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                                ___
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                            /         \
                            |         ;
                            |         |           ___.--,
                   _.._     |0) ~ (0) |    _.---'`__.-( (_.
            __.--'`_.. '.__.\    '--. \_.-' ,.--'`     `""`
           ( ,.--'`   ',__ /./;   ;, '.__.'`    __
           _`) )  .---.__.' / |   |\   \__..--""  """--.,_
          `---' .'.''-._.-'`_./  /\ '.  \ _.-~~~````~~~-._`-.__.'
                | |  .' _.-' |  |  \  \  '.               `~---`
                 \ \/ .'     \  \   '. '-._)
                  \/ /        \  \    `=.__`~-.
             jgs  / /\         `) )    / / `"".`\
            , _.-'.'\ \        / /    ( (     / /
             `--~`   ) )    .-'.'      '.'.  | (
                    (/`    ( (`          ) )  '-;
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    This program is free software; you can redistribute it and/or modify
    it under the terms of the GNU General Public License as published by
    the Free Software Foundation; either version 2, or (at your option)
    any later version.

    This program is distributed in the hope that it will be useful,
    but WITHOUT ANY WARRANTY; without even the implied warranty of
    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    GNU General Public License for more details.

    You should have received a copy of the GNU General Public License
    along with this program; if not, write to the Free Software
    Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA

    <><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>

                           Running octopus

Version                : mimus
Revision               : 15432
Build time             : Fri Jun 24 18:04:44 CEST 2016
Configuration options  : max-dim=3 mpi sse2
Optional libraries     : metis mpi2 pfft scalapack
Architecture           : x86_64
C compiler             : mpicc -std=gnu99 (gcc)
C compiler flags       : -g -O2
Fortran compiler       : mpif90 (gfortran) (GCC version 4.9.2)
Fortran compiler flags : -g -fbounds-check -ffree-line-length-none -fbacktrace -Wall -Wl,-rpath=/home/askhl/install/fftw-3.3.4/lib -Wl,-rpath=/home/askhl/i

            The octopus is swimming in jormungandr (Linux)


            Calculation started on 2016/07/13 at 13:55:45


************************** Calculation Mode **************************
Input: [CalculationMode = gs]
**********************************************************************

Reading Coordinates from Coordinates block
Input: [PseudopotentialSet = standard]

****************************** Species *******************************
Reading pseudopotential from file:
      '/home/askhl/install/octopus/share/octopus/pseudopotentials/PSF/O.psf'
      Calculating atomic pseudo-eigenfunctions for species O ....
Info: l =  0 component used as local potential.
Info: l =  1 is maximum angular momentum considered.
Number of orbitals: total =      9, bound =      4
Reading pseudopotential from file:
      '/home/askhl/install/octopus/share/octopus/pseudopotentials/PSF/H.psf'
      Calculating atomic pseudo-eigenfunctions for species H ....
Info: l =  0 component used as local potential.
Info: l =  0 is maximum angular momentum considered.
Number of orbitals: total =     16, bound =      1
**********************************************************************


***************************** Symmetries *****************************
Symmetry elements : (C2) 2*(sigma)
Symmetry group    : C2v
**********************************************************************

Input: [SpinComponents = unpolarized]
Input: [SmearingFunction = semiconducting]
Input: [SymmetrizeDensity = no]

******************************* States *******************************
Total electronic charge  =        8.000
Number of states         =        4
States block-size        =        4
**********************************************************************

Info: Using default spacing(1) [A] =  0.230
Info: Using default spacing(2) [A] =  0.230
Info: Using default spacing(3) [A] =  0.230
Input: [CurvMethod = curv_uniform]
Input: [DerivativesStencil = stencil_star]

************************** Parallelization ***************************
Info: Octopus will run in *parallel*

      Number of processes           :       4
      Number of threads per process :       1

Info: Number of nodes in ParDomains  group:     4 (   29427)
Info: Octopus will waste at least  0.00% of computer time.
**********************************************************************

