 s
  | Product basis: | 2-center linear algebra    :        0.152 s           0.149 s
  | Product basis: | 3-center x 2-center        :        0.032 s           0.030 s

--------------------------------------------
          GW quasiparticle calculation starts ...

  The ovlp_3KS matrix takes another      1 MiB x      8 procs =       0.007 GiB.


  Initialising transformed Gauss-Legendre time and frequency grids
  Number of frequency points for self energy.....:200
  Number of frequency points....................:200
 
  Starts to calculate the exchange energy ...
 
  Integrating the xc potential matrix  for basis functions ...
 
 -------------------------------------------------
  Start to calculate the self energy ... 
  HOMO and first non-fully-occupied orbitals:    5    6
 
 | i_freq    1            0.000018
 | i_freq    2            0.000095
 | i_freq    3            0.000233
 | i_freq    4            0.000433
 | i_freq    5            0.000694
 | i_freq    6            0.001017
 | i_freq    7            0.001402
 | i_freq    8            0.001849
 | i_freq    9            0.002358
 | i_freq   10            0.002930
 | i_freq   11            0.003564
 | i_freq   12            0.004262
 | i_freq   13            0.005023
 | i_freq   14            0.005848
 | i_freq   15            0.006737
 | i_freq   16            0.007691
 | i_freq   17            0.008711
 | i_freq   18            0.009796
 | i_freq   19            0.010947
 | i_freq   20            0.012165
 | i_freq   21            0.013451
 | i_freq   22            0.014804
 | i_freq   23            0.016227
 | i_freq   24            0.017719
 | i_freq   25            0.019281
 | i_freq   26            0.020915
 | i_freq   27            0.022620
 | i_freq   28            0.024398
 | i_freq   29            0.026250
 | i_freq   30            0.028177
 | i_freq   31            0.030180
 | i_freq   32            0.032259
 | i_freq   33            0.034417
 | i_freq   34            0.036654
 | i_freq   35            0.038971
 | i_freq   36            0.041369
 | i_freq   37            0.043851
 | i_freq   38            0.046417
 | i_freq   39            0.049069
 | i_freq   40            0.051808
 | i_freq   41            0.054635
 | i_freq   42            0.057554
 | i_freq   43            0.060564
 | i_freq   44            0.063668
 | i_freq   45            0.066868
 | i_freq   46            0.070165
 | i_freq   47            0.073562
 | i_freq   48            0.077060
 | i_freq   49            0.080662
 | i_freq   50            0.084369
 | i_freq   51            0.088185
 | i_freq   52            0.092111
 | i_freq   53            0.096150
 | i_freq   54            0.100304
 | i_freq   55            0.104576
 | i_freq   56            0.108969
 | i_freq   57            0.113486
 | i_freq   58            0.118130
 | i_freq   59            0.122903
 | i_freq   60            0.127809
 | i_freq   61            0.132851
 | i_freq   62            0.138032
 | i_freq   63            0.143357
 | i_freq   64            0.148829
 | i_freq   65            0.154452
 | i_freq   66            0.160229
 | i_freq   67            0.166165
 | i_freq   68            0.172265
 | i_freq   69            0.178533
 | i_freq   70            0.184973
 | i_freq   71            0.191590
 | i_freq   72            0.198390
 | i_freq   73            0.205378
 | i_freq   74            0.212559
 | i_freq   75            0.219939
 | i_freq   76            0.227524
 | i_freq   77            0.235321
 | i_freq   78            0.243335
 | i_freq   79            0.251573
 | i_freq   80            0.260044
 | i_freq   81            0.268753
 | i_freq   82            0.277708
 | i_freq   83            0.286918
 | i_freq   84            0.296392
 | i_freq   85            0.306136
 | i_freq   86            0.316162
 | i_freq   87            0.326478
 | i_freq   88            0.337094
 | i_freq   89            0.348020
 | i_freq   90            0.359268
