 RUNNING , /home/giannozz/q-e-pseudolib/test-suite/..//bin/cp.x -input o2-us-para-pbe-3.in

     Program CP v.6.5 starts on 24Apr2020 at 20:25:13 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     1 processors

     MPI processes distributed on     1 nodes
     Fft bands division:     nmany     =       1
     Reading input from o2-us-para-pbe-3.in

   Job Title: O2 Crystal


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

   Reading pseudopotential for specie #  1 from file :
   /home/giannozz/q-e-pseudolib/test-suite/..//pseudo/O.pbe-rrkjus.UPF
   file type is UPF v.2
               file O.pbe-rrkjus.UPF: wavefunction(s)  2S renormalized


   Main Simulation Parameters (from input)
   ---------------------------------------
   Restart Mode       =       1   restart        
   Number of MD Steps =      10
   Print out every           10 MD Steps
   Reads from unit    =      53
   Writes to unit     =      53
   MD Simulation time step            =      12.00
   Electronic fictitious mass (emass) =     900.00
   emass cut-off                      =       2.80

   Simulation Cell Parameters (from input)
   external pressure       =            0.00 [KBar]
   wmass (calculated)      =         4432.73 [AU]
   ibrav =   14
   alat  =    12.00000000
   a1    =    12.00000000    0.00000000    0.00000000
   a2    =     0.00000000   12.00000000    0.00000000
   a3    =     0.00000000    0.00000000   12.00000000
 
   b1    =     0.08333333    0.00000000    0.00000000
   b2    =     0.00000000    0.08333333    0.00000000
   b3    =     0.00000000    0.00000000    0.08333333
   omega =    1728.00000000

   Energy Cut-offs
   ---------------
   Ecutwfc =   30.0 Ry,      Ecutrho =  240.0 Ry,      Ecuts =  120.0 Ry
   Gcutwfc =   10.5     ,    Gcutrho =   29.6          Gcuts =   20.9
   NOTA BENE: refg, mmx =   0.050000  5760
   Eigenvalues calculated without the kinetic term contribution
   Orthog. with lagrange multipliers : eps =   0.10E-08,  max =  30
   Electron dynamics with newton equations
   Electron dynamics : the temperature is not controlled

   Electronic states
   -----------------
   Local Spin Density calculation
   Number of Electrons=    12
   Spins up   =     7, occupations: 
   1.00 1.00 1.00 1.00 1.00 1.00 1.00
   Spins down =     5, occupations: 
   1.00 1.00 1.00 1.00 1.00


   Exchange and correlations functionals
   -------------------------------------
     Exchange-correlation= SLA PW PBE PBE
                           (   1   4   3   4   0   0   0)


   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 =     29166.22 (a.u.),        16.00 (amu) rcmax =   1.00 (a.u.)
        3.260309     2.287244     5.163090
        3.260309     2.287244     7.479148
   Ionic position will be re-read from restart 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
   Cell parameters will be re-read from restart file
   Constant VOLUME Molecular dynamics
   cell parameters are not allowed to move

   Verbosity: iverbosity =  1



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

   unit vectors of full simulation cell
   in real space:                         in reciprocal space (units 2pi/alat):
   1    12.0000    0.0000    0.0000              1.0000    0.0000    0.0000
   2     0.0000   12.0000    0.0000              0.0000    1.0000    0.0000
   3     0.0000    0.0000   12.0000              0.0000    0.0000    1.0000
 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2749    1369    349               108671    38401    4801
 
 
   Real Mesh
   ---------
   Global Dimensions   Local  Dimensions   Processor Grid
   .X.   .Y.   .Z.     .X.   .Y.   .Z.     .X.   .Y.   .Z.
    60    60    60      60    60    60       1     1     1
   Array leading dimensions ( nr1x, nr2x, nr3x )   =     60    60    60
   Local number of cell to store the grid ( nrxx ) =     216000
   Number of x-y planes for each processors: 
  |  60,  60  |
 