Info: Could not find a compatible mesh partition in 'restart/partition'.
Reason: fingerprint does not exist
Info: Using METIS 5 multilevel recursive bisection to partition the mesh.
Info: Mesh partition:

      Partition quality:    0.930908E-08

                 Neighbours         Ghost points
      Average  :          3                 5180
      Minimum  :          3                 5023
      Maximum  :          3                 5402

      Nodes in domain-group      1
        Neighbours     :         3        Local points    :      7356
        Ghost points   :      5023        Boundary points :      4753
      Nodes in domain-group      2
        Neighbours     :         3        Local points    :      7357
        Ghost points   :      5238        Boundary points :      4640
      Nodes in domain-group      3
        Neighbours     :         3        Local points    :      7357
        Ghost points   :      5402        Boundary points :      4655
      Nodes in domain-group      4
        Neighbours     :         3        Local points    :      7357
        Ghost points   :      5057        Boundary points :      4700

Info: Generating weights for finite-difference discretization of x-gradient
Info: Generating weights for finite-difference discretization of y-gradient
Info: Generating weights for finite-difference discretization of z-gradient
Info: Generating weights for finite-difference discretization of Laplacian

******************************** Grid ********************************
Simulation Box:
  Type = minimum
  Species =     O     Radius =   4.000 A
  Species =     H     Radius =   4.000 A
  Octopus will run in 3 dimension(s).
  Octopus will treat the system as periodic in 0 dimension(s).
Main mesh:
  Spacing [A] = ( 0.230, 0.230, 0.230)    volume/point [A^3] =      0.01217
  # inner mesh =      29427
  # total mesh =      48175
  Grid Cutoff [eV] =   710.854928    Grid Cutoff [Ry] =    52.246878
**********************************************************************

Info: states-block size = 0.5 MiB
Input: [StatesOrthogonalization = gram_schmidt]

****************************** Hartree *******************************
The chosen Poisson solver is 'interpolating scaling functions'
**********************************************************************


**************************** Theory Level ****************************
Input: [TheoryLevel = dft]

Exchange-correlation:
  Exchange
    Slater exchange (LDA)
    [1] PAM Dirac, Proceedings of the Cambridge Philosophical Society 26, 376 (1930)
    [2] F Bloch, Zeitschrift fuer Physik 57, 545 (1929)
  Correlation
    Perdew & Zunger (Modified) (LDA)
    [1] Perdew and Zunger, Phys. Rev. B 23, 5048 (1981)
    [2] Modified to improve the matching between the low- and high-rs parts

Input: [SICCorrection = sic_none]
**********************************************************************

Input: [FilterPotentials = filter_TS]
Info: Pseudopotential for O
  Radii for localized parts:
    local part     =  1.2 A
    non-local part =  1.0 A
    orbitals       =  3.8 A

Info: Pseudopotential for H
  Radii for localized parts:
    local part     =  1.0 A
    non-local part =  0.0 A
    orbitals       =  4.6 A

Input: [RelativisticCorrection = non_relativistic]

****************** Approximate memory requirements *******************
Mesh
  global  :       0.9 MiB
  local   :       0.4 MiB
  total   :       1.3 MiB

States
  real    :       1.5 MiB (par_kpoints + par_states + par_domains)
  complex :       2.9 MiB (par_kpoints + par_states + par_domains)

**********************************************************************

Info: Generating external potential
      done.
Info: Octopus initialization completed.
Info: Starting calculation mode.
Info: Allocating ground state wave-functions
Info: Blocks of states
      Block       1 contains       4 states:       1 -       4
Info: Ground-state allocation done.
Input: [MixField = potential] (what to mix during SCF cycles)
Input: [MixingScheme = broyden]

**************************** Eigensolver *****************************
Input: [Eigensolver = cg]
Input: [Preconditioner = pre_filter]
Input: [PreconditionerFilterFactor = 0.5000]
Input: [SubspaceDiagonalization = standard]
**********************************************************************

Input: [LCAOStart = lcao_full]
Input: [LCAOScaleFactor = 1.000]
Input: [LCAOMaximumOrbitalRadius = 10.58 A]
Info: Single-precision storage for     2 extra orbitals will be allocated.
Info: Unnormalized total charge =      7.999752
Info: Renormalized total charge =      8.000000
Info: Setting up Hamiltonian.
Info: Performing initial LCAO calculation with      6 orbitals.
Info: Getting Hamiltonian matrix elements.

