output.out 49.7 KB
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---
 Code logo:
   "__________________________________ A fast and precise DFT wavelet code
   |     |     |     |     |     |
   |     |     |     |     |     |      BBBB         i       gggggg
   |_____|_____|_____|_____|_____|     B    B               g
   |     |  :  |  :  |     |     |    B     B        i     g
   |     |-0+--|-0+--|     |     |    B    B         i     g        g
   |_____|__:__|__:__|_____|_____|___ BBBBB          i     g         g
   |  :  |     |     |  :  |     |    B    B         i     g         g
   |--+0-|     |     |-0+--|     |    B     B     iiii     g         g
   |__:__|_____|_____|__:__|_____|    B     B        i      g        g
   |     |  :  |  :  |     |     |    B BBBB        i        g      g
   |     |-0+--|-0+--|     |     |    B        iiiii          gggggg
   |_____|__:__|__:__|_____|_____|__BBBBB
   |     |     |     |  :  |     |                           TTTTTTTTT
   |     |     |     |--+0-|     |  DDDDDD          FFFFF        T
   |_____|_____|_____|__:__|_____| D      D        F        TTTT T
   |     |     |     |  :  |     |D        D      F        T     T
   |     |     |     |--+0-|     |D         D     FFFF     T     T
   |_____|_____|_____|__:__|_____|D___      D     F         T    T
   |     |     |  :  |     |     |D         D     F          TTTTT
   |     |     |--+0-|     |     | D        D     F         T    T
   |_____|_____|__:__|_____|_____|          D     F        T     T
   |     |     |     |     |     |         D               T    T
   |     |     |     |     |     |   DDDDDD       F         TTTT
   |_____|_____|_____|_____|_____|______                    www.bigdft.org   "

 Reference Paper                       : The Journal of Chemical Physics 129, 014109 (2008)
 Version Number                        : 1.8
 Timestamp of this run                 : 2016-12-02 09:05:18.705
 Root process Hostname                 : lenovo700
 Number of MPI tasks                   :  1
 OpenMP parallelization                :  Yes
 Maximal OpenMP threads per MPI task   :  8
  #------------------------------------------------------------------ Code compiling options
 Compilation options:
   Configure arguments:
     " '--prefix' '/home/lauri/bigdft-suite/build/install' 'FC=mpif90' 'FCFLAGS=-O2 
     -fopenmp' 'CFLAGS=-O2 -fopenmp' 'LIBS=-llapack -lblas -ldl' 
     'LDFLAGS=-L/home/lauri/bigdft-suite/build/install/lib ' 
     'C_INCLUDE_PATH=/home/lauri/bigdft-suite/build/install/include' 
     'PKG_CONFIG_PATH=/home/lauri/bigdft-suite/build/install/lib/pkgconfig:/home/lauri/bigdft
     -suite/build/install/share/pkgconfig:/usr/lib/x86_64-linux-gnu/pkgconfig:/usr/lib/pkgcon
     fig:/usr/share/pkgconfig'"
   Compilers (CC, FC, CXX)             :  [ gcc, mpif90, g++ ]
   Compiler flags:
     CFLAGS                            : -O2 -fopenmp
     FCFLAGS                           : -O2 -fopenmp
     CXXFLAGS                          : -g -O2
  #------------------------------------------------------------------------ Input parameters
 radical                               : null
 outdir                                : ./
 logfile                               : No
 run_from_files                        : Yes
 psolver:
   kernel:
     screening                         : 0 #      Mu screening parameter
     isf_order                         : 16 #     Order of the Interpolating Scaling Function family
     stress_tensor                     : Yes #    Triggers the calculation of the stress tensor
   environment:
     cavity                            : none #   Type of the cavity
     cavitation                        : Yes #    Triggers the evaluation of the extra cavitation terms
     gammaS                            : 72.0 #   Cavitation term, surface tension of the solvent [dyn/cm]
     alphaS                            : -22.0 #  Proportionality of repulsion free energy in term of the surface integral [dyn/cm]
     betaV                             : -0.35 #  Proportionality of dispersion free energy in term of volume integral [GPa]
     input_guess                       : Yes #    Triggers the input guess procedure of gps_algorithm
     fd_order                          : 16 #     Order of the Finite-difference derivatives for the GPS solver
     itermax                           : 50 #     Maximum number of iterations of the GPS outer loop
     minres                            : 1.e-8 #  Convergence threshold of the loop
     pb_method                         : none #   Defines the method for the Poisson Boltzmann Equation
   setup:
     accel                             : none #   Material Acceleration
     taskgroup_size                    : 0 #      Size of the taskgroups of the Poisson Solver
     global_data                       : No #     Charge density and Electrostatic potential are given by global arrays
     verbose                           : Yes #    Verbosity switch
     output                            : none #   Quantities to be plotted after the main solver routine
 dft:
   hgrids: [0.45, 0.45, 0.45] #                   Grid spacing in the three directions (bohr)
   rmult: [5., 8.] #                              c(f)rmult*radii_cf(:,1(2))=coarse(fine) atom-based radius
   ixc                                 : 1 #      Exchange-correlation parameter (LDA=1,PBE=11)
   qcharge                             : 0 #      Charge of the system. Can be integer or real.
   elecfield: [0., 0., 0.] #                      Electric field (Ex,Ey,Ez)
   nspin                               : 1 #      Spin polarization treatment
   mpol                                : 0 #      Total magnetic moment
   gnrm_cv                             : 1.e-4 #  convergence criterion gradient
   itermax                             : 50 #     Max. iterations of wfn. opt. steps
   itermin                             : 0 #      Minimal iterations of wfn. optimzed steps
   nrepmax                             : 1 #      Max. number of re-diag. runs
   ncong                               : 6 #      No. of CG it. for preconditioning eq.