   Smooth Real Mesh
   ----------------
   Global Dimensions   Local  Dimensions   Processor Grid
   .X.   .Y.   .Z.     .X.   .Y.   .Z.     .X.   .Y.   .Z.
    45    45    45      45    45    45       1     1     1
   Array leading dimensions ( nr1x, nr2x, nr3x )   =     45    45    45
   Local number of cell to store the grid ( nrxx ) =      91125
   Number of x-y planes for each processors: 
  |  45,  45  |
 
   Small Box Real Mesh
   -------------------
   Global Dimensions   Local  Dimensions   Processor Grid
   .X.   .Y.   .Z.     .X.   .Y.   .Z.     .X.   .Y.   .Z.
    24    24    24      24    24    24       1     1     1
   Array leading dimensions ( nr1x, nr2x, nr3x )   =     24    24    24
   Local number of cell to store the grid ( nrxx ) =      13824
 
   unit vectors of box grid cell
   in real space:                         in reciprocal space:
       4.8000    0.0000    0.0000              1.0000    0.0000    0.0000
       0.0000    4.8000    0.0000              0.0000    1.0000    0.0000
       0.0000    0.0000    4.8000              0.0000    0.0000    1.0000
 
   Reciprocal Space Mesh
   ---------------------
   Large Mesh
     Global(ngm_g)    MinLocal       MaxLocal      Average
          54336          54336          54336       54336.00
   Smooth Mesh
     Global(ngms_g)   MinLocal       MaxLocal      Average
          19201          19201          19201       19201.00
   Wave function Mesh
     Global(ngw_g)    MinLocal       MaxLocal      Average
           2401           2401           2401        2401.00

   Small box Mesh
   ngb =         3490 not distributed to processors


   System geometry initialization
   ------------------------------
   cell parameters read from restart file
   ibrav =   14       cell parameters 


   cell at current step : h(t)
      12.00000       0.00000       0.00000
       0.00000      12.00000       0.00000
       0.00000       0.00000      12.00000

   cell at previous step : h(t-dt)
      12.00000       0.00000       0.00000
       0.00000      12.00000       0.00000
       0.00000       0.00000      12.00000
 
 
   unit vectors of box grid cell
   in real space:                         in reciprocal space:
       4.8000    0.0000    0.0000              1.0000    0.0000    0.0000
       0.0000    4.8000    0.0000              0.0000    1.0000    0.0000
       0.0000    0.0000    4.8000              0.0000    0.0000    1.0000

   Matrix Multiplication Performances
   ortho mmul, time for parallel driver      =   0.00000 with    1 procs

   Constraints matrixes will be distributed block like on
   ortho sub-group =    1*   1 procs



   Pseudopotentials initialization
   -------------------------------
is, nh(is), ngb, kkbeta, lmaxq =     1    8 3490  865    3
 
                        qqq 
  -0.1022   0.5410   0.0000   0.0000
   0.5410  -2.5883   0.0000   0.0000
   0.0000   0.0000   0.2297   0.2861
   0.0000   0.0000   0.2861   0.3565
 


   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
   6  indv=  4   ang. mom=  1
   7  indv=  4   ang. mom=  1
   8  indv=  4   ang. mom=  1
 
                        dion 
   0.4798  -1.3236   0.0000   0.0000
  -1.3236   2.2757   0.0000   0.0000
   0.0000   0.0000   0.6278   0.8512
   0.0000   0.0000   0.8512   1.1500

   Cell parameters from input file are used in electron mass preconditioning
   init_tpiba2=    0.27415568
 
   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
 

   formf: eself=    28.72384
   formf:     vps(g=0)=  -0.0087653     rhops(g=0)=  -0.0034722
   formf:     vps(g=0)=  -0.0084059     rhops(g=0)=  -0.0032422
   formf:     vps(g=0)=  -0.0084059     rhops(g=0)=  -0.0032422
   formf:     vps(g=0)=  -0.0084059     rhops(g=0)=  -0.0032422
   formf:     vps(g=0)=  -0.0080624     rhops(g=0)=  -0.0030274
   formf: sum_g vps(g)=  -2.4887968 sum_g rhops(g)=  -0.5404975
   Delta V(G=0):   0.021817Ry,    0.593660eV
 
