=------------------------------------------------------------------------------=

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

     Version: 4.0 - Mon Apr 28 15:32:33 CEST 2008                      
     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

=------------------------------------------------------------------------------=

   This run was started on:  16:21:53  28Apr2008               

   Serial Build
     Message from routine  system_checkin     :
      degauss is not used in CP 

   Job Title: MD Simulation


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

   Reading pseudopotential for specie #  1 from file :
   /home/giannozz/espresso/pseudo/Si.pbe-rrkj.UPF
   file type is 20: UPF


   Main Simulation Parameters (from input)
   ---------------------------------------
   Restart Mode       =      -1   from_scratch   
   Number of MD Steps =       5
   Print out every           10 MD Steps
   Reads from unit    =      50
   Writes to unit     =      50
   MD Simulation time step            =      10.00
   Electronic fictitious mass (emass) =    1000.00
   emass cut-off                      =       4.00

   Simulation Cell Parameters (from input)
   external pressure       =            0.00 [GPa]
   wmass (calculated)      =         7781.11 [AU]
   ibrav =    8
   alat  =    10.00000000
   a1    =    10.00000000    0.00000000    0.00000000
   a2    =     0.00000000   10.00000000    0.00000000
   a3    =     0.00000000    0.00000000   15.00000000
 
   b1    =     0.10000000    0.00000000    0.00000000
   b2    =     0.00000000    0.10000000    0.00000000
   b3    =     0.00000000    0.00000000    0.06666667
   omega =  1500.00000000

    ========================================
    |  CONJUGATE GRADIENT                  |
    ========================================
    | iterations   =           250         |
    | conv_thr     = 0.00000100000 a.u.    |
    | passop       =       0.30000 a.u.    |
    | niter_cg_restart =  20      |
    ========================================
      ensemble-DFT calculation     =    T
      grand-canonical calculation  =    F

    =====================================
    |      ensemble-DFT parameters      |
    =====================================
    | ninner       =         8          |
    | etemp        =   0.02500 a.u.     |
    | ismear       =         2          |
    | fermi energy =   0.00000 a.u.     |
    =====================================

   Energy Cut-offs
   ---------------
   Ecutwfc =   15.0 Ry,      Ecutrho =   60.0 Ry,      Ecuts =   60.0 Ry
   Gcutwfc =    6.2     ,    Gcutrho =   12.3          Gcuts =   12.3
   NOTA BENE: refg, mmx =   0.050000  1440
   Orthog. with Gram-Schmidt
   Electron dynamics with newton equations
   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 =     8
   Occupation numbers :
   1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00


   Exchange and correlations functionals
   -------------------------------------
   Using Local Density Approximation with
     Exchange functional: SLATER                                                      
     Correlation functional: PERDEW AND WANG                                             
   Using Generalized Gradient Corrections with
     Exchange functional: PERDEW BURKE ERNZERHOF                                      
     Correlation functional: PERDEW BURKE ERNZERHOF                                      
     Exchange-correlation      =  SLA  PW   PBE  PBE (1434)


   Ions Simulation Parameters
   --------------------------
   Ions are allowed to move
   Ions dynamics with newton equations
   the temperature is computed for     6 degrees of freedom
   ion dynamics with fricp =  0.0000 and greasp =  1.0000
   Ionic position (from input)
   sorted by specie, and converted to real a.u. coordinates
   Species   1 atoms =    2 mass =     51197.65 (a.u.),        28.09 (amu) rcmax =   0.80 (a.u.)
        0.000000     0.000000     0.000000
        0.000000     0.000000     5.500000
   Ionic position read from input file

   All atoms are allowed to move
   Ionic temperature is not controlled


   Cell Dynamics Parameters (from STDIN)
   -------------------------------------
   internal stress tensor calculated
   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    10.0000    0.0000    0.0000              1.0000    0.0000    0.0000
   2     0.0000   10.0000    0.0000              0.0000    1.0000    0.0000
   3     0.0000    0.0000   15.0000              0.0000    0.0000    0.6667
 
   Stick Mesh
   ----------
   nst =   241,  nstw =    61, nsts =   241
        PEs    n.st   n.stw   n.sts    n.g    n.gw   n.gs
          1     481     121     481   11725    1467   11725
          0     481     121     481   11725    1467   11725
 
