 argument  1 = catom-pspw.nw
 argument  2 = -np
 argument  3 = 8
                                         
                                         
 
 
             Northwest Computational Chemistry Package (NWChem) 5.1.1
             --------------------------------------------------------
 
 
                    Environmental Molecular Sciences Laboratory
                       Pacific Northwest National Laboratory
                                Richland, WA 99352
 
                                         
                                         
 
 
                  COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999,
                2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008,
                                     2009, 2010
                        Pacific Northwest National Laboratory,
                             Battelle Memorial Institute.
 
                            >>> All Rights Reserved <<<
 
 
                                    DISCLAIMER
                                    ----------

            This material was prepared as an account of work sponsored
            by an agency of the United States Government.  Neither the
            United States Government nor the United States Department
            of Energy, nor Battelle, nor any of their employees, MAKES
            ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
            LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
            OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
            SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
            WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.


                                    LIMITED USE
                                    -----------

            This software (including any documentation) is being made
            available to you for your internal use only, solely for use
            in performance of work directly for the U.S. Federal
            Government or work under contracts with the U.S. Department
            of Energy or other U.S. Federal Government agencies.  This
            software is a version which has not yet been evaluated and
            cleared for commercialization.  Adherence to this notice
            may be necessary for the author, Battelle Memorial
            Institute, to successfully assert copyright in and
            commercialize this software. This software is not intended
            for duplication or distribution to third parties without
            the permission of the Manager of Software Products at
            Pacific Northwest National Laboratory, Richland,
            Washington, 99352.


                                  ACKNOWLEDGMENT
                                  --------------

            This software and its documentation were produced with
            Government support under Contract Number DE-AC05-76RL01830
            awarded by the United States Department of Energy.  The
            Government retains a paid-up non-exclusive, irrevocable
            worldwide license to reproduce, prepare derivative works,
            perform publicly and display publicly by or for the
            Government, including the right to distribute to other
            Government contractors.


           Job information
           ---------------

    hostname      = seattle-1
    program       = nwchem
    date          = Fri Aug 27 11:23:41 2010

    compiled      = Fri_Aug_20_12:08:24_2010
    source        = /home/bylaska/nwchem-releases/nwchem
    nwchem branch = Development
    input         = catom-pspw.nw
    prefix        = c1-pspw.
    data base     = ./perm/c1-pspw.db
    status        = startup
    nproc         =        8
    time left     =     -1s



           Memory information
           ------------------

    heap      =   45875201 doubles =    350.0 Mbytes
    stack     =   45875201 doubles =    350.0 Mbytes
    global    =   91750400 doubles =    700.0 Mbytes (distinct from heap & stack)
    total     =  183500802 doubles =   1400.0 Mbytes
    verify    = yes
    hardfail  = no 


           Directory information
           ---------------------
 
  0 permanent = ./perm
  0 scratch   = ./scratch
 
 
 
 
                                NWChem Input Module
                                -------------------
 
 
                        triplet carbon atom at pbe96 level
                        ----------------------------------

 Scaling coordinates for geometry "geometry" by  1.889725989
 (inverse scale =  0.529177249)

 
 
                             Geometry "geometry" -> ""
                             -------------------------
 
 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
 
  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 C                    6.0000     0.00000000     0.00000000     0.00000000
 
      Atomic Mass 
      ----------- 
 
      C                 12.000000
 

 Effective nuclear repulsion energy (a.u.)       0.0000000000

            Nuclear Dipole moment (a.u.) 
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
     0.0000000000     0.0000000000     0.0000000000
 
 
            XYZ format geometry
            -------------------
     1
 geometry
 C                     0.00000000     0.00000000     0.00000000
 
  library name resolved from: compiled reference
  NWCHEM_NWPW_LIBRARY set to: <
 /home/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/>
          ****************************************************
          *                                                  *
          *               NWPW PSPW Calculation              *
          *                                                  *
          *  [ (Grassman/Stiefel manifold implementation) ]  *
          *                                                  *
          *      [ NorthWest Chemistry implementation ]      *
          *                                                  *
          *            version #5.10   06/12/02              *
          *                                                  *
          *    This code was developed by Eric J. Bylaska,   *
          *    and was based upon algorithms and code        *
          *    developed by the group of Prof. John H. Weare *
          *                                                  *
          ****************************************************
     >>>  JOB STARTED       AT Fri Aug 27 11:23:41 2010  <<<
          ================ input data ========================
  library name resolved from: compiled reference
  NWCHEM_NWPW_LIBRARY set to: <
 /home/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/>
 Generating 1d pseudopotential for C   
 