Eigenvalues [eV]
 #st  Spin   Eigenvalue      Occupation
   1   --   -29.222659       2.000000
   2   --   -15.955691       2.000000
   3   --   -13.237858       2.000000
   4   --   -11.432563       2.000000
Info: SCF using real wavefunctions.
Info: Starting SCF iteration.


*********************** SCF CYCLE ITER #    1 ************************
 etot  = -3.85067644E+02 abs_ev   =  4.43E+01 rel_ev   =  4.64E-01
 ediff =        4.69E+00 abs_dens =  2.63E+00 rel_dens =  3.29E-01
Matrix vector products:    108
Converged eigenvectors:      0

#  State  Eigenvalue [eV]  Occupation    Error
      1      -24.182940    2.000000   (1.1E-04)
      2      -12.661590    2.000000   (7.6E-05)
      3       -6.274150    2.000000   (8.4E-04)
      4       -4.577129    2.000000   (2.2E-04)

Density of states:

----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
%----------------------------------------%---------------------%-----%
                                                                     ^


Elapsed time for SCF step     1:          0.29
**********************************************************************



*********************** SCF CYCLE ITER #    2 ************************
 etot  = -4.71653665E+02 abs_ev   =  2.35E+01 rel_ev   =  1.97E-01
 ediff =       -3.18E+00 abs_dens =  1.63E+00 rel_dens =  2.04E-01
Matrix vector products:    108
Converged eigenvectors:      0

#  State  Eigenvalue [eV]  Occupation    Error
      1      -26.946801    2.000000   (1.1E-05)
      2      -14.595699    2.000000   (9.1E-06)
      3       -9.955348    2.000000   (8.1E-05)
      4       -7.929810    2.000000   (4.0E-05)

Density of states:

----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
%--------------------------------------------%----------------%------%
                                                                     ^


Elapsed time for SCF step     2:          0.30
**********************************************************************



*********************** SCF CYCLE ITER #    3 ************************
 etot  = -4.70317864E+02 abs_ev   =  2.45E+00 rel_ev   =  2.10E-02
 ediff =        4.91E-02 abs_dens =  9.06E-02 rel_dens =  1.13E-02
Matrix vector products:    107
Converged eigenvectors:      0

#  State  Eigenvalue [eV]  Occupation    Error
      1      -26.446838    2.000000   (1.7E-06)
      2      -14.100191    2.000000   (9.6E-07)
      3       -9.893964    2.000000   (6.6E-06)
      4       -7.763688    2.000000   (3.6E-06)

Density of states:

----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
%---------------------------------------------%--------------%-------%
                                                                     ^


Elapsed time for SCF step     3:          0.28
**********************************************************************



*********************** SCF CYCLE ITER #    4 ************************
 etot  = -4.64219660E+02 abs_ev   =  4.90E+00 rel_ev   =  4.40E-02
 ediff =        2.24E-01 abs_dens =  9.95E-02 rel_dens =  1.24E-02
Matrix vector products:    105
Converged eigenvectors:      2

#  State  Eigenvalue [eV]  Occupation    Error
      1      -25.594936    2.000000   (9.6E-07)
      2      -13.247316    2.000000   (9.1E-07)
      3       -9.562218    2.000000   (4.2E-06)
      4       -7.349604    2.000000   (4.2E-06)

Density of states:

----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
%----------------------------------------------%-------------%-------%
                                                                     ^


Elapsed time for SCF step     4:          0.28
**********************************************************************



