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     CP: variable-cell Car-Parrinello molecular dynamics
     using norm-conserving and ultrasoft Vanderbilt pseudopotentials

     Version: 4.1CVS - Wed Mar 11 17:41:02 CET 2009                       
     Authors: Alfredo Pasquarello, Kari Laasonen, Andrea Trave, Roberto Car,
       Paolo Giannozzi, Nicola Marzari, Carlo Cavazzoni, Guido Chiarotti,
       Sandro Scandolo, Paolo Focher, Gerardo Ballabio, and others

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   This run was started on:  11:20:28  17Mar2009               

   Serial Build

   Job Title: MD Simulation


   Atomic Pseudopotentials Parameters
   ----------------------------------

   Reading pseudopotential for specie #  1 from file :
   /home/giannozz/espresso/espresso/pseudo/O.blyp-mt.UPF
   file type is 20: UPF

   Reading pseudopotential for specie #  2 from file :
   /home/giannozz/espresso/espresso/pseudo/H.blyp-vbc.UPF
   file type is 20: UPF


   Main Simulation Parameters (from input)
   ---------------------------------------
   Restart Mode       =      -1   from_scratch   
   Number of MD Steps =    1000
   Print out every            1 MD Steps
   Reads from unit    =      50
   Writes to unit     =      50
   MD Simulation time step            =       1.00
   Electronic fictitious mass (emass) =     400.00
   emass cut-off                      =       3.00

   Simulation Cell Parameters (from input)
   external pressure       =            0.00 [GPa]
   wmass (calculated)      =         1385.23 [AU]
   ibrav =    1
   alat  =    16.00000000
   a1    =    16.00000000    0.00000000    0.00000000
   a2    =     0.00000000   16.00000000    0.00000000
   a3    =     0.00000000    0.00000000   16.00000000
 
   b1    =     0.06250000    0.00000000    0.00000000
   b2    =     0.00000000    0.06250000    0.00000000
   b3    =     0.00000000    0.00000000    0.06250000
   omega =  4096.00000000

    ========================================
    |  CONJUGATE GRADIENT                  |
    ========================================
    | iterations   =           250         |
    | conv_thr     = 0.00000001000 a.u.    |
    | passop       =       0.30000 a.u.    |
    | niter_cg_restart =  20      |
    ========================================

   Energy Cut-offs
   ---------------
   Ecutwfc =   70.0 Ry,      Ecutrho =  280.0 Ry,      Ecuts =  280.0 Ry
   Gcutwfc =   21.3     ,    Gcutrho =   42.6          Gcuts =   42.6
   NOTA BENE: refg, mmx =   0.050000 11200
   Orthog. with Gram-Schmidt
   verlet algorithm for electron dynamics
   with friction frice =  0.1000 , grease =  1.0000
   Electron dynamics : the temperature is not controlled
   initial random displacement of el. coordinates with  amplitude=  0.020000

   Electronic states
   -----------------
   Number of Electron =     8, of States =     4
   Occupation numbers :
   2.00 2.00 2.00 2.00


   Exchange and correlations functionals
   -------------------------------------
   Using Local Density Approximation with
     Exchange functional: SLATER                                                      
     Correlation functional: LEE, YANG, AND PARR                                         
   Using Generalized Gradient Corrections with
     Exchange functional: BECKE                                                       
     Correlation functional: PERDEW AND WANG                                             
     Exchange-correlation      =  SLA  LYP  B88  BLYP (1313)


   Ions Simulation Parameters
   --------------------------
   Ions are not allowed to move
   Ionic position (from input)
   sorted by specie, and converted to real a.u. coordinates
   Species   1 atoms =    1 mass =     14583.11 (a.u.),         8.00 (amu) rcmax =   0.50 (a.u.)
        5.093750     5.093750     5.093750
   Species   2 atoms =    2 mass =      1822.89 (a.u.),         1.00 (amu) rcmax =   0.50 (a.u.)
        3.648509     5.093750     3.967985
        6.538991     5.093750     3.967985
   Ionic position read from input file


   Cell Dynamics Parameters (from STDIN)
   -------------------------------------
   Starting cell generated from CELLDM
   Constant VOLUME Molecular dynamics
   cell parameters are not allowed to move