 Generated formatted_filename: ./perm/C.vpp
 random planewave guess, initial psi:
 c1-pspw.movecs                                    
 -   spin, nalpha, nbeta:                     2                     3
                     1

 input psi filename:./perm/c1-pspw.movecs
 Warning - Gram-Schmidt being performed on psi:   4.00000000000000     
   2.87895691406379        4.00000000000000        1.12104308593621     

 number of processors used:         8
 processor grid           :   8 x   1
 parallel mapping         :   hilbert
 parallel mapping         :  balanced

 options:
      boundary conditions  = periodic    (version3)
      electron spin        = unrestricted
      exchange-correlation = PBE96 (White and Bird) parameterization

 elements involved in the cluster:
      1: C     core charge:  4.0000  lmax=  2
             comment    : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
             pseudpotential type            :   0
             highest angular component      :   2
             local potential used           :   2
             number of non-local projections:   4
             cutoff =   0.800   0.850   0.850
 

 total charge:   0.000

 atomic composition:
     C   :  1

 number of electrons: spin up=     3 (   3 per task)  down=     1 (   1 per task) (fourier space)
 number of orbitals : spin up=     3 (   3 per task)  down=     1 (   1 per task) (fourier space)

 supercell:
      cell_name:  cell_default                                      
      lattice:    a1=<  19.000  19.000   0.000 >
                  a2=<  19.000   0.000  19.000 >
                  a3=<   0.000  19.000  19.000 >
      reciprocal: b1=<   0.165   0.165  -0.165 >
                  b2=<   0.165  -0.165   0.165 >
                  b3=<  -0.165   0.165   0.165 >
      lattice:    a=      26.870 b=     26.870 c=      26.870
                  alpha=  60.000 beta=  60.000 gamma=  60.000
                  omega=     13718.0

      density cutoff= 70.000  fft= 84x 84x 84(   166026 waves    20753 per task)
      wavefnc cutoff= 35.000  fft= 84x 84x 84(    67758 waves     8469 per task)
      ewald summation: cut radius=    8.55  and  1
                        madelung= 1.79174723

 technical parameters:
      time step=      5.80     ficticious mass=  400000.0
      tolerance=.100E-06 (energy)   0.100E-06 (density)
      maximum iterations =    1000 (   10 inner  100 outer )





== Energy Calculation ==


          ============ Grassmann lmbfgs iteration ============
     >>>  ITERATION STARTED AT Fri Aug 27 11:23:43 2010  <<<
    iter.           Energy         DeltaE       DeltaRho 
    ------------------------------------------------------
     -  15 steepest descent iterations performed
      10   -0.4716746834E+01   -0.12306E+00    0.19071E+00
     -  10 steepest descent iterations performed
      20   -0.5109733463E+01   -0.60453E-02    0.17016E-01
      30   -0.5344055580E+01   -0.14615E-01    0.22474E-01
     -  10 steepest descent iterations performed
      40   -0.5417692850E+01   -0.94235E-03    0.49538E-03
      50   -0.5421121654E+01   -0.34102E-04    0.16509E-04
      60   -0.5421209792E+01   -0.15492E-05    0.81512E-06
      70   -0.5421213534E+01   -0.77329E-07    0.10585E-07
  *** tolerance ok. iteration terminated
     >>>  ITERATION ENDED   AT Fri Aug 27 11:24:39 2010  <<<


==  Summary Of Results  ==
 
 number of electrons: spin up=    3.00000  down=    1.00000 (real space)

 total     energy    :  -0.5421213534E+01 (   -0.54212E+01/ion)
 total orbital energy:  -0.1406660343E+01 (   -0.35167E+00/electron)
 hartree   energy    :   0.3491192128E+01 (    0.87280E+00/electron)
 exc-corr  energy    :  -0.1507849340E+01 (   -0.37696E+00/electron)
 ion-ion   energy    :  -0.9652341209E+00 (   -0.96523E+00/ion)