 
   Real Mesh
   ---------
   Global Dimensions   Local  Dimensions   Processor Grid
   .X.   .Y.   .Z.     .X.   .Y.   .Z.     .X.   .Y.   .Z.
    25    25    40      25    25    40       1     1     1
   Array leading dimensions ( nr1x, nr2x, nr3x )   =     25    25    40
   Local number of cell to store the grid ( nnrx ) =      25000
   Number of x-y planes for each processors: 
   nr3l =    40
 
   Smooth Real Mesh
   ----------------
   Global Dimensions   Local  Dimensions   Processor Grid
   .X.   .Y.   .Z.     .X.   .Y.   .Z.     .X.   .Y.   .Z.
    25    25    40      25    25    40       1     1     1
   Array leading dimensions ( nr1x, nr2x, nr3x )   =     25    25    40
   Local number of cell to store the grid ( nnrx ) =      25000
   Number of x-y planes for each processors: 
   nr3sl =    40
 
   Small Box Real Mesh
   -------------------
   Global Dimensions   Local  Dimensions   Processor Grid
   .X.   .Y.   .Z.     .X.   .Y.   .Z.     .X.   .Y.   .Z.
    20    20    20      20    20    20       1     1     1
   Array leading dimensions ( nr1x, nr2x, nr3x )   =     20    20    20
   Local number of cell to store the grid ( nnrx ) =       8000
 
   unit vectors of box grid cell
   in real space:                         in reciprocal space:
       8.0000    0.0000    0.0000              1.0000    0.0000    0.0000
       0.0000    8.0000    0.0000              0.0000    1.0000    0.0000
       0.0000    0.0000    7.5000              0.0000    0.0000    1.0667
 
   Reciprocal Space Mesh
   ---------------------
                Large Mesh
   PE   Global(ngmt)     Local(ngm) MaxLocal(ngmx)
    1           5863           5863           5863
                Smooth Mesh
   PE   Global(ngst)     Local(ngs) MaxLocal(ngsx)
    1           5863           5863           5863
                Wave function Mesh
   PE   Global(ngwt)     Local(ngw) MaxLocal(ngwx)
    1            734            734            734

                Small box Mesh
   ngb =         1880 not distributed to processors


   System geometry initialization
   ------------------------------
 
   Scaled positions from standard input
   Si   0.000000E+00  0.000000E+00  0.000000E+00
   Si   0.000000E+00  0.000000E+00  0.366667E+00


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


   Common initialization

   Specie:     1
   1  indv=  1   ang. mom=  0
   2  indv=  2   ang. mom=  0
   3  indv=  3   ang. mom=  1
   4  indv=  3   ang. mom=  1
   5  indv=  3   ang. mom=  1
 
                        dion 
   0.3316   0.7421   0.0000
   0.7421   1.6623   0.0000
   0.0000   0.0000   0.1215
 
   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 =     8
    1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00

   formf: eself=  15.95769
   formf:     vps(g=0)=  -0.0030619     rhops(g=0)=  -0.0026667
   formf: sum_g vps(g)=   0.1655508 sum_g rhops(g)=  -0.7026660
   Delta V(G=0):   0.010723Ry,    0.291796eV
 PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES
 cg_sub: missed minimum, case 3, iteration           3
 
  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     -7.56896     -7.70161     -7.70161    57
Step     2       0     -7.56896     -7.70162     -7.70161     6
Step     3       0     -7.56896     -7.70162     -7.70161     6
Step     4       1     -7.56897     -7.70163     -7.70161     6

 * Physical Quantities at step:     5
 
Occupations  :
 1.999949 1.999451 1.627654 0.933501 0.933495 0.245845 0.245843 0.014262


                total energy =       -7.56899 Hartree a.u.
              kinetic energy =        2.49378 Hartree a.u.
        electrostatic energy =       -9.31510 Hartree a.u.
                         esr =        0.00000 Hartree a.u.
                       eself =       15.95769 Hartree a.u.
      pseudopotential energy =       -0.50588 Hartree a.u.
  n-l pseudopotential energy =        1.77984 Hartree a.u.
 exchange-correlation energy =       -2.02163 Hartree a.u.
           average potential =        0.00000 Hartree a.u.