  nfi     ekinc              temph  tempp     etot                 enthal               econs                econt              vnhh    xnhh0   vnhp    xnhp0
    151    0.000000037956384    0.0    0.01     -31.755086575153     -31.755086575153     -31.755086489661     -31.755086451705   0.0000   0.0000   0.0000   0.0000
    152    0.000000050237248    0.0    0.01     -31.755086615717     -31.755086615717     -31.755086502396     -31.755086452159   0.0000   0.0000   0.0000   0.0000
    153    0.000000063662909    0.0    0.02     -31.755086657053     -31.755086657053     -31.755086513339     -31.755086449676   0.0000   0.0000   0.0000   0.0000
    154    0.000000077951023    0.0    0.02     -31.755086703909     -31.755086703909     -31.755086527819     -31.755086449868   0.0000   0.0000   0.0000   0.0000
    155    0.000000092803079    0.0    0.02     -31.755086752668     -31.755086752668     -31.755086542875     -31.755086450072   0.0000   0.0000   0.0000   0.0000
    156    0.000000107912743    0.0    0.03     -31.755086802318     -31.755086802318     -31.755086558182     -31.755086450270   0.0000   0.0000   0.0000   0.0000
    157    0.000000122973486    0.0    0.03     -31.755086851867     -31.755086851867     -31.755086573455     -31.755086450481   0.0000   0.0000   0.0000   0.0000
    158    0.000000137684309    0.0    0.03     -31.755086900294     -31.755086900294     -31.755086588378     -31.755086450693   0.0000   0.0000   0.0000   0.0000
    159    0.000000151753855    0.0    0.04     -31.755086946613     -31.755086946613     -31.755086602659     -31.755086450905   0.0000   0.0000   0.0000   0.0000

 * Physical Quantities at step:   160
     Pressure of Nuclei (GPa)             0.00000    160
     Pressure Total (GPa)            -0.22441    160

 Spin contamination: s(s+1)= 2.01 (Slater)  2.03 (Becke)  2.00 (expected)


                total energy =      -31.75508698569 Hartree a.u.
              kinetic energy =       13.24607 Hartree a.u.
        electrostatic energy =      -28.34902 Hartree a.u.
                         esr =        0.29870 Hartree a.u.
                       eself =       28.72384 Hartree a.u.
      pseudopotential energy =      -16.77589 Hartree a.u.
  n-l pseudopotential energy =        6.92578 Hartree a.u.
 exchange-correlation energy =       -6.80203 Hartree a.u.
           average potential =        0.00000 Hartree a.u.



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

  -32.46  -20.58  -13.29  -13.22  -13.22   -6.98   -6.98

   Eigenvalues (eV), kp =   1 , spin =  2

  -31.17  -18.71  -12.41  -11.25  -11.25
 
 
   CELL_PARAMETERS
   12.00000000    0.00000000    0.00000000
    0.00000000   12.00000000    0.00000000
    0.00000000    0.00000000   12.00000000

   System Density [g/cm^3] :              0.2075203704


   System Volume [A.U.^3] :           1728.0000000000


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

   Total stress (GPa)
       -0.22259174         0.00012974         0.00002605
        0.00012974        -0.22109738         0.00001445
        0.00002605         0.00001445        -0.22953314
   ATOMIC_POSITIONS
   O       0.32602631879585E+01     0.22871390591718E+01     0.51522157689949E+01
   O       0.32603548120423E+01     0.22873489408290E+01     0.74900222310047E+01
 
   ATOMIC_VELOCITIES
   O       0.15823034937856E-07     0.84433045971499E-08    -0.35802274630514E-05
   O      -0.15823034937856E-07    -0.84433046387833E-08     0.35802274629959E-05
 
   Forces acting on atoms (au):
   O       0.38416708968462E-03     0.18416195196825E-03    -0.26223289883884E-03
   O       0.37887631988833E-03     0.18140770557517E-03     0.40452446608744E-03
 