   idsx                                : 6 #      Wfn. diis history
   dispersion                          : 0 #      Dispersion correction potential (values 1,2,3,4,5), 0=none
   inputpsiid                          : 0 #      Input guess wavefunctions
   output_wf                           : 0 #      Output of the support functions
   output_denspot                      : 0 #      Output of the density or the potential
   rbuf                                : 0. #     Length of the tail (AU)
   ncongt                              : 30 #     No. of tail CG iterations
   norbv                               : 0 #      Davidson subspace dimension (No. virtual orbitals)
   nvirt                               : 0 #      No. of virtual orbs
   nplot                               : 0 #      No. of plotted orbs
   gnrm_cv_virt                        : 1.e-4 #  convergence criterion gradient for virtual orbitals
   itermax_virt                        : 50 #     Max. iterations of wfn. opt. steps for virtual orbitals
   disablesym                          : No #     Disable the symmetry detection
   external_potential:
     values                            : __not_a_value__
   calculate_strten                    : Yes #    Boolean to activate the calculation of the stress tensor. Might be set to No for 
    #                                              performance reasons
   plot_mppot_axes: [-1, -1, -1] #                Plot the potential generated by the multipoles along axes through this 
    #                                              point. Negative values mean no plot.
   plot_pot_axes: [-1, -1, -1] #                  Plot the potential along axes through this point. Negative values mean 
    #                                              no plot.
   occupancy_control                   : None #   Dictionary of the atomic matrices to be applied for a given iteration number
   itermax_occ_ctrl                    : 0 #      Number of iterations of occupancy control scheme. Should be between itermin and 
    #                                              itermax
 output:
   atomic_density_matrix               : None #   Dictionary of the atoms for which the atomic density matrix has to be plotted
 kpt:
   method                              : manual # K-point sampling method
   kpt: #                                         Kpt coordinates
   -  [0., 0., 0.]
   wkpt: [1.] #                                   Kpt weights
   bands                               : No #     For doing band structure calculation
 geopt:
   method                              : none #   Geometry optimisation method
   ncount_cluster_x                    : 1 #      Maximum number of force evaluations
   frac_fluct                          : 1. #     Fraction of force fluctuations. Stop if fmax < forces_fluct*frac_fluct
   forcemax                            : 0. #     Max forces criterion when stop
   randdis                             : 0. #     Random displacement amplitude
   betax                               : 4. #     Stepsize for the geometry optimization
   beta_stretchx                       : 5e-1 #   Stepsize for steepest descent in stretching mode direction (only if in biomode)
 md:
   mdsteps                             : 0 #      Number of MD steps
   print_frequency                     : 1 #      Printing frequency for energy.dat and Trajectory.xyz files
   temperature                         : 300.d0 # Initial temperature in Kelvin
   timestep                            : 20.d0 #  Time step for integration (in a.u.)
   no_translation                      : No #     Logical input to set translational correction
   thermostat                          : none #   Activates a thermostat for MD
   wavefunction_extrapolation          : 0 #      Activates the wavefunction extrapolation for MD
   restart_nose                        : No #     Restart Nose Hoover Chain information from md.restart
   restart_pos                         : No #     Restart nuclear position information from md.restart
   restart_vel                         : No #     Restart nuclear velocities information from md.restart
 mix:
   iscf                                : 0 #      Mixing parameters
   itrpmax                             : 1 #      Maximum number of diagonalisation iterations
   rpnrm_cv                            : 1.e-4 #  Stop criterion on the residue of potential or density
   norbsempty                          : 0 #      No. of additional bands
   tel                                 : 0. #     Electronic temperature
   occopt                              : 1 #      Smearing method
   alphamix                            : 0. #     Multiplying factors for the mixing
   alphadiis                           : 2. #     Multiplying factors for the electronic DIIS
 sic:
   sic_approach                        : none #   SIC (self-interaction correction) method
   sic_alpha                           : 0. #     SIC downscaling parameter
 tddft:
   tddft_approach                      : none #   Time-Dependent DFT method
   decompose_perturbation              : none #   Indicate the directory of the perturbation to be decomposed in the basis of empty 
    #                                              states
 mode:
   method                              : dft #    Run method of BigDFT call
   add_coulomb_force                   : No #     Boolean to add coulomb force on top of any of above selected force
 perf:
   debug                               : No #     Debug option
   profiling_depth                     : -1 #     maximum level of the profiling for the tracking of the routines
   fftcache                            : 8192 #   Cache size for the FFT
   accel                               : NO #     Acceleration (hardware)
   ocl_platform                        : ~ #      Chosen OCL platform
   ocl_devices                         : ~ #      Chosen OCL devices
   blas                                : No #     CUBLAS acceleration
   projrad                             : 15. #    Radius of the projector as a function of the maxrad
   exctxpar                            : OP2P #   Exact exchange parallelisation scheme
   ig_diag                             : Yes #    Input guess (T=Direct, F=Iterative) diag. of Ham.
   ig_norbp                            : 5 #      Input guess Orbitals per process for iterative diag.
   ig_blocks: [300, 800] #                        Input guess Block sizes for orthonormalisation
   ig_tol                              : 1.0e-4 # Input guess Tolerance criterion
   methortho                           : 0 #      Orthogonalisation
   rho_commun                          : DEF #    Density communication scheme (DBL, RSC, MIX)
   unblock_comms                       : OFF #    Overlap Communications of fields (OFF,DEN,POT)
   linear                              : OFF #    Linear Input Guess approach
   tolsym                              : 1.0e-8 # Tolerance for symmetry detection
   signaling                           : No #     Expose calculation results on Network
   signaltimeout                       : 0 #      Time out on startup for signal connection (in seconds)
   domain                              : ~ #      Domain to add to the hostname to find the IP
   inguess_geopt                       : 0 #      Input guess to be used during the optimization
   store_index                         : Yes #    Store indices or recalculate them for linear scaling
   verbosity                           : 2 #      Verbosity of the output
   psp_onfly                           : Yes #    Calculate pseudopotential projectors on the fly
   multipole_preserving                : No #     (EXPERIMENTAL) Preserve the multipole moment of the ionic density
   mp_isf                              : 16 #     (EXPERIMENTAL) Interpolating scaling function or lifted dual order for the multipole 
    #                                              preserving
   pdsyev_blocksize                    : -8 #     SCALAPACK linear scaling blocksize
   pdgemm_blocksize                    : -8 #     SCALAPACK linear scaling blocksize
   maxproc_pdsyev                      : 4 #      SCALAPACK linear scaling max num procs
   maxproc_pdgemm                      : 4 #      SCALAPACK linear scaling max num procs
   ef_interpol_det                     : 1.e-12 # FOE max determinant of cubic interpolation matrix
   ef_interpol_chargediff              : 1.0 #    FOE max charge difference for interpolation
   mixing_after_inputguess             : 1 #      Mixing step after linear input guess
   iterative_orthogonalization         : No #     Iterative_orthogonalization for input guess orbitals
   check_sumrho                        : 1 #      Enables linear sumrho check
   check_overlap                       : 1 #      Enables linear overlap check
   experimental_mode                   : No #     Activate the experimental mode in linear scaling
   write_orbitals                      : 0 #      Linear scaling write KS orbitals for cubic restart (might take lot of disk space!)