 | i_freq   91            0.370850
 | i_freq   92            0.382775
 | i_freq   93            0.395059
 | i_freq   94            0.407712
 | i_freq   95            0.420750
 | i_freq   96            0.434186
 | i_freq   97            0.448035
 | i_freq   98            0.462314
 | i_freq   99            0.477039
 | i_freq  100            0.492227
 | i_freq  101            0.507896
 | i_freq  102            0.524067
 | i_freq  103            0.540758
 | i_freq  104            0.557992
 | i_freq  105            0.575790
 | i_freq  106            0.594177
 | i_freq  107            0.613178
 | i_freq  108            0.632817
 | i_freq  109            0.653124
 | i_freq  110            0.674128
 | i_freq  111            0.695858
 | i_freq  112            0.718349
 | i_freq  113            0.741634
 | i_freq  114            0.765749
 | i_freq  115            0.790734
 | i_freq  116            0.816630
 | i_freq  117            0.843479
 | i_freq  118            0.871328
 | i_freq  119            0.900225
 | i_freq  120            0.930224
 | i_freq  121            0.961378
 | i_freq  122            0.993746
 | i_freq  123            1.027391
 | i_freq  124            1.062380
 | i_freq  125            1.098784
 | i_freq  126            1.136679
 | i_freq  127            1.176144
 | i_freq  128            1.217269
 | i_freq  129            1.260144
 | i_freq  130            1.304869
 | i_freq  131            1.351551
 | i_freq  132            1.400305
 | i_freq  133            1.451252
 | i_freq  134            1.504525
 | i_freq  135            1.560267
 | i_freq  136            1.618630
 | i_freq  137            1.679780
 | i_freq  138            1.743896
 | i_freq  139            1.811170
 | i_freq  140            1.881813
 | i_freq  141            1.956051
 | i_freq  142            2.034131
 | i_freq  143            2.116320
 | i_freq  144            2.202911
 | i_freq  145            2.294221
 | i_freq  146            2.390599
 | i_freq  147            2.492424
 | i_freq  148            2.600113
 | i_freq  149            2.714123
 | i_freq  150            2.834958
 | i_freq  151            2.963169
 | i_freq  152            3.099370
 | i_freq  153            3.244234
 | i_freq  154            3.398512
 | i_freq  155            3.563035
 | i_freq  156            3.738727
 | i_freq  157            3.926622
 | i_freq  158            4.127874
 | i_freq  159            4.343777
 | i_freq  160            4.575787
 | i_freq  161            4.825544
 | i_freq  162            5.094902
 | i_freq  163            5.385966
 | i_freq  164            5.701130
 | i_freq  165            6.043126
 | i_freq  166            6.415087
 | i_freq  167            6.820615
 | i_freq  168            7.263872
 | i_freq  169            7.749683
 | i_freq  170            8.283674
 | i_freq  171            8.872428
 | i_freq  172            9.523696
 | i_freq  173           10.246646
 | i_freq  174           11.052196
 | i_freq  175           11.953420
 | i_freq  176           12.966087
 | i_freq  177           14.109356
 | i_freq  178           15.406685
 | i_freq  179           16.887044
 | i_freq  180           18.586551
 | i_freq  181           20.550690
 | i_freq  182           22.837391
 | i_freq  183           25.521346
 | i_freq  184           28.700187
 | i_freq  185           32.503494
 | i_freq  186           37.106206
 | i_freq  187           42.749103
 | i_freq  188           49.770942
 | i_freq  189           58.660500
 | i_freq  190           70.143974
 | i_freq  191           85.338099
 | i_freq  192          106.032192
 | i_freq  193          135.239901
 | i_freq  194          178.361304
 | i_freq  195          245.869090
 | i_freq  196          360.317302
 | i_freq  197          577.921171
 | i_freq  198         1073.293071
 | i_freq  199         2638.240217
 | i_freq  200        13902.153495
----------------------------------------------------------------------------------------
 