 kinetic (planewave) :   0.3196704262E+01 (    0.79918E+00/electron)
 V_local (planewave) :  -0.9943514194E+01 (   -0.24859E+01/electron)
 V_nl    (planewave) :   0.3074877314E+00 (    0.76872E-01/electron)
 V_Coul  (planewave) :   0.6982384256E+01 (    0.17456E+01/electron)
 V_xc.   (planewave) :  -0.1949722398E+01 (   -0.48743E+00/electron)
 Virial Coefficient  :  -0.1440034557E+01

 orbital energies:
    -0.2242524E+00 (  -6.102eV)
    -0.2243440E+00 (  -6.105eV)
    -0.5279956E+00 ( -14.368eV)    -0.4300683E+00 ( -11.703eV)

 Total PSPW energy   :  -0.5421213534E+01


=== Spin Contamination ===
 
 <Sexact^2> =    2.00000000000000     
 <S^2>      =    2.00365134045722     
 


== Center of Charge ==

spin up     (    0.0000,    0.0004,   -0.0004 )
spin down   (    0.0004,   -0.0011,    0.0016 )
     total  (    0.0001,    0.0000,    0.0001 )
ionic       (    0.0000,    0.0000,    0.0000 )
crystal     (    0.0000,    0.0000,    0.0000 )


== Crystal Dipole ==

mu   =  (   -0.0005,   -0.0001,   -0.0004 ) au
|mu| =     0.0006 au,       0.0016 Debye


== Molecular Dipole wrt Center of Mass ==

mu   =  (   -0.0005,   -0.0001,   -0.0004 ) au
|mu| =     0.0006 au,       0.0016 Debye

 output psi filename:./perm/c1-pspw.movecs


== Timing ==

cputime in seconds
  prologue    :   0.264230E+01
  main loop   :   0.558365E+02
  epilogue    :   0.180166E+00
  total       :   0.586590E+02
  cputime/step:   0.287817E+00       (     194 evalulations,      70 linesearches)


Time spent doing                        total          step
  FFTs                       :   0.212925E+02  0.109755E+00
  dot products               :   0.533602E+00  0.275053E-02
  geodesic                   :   0.105939E+01  0.546079E-02
  ffm_dgemm                  :   0.156826E+00  0.808380E-03
  fmf_dgemm                  :   0.827200E+00  0.426392E-02
  m_diagonalize              :   0.325101E-02  0.167578E-04
    - m_tredq                :   0.000000E+00  0.000000E+00
    - m_getdiags             :   0.000000E+00  0.000000E+00
    - m_tqliq                :   0.000000E+00  0.000000E+00
    - m_eigsrt               :   0.000000E+00  0.000000E+00
  exchange correlation       :   0.401377E+02  0.206896E+00
  local pseudopotentials     :   0.962973E-03  0.496378E-05
  non-local pseudopotentials :   0.407830E+00  0.210222E-02
  hartree potentials         :   0.148238E+00  0.764116E-03
  ion-ion interaction        :   0.462198E-02  0.238247E-04
  structure factors          :   0.261147E-01  0.134612E-03
  phase factors              :   0.100126E-04  0.516112E-07
  masking and packing        :   0.150951E+01  0.778098E-02
  queue fft                  :   0.886772E+01  0.457099E-01
  queue fft (serial)         :   0.448325E+01  0.231096E-01
  queue fft (message passing):   0.414503E+01  0.213662E-01
  HFX potential              :   0.000000E+00  0.000000E+00
  qmmm LJ                    :   0.000000E+00  0.000000E+00
  qmmm residual Q            :   0.000000E+00  0.000000E+00
 
     >>>  JOB COMPLETED     AT Fri Aug 27 11:24:39 2010  <<<

 Task  times  cpu:       54.4s     wall:       58.7s
 
 
                                NWChem Input Module
                                -------------------
 
 
          ****************************************************
          *                                                  *
          *               NWPW PSPW Calculation              *
          *                                                  *
          *  [ (Grassman/Stiefel manifold implementation) ]  *
          *                                                  *
          *      [ NorthWest Chemistry implementation ]      *
          *                                                  *
          *            version #5.10   06/12/02              *
          *                                                  *
          *    This code was developed by Eric J. Bylaska,   *
          *    and was based upon algorithms and code        *
          *    developed by the group of Prof. John H. Weare *
          *                                                  *
          ****************************************************
     >>>  JOB STARTED       AT Fri Aug 27 11:24:39 2010  <<<
          ================ input data ========================
 pseudopotential is not correctly formatted:
 C.vpp                                             
 