   explicit_locregcenters              : No #     Linear scaling explicitly specify localization centers
   calculate_KS_residue                : Yes #    Linear scaling calculate Kohn-Sham residue
   intermediate_forces                 : No #     Linear scaling calculate intermediate forces
   kappa_conv                          : 0.1 #    Exit kappa for extended input guess (experimental mode)
   evbounds_nsatur                     : 3 #      Number of FOE cycles before the eigenvalue bounds are shrinked (linear)
   evboundsshrink_nsatur               : 4 #      maximal number of unsuccessful eigenvalue bounds shrinkings
   calculate_gap                       : No #     linear scaling calculate the HOMO LUMO gap
   loewdin_charge_analysis             : No #     linear scaling perform a Loewdin charge analysis at the end of the calculation
   coeff_weight_analysis               : No #     linear scaling perform a Loewdin charge analysis of the coefficients for fragment 
    #                                              calculations
   check_matrix_compression            : Yes #    linear scaling perform a check of the matrix compression routines
   correction_co_contra                : Yes #    linear scaling correction covariant / contravariant gradient
   fscale_lowerbound                   : 5.e-3 #  linear scaling lower bound for the error function decay length
   fscale_upperbound                   : 5.e-2 #  linear scaling upper bound for the error function decay length
   FOE_restart                         : 0 #      Restart method to be used for the FOE method
   imethod_overlap                     : 1 #      method to calculate the overlap matrices (1=old, 2=new)
   enable_matrix_taskgroups            : True #   enable the matrix taskgroups
   hamapp_radius_incr                  : 8 #      radius enlargement for the Hamiltonian application (in grid points)
   adjust_kernel_iterations            : True #   enable the adaptive ajustment of the number of kernel iterations
   adjust_kernel_threshold             : True #   enable the adaptive ajustment of the kernel convergence threshold according to the 
    #                                              support function convergence
   wf_extent_analysis                  : False #  perform an analysis of the extent of the support functions (and possibly KS orbitals)
   foe_gap                             : False #  Use the FOE method to calculate the HOMO-LUMO gap at the end of a calculation
 lin_general:
   hybrid                              : No #     activate the hybrid mode; if activated, only the low accuracy values will be relevant
   nit: [100, 100] #                              number of iteration with low/high accuracy
   rpnrm_cv: [1.e-12, 1.e-12] #                   convergence criterion for low/high accuracy
   conf_damping                        : -0.5 #   how the confinement should be decreased, only relevant for hybrid mode; negative -> 
    #                                              automatic
   taylor_order                        : 0 #      order of the Taylor approximation; 0 -> exact
   max_inversion_error                 : 1.d0 #   linear scaling maximal error of the Taylor approximations to calculate the inverse of 
    #                                              the overlap matrix
   output_wf                           : 0 #      output basis functions; 0 no output, 1 formatted output, 2 Fortran bin, 3 ETSF
   output_mat                          : 0 #      output sparse matrices; 0 no output, 1 formatted sparse, 11 formatted dense, 21 
    #                                              formatted both
   output_coeff                        : 0 #      output KS coefficients; 0 no output, 1 formatted output
   output_fragments                    : 0 #      output support functions, kernel and coeffs; 0 fragments and full system, 1 
    #                                              fragments only, 2 full system only
   kernel_restart_mode                 : 0 #      method for restarting kernel; 0 kernel, 1 coefficients, 2 random, 3 diagonal, 4 
    #                                              support function weights
   kernel_restart_noise                : 0.0d0 #  add random noise to kernel or coefficients when restarting
   frag_num_neighbours                 : 0 #      number of neighbours to output for each fragment
   frag_neighbour_cutoff               : 12.0d0 # number of neighbours to output for each fragment
   cdft_lag_mult_init                  : 0.05d0 # CDFT initial value for Lagrange multiplier
   cdft_conv_crit                      : 1.e-2 #  CDFT convergence threshold for the constrained charge
   calc_dipole                         : No #     calculate dipole
   calc_quadrupole                     : No #     calculate quadrupole
   subspace_diag                       : No #     diagonalization at the end
   extra_states                        : 0 #      Number of extra states to include in support function and kernel optimization (dmin 
    #                                              only), must be equal to norbsempty
   calculate_onsite_overlap            : No #     calculate the onsite overlap matrix (has only an effect if the matrices are all 
    #                                              written to disk)
   charge_multipoles                   : 0 #      Calculate the atom-centered multipole coefficients; 0 no, 1 old approach Loewdin, 2 
    #                                              new approach Projector
   support_function_multipoles         : False #  Calculate the multipole moments of the support functions
   plot_locreg_grids                   : False #  plot the scaling function and wavelets grid of each localization region
   calculate_FOE_eigenvalues: [0, -1] #           First and last eigenvalue to be calculated using the FOE procedure