  Analytical continuation starts... [n_pade_params = 16]
 
  Quasi particle energy calculation using analytic continuation starts...
 
----------------------------------------------------------------------------------------
    GW quasi-particle energy levels
 
               e_qp = e_gs + e_x^ex - e_xc^gs + e_c^nloc
 
  state     occ_num        e_gs        e_x^ex        e_xc^gs        e_c^nloc        e_qp
----------------------------------------------------------------------------------------
----------------------------------------------------------------------------------------
       1    2.0000     -510.0571     -132.6661      -83.7896       10.2278     -548.7059
       2    2.0000      -25.0349      -33.0815      -21.4599        5.9990      -30.6576
       3    2.0000      -12.8964      -24.7466      -18.2592        0.9986      -18.3851
       4    2.0000       -9.1075      -25.8610      -18.9948        1.7442      -14.2295
       5    2.0000       -6.9821      -26.1996      -19.2531        1.8777      -12.0509
       6    0.0000       -0.1640       -2.7787       -6.4712       -0.8678        2.6608
       7    0.0000        1.7396       -2.7882       -6.2767       -0.8666        4.3615
       8    0.0000        7.3256       -3.1214       -7.8597       -1.2802       10.7837
       9    0.0000        8.2178       -3.2342       -8.2847       -1.5524       11.7158
      10    0.0000        8.4865       -3.1617       -7.6384       -1.2360       11.7271
      11    0.0000       10.5757       -4.5567       -9.9114       -1.4943       14.4362
      12    0.0000       11.7685       -1.9066       -6.4850       -1.2193       15.1276
      13    0.0000       11.9139       -2.7382       -7.4045       -1.6776       14.9027
      14    0.0000       13.0038       -1.8283       -6.6738       -1.2680       16.5813
      15    0.0000       14.7324       -1.6680       -6.3771       -1.1389       18.3026
----------------------------------------------------------------------------------------

   DFT/Hartree-Fock HOMO level (eV):    -6.9821   -6.9821
 
   Quasiparticle HOMO level (eV):      -12.0509  -12.0509
----------------------------------------------------------------------------------------
 
          | Total time for transforming the 3-center integrals :        0.008 s
          | Total time for calculating the exchange-correlation
                                  energy matrix elements   :        0.576 s
          | Total time for calculating polarisability     
                        for imaginary frequencies          :        1.816 s
          | Total time for calculating self energy 
                        on imaginary frequency axis        :       37.688 s
          | Total time for calculating the quasiparticle 
                  energies with analytic continuation      :        0.004 s
          | Total time for calculating the quasiparticle 
                  energies with contour deformation        :        0.000 s

------------------------------------------------------------------------------
  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      :          -2078.494745287 eV
  | Final zero-broadening corrected energy (caution - metals only) :          -2078.494745287 eV
  | For reference only, the value of 1 Hartree used in FHI-aims is :             27.211384500 eV

  Before relying on these values, please be sure to understand exactly which
  total energy value is referred to by a given number. Different objects may
  all carry the same name 'total energy'. Definitions:

  Total energy of the DFT / Hartree-Fock s.c.f. calculation:
  | Note that this energy does not include ANY quantities calculated after the
  | s.c.f. cycle, in particular not ANY RPA, MP2, etc. many-body perturbation terms.

  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.

------------------------------------------------------------------------------
  Methods described in the following list of references were used in this FHI-aims run.
  If you publish the results, please make sure to cite these reference if they apply.
  FHI-aims is an academic code, and for our developers (often, Ph.D. students
  and postdocs), scientific credit in the community is essential.
  Thank you for helping us!

  For any use of FHI-aims, please cite:

    Volker Blum, Ralf Gehrke, Felix Hanke, Paula Havu, Ville Havu,
    Xinguo Ren, Karsten Reuter, and Matthias Scheffler
    'Ab initio molecular simulations with numeric atom-centered orbitals'
    Computer Physics Communications 180, 2175-2196 (2009)
    http://dx.doi.org/10.1016/j.cpc.2009.06.022


  For Hartree-Fock, hybrid functionals, or many-body perturbation theory used in your run, please cite:

    Xinguo Ren, Patrick Rinke, Volker Blum, Juergen Wieferink, Alex Tkatchenko,
    Andrea Sanfilippo, Karsten Reuter, and Matthias Scheffler,
    'Resolution-of-identity approach to Hartree-Fock, hybrid density functionals,
    RPA, MP2, and GW with numeric atom-centered orbital basis functions'
    New Journal of Physics 14, 053020 (2012).
    http://dx.doi.org/10.1088/1367-2630/14/5/053020


  The ELSI infrastructure was used in your run to solve the Kohn-Sham electronic structure.
  Please check out http://elsi-interchange.org to learn more.
  If scalability is important for your project, please acknowledge ELSI by citing:

    V. W-z. Yu, F. Corsetti, A. Garcia, W. P. Huhn, M. Jacquelin, W. Jia,
    B. Lange, L. Lin, J. Lu, W. Mi, A. Seifitokaldani, A. Vazquez-Mayagoitia,
    C. Yang, H. Yang, and V. Blum
    'ELSI: A unified software interface for Kohn-Sham electronic structure solvers'
    Computer Physics Communications 222, 267-285 (2018).
    http://dx.doi.org/10.1016/j.cpc.2017.09.007


