    ---
      #================================ Daubechies Wavelets for DFT Pseudopotential Calculations
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     Reference Paper                       : The Journal of Chemical Physics 129, 014109 (2008)
     Version Number                        : 1.7-dev.13
     Timestamp of this run                 :  2012-07-02 00:20:46.553
     Root process Hostname                 : athelas
     #... (file:input.perf)..................................................Performance Options
     #|debug F                      Debug option
     #|fftcache 8192                Cache size for the FFT
     #|accel NO                     Acceleration (NO, CUDAGPU, OCLGPU)
     #|blas F                       CUBLAS acceleration
     #|projrad  1.50E+01            Radius of the projector as a function of the maxrad
     #|exctxpar OP2P                Exact exchange parallelisation scheme
     #|ig_diag T                    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  1.00E-04             Input guess: Tolerance criterion
     #|methortho 0                  Orthogonalisation (0=Cholesky,1=GS/Chol,2=Loewdin)
     #|rho_commun DEF               Density communication scheme (DBL, RSC, MIX)
     #|psolver_groupsize 0          Size of Poisson Solver taskgroups (0=nproc)
     #|psolver_accel 0              Acceleration of the Poisson Solver (0=none, 1=CUDA)
     #|unblock_comms OFF            Overlap Communications of fields (OFF,DEN,POT)
     #|linear OFF                   Linear Input Guess approach (OFF, LIG, FUL, TMO)
     #|tolsym -1.00E+00             Tolerance for symmetry detection
     #|signaling F                  Expose calculation results on Network
     #|signalTimeout 0              Time out on startup for signal connection
     #|domain                       Domain to add to the hostname to find the IP
     #|verbosity 2                  verbosity of the output 0=low, 2=high
     #|outdir ./                    Writing directory
     #|psp_onfly T                  Calculate pseudopotential projectors on the fly
     #... (file:input.dft)............................................DFT Calculation Parameters
     #|0.450 0.450 0.450  hx,hy,hz: grid spacing in the three directions
     #|5.0  9.0       c(f)rmult: c(f)rmult*radii_cf(:,1(2))=coarse(fine) atom-based radius
     #|1              ixc: exchange-correlation parameter (LDA=1,PBE=11)
     #|0 0.0  0.0 0.0 charge of the system, Electric field (Ex,Ey,Ez)
     #|1  0           nspin=1 non-spin polarization, mpol=total magnetic moment
     #|1.E-4          gnrm_cv: convergence criterion gradient
     #|50 1           itermax,nrepmax: max. # of wfn. opt. steps and of re-diag. runs
     #|6  6           ncong, idsx: # of CG it. for preconditioning eq., wfn. diis history
     #|0              dispersion correction potential (values 1,2,3), 0=none
     #|2 0            InputPsiId, output_wf, output_denspot
     #|5.0  30        rbuf, ncongt: length of the tail (AU),# tail CG iterations
     #|0 0  0         Davidson subspace dim., # of opt. orbs, # of plotted orbs
     #|F              disable the symmetry detection
     #... (file:input.mix.. not present)......................................Mixing Parameters
     #|0              Mixing parameters
     #|1              Maximum number of diagonalisation iterations
     #|1.e-4          Stop criterion on the residue of potential or density
     #|0 0.0 1        No. of additional bands, elec. temperature, smearing method
     #|0.0 2.0        Multiplying factors for the mixing and the electronic DIIS
     #... (file:input.geopt.. not present)..................................Geometry Parameters
     #|BFGS           Geometry optimisation method
     #|1              Maximum number of force evaluations
     #|1.0 0.0        fract_fluct,forcemax
     #|0.0            random displacement amplitude
     #|4.0            Stepsize for the geometry optimisation
     #... (file:input.tddft.. not present)....................................TD-DFT Parameters
     #|NONE           TDDFT Method
     #... (file:input.sic.. not present).........................................SIC Parameters
     #|NONE           SIC method: NONE, PZ, NK
     #|0.0            SIC downscaling parameter
     #|0.0            Reference occupation fref (NK case only)
     #... (file:input.kpt.. not present).....................Brillouin Zone Sampling Parameters
     #|manual         K-point sampling method
     #|1              Number of K-points
     #|0. 0. 0. 1.    K-pt coords, K-pt weigth
      #--------------------------------------------------------------------------------------- |
     Data Writing directory                : .//data/