   precision_FOE_eigenvalues           : 5.e-3 #  decay length of the error function used to extract the eigenvalues (i.e. something like 
    #                                              the resolution)
 lin_basis:
   nit: [4, 5] #                                  maximal number of iterations in the optimization of the 
    #                                              support functions
   nit_ig                              : 50 #     maximal number of iterations to optimize the support functions in the extended input 
    #                                              guess (experimental mode only)
   idsx: [6, 6] #                                 DIIS history for optimization of the support functions 
    #                                              (low/high accuracy); 0 -> SD
   gnrm_cv: [1.e-2, 1.e-4] #                      convergence criterion for the optimization of the support functions 
    #                                              (low/high accuracy)
   gnrm_ig                             : 1.e-3 #  convergence criterion for the optimization of the support functions in the extended 
    #                                              input guess (experimental mode only)
   deltae_cv                           : 1.e-4 #  total relative energy difference to stop the optimization ('experimental_mode' only)
   gnrm_dyn                            : 1.e-4 #  dynamic convergence criterion ('experimental_mode' only)
   min_gnrm_for_dynamic                : 1.e-3 #  minimal gnrm to active the dynamic gnrm criterion
   alpha_diis                          : 1.0 #    multiplicator for DIIS
   alpha_sd                            : 1.0 #    initial step size for SD
   nstep_prec                          : 5 #      number of iterations in the preconditioner
   fix_basis                           : 1.e-10 # fix the support functions if the density change is below this threshold
   correction_orthoconstraint          : 1 #      correction for the slight non-orthonormality in the orthoconstraint
   orthogonalize_ao                    : Yes #    Orthogonalize the atomic orbitals used as input guess
 lin_kernel:
   nstep: [1, 1] #                                number of steps taken when updating the coefficients via 
    #                                              direct minimization for each iteration of 
    #                                              the density kernel loop
   nit: [5, 5] #                                  number of iterations in the (self-consistent) 
    #                                              optimization of the density kernel
   idsx_coeff: [0, 0] #                           DIIS history for direct mininimization
   idsx: [0, 0] #                                 mixing method; 0 -> linear mixing, >=1 -> Pulay mixing
   alphamix: [0.5, 0.5] #                         mixing parameter (low/high accuracy)
   gnrm_cv_coeff: [1.e-5, 1.e-5] #                convergence criterion on the gradient for direct minimization
   rpnrm_cv: [1.e-10, 1.e-10] #                   convergence criterion (change in density/potential) for the kernel 
    #                                              optimization
   linear_method                       : DIAG #   method to optimize the density kernel
   mixing_method                       : DEN #    quantity to be mixed
   alpha_sd_coeff                      : 0.2 #    initial step size for SD for direct minimization
   alpha_fit_coeff                     : No #     Update the SD step size by fitting a quadratic polynomial
   eval_range_foe: [-0.5, 0.5] #                  Lower and upper bound of the eigenvalue spectrum, will be adjusted 
    #                                              automatically if chosen unproperly
   fscale_foe                          : 2.e-2 #  decay length of the error function
   coeff_scaling_factor                : 1.0 #    factor to scale the gradient in direct minimization
   pexsi_npoles                        : 40 #     number of poles used by PEXSI
   pexsi_mumin                         : -1.0 #   Initial guess for the lower bound of the chemical potential used by PEXSI
   pexsi_mumax                         : 1.0 #    initial guess for the upper bound of the chemical potential used by PEXSI
   pexsi_mu                            : 0.5 #    initial guess for the  chemical potential used by PEXSI
   pexsi_temperature                   : 1.e-3 #  temperature used by PEXSI
   pexsi_tol_charge                    : 1.e-3 #  charge tolerance used PEXSI
 lin_basis_params:
   nbasis                              : 4 #      Number of support functions per atom
   ao_confinement                      : 8.3e-3 # Prefactor for the input guess confining potential
   confinement: [8.3e-3, 0.0] #                   Prefactor for the confining potential (low/high accuracy)
   rloc: [7.0, 7.0] #                             Localization radius for the support functions
   rloc_kernel                         : 9.0 #    Localization radius for the density kernel
   rloc_kernel_foe                     : 14.0 #   cutoff radius for the FOE matrix vector multiplications
 psppar.N:
   Pseudopotential type                : HGH-K
   Atomic number                       : 7
   No. of Electrons                    : 5
   Pseudopotential XC                  : 1
   Local Pseudo Potential (HGH convention):
     Rloc                              : 0.28917923
     Coefficients (c1 .. c4): [-12.23481988, 1.76640728, 0.0, 0.0]
   NonLocal PSP Parameters:
   - Channel (l)                       : 0
     Rloc                              : 0.25660487
     h_ij terms: [13.55224272, 0.0, 0.0, 0.0, 0.0, 0.0]
   - Channel (l)                       : 1
     Rloc                              : 0.27013369
     h_ij terms: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
   Source                              : Hard-Coded
   Radii of active regions (AU):
     Coarse                            : 1.370256482166319