  For the real-space grid partitioning and parallelization used in this calculation, please cite:

    Ville Havu, Volker Blum, Paula Havu, and Matthias Scheffler,
    'Efficient O(N) integration for all-electron electronic structure calculation'
    'using numerically tabulated basis functions'
    Journal of Computational Physics 228, 8367-8379 (2009).
    http://dx.doi.org/10.1016/j.jcp.2009.08.008

  Of course, there are many other important community references, e.g., those cited in the
  above references. Our list is limited to references that describe implementations in the
  FHI-aims code. The reason is purely practical (length of this list) - please credit others as well.

------------------------------------------------------------
          Leaving FHI-aims.
          Date     :  20210920, Time     :  145035.399

          Computational steps:
          | Number of self-consistency cycles          :           13
          | Number of SCF (re)initializations          :            1

          Detailed time accounting                     :  max(cpu_time)    wall_clock(cpu1)
          | Total time                                  :      103.264 s         106.144 s
          | Preparation time                            :        0.372 s           2.049 s
          | Boundary condition initalization            :        0.000 s           0.001 s
          | Grid partitioning                           :        0.244 s           0.243 s
          | Preloading free-atom quantities on grid     :        0.220 s           0.276 s
          | Free-atom superposition energy              :        0.068 s           0.066 s
          | Total time for integrations                 :        9.440 s           9.424 s
          | Product basis setup: Total time             :        0.000 s           0.000 s
          | Product basis: | 3-center integrations     :(      42.080 s)  (      42.088 s)
          | Product basis: | 2-center integrations     :(       0.088 s)  (       0.085 s)
          | Product basis: | 2-center linear algebra   :(       0.152 s)  (       0.149 s)
          | Product basis: | 3-center x 2-center       :(       0.032 s)  (       0.030 s)
          | Transforming ovlp_3fn to ovlp_3KS           :        0.008 s           0.008 s
          | Total time for GW calculation               :       40.156 s          40.109 s
          | GW self-energy (analytic cont.)             :       39.572 s          39.522 s
          | Total time for solution of K.-S. equations  :        0.060 s           0.229 s
          | Total time for density update               :        6.436 s           6.461 s
          | Total time for mixing                       :        1.504 s           1.481 s
          | Total time for Hartree multipole update     :        0.260 s           0.254 s
          | Total time for Hartree multipole sum        :        1.604 s           1.572 s
          | Total time for total energy evaluation      :        0.040 s           0.007 s

          Partial memory accounting:
          | Residual value for overall tracked memory usage across tasks:     0.000000 MB (should be 0.000000 MB)
          | Peak values for overall tracked memory usage:
          |   Minimum:        3.659 MB (on task 3 after allocating grid_partition)
          |   Maximum:        5.183 MB (on task 4 after allocating grid_partition)
          |   Average:        4.425 MB
          | Largest tracked array allocation:
          |   Minimum:        2.303 MB (all_coords on task 3)
          |   Maximum:        3.319 MB (all_coords on task 4)
          |   Average:        2.814 MB
          Note:  These values currently only include a subset of arrays which are explicitly tracked.
          The "true" memory usage will be greater.

          Have a nice day.
------------------------------------------------------------

Spectral function

Learning resources

Publications and textbooks

Video tutorials

FHI-aims tutorial series

Schwinger’s functional derivative method

Define a generalized single-particle Green’s function dependent of a probe field $\varphi$, analyze its linear response with respect to the latter, and do a lot of algebra. \begin{equation*} iG(1,2)=\frac{\langle\Psi |T[\hat{S}\hat{ψ}_D(1)\hat{ψ}_D(2)]| Ψ\rangle}{\langle\Psi|\hat{S}|Ψ\rangle} \end{equation*} \begin{equation*} \hat{S} = Texp{\Big\{-i∫-∞+∞ dt ∫ dr\, \hat{ρ}(r,t)\varphi(r,t)\Big\}} \end{equation*} Taking the functional derivative of $G(1,2)$ eventually leads to the Dyson equation, defining several quantities on the way: \begin{equation*} \frac{δ G(1,2)}{δ\varphi(3)} = G(1,2)ρ(3)-G(2)(1,2,3,3^+) \end{equation*}