   Verbosity: iprsta =  1



   Simulation dimensions initialization
   ------------------------------------

   unit vectors of full simulation cell
   in real space:                         in reciprocal space (units 2pi/alat):
   1    16.0000    0.0000    0.0000              1.0000    0.0000    0.0000
   2     0.0000   16.0000    0.0000              0.0000    1.0000    0.0000
   3     0.0000    0.0000   16.0000              0.0000    0.0000    1.0000
 
   Stick Mesh
   ----------
   nst =  2857,  nstw =   717, nsts =  2857
        PEs    n.st   n.stw   n.sts    n.g    n.gw   n.gs
          1    5713    1433    5713  324157   40483  324157
          0    5713    1433    5713  324157   40483  324157
 
 
   Real Mesh
   ---------
   Global Dimensions   Local  Dimensions   Processor Grid
   .X.   .Y.   .Z.     .X.   .Y.   .Z.     .X.   .Y.   .Z.
    90    90    90      90    90    90       1     1     1
   Array leading dimensions ( nr1x, nr2x, nr3x )   =     90    90    90
   Local number of cell to store the grid ( nnrx ) =     729000
   Number of x-y planes for each processors: 
   nr3l =    90
 
   Smooth Real Mesh
   ----------------
   Global Dimensions   Local  Dimensions   Processor Grid
   .X.   .Y.   .Z.     .X.   .Y.   .Z.     .X.   .Y.   .Z.
    90    90    90      90    90    90       1     1     1
   Array leading dimensions ( nr1x, nr2x, nr3x )   =     90    90    90
   Local number of cell to store the grid ( nnrx ) =     729000
   Number of x-y planes for each processors: 
   nr3sl =    90
 
   Reciprocal Space Mesh
   ---------------------
                Large Mesh
   PE   Global(ngmt)     Local(ngm) MaxLocal(ngmx)
    1         162079         162079         162079
                Smooth Mesh
   PE   Global(ngst)     Local(ngs) MaxLocal(ngsx)
    1         162079         162079         162079
                Wave function Mesh
   PE   Global(ngwt)     Local(ngw) MaxLocal(ngwx)
    1          20242          20242          20242


   System geometry initialization
   ------------------------------
 
   Scaled positions from standard input
   O    0.318359E+00  0.318359E+00  0.318359E+00
   H    0.228032E+00  0.318359E+00  0.247999E+00
   H    0.408687E+00  0.318359E+00  0.247999E+00


   Pseudopotentials initialization
   -------------------------------


   Common initialization

   Specie:     1
   1  indv=  1   ang. mom=  0
 
                        dion 
   0.2253

   Specie:     2
 
                        dion 
 
   Short Legend and Physical Units in the Output
   ---------------------------------------------
   NFI    [int]          - step index
   EKINC  [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
   TEMPH  [K]            - Temperature of the fictitious cell dynamics
   TEMP   [K]            - Ionic temperature
   ETOT   [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
   ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
   ECONS  [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
   ECONT  [HARTREE A.U.] - Constant of motion for the CP lagrangian
 


   Wave Initialization: random initial wave-functions
   Occupation number from init
   nbnd =     4
    2.00 2.00 2.00 2.00

   formf: eself=  30.31961
   formf:     vps(g=0)=  -0.0008731     rhops(g=0)=  -0.0014648
   formf: sum_g vps(g)=  -1.7560905 sum_g rhops(g)=  -4.3108228
   formf:     vps(g=0)=  -0.0002027     rhops(g=0)=  -0.0002441
   formf: sum_g vps(g)=  -2.0909708 sum_g rhops(g)=  -0.7184705
   Delta V(G=0):   0.001534Ry,    0.041742eV
 PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES
 cg_sub: missed minimum, case 1, iteration          21
 cg_sub: missed minimum, case 1, iteration          22
 cg_sub: missed minimum, case 1, iteration          24
 cg_sub: missed minimum, case 3, iteration          25
 cg_sub: missed minimum, case 3, iteration          26
 
  nfi    ekinc  temph  tempp        etot      enthal       econs       econt    vnhh   xnhh0    vnhp   xnhp0
 
       nfi   tempp            E -T.S-mu.nbsp         +K_p #Iter
Step     1       0    -17.17481    -17.17481    -17.17481    27
 cg_sub: missed minimum, case 3, iteration           1
 cg_sub: missed minimum, case 3, iteration           2
 cg_sub: missed minimum, case 3, iteration           3
 cg_sub: missed minimum, case 3, iteration           4
 cg_sub: missed minimum, case 3, iteration           5
 
       nfi   tempp            E -T.S-mu.nbsp         +K_p #Iter
Step     2       0    -17.17481    -17.17481    -17.17481     6