     Fine                              : 0.25660487
     Coarse PSP                        : 0.50650066875
     Source                            : Hard-Coded
 posinp:
    #---------------------------------------------- Atomic positions (by default bohr units)
   units                               : angstroem
   cell: [ 7.0,  7.0,  7.0]
   positions:
   - N: [0.0, 0.0, 0.0]
   - N: [0.0, 0.0, 1.114989995956421]
   properties:
     format                            : xyz
     source                            : posinp.xyz
  #--------------------------------------------------------------------------------------- |
 Data Writing directory                : ./
  #-------------------------------------------------- Input Atomic System (file: posinp.xyz)
 Atomic System Properties:
   Number of atomic types              :  1
   Number of atoms                     :  2
   Types of atoms                      :  [ N ]
   Boundary Conditions                 : Periodic #Code: P
   Box Sizes (AU)                      :  [  1.32281E+01,  1.32281E+01,  1.32281E+01 ]
   Number of Symmetries                :  16
   Space group                         : P 4/m m m
  #------------------------------ Geometry optimization Input Parameters (file: input.geopt)
 Geometry Optimization Parameters:
   Maximum steps                       :  1
   Algorithm                           : none
   Random atomic displacement          :  0.0E+00
   Fluctuation in forces               :  1.0E+00
   Maximum in forces                   :  0.0E+00
   Steepest descent step               :  4.0E+00
  #------------------- K points description (Reduced and Brillouin zone coordinates, Weight)
 K points:
 -  {Rc:  [  0.0000,  0.0000,  0.0000 ], Bz:  [  0.0000,  0.0000,  0.0000 ], Wgt:  1.0000} # 0001
 Material acceleration                 :  No #iproc=0
  #------------------------------------------------------------------------ Input parameters
 DFT parameters:
   eXchange Correlation:
     XC ID                             :  &ixc  1
     Exchange-Correlation reference    : "XC: Teter 93"
     XC functional implementation      : ABINIT
     Spin polarization                 :  No
 Basis set definition:
   Suggested Grid Spacings (a0)        :  [  0.45,  0.45,  0.45 ]
   Coarse and Fine Radii Multipliers   :  [  5.0,  8.0 ]
 Self-Consistent Cycle Parameters:
   Wavefunction:
     Gradient Norm Threshold           :  &gnrm_cv  1.0E-04
     CG Steps for Preconditioner       :  6
     DIIS History length               :  6
     Max. Wfn Iterations               :  &itermax  50
     Max. Subspace Diagonalizations    :  1
     Input wavefunction policy         : INPUT_PSI_LCAO # 0
     Output wavefunction policy        : NONE # 0
     Output grid policy                : NONE # 0
     Virtual orbitals                  :  0
     Number of plotted density orbitals:  0
   Density/Potential:
     Max. Iterations                   :  1
  #----------------------------------------------------------------------- System Properties
 Properties of atoms in the system:
 - Symbol                              : N #Type No.  01
   No. of Electrons                    :  5
   No. of Atoms                        :  2
   Radii of active regions (AU):
     Coarse                            :  1.37026
     Fine                              :  0.25660
     Coarse PSP                        :  0.50650
     Source                            : Hard-Coded
   Grid Spacing threshold (AU)         :  0.64
   Pseudopotential type                : HGH-K
   Local Pseudo Potential (HGH convention):
     Rloc                              :  0.28918
     Coefficients (c1 .. c4)           :  [ -12.23482,  1.76641,  0.00000,  0.00000 ]
   NonLocal PSP Parameters:
   - Channel (l)                       :  0
     Rloc                              :  0.25660
     h_ij matrix:
     -  [  13.55224,  0.00000,  0.00000 ]
     -  [  0.00000,  0.00000,  0.00000 ]
     -  [  0.00000,  0.00000,  0.00000 ]
   No. of projectors                   :  1
   PSP XC                              : "XC: Teter 93"
  #----------------------------------------------- Atom Positions (specified and grid units)
 Atomic structure:
   Units                               : angstroem
   Cell                                :  [  7.0,  7.0,  7.0 ]
   Positions:
   - N: [ 0.000000000,  0.000000000,  0.000000000] # [  0.00,  0.00,  0.00 ] 0001
   - N: [ 0.000000000,  0.000000000,  1.114989996] # [  0.00,  0.00,  4.78 ] 0002
   Rigid Shift Applied (AU)            :  [ -0.0000, -0.0000, -0.0000 ]
  #------------------------------------------------------------------------- Grid properties
 Box Grid spacings                     :  [  0.4409,  0.4409,  0.4409 ]
 Sizes of the simulation domain:
   AU                                  :  [  13.228,  13.228,  13.228 ]
   Angstroem                           :  [  7.0000,  7.0000,  7.0000 ]
   Grid Spacing Units                  :  [  29,  29,  29 ]
   High resolution region boundaries (GU):
     From                              :  [  0,  0,  0 ]
     To                                :  [  29,  29,  29 ]
 High Res. box is treated separately   :  No
  #------------------------------------------------------------------- Kernel Initialization
 Poisson Kernel Initialization:
    #---------------------------------------------------------------------- Input parameters
   kernel:
     screening                         : 0 #      Mu screening parameter
     isf_order                         : 16 #     Order of the Interpolating Scaling Function family
     stress_tensor                     : Yes #    Triggers the calculation of the stress tensor
   environment:
     cavity                            : none #   Type of the cavity
     cavitation                        : Yes #    Triggers the evaluation of the extra cavitation terms
     gammaS                            : 72.0 #   Cavitation term, surface tension of the solvent [dyn/cm]