*********************** SCF CYCLE ITER #    5 ************************
 etot  = -4.63147832E+02 abs_ev   =  6.61E-01 rel_ev   =  5.96E-03
 ediff =        3.94E-02 abs_dens =  1.99E-02 rel_dens =  2.49E-03
Matrix vector products:    102
Converged eigenvectors:      0

#  State  Eigenvalue [eV]  Occupation    Error
      1      -25.532953    2.000000   (1.1E-06)
      2      -13.146349    2.000000   (8.9E-07)
      3       -9.447035    2.000000   (1.4E-06)
      4       -7.297241    2.000000   (8.3E-07)

Density of states:

----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
%----------------------------------------------%-------------%-------%
                                                                     ^


Elapsed time for SCF step     5:          0.27
**********************************************************************



*********************** SCF CYCLE ITER #    6 ************************
 etot  = -4.63564718E+02 abs_ev   =  1.36E-01 rel_ev   =  1.22E-03
 ediff =       -1.53E-02 abs_dens =  7.31E-03 rel_dens =  9.13E-04
Matrix vector products:     81
Converged eigenvectors:      4

#  State  Eigenvalue [eV]  Occupation    Error
      1      -25.546199    2.000000   (9.3E-07)
      2      -13.159759    2.000000   (7.6E-07)
      3       -9.470904    2.000000   (7.9E-07)
      4       -7.314541    2.000000   (8.5E-07)

Density of states:

----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
%----------------------------------------------%-------------%-------%
                                                                     ^


Elapsed time for SCF step     6:          0.24
**********************************************************************



*********************** SCF CYCLE ITER #    7 ************************
 etot  = -4.63582376E+02 abs_ev   =  1.10E-02 rel_ev   =  9.91E-05
 ediff =       -6.49E-04 abs_dens =  2.27E-04 rel_dens =  2.84E-05
Matrix vector products:     50
Converged eigenvectors:      4

#  State  Eigenvalue [eV]  Occupation    Error
      1      -25.547509    2.000000   (7.9E-07)
      2      -13.161627    2.000000   (9.9E-07)
      3       -9.472336    2.000000   (8.4E-07)
      4       -7.315433    2.000000   (7.8E-07)

Density of states:

----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
%----------------------------------------------%-------------%-------%
                                                                     ^


Elapsed time for SCF step     7:          0.16
**********************************************************************



*********************** SCF CYCLE ITER #    8 ************************
 etot  = -4.63594619E+02 abs_ev   =  1.68E-02 rel_ev   =  1.52E-04
 ediff =       -4.50E-04 abs_dens =  3.85E-04 rel_dens =  4.81E-05
Matrix vector products:     56
Converged eigenvectors:      4

#  State  Eigenvalue [eV]  Occupation    Error
      1      -25.549484    2.000000   (7.0E-07)
      2      -13.165007    2.000000   (6.6E-07)
      3       -9.474485    2.000000   (8.7E-07)
      4       -7.316339    2.000000   (8.9E-07)

Density of states:

----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
%----------------------------------------------%-------------%-------%
                                                                     ^


Elapsed time for SCF step     8:          0.17
**********************************************************************



*********************** SCF CYCLE ITER #    9 ************************
 etot  = -4.63594495E+02 abs_ev   =  2.42E-05 rel_ev   =  2.18E-07
 ediff =        4.54E-06 abs_dens =  8.78E-06 rel_dens =  1.10E-06
Matrix vector products:     17
Converged eigenvectors:      4

#  State  Eigenvalue [eV]  Occupation    Error
      1      -25.549474    2.000000   (8.9E-07)
      2      -13.164973    2.000000   (8.7E-07)
      3       -9.474500    2.000000   (8.5E-07)
      4       -7.316355    2.000000   (9.5E-07)

Density of states:

----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
----------------------------------------------------------------------
%----------------------------------------------%-------------%-------%
                                                                     ^


Elapsed time for SCF step     9:          0.07
**********************************************************************

Info: SCF converged in    9 iterations

Info: Writing output to static/

             Calculation ended on 2016/07/13 at 13:55:50

                          Walltime:  04.753s

Octopus emitted 1 warning.