   MAIN:          EKINC   (thr)          DETOT   (thr)       MAXFORCE   (thr)
   MAIN:   0.000000D+00  0.1D-07  0.157460D-09  0.1D-05  0.000000D+00  0.1D+11
   MAIN: convergence achieved for system relaxation

 * Physical Quantities at step:     3
 cg_sub: missed minimum, case 3, iteration           1
 cg_sub: missed minimum, case 3, iteration           3
 cg_sub: missed minimum, case 3, iteration           4
 cg_sub: missed minimum, case 3, iteration           5
 
       nfi   tempp            E -T.S-mu.nbsp         +K_p #Iter
Step     3       0    -17.17481    -17.17481    -17.17481     6

   MAIN:          EKINC   (thr)          DETOT   (thr)       MAXFORCE   (thr)
   MAIN:   0.000000D+00  0.1D-07  0.438543D-09  0.1D-05  0.000000D+00  0.1D+11
   MAIN: convergence achieved for system relaxation

   writing restart file: /home/giannozz/tmp//h2o_mol_50.save
   restart file written in    0.097 sec.



   Averaged Physical Quantities
                      accomulated      this run
   ekinc         :        0.00000       0.00000 (AU)
   ekin          :       12.57159      12.57159 (AU)
   epot          :      -31.70707     -31.70707 (AU)
   total energy  :      -17.17481     -17.17481 (AU)
   temperature   :        0.00000       0.00000 (K )
   enthalpy      :        0.00000       0.00000 (AU)
   econs         :      -17.17481     -17.17481 (AU)
   pressure      :        0.00000       0.00000 (Gpa)
   volume        :     4096.00000    4096.00000 (AU)


     initialize   :     0.38s CPU
     total_time   :   110.04s CPU (       3 calls,  36.681 s avg)
     formf        :     0.11s CPU
     rhoofr       :    22.24s CPU (     166 calls,   0.134 s avg)
     vofrho       :    82.58s CPU (     166 calls,   0.497 s avg)
     dforce       :     3.88s CPU (      78 calls,   0.050 s avg)
     calphi       :     0.03s CPU (      39 calls,   0.001 s avg)
     gram         :     0.13s CPU (     159 calls,   0.001 s avg)
     newd         :     0.00s CPU (      39 calls,   0.000 s avg)
     calbec       :     0.15s CPU (     446 calls,   0.000 s avg)
     prefor       :     0.00s CPU (      43 calls,   0.000 s avg)
     strucf       :     0.01s CPU
     nlfl         :     0.00s CPU (       3 calls,   0.000 s avg)
     nlfq         :     0.00s CPU (       3 calls,   0.001 s avg)
     nlsm1        :     0.15s CPU (     446 calls,   0.000 s avg)
     nlsm2        :     0.00s CPU (       3 calls,   0.001 s avg)
     fft          :    38.51s CPU (    1330 calls,   0.029 s avg)
     ffts         :     9.83s CPU (     332 calls,   0.030 s avg)
     fftw         :     8.62s CPU (     488 calls,   0.018 s avg)
     runcg_uspp   :   110.04s CPU (       3 calls,  36.679 s avg)
     calcmt       :     0.00s CPU (       3 calls,   0.000 s avg)
     pc2          :     0.18s CPU (     108 calls,   0.002 s avg)
     pcdaga2      :     0.08s CPU (      36 calls,   0.002 s avg)
     xminus1      :     0.01s CPU (      72 calls,   0.000 s avg)
     emass_p_tpa  :     0.00s CPU (       3 calls,   0.000 s avg)
 
 
 
     CP           :  1m50.61s CPU time,     1m55.41s wall time

 
   This run was terminated on:  11:22:23  17Mar2009            

=------------------------------------------------------------------------------=
   JOB DONE.
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