 Generated formatted_filename: ./perm/C.vpp

 input psi filename:./perm/c1-pspw.movecs

 number of processors used:         8
 processor grid           :   8 x   1
 parallel mapping         :   hilbert
 parallel mapping         :  balanced

 options:
      boundary conditions  = aperiodic   (version4)
      electron spin        = unrestricted
      exchange-correlation = PBE96 (White and Bird) parameterization

 elements involved in the cluster:
      1: C     core charge:  4.0000  lmax=  2
             comment    : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
             pseudpotential type            :   0
             highest angular component      :   2
             local potential used           :   2
             number of non-local projections:   4
             aperiodic cutoff radius        :  1.000
             cutoff =   0.800   0.850   0.850
 

 total charge:   0.000

 atomic composition:
     C   :  1

 number of electrons: spin up=     3 (   3 per task)  down=     1 (   1 per task) (fourier space)
 number of orbitals : spin up=     3 (   3 per task)  down=     1 (   1 per task) (fourier space)

 supercell:
      cell_name:  cell_default                                      
      lattice:    a1=<  19.000  19.000   0.000 >
                  a2=<  19.000   0.000  19.000 >
                  a3=<   0.000  19.000  19.000 >
      reciprocal: b1=<   0.165   0.165  -0.165 >
                  b2=<   0.165  -0.165   0.165 >
                  b3=<  -0.165   0.165   0.165 >
      lattice:    a=      26.870 b=     26.870 c=      26.870
                  alpha=  60.000 beta=  60.000 gamma=  60.000
                  omega=     13718.0

      density cutoff= 70.000  fft= 84x 84x 84(   166026 waves    20753 per task)
      wavefnc cutoff= 35.000  fft= 84x 84x 84(    67758 waves     8469 per task)

 technical parameters:
      time step=      5.80     ficticious mass=  400000.0
      tolerance=.100E-06 (energy)   0.100E-06 (density)
      maximum iterations =    1000 (   10 inner  100 outer )





== Energy Calculation ==


          ============ Grassmann lmbfgs iteration ============
     >>>  ITERATION STARTED AT Fri Aug 27 11:24:57 2010  <<<
    iter.           Energy         DeltaE       DeltaRho 
    ------------------------------------------------------
      10   -0.5421213715E+01   -0.34648E-07    0.15900E-11
  *** tolerance ok. iteration terminated
     >>>  ITERATION ENDED   AT Fri Aug 27 11:25:04 2010  <<<


==  Summary Of Results  ==
 
 number of electrons: spin up=    3.00000  down=    1.00000 (real space)

 total     energy    :  -0.5421213715E+01 (   -0.54212E+01/ion)
 total orbital energy:  -0.1415170613E+01 (   -0.35379E+00/electron)
 hartree   energy    :   0.4447916263E+01 (    0.11120E+01/electron)
 exc-corr  energy    :  -0.1507849759E+01 (   -0.37696E+00/electron)
 ion-ion   energy    :   0.0000000000E+00 (    0.00000E+00/ion)

 kinetic (planewave) :   0.3196704567E+01 (    0.79918E+00/electron)
 V_local (planewave) :  -0.1186547420E+02 (   -0.29664E+01/electron)
 V_nl    (planewave) :   0.3074894106E+00 (    0.76872E-01/electron)
 V_Coul  (planewave) :   0.8895832526E+01 (    0.22240E+01/electron)
 V_xc.   (planewave) :  -0.1949722919E+01 (   -0.48743E+00/electron)
 Virial Coefficient  :  -0.1442696716E+01

 orbital energies:
    -0.2263803E+00 (  -6.160eV)
    -0.2264714E+00 (  -6.163eV)
    -0.5301230E+00 ( -14.425eV)    -0.4321959E+00 ( -11.761eV)

 Total PSPW energy   :  -0.5421213715E+01


=== Spin Contamination ===
 
 <Sexact^2> =    2.00000000000000     
 <S^2>      =    2.00365093279139     
 


== Center of Charge ==

spin up     (    0.0000,    0.0004,   -0.0004 )
spin down   (    0.0004,   -0.0011,    0.0016 )
     total  (    0.0001,    0.0000,    0.0001 )
ionic       (    0.0000,    0.0000,    0.0000 )
crystal     (    0.0000,    0.0000,    0.0000 )