      #------------------------------------------------------------------------ Input parameters
     DFT parameters:
       eXchange Correlation:
         XC ID                             :  &ixc  1
         Name                              : "XC: Teter 93"
     Basis set definition:
       Suggested Grid Spacings (a0)        :  [  0.45,  0.45,  0.45 ]
       Coarse and Fine Radii Multipliers   :  [  5.0,  9.0 ]
     Ground State Optimization:
       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
       Density/Potential:
         Max. Iterations                   :  1
     Post Optimization Parameters:
       Finite-Size Effect estimation:
         Scheduled                         :  Yes
         Extension                         :  5.0
         No. of CG steps                   :  30
      #----------------------------------------------------------------------- System Properties
     Properties of atoms in the system:
     - Symbol                              : C #---------------------------------- Type No.  01
       No. of Electrons                    :  4
       No. of Atoms                        :  1
       Radii of active regions (AU):
         Coarse                            :  1.48231
         Fine                              :  0.25000
         Coarse PSP                        :  0.50754
         Source                            : PSP File
       Grid Spacing threshold (AU)         :  0.76
       Pseudopotential type                : GTH
       Local PSeudo Potential (HGH convention):
         Rloc                              :  0.34647
         Coefficients (c1 .. c4)           :  [ -8.57533,  1.23413,  0.00000,  0.00000 ]
       NonLocal PSP Parameters:
       - Channel (l)                       :  0
         Rloc                              :  0.30452
         h_ij matrix:
         -  [  9.53419,  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
     Atomic positions within the cell (Atomic and Grid Units):
     - C: {AU:  [  7.2000,  7.2000,  7.2000 ], GU:  [  16.000,  16.000,  16.000 ]} # 0001
     Rigid Shift Applied (AU)              :  [  7.2000,  7.2000,  7.2000 ]
     Box Grid spacings                     :  [  0.4500,  0.4500,  0.4500 ]
     Sizes of the simulation domain:
       AU                                  :  [  14.400,  14.400,  14.400 ]
       Angstroem                           :  [  7.6202,  7.6202,  7.6202 ]
       Grid Spacing Units                  :  [  32,  32,  32 ]
       High resolution region boundaries (GU):
         From                              :  [  11,  11,  11 ]
         To                                :  [  21,  21,  21 ]
     High Res. box is treated separately   :  Yes
     Poisson Kernel Initialization:
       MPI tasks                           :  2
       OpenMP threads per task             :  2
     Poisson Kernel Creation:
       Boundary Conditions                 : Free
       Memory Requirements per MPI task:
         Density (MB)                      :  3.38
         Kernel (MB)                       :  3.48
         Full Grid Arrays (MB)             :  6.54
         Load Balancing of calculations:
           Density:
             MPI tasks 0- 1                : 100%
           Kernel:
             MPI tasks 0- 0                : 100%
             MPI task 1                    :  98%
           Complete LB per task            : 1/3 LB_density + 2/3 LB_kernel
     Wavefunctions Descriptors, full simulation domain:
       Coarse resolution grid:
         No. of segments                   :  853
         No. of points                     :  18805
       Fine resolution grid:
         No. of segments                   :  81
         No. of points                     :  515
      #---------------------------------------------------------------------- Occupation numbers
     Total Number of Electrons             :  4
     Spin treatment                        : Averaged
     Orbitals Repartition:
       MPI tasks  0- 1                     :  2
     Occupation numbers come from          :  Input file (<runname>.occ) #( 4 lines read)
     Occupation Numbers:
       Total Number of Orbitals            :  4
       Orbital No.  1                      :  2.0000
       Orbitals No. 2- 4                   :  0.6667
     Wavefunctions memory occupation for root MPI process:  0 MB 350 KB 160 B
     NonLocal PSP Projectors Descriptors:
       Creation strategy                   : On-the-fly
       Total number of projectors          :  1
       Total number of components          :  7990
       Percent of zero components          :  0
      #-------------------------------------------------------- Estimation of Memory Consumption
     Memory requirements for principal quantities (MiB.KiB):