     alphaS                            : -22.0 #  Proportionality of repulsion free energy in term of the surface integral [dyn/cm]
     betaV                             : -0.35 #  Proportionality of dispersion free energy in term of volume integral [GPa]
     input_guess                       : Yes #    Triggers the input guess procedure of gps_algorithm
     fd_order                          : 16 #     Order of the Finite-difference derivatives for the GPS solver
     itermax                           : 50 #     Maximum number of iterations of the GPS outer loop
     minres                            : 1.e-8 #  Convergence threshold of the loop
     pb_method                         : none #   Defines the method for the Poisson Boltzmann Equation
   setup:
     accel                             : none #   Material Acceleration
     taskgroup_size                    : 0 #      Size of the taskgroups of the Poisson Solver
     global_data                       : No #     Charge density and Electrostatic potential are given by global arrays
     verbose                           : Yes #    Verbosity switch
     output                            : none #   Quantities to be plotted after the main solver routine
   MPI tasks                           :  1
   OpenMP threads per MPI task         :  8
 Poisson Kernel Creation:
   Boundary Conditions                 : Periodic
   Memory Requirements per MPI task:
     Density (MB)                      :  1.65
     Kernel (MB)                       :  0.23
     Full Grid Arrays (MB)             :  1.65
  #WARNING: The coarse grid does not fill the entire periodic box
  #Errors due to translational invariance breaking may occur
 Wavefunctions Descriptors, full simulation domain:
   Coarse resolution grid:
     No. of segments                   :  1552
     No. of points                     :  18320
   Fine resolution grid:
     No. of segments                   :  222
     No. of points                     :  742
  #---------------------------------------------------------------------- Occupation Numbers
 Total Number of Electrons             :  10
 Spin treatment                        : Averaged
 Orbitals Repartition:
   MPI tasks  0- 0                     :  5
 Total Number of Orbitals              :  5
 Input Occupation Numbers:
    #Kpt #0001  BZ coord. =  [  0.000000,  0.000000,  0.000000 ]
 - Occupation Numbers: {Orbitals No. 1-5:  2.0000}
 Wavefunctions memory occupation for root MPI process:  0 MB 918 KB 528 B
 NonLocal PSP Projectors Descriptors:
   Creation strategy                   : On-the-fly
   Total number of projectors          :  2
   Total number of components          :  6298
   Percent of zero components          :  14
   Size of workspaces                  :  25208
   Maximum size of masking arrays for a projector:  1980
   Cumulative size of masking arrays   :  3960
 Communication checks:
   Transpositions                      :  Yes
   Reverse transpositions              :  Yes
  #-------------------------------------------------------- Estimation of Memory Consumption
 Memory requirements for principal quantities (MiB.KiB):
   Subspace Matrix                     : 0.1 #    (Number of Orbitals: 5)
   Single orbital                      : 0.184 #  (Number of Components: 23514)
   All (distributed) orbitals          : 1.814 #  (Number of Orbitals per MPI task: 5)
   Wavefunction storage size           : 12.572 # (DIIS/SD workspaces included)
   Nonlocal Pseudopotential Arrays     : 0.50
   Full Uncompressed (ISF) grid        : 1.664
   Workspaces storage size             : 0.422
 Accumulated memory requirements during principal run stages (MiB.KiB):
   Kernel calculation                  : 2.513
   Density Construction                : 21.75
   Poisson Solver                      : 26.18
   Hamiltonian application             : 22.739
   Orbitals Orthonormalization         : 22.739
 Estimated Memory Peak (MB)            :  26
 Ion-Ion interaction energy            :  1.24464741081112E+00
  #---------------------------------------------------------------- Ionic Potential Creation
 Total ionic charge                    : -10.000000000000
 Poisson Solver:
   BC                                  : Periodic
   Box                                 :  [  60,  60,  60 ]
   MPI tasks                           :  1
 Interaction energy ions multipoles    :  0.0
 Interaction energy multipoles multipoles:  0.0
  #----------------------------------- Wavefunctions from PSP Atomic Orbitals Initialization
 Input Hamiltonian:
   Total No. of Atomic Input Orbitals  :  8
   Atomic Input Orbital Generation:
   -  {Atom Type: N, Electronic configuration: {
 s: [ 2.00], 
 p: [ 1.00,  1.00,  1.00]}}
   Wavelet conversion succeeded        :  Yes
   Deviation from normalization        :  8.27E-05
   GPU acceleration                    :  No
   Total electronic charge             :  10.000108688102
   Poisson Solver:
     BC                                : Periodic
     Box                               :  [  60,  60,  60 ]
     MPI tasks                         :  1
   Energies: {Ekin:  1.39082914713E+01, Epot: -2.16464328904E+01, Enl:  2.33300692222E+00, 
                EH:  1.69037290061E+01,  EXC: -4.69922580474E+00, EvXC: -6.15463313317E+00}
   EKS                                 : -1.96088087637345616E+01
   Input Guess Overlap Matrices: {Calculated:  Yes, Diagonalized:  Yes}
    #Eigenvalues and New Occupation Numbers
   Orbitals: [
 {e: -1.018637080551E+00, f:  2.0000},  # 00001
 {e: -5.051392511972E-01, f:  2.0000},  # 00002
 {e: -4.190691105582E-01, f:  2.0000},  # 00003
 {e: -4.190675890907E-01, f:  2.0000},  # 00004
 {e: -3.727120217116E-01, f:  2.0000},  # 00005
 {e: -7.917083534872E-02, f:  0.0000},  # 00006
 {e: -7.917005520217E-02, f:  0.0000},  # 00007
 {e:  7.005074703646E-01, f:  0.0000}] # 00008
   IG wavefunctions defined            :  Yes