   Partial temperatures (for each ionic specie) 
   Species  Temp (K)   Mean Square Displacement (a.u.)
        1   3.94E-02     1.1826E-04
    160    0.000000164902848    0.0    0.04     -31.755086985692     -31.755086985692     -31.755086611829     -31.755086446926   0.0000   0.0000   0.0000   0.0000

   writing restart file (with schema): ./o2_53.save/
     restart      :      0.02s CPU      0.02s WALL (       1 calls)


   Averaged Physical Quantities
                      accumulated      this run
   ekinc         :        0.38016       0.00000 (AU)
   ekin          :       13.22037      13.24641 (AU)
   epot          :      -50.60656     -51.92743 (AU)
   total energy  :      -30.64597     -31.75509 (AU)
   temperature   :        0.21989       0.02401 (K )
   enthalpy      :      -30.64597     -31.75509 (AU)
   econs         :      -30.64597     -31.75509 (AU)
   pressure      :        2.74120      -0.22118 (Gpa)
   volume        :     1728.00000    1728.00000 (AU)



     Called by MAIN_LOOP:
     initialize   :      1.29s CPU      1.34s WALL (       1 calls)
     main_loop    :      2.80s CPU      3.06s WALL (      10 calls)
     cpr_total    :      2.81s CPU      3.08s WALL (       1 calls)

     Called by INIT_RUN:
     init_readfil :      0.01s CPU      0.01s WALL (       1 calls)

     Called by CPR:
     cpr_md       :      2.81s CPU      3.08s WALL (      10 calls)
     move_electro :      2.76s CPU      3.00s WALL (      10 calls)

     Called by move_electrons:
     rhoofr       :      0.58s CPU      0.61s WALL (      10 calls)
     vofrho       :      1.79s CPU      1.99s WALL (      10 calls)
     dforce       :      0.10s CPU      0.10s WALL (      60 calls)
     calphi       :      0.00s CPU      0.00s WALL (      10 calls)
     newd         :      0.27s CPU      0.27s WALL (      10 calls)
     nlfl         :      0.00s CPU      0.00s WALL (      10 calls)

     Called by ortho:
     ortho_iter   :      0.00s CPU      0.00s WALL (      20 calls)
     rsg          :      0.00s CPU      0.00s WALL (      20 calls)
     rhoset       :      0.00s CPU      0.00s WALL (      20 calls)
     sigset       :      0.00s CPU      0.00s WALL (      20 calls)
     tauset       :      0.00s CPU      0.00s WALL (      20 calls)
     ortho        :      0.01s CPU      0.01s WALL (      10 calls)
     updatc       :      0.00s CPU      0.00s WALL (      10 calls)

     Small boxes:
     rhov         :      0.04s CPU      0.04s WALL (      10 calls)
     fftb         :      0.16s CPU      0.16s WALL (     991 calls)

     Low-level routines:
     prefor       :      0.00s CPU      0.00s WALL (      21 calls)
     nlfq         :      0.01s CPU      0.01s WALL (      10 calls)
     nlsm1        :      0.00s CPU      0.00s WALL (      11 calls)
     nlsm2        :      0.01s CPU      0.01s WALL (      10 calls)
     fft          :      0.38s CPU      0.39s WALL (     231 calls)
     ffts         :      0.01s CPU      0.01s WALL (      20 calls)
     fftw         :      0.13s CPU      0.13s WALL (     180 calls)
     betagx       :      0.69s CPU      0.69s WALL (       1 calls)
     qradx        :      0.48s CPU      0.48s WALL (       1 calls)
     nlinit       :      1.25s CPU      1.27s WALL (       1 calls)
     init_dim     :      0.01s CPU      0.01s WALL (       1 calls)
     newnlinit    :      0.00s CPU      0.03s WALL (       1 calls)
     from_restart :      0.00s CPU      0.01s WALL (       1 calls)
     strucf       :      0.00s CPU      0.00s WALL (      11 calls)
     calbec       :      0.00s CPU      0.00s WALL (      11 calls)
 
 
     CP           :      4.21s CPU      4.55s WALL

 
   This run was terminated on:  20:25:18  24Apr2020            

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