       Subspace Matrix                     : 0.1 #    (Number of Orbitals: 4)
       Single orbital                      : 0.176 #  (Number of Components: 22410)
       All (distributed) orbitals          : 1.27 #   (Number of Orbitals per MPI task: 2)
       Wavefunction storage size           : 5.133 #  (DIIS/SD workspaces included)
       Nonlocal Pseudopotential Arrays     : 0.63
       Full Uncompressed (ISF) grid        : 6.555
       Workspaces storage size             : 0.485
     Memory requirements for principal code sections (MiB.KiB):
       Kernel calculation                  : 66.852
       Density Construction                : 35.330
       Poisson Solver                      : 49.213
       Hamiltonian application             : 35.715
     Estimated Memory Peak (MB)            :  66
     Poisson Solver:
       BC                                  : Free
       Box                                 :  [  95,  95,  95 ]
       MPI tasks                           :  2
     Input Hamiltonian: { #------------------------------- Atomic Orbitals of PSP wavefunctions
     Total No. of Atomic Input Orbitals:  4,
     Inputguess Orbitals Repartition: {MPI tasks  0- 1:  2},
     Atomic Input Orbital Generation: [
     {Atom Type: C, Electronic configuration: {s: [ 2.00], p: [ 2/3,  2/3,  2/3]}}],
     Wavelet conversion succeeded:  Yes, Deviation from normalization:  2.63E-05,
                 GPU acceleration:  No, Rho Commun: RED_SCT,
          Total electronic charge:  3.999999938278,
     Poisson Solver: {BC: Free, Box:  [  95,  95,  95 ], MPI tasks:  2},
     Expected kinetic energy:  3.5465992603,
     Energies: {Ekin:  3.54719349839E+00, Epot: -5.48192039304E+00, Enl:  6.59170104770E-01,
                  EH:  4.49059878023E+00,  EXC: -1.40660805221E+00, EvXC: -1.83798690439E+00},
     EKS: -5.33477671791531805E+00,
     IG Overlap Matrices: {Calculated:  Yes, Diagonalized:  Yes},
      #-------------------------------------------------- Eigenvalues and New Occupation Numbers
     Orbitals: [
     {e: -4.698403186557E-01, f:  2.0000},  # 00001
     {e: -1.679388186702E-01, f:  0.6667},  # 00002
     {e: -1.679388186702E-01, f:  0.6667},  # 00003
     {e: -1.679365916960E-01, f:  0.6667}],  # 00004
     IG wavefunctions defined:  Yes,
     Accuracy estimation for this run: {Energy:  5.94E-04, Convergence Criterion:  1.49E-04}}
     Ground State Optimization:
     - Hamiltonian Optimization: &itrp001
       - Subspace Optimization: &itrep001-01
           Wavefunctions Iterations:
           -  { #---------------------------------------------------------------------- iter: 1
     GPU acceleration:  No, Rho Commun: RED_SCT, Total electronic charge:  3.999999938278,
     Poisson Solver: {BC: Free, Box:  [  95,  95,  95 ], MPI tasks:  2},
     Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes,
     Energies: {Ekin:  3.54719349840E+00, Epot: -5.48192039288E+00, Enl:  6.59170104602E-01,
                  EH:  4.49059878026E+00,  EXC: -1.40660805222E+00, EvXC: -1.83798690441E+00},
     iter:  1, EKS: -5.33477671794586605E+00, gnrm:  4.06E-02, D: -3.05E-11,
     DIIS weights: [ 1.00E+00,  1.00E+00], Orthogonalization Method:  0}
           -  { #---------------------------------------------------------------------- iter: 2
     GPU acceleration:  No, Rho Commun: RED_SCT, Total electronic charge:  3.999999943144,
     Poisson Solver: {BC: Free, Box:  [  95,  95,  95 ], MPI tasks:  2},
     Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes,
     Energies: {Ekin:  3.42859808646E+00, Epot: -5.43550122538E+00, Enl:  6.40233812689E-01,
                  EH:  4.39405189133E+00,  EXC: -1.37852340911E+00, EvXC: -1.80106423784E+00},
     iter:  2, EKS: -5.33818038884328594E+00, gnrm:  1.86E-02, D: -3.40E-03,
     DIIS weights: [-3.37E-01,  1.34E+00, -2.50E-04], Orthogonalization Method:  0}
           -  { #---------------------------------------------------------------------- iter: 3
     GPU acceleration:  No, Rho Commun: RED_SCT, Total electronic charge:  3.999999944726,
     Poisson Solver: {BC: Free, Box:  [  95,  95,  95 ], MPI tasks:  2},
     Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes,
     Energies: {Ekin:  3.39679718430E+00, Epot: -5.43378004360E+00, Enl:  6.49380569760E-01,
                  EH:  4.37150015594E+00,  EXC: -1.37212999064E+00, EvXC: -1.79267831685E+00},
     iter:  3, EKS: -5.33855411926366052E+00, gnrm:  8.88E-03, D: -3.74E-04,
     DIIS weights: [ 4.29E-03, -1.21E-01,  1.12E+00, -7.06E-06], Orthogonalization Method:  0}
           -  { #---------------------------------------------------------------------- iter: 4
     GPU acceleration:  No, Rho Commun: RED_SCT, Total electronic charge:  3.999999944875,