   Eigenvalues (eV), kp =   1 , spin =  1

   -9.73   -8.12   -3.55   -2.45   -2.45   -1.20   -1.20    0.82
 
   Allocated memory (kb) =     19788
 
   CELL_PARAMETERS
   10.00000000    0.00000000    0.00000000
    0.00000000   10.00000000    0.00000000
    0.00000000    0.00000000   15.00000000

   System Density [g/cm^3] :     0.4196


   Center of mass square displacement (a.u.):   0.000000

   Total stress (GPa)
        0.27247551        -0.00021012         0.00031682
       -0.00021012         0.27231049        -0.00011295
        0.00031682        -0.00011294        -4.63131119
   ATOMIC_POSITIONS
   Si   0.142692E-06  0.371963E-06  0.507901E-03
   Si  -0.142692E-06 -0.371963E-06  0.549949E+01
 
   ATOMIC_VELOCITIES
   Si   0.923356E-09  0.915024E-08  0.228535E-04
   Si  -0.923356E-09 -0.915024E-08 -0.228535E-04
 
   Forces acting on atoms (au):
   Si  -0.135878E-04 -0.104167E-04  0.259769E-01
   Si   0.135878E-04  0.104167E-04 -0.259769E-01
 


   Partial temperatures (for each ionic specie) 
   Species  Temp (K)   Mean Square Displacement (a.u.)
        1       2.81     0.0000
Step     5       2     -7.56899     -7.70164     -7.70162     6

   writing restart file: /Si_dimer_50.save
   restart file written in    0.037 sec.



   Averaged Physical Quantities
                      accomulated      this run
   ekinc         :        0.00000       0.00000 (AU)
   ekin          :        2.49365       2.49365 (AU)
   epot          :      -11.84246     -11.84246 (AU)
   total energy  :       -7.56897      -7.56897 (AU)
   temperature   :        1.14681       1.14681 (K )
   enthalpy      :        0.00000       0.00000 (AU)
   econs         :       -7.70161      -7.70161 (AU)
   pressure      :       -1.36311      -1.36311 (Gpa)
   volume        :     1500.00000    1500.00000 (AU)


     initialize   :     0.41s CPU
     total_time   :    72.39s CPU (       5 calls,  14.477 s avg)
     formf        :     0.03s CPU
     rhoofr       :    12.98s CPU (    2115 calls,   0.006 s avg)
     vofrho       :    55.02s CPU (    2115 calls,   0.026 s avg)
     dforce       :     3.45s CPU (    2916 calls,   0.001 s avg)
     calphi       :     0.01s CPU (      81 calls,   0.000 s avg)
     gram         :     0.02s CPU (     161 calls,   0.000 s avg)
     newd         :     0.01s CPU (     729 calls,   0.000 s avg)
     calbec       :     0.07s CPU (     560 calls,   0.000 s avg)
     prefor       :     0.00s CPU (      92 calls,   0.000 s avg)
     strucf       :     0.00s CPU (       6 calls,   0.000 s avg)
     nlfl         :     0.00s CPU (       5 calls,   0.000 s avg)
     nlfq         :     0.00s CPU (       5 calls,   0.000 s avg)
     nlsm1        :     0.07s CPU (     560 calls,   0.000 s avg)
     nlsm2        :     0.00s CPU (      10 calls,   0.000 s avg)
     fft          :    15.34s CPU (   16920 calls,   0.001 s avg)
     ffts         :     3.78s CPU (    4230 calls,   0.001 s avg)
     fftw         :     7.14s CPU (   14292 calls,   0.000 s avg)
     runcg_uspp   :    72.38s CPU (       5 calls,  14.477 s avg)
     inner_loop   :    66.42s CPU (      81 calls,   0.820 s avg)
     rotate       :     0.23s CPU (    2115 calls,   0.000 s avg)
     calcmt       :     0.00s CPU (     157 calls,   0.000 s avg)
     pc2          :     0.04s CPU (     228 calls,   0.000 s avg)
     pcdaga2      :     0.02s CPU (      76 calls,   0.000 s avg)
     xminus1      :     0.00s CPU (     152 calls,   0.000 s avg)
     emass_p_tpa  :     0.00s CPU (       5 calls,   0.000 s avg)
 
 
 
     CP           :  1m12.84s CPU time,     1m18.47s wall time

 
   This run was terminated on:  16:23:12  28Apr2008            

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