---
  #================================ 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