== Crystal Dipole ==

mu   =  (   -0.0005,   -0.0001,   -0.0004 ) au
|mu| =     0.0006 au,       0.0016 Debye


== Molecular Dipole wrt Center of Mass ==

mu   =  (   -0.0005,   -0.0001,   -0.0004 ) au
|mu| =     0.0006 au,       0.0016 Debye

 output psi filename:./perm/c1-pspw.movecs


== Timing ==

cputime in seconds
  prologue    :   0.180329E+02
  main loop   :   0.715287E+01
  epilogue    :   0.176248E+00
  total       :   0.253621E+02
  cputime/step:   0.178822E+01       (       4 evalulations,       1 linesearches)


Time spent doing                        total          step
  FFTs                       :   0.642757E+01  0.160689E+01
  dot products               :   0.831149E-02  0.207787E-02
  geodesic                   :   0.108581E-01  0.271451E-02
  ffm_dgemm                  :   0.186539E-02  0.466348E-03
  fmf_dgemm                  :   0.974607E-02  0.243652E-02
  m_diagonalize              :   0.827302E-04  0.206826E-04
    - m_tredq                :   0.000000E+00  0.000000E+00
    - m_getdiags             :   0.000000E+00  0.000000E+00
    - m_tqliq                :   0.000000E+00  0.000000E+00
    - m_eigsrt               :   0.000000E+00  0.000000E+00
  exchange correlation       :   0.830216E+00  0.207554E+00
  local pseudopotentials     :   0.193050E-01  0.482625E-02
  non-local pseudopotentials :   0.114019E-01  0.285047E-02
  hartree potentials         :   0.000000E+00  0.000000E+00
  ion-ion interaction        :   0.000000E+00  0.000000E+00
  structure factors          :   0.112486E-02  0.281215E-03
  phase factors              :   0.810623E-05  0.202656E-05
  masking and packing        :   0.425796E-01  0.106449E-01
  queue fft                  :   0.186235E+00  0.465589E-01
  queue fft (serial)         :   0.930511E-01  0.232628E-01
  queue fft (message passing):   0.876595E-01  0.219149E-01
  HFX potential              :   0.000000E+00  0.000000E+00
  qmmm LJ                    :   0.000000E+00  0.000000E+00
  qmmm residual Q            :   0.000000E+00  0.000000E+00
 
     >>>  JOB COMPLETED     AT Fri Aug 27 11:25:05 2010  <<<

 Task  times  cpu:       18.0s     wall:       25.4s
 
 
                                NWChem Input Module
                                -------------------
 
 
 Summary of allocated global arrays
-----------------------------------
  No active global arrays



                         GA Statistics for process    0
                         ------------------------------

       create   destroy   get      put      acc     scatter   gather  read&inc
calls:    0        0        0        0        0        0        0        0     
number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes total:             0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 0 bytes
 



                                  ACKNOWLEDGEMENT
                                  ---------------

            Please use the following acknowledgement where appropriate 
            for results obtained with NWChem:

            High Performance Computational Chemistry Group, "NWChem, A
            Computational Chemistry Package for Parallel Computers, 
            Version 5.1.1" (2008), Pacific Northwest National Laboratory,
            Richland, Washington 99352-0999, USA.


                                     CITATION
                                     --------

          Please use the following citation when publishing results
          obtained with NWChem:

          E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
          M. Valiev, H. J. J. Van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
          J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
          R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
          M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu,
          T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, 
          G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
          R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, 
          D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, 
          K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, 
          B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, 
          X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, 
          G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe, 
          A. Wong, and Z. Zhang,
          "NWChem, A Computational Chemistry Package for Parallel Computers, 
          Version 5.1.1" (2008),
                      Pacific Northwest National Laboratory,
                      Richland, Washington 99352-0999, USA.



 Total times  cpu:       72.4s     wall:       84.3s
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:

	allocation statistics:
					      heap	     stack
					      ----	     -----
	current number of blocks	         0	         0
	maximum number of blocks	       261	        22
	current total bytes		         0	         0
	maximum total bytes		  81030936	  16087824
	maximum total K-bytes		     81031	     16088
	maximum total M-bytes		        82	        17