     Poisson Solver: {BC: Free, Box:  [  95,  95,  95 ], MPI tasks:  2},
     Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes,
     Energies: {Ekin:  3.39534440936E+00, Epot: -5.43291688031E+00, Enl:  6.49038773752E-01,
                  EH:  4.37052362470E+00,  EXC: -1.37190234486E+00, EvXC: -1.79238207029E+00},
     iter:  4, EKS: -5.33857759647306196E+00, gnrm:  1.54E-03, D: -2.35E-05,
     DIIS weights: [-7.30E-03,  6.35E-04, -1.06E-02,  1.02E+00, -7.35E-07],
     Orthogonalization Method:  0}
           -  { #---------------------------------------------------------------------- iter: 5
     GPU acceleration:  No, Rho Commun: RED_SCT, Total electronic charge:  3.999999944898,
     Poisson Solver: {BC: Free, Box:  [  95,  95,  95 ], MPI tasks:  2},
     Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes,
     Energies: {Ekin:  3.39436868808E+00, Epot: -5.43261107768E+00, Enl:  6.49533850194E-01,
                  EH:  4.37033719107E+00,  EXC: -1.37185877942E+00, EvXC: -1.79232523843E+00},
     iter:  5, EKS: -5.33857927146620170E+00, gnrm:  5.23E-04, D: -1.67E-06,
     DIIS weights: [-1.03E-03,  1.55E-03, -3.17E-02, -3.48E-01,  1.38E+00, -5.46E-08],
     Orthogonalization Method:  0}
           -  { #---------------------------------------------------------------------- iter: 6
     GPU acceleration:  No, Rho Commun: RED_SCT, Total electronic charge:  3.999999944902,
     Poisson Solver: {BC: Free, Box:  [  95,  95,  95 ], MPI tasks:  2},
     Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes,
     Energies: {Ekin:  3.39363844982E+00, Epot: -5.43220165627E+00, Enl:  6.49691922054E-01,
                  EH:  4.37016106068E+00,  EXC: -1.37181479521E+00, EvXC: -1.79226753090E+00},
     iter:  6, EKS: -5.33857960938488230E+00, gnrm:  2.04E-04, D: -3.38E-07,
     DIIS weights: [-2.85E-04,  2.20E-03,  8.74E-03,  5.12E-02, -4.38E-01,  1.38E+00, -3.27E-09],
     Orthogonalization Method:  0}
           -  { #---------------------------------------------------------------------- iter: 7
     GPU acceleration:  No, Rho Commun: RED_SCT, Total electronic charge:  3.999999944903,
     Poisson Solver: {BC: Free, Box:  [  95,  95,  95 ], MPI tasks:  2},
     Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes,
     Energies: {Ekin:  3.39340189927E+00, Epot: -5.43203916166E+00, Enl:  6.49747995031E-01,
                  EH:  4.37014177964E+00,  EXC: -1.37181076314E+00, EvXC: -1.79226217378E+00},
     iter:  7, EKS: -5.33857963635303090E+00, gnrm:  7.07E-05, D: -2.70E-08,
     DIIS weights: [-7.42E-05, -1.63E-03, -3.20E-03,  4.60E-02, -3.67E-01,  1.33E+00, -2.03E-10],
     Orthogonalization Method:  0}
           -  &FINAL  { #-------------------------------------------------------------- iter: 8
     GPU acceleration:  No, Rho Commun: RED_SCT, Total electronic charge:  3.999999944907,
     Poisson Solver: {BC: Free, Box:  [  95,  95,  95 ], MPI tasks:  2},
     Hamiltonian Applied:  Yes,
     iter:  8, EKS: -5.33857963804536162E+00, gnrm:  7.07E-05, D: -1.69E-09,  #FINAL
     Energies: {Ekin:  3.39332309895E+00, Epot: -5.43197730774E+00, Enl:  6.49750821654E-01,
                  EH:  4.37012636718E+00,  EXC: -1.37180673192E+00, EvXC: -1.79225684820E+00},
     SCF criterion:  0}
            #-------------------------------------------- Eigenvalues and New Occupation Numbers
           Orbitals: [
     {e: -4.981611964906E-01, f:  2.0000},  # 00001
     {e: -1.962910831054E-01, f:  0.6667},  # 00002
     {e: -1.962910831054E-01, f:  0.6667},  # 00003
     {e: -1.962893458614E-01, f:  0.6667}] # 00004
     GPU acceleration                      :  No
     Rho Commun                            : RED_SCT
     Total electronic charge               :  3.999999944907
     Poisson Solver:
       BC                                  : Free
       Box                                 :  [  95,  95,  95 ]
       MPI tasks                           :  2
     Electric Dipole Moment (AU):
       P vector                            :  [ -1.3816E-03, -1.3816E-03, -1.3816E-03 ]
       norm(P)                             :  2.392949E-03
     Electric Dipole Moment (Debye):
       P vector                            :  [ -3.5116E-03, -3.5116E-03, -3.5116E-03 ]
       norm(P)                             :  6.082268E-03
     Non Local forces calculated           :  Yes
     Timings for root process:
       CPU time (s)                        :  17.40
       Elapsed time (s)                    :  9.46
     Memory Consumption Report:
       Tot. No. of Allocations  : 1528
       Tot. No. of Deallocations: 1528
       Remaining Memory (B)     : 0
       Memory occupation:
          Peak Value (MB): 68
          for the array: mod_my
          in the routine: ana_rot_per_old