  #------------------------------------------------------------------- Self-Consistent Cycle
 Ground State Optimization:
 - Hamiltonian Optimization: &itrp001
   - Subspace Optimization: &itrep001-01
       Wavefunctions Iterations:
       -  { #---------------------------------------------------------------------- iter: 1
 GPU acceleration:  No, Total electronic charge:  10.000389750991, 
 Poisson Solver: {BC: Periodic, Box:  [  60,  60,  60 ], MPI tasks:  1}, 
 Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes, 
 Energies: {Ekin:  1.31541024170E+01, Epot: -2.13300849254E+01, Enl:  1.86120107969E+00, 
              EH:  1.59581966845E+01,  EXC: -4.58252612643E+00, EvXC: -6.00055667889E+00}, 
 iter:  1, EKS: -1.96103001499933249E+01, gnrm:  3.17E-01, D: -1.49E-03, 
 DIIS weights: [ 1.00E+00,  1.00E+00], Orthogonalization Method:  0}
       -  { #---------------------------------------------------------------------- iter: 2
 GPU acceleration:  No, Total electronic charge:  10.000299182451, 
 Poisson Solver: {BC: Periodic, Box:  [  60,  60,  60 ], MPI tasks:  1}, 
 Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes, 
 Energies: {Ekin:  1.49500192564E+01, Epot: -2.15440052080E+01, Enl:  1.91065086750E+00, 
              EH:  1.79217165021E+01,  EXC: -4.89040031810E+00, EvXC: -6.40694209556E+00}, 
 iter:  2, EKS: -1.98438623979024129E+01, gnrm:  1.02E-01, D: -2.34E-01, 
 DIIS weights: [ 3.47E-01,  6.53E-01, -1.42E-02], Orthogonalization Method:  0}
       -  { #---------------------------------------------------------------------- iter: 3
 GPU acceleration:  No, Total electronic charge:  10.000204591885, 
 Poisson Solver: {BC: Periodic, Box:  [  60,  60,  60 ], MPI tasks:  1}, 
 Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes, 
 Energies: {Ekin:  1.43177417128E+01, Epot: -2.15250349629E+01, Enl:  1.76258960286E+00, 
              EH:  1.71527215039E+01,  EXC: -4.75189129400E+00, EvXC: -6.22430161725E+00}, 
 iter:  3, EKS: -1.98803674170900422E+01, gnrm:  5.02E-02, D: -3.65E-02, 
 DIIS weights: [ 6.77E-02,  1.70E-01,  7.62E-01, -9.74E-04], Orthogonalization Method:  0}
       -  { #---------------------------------------------------------------------- iter: 4
 GPU acceleration:  No, Total electronic charge:  10.000220766542, 
 Poisson Solver: {BC: Periodic, Box:  [  60,  60,  60 ], MPI tasks:  1}, 
 Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes, 
 Energies: {Ekin:  1.45137185665E+01, Epot: -2.15831215565E+01, Enl:  1.77024540614E+00, 
              EH:  1.73106246954E+01,  EXC: -4.78099590172E+00, EvXC: -6.26267091351E+00}, 
 iter:  4, EKS: -1.98834598567033893E+01, gnrm:  2.61E-02, D: -3.09E-03, 
 DIIS weights: [-1.13E-02, -2.67E-02,  2.03E-01,  8.35E-01, -9.78E-05], 
     Orthogonalization Method:  0}
       -  { #---------------------------------------------------------------------- iter: 5
 GPU acceleration:  No, Total electronic charge:  10.000205386593, 
 Poisson Solver: {BC: Periodic, Box:  [  60,  60,  60 ], MPI tasks:  1}, 
 Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes, 
 Energies: {Ekin:  1.45242139697E+01, Epot: -2.16145195007E+01, Enl:  1.75966413346E+00, 
              EH:  1.72778167566E+01,  EXC: -4.77462231251E+00, EvXC: -6.25428545518E+00}, 
 iter:  5, EKS: -1.98841476007647167E+01, gnrm:  1.14E-02, D: -6.88E-04, 
 DIIS weights: [-8.00E-03, -2.19E-02, -5.36E-02,  1.65E-01,  9.18E-01, -8.27E-06], 
     Orthogonalization Method:  0}
       -  { #---------------------------------------------------------------------- iter: 6
 GPU acceleration:  No, Total electronic charge:  10.000203676683, 
 Poisson Solver: {BC: Periodic, Box:  [  60,  60,  60 ], MPI tasks:  1}, 
 Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes, 
 Energies: {Ekin:  1.45448633546E+01, Epot: -2.16300485058E+01, Enl:  1.75612755724E+00, 
              EH:  1.72795953436E+01,  EXC: -4.77485265716E+00, EvXC: -6.25459158576E+00}, 
 iter:  6, EKS: -1.98842665980625846E+01, gnrm:  4.27E-03, D: -1.19E-04, 
 DIIS weights: [ 1.12E-03,  7.25E-03, -1.69E-02, -8.28E-02,  4.32E-02,  1.05E+00, 
                -8.99E-07],           Orthogonalization Method:  0}
       -  { #---------------------------------------------------------------------- iter: 7
 GPU acceleration:  No, Total electronic charge:  10.000204908687, 
 Poisson Solver: {BC: Periodic, Box:  [  60,  60,  60 ], MPI tasks:  1}, 
 Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes, 
 Energies: {Ekin:  1.45537287619E+01, Epot: -2.16361252066E+01, Enl:  1.75510640062E+00, 
              EH:  1.72814981072E+01,  EXC: -4.77521363112E+00, EvXC: -6.25506783177E+00}, 
 iter:  7, EKS: -1.98842865398945357E+01, gnrm:  1.81E-03, D: -1.99E-05, 
 DIIS weights: [ 5.03E-04, -1.40E-03, -1.48E-02, -5.24E-02,  6.95E-02,  9.99E-01, 
                -2.93E-07],           Orthogonalization Method:  0}
       -  { #---------------------------------------------------------------------- iter: 8
 GPU acceleration:  No, Total electronic charge:  10.000205963000, 
 Poisson Solver: {BC: Periodic, Box:  [  60,  60,  60 ], MPI tasks:  1}, 
 Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes, 
 Energies: {Ekin:  1.45569101867E+01, Epot: -2.16386676880E+01, Enl:  1.75456876300E+00, 
              EH:  1.72816257053E+01,  EXC: -4.77527859396E+00, EvXC: -6.25515405451E+00}, 
 iter:  8, EKS: -1.98842915721743374E+01, gnrm:  1.12E-03, D: -5.03E-06, 
 DIIS weights: [ 3.94E-03,  6.83E-03, -3.38E-02, -1.64E-01, -8.60E-03,  1.20E+00, 
                -9.85E-08],           Orthogonalization Method:  0}
       -  { #---------------------------------------------------------------------- iter: 9
 GPU acceleration:  No, Total electronic charge:  10.000206948045, 
 Poisson Solver: {BC: Periodic, Box:  [  60,  60,  60 ], MPI tasks:  1}, 
 Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes, 
 Energies: {Ekin:  1.45583505268E+01, Epot: -2.16398832182E+01, Enl:  1.75401539351E+00, 
              EH:  1.72812932424E+01,  EXC: -4.77525741369E+00, EvXC: -6.25512622748E+00}, 
 iter:  9, EKS: -1.98842943156039631E+01, gnrm:  7.00E-04, D: -2.74E-06, 
 DIIS weights: [ 4.16E-03,  2.35E-02, -2.51E-02, -3.51E-01, -1.99E-01,  1.55E+00, 
                -2.40E-08],           Orthogonalization Method:  0}
       -  { #--------------------------------------------------------------------- iter: 10
 GPU acceleration:  No, Total electronic charge:  10.000207829537, 
 Poisson Solver: {BC: Periodic, Box:  [  60,  60,  60 ], MPI tasks:  1}, 
 Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes, 
 Energies: {Ekin:  1.45594819534E+01, Epot: -2.16405200901E+01, Enl:  1.75360305267E+00, 
              EH:  1.72813947130E+01,  EXC: -4.77531316822E+00, EvXC: -6.25519991206E+00}, 
 iter:  10, EKS: -1.98842956423030017E+01, gnrm:  2.95E-04, D: -1.33E-06, 
 DIIS weights: [ 1.13E-02,  2.97E-02, -1.01E-02, -3.40E-01,  1.30E-01,  1.18E+00, 
                -3.18E-09],           Orthogonalization Method:  0}
       -  { #--------------------------------------------------------------------- iter: 11
 GPU acceleration:  No, Total electronic charge:  10.000207999580, 
 Poisson Solver: {BC: Periodic, Box:  [  60,  60,  60 ], MPI tasks:  1}, 
 Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes, 
 Energies: {Ekin:  1.45595032084E+01, Epot: -2.16404949307E+01, Enl:  1.75345166378E+00, 
              EH:  1.72812892357E+01,  EXC: -4.77531087125E+00, EvXC: -6.25519693769E+00}, 
 iter:  11, EKS: -1.98842958169594937E+01, gnrm:  9.17E-05, D: -1.75E-07, 
 DIIS weights: [ 7.75E-03,  2.46E-02, -3.45E-02, -1.09E-01,  1.42E-01,  9.69E-01, 
                -4.47E-10],           Orthogonalization Method:  0}
       -  &FINAL001  { #---------------------------------------------------------- iter: 12
 GPU acceleration:  No, Total electronic charge:  10.000207942996, 
 Poisson Solver: {BC: Periodic, Box:  [  60,  60,  60 ], MPI tasks:  1}, 
 Hamiltonian Applied:  Yes, 
 iter:  12, EKS: -1.98842958295531673E+01, gnrm:  9.17E-05, D: -1.26E-08,  #FINAL
 Energies: {Ekin:  1.45594714734E+01, Epot: -2.16404640612E+01, Enl:  1.75341675641E+00, 
              EH:  1.72812518007E+01,  EXC: -4.77530559676E+00, EvXC: -6.25518998850E+00, 
            Eion:  1.24464741081E+00}, 
 }
       Non-Hermiticity of Hamiltonian in the Subspace:  2.36E-31
        #Eigenvalues and New Occupation Numbers
       Orbitals: [
 {e: -1.010350904622E+00, f:  2.0000},  # 00001
 {e: -4.753468810105E-01, f:  2.0000},  # 00002
 {e: -4.091925033294E-01, f:  2.0000},  # 00003
 {e: -4.091920882458E-01, f:  2.0000},  # 00004
 {e: -3.597055384823E-01, f:  2.0000}] # 00005
 Last Iteration                        : *FINAL001
  #---------------------------------------------------------------------- Forces Calculation
 GPU acceleration                      :  No
 Total electronic charge               :  10.000207942996
 Poisson Solver:
   BC                                  : Periodic
   Box                                 :  [  60,  60,  60 ]
   MPI tasks                           :  1
 Multipole analysis origin             :  [  0.0E+00,  0.000000E+00,  1.053513E+00 ]
 Electric Dipole Moment (AU):
   P vector                            :  [ -5.8862E+01, -5.8862E+01, -3.1150E+01 ]
   norm(P)                             :  8.888135E+01
 Electric Dipole Moment (Debye):
   P vector                            :  [ -1.4961E+02, -1.4961E+02, -7.9175E+01 ]
   norm(P)                             :  2.259138E+02
 Quadrupole Moment (AU):
   Q matrix:
   -  [-3.9219E+02, -1.0388E+03, -5.4943E+02]
   -  [-1.0388E+03, -3.9219E+02, -5.4943E+02]
   -  [-5.4943E+02, -5.4943E+02,  7.8437E+02]
   trace                               : -3.65E-11
 Calculate local forces                :  Yes
 Calculate Non Local forces            :  Yes
 Stress Tensor calculated              :  Yes
 Stress Tensor:
   Total stress tensor matrix (Ha/Bohr^3):
   -  [  3.163880073277E-06,  0.00000000000, -7.888610933001E-31 ]
   -  [  0.00000000000,  3.163880073278E-06,  0.00000000000 ]
   -  [ -7.888610933001E-31,  0.00000000000,  5.613640065878E-05 ]
   Pressure:
     Ha/Bohr^3                         :  2.08213869351100E-05
     GPa                               :  0.612586
     PV (Ha)                           :  4.81948214974662E-02
  #-------------------------------- Warnings obtained during the run, check their relevance!
 WARNINGS:
 - The coarse grid does not fill the entire periodic box
  #-------------------------------------------------------------------- Timing for root process
 Timings for root process:
   CPU time (s)                        :  29.32
   Elapsed time (s)                    :  4.11
 BigDFT infocode                       :  0
 Average noise forces: {x:  2.65895237E-04, y:  2.65895237E-04, z:  7.51945326E-04, 
                    total:  8.40727261E-04}
 Clean forces norm (Ha/Bohr): {maxval:  5.679354138515E-02, fnrm2:  6.331351257208E-03}
  #------------------------------------------------------------------------------ Atomic Forces
 Atomic Forces (Ha/Bohr):
 -  {N: [ 0.000000000000E+00,  0.000000000000E+00,  5.626119625775E-02]} # 0001
 -  {N: [ 0.000000000000E+00,  0.000000000000E+00, -5.626119625775E-02]} # 0002
 Energy (Hartree)                      : -1.98842958295531673E+01
 Force Norm (Hartree/Bohr)             :  7.95653467830459704E-02
 Memory Consumption Report:
   Tot. No. of Allocations             :  1590
   Tot. No. of Deallocations           :  1590
   Remaining Memory (B)                :  0
   Memory occupation:
     Peak Value (MB)                   :  70.631
     for the array                     : wz
     in the routine                    : input_wf
     Memory Peak of process            : 66.424 MB
 Walltime since initialization         : 00:00:04.794040984
 Max No. of dictionaries used          :  4502 #( 1019 still in use)
 Number of dictionary folders allocated:  1