
     Program PWSCF v.7.0 starts on 25Jan2022 at 14:37:26 

     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);
         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
          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     4 processors

     MPI processes distributed on     1 nodes
     164 MiB available memory on the printing compute node when the environment starts
 
     Waiting for input...
     Reading input from standard input

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  4

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want

     Message from routine setup:
     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
 
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         975     975    244                44983    44983    5620
     Max         977     977    245                44984    44984    5623
     Sum        3905    3905    979               179933   179933   22489
 
     Using Slab Decomposition
 


     bravais-lattice index     =            0
     lattice parameter (alat)  =      17.9792  a.u.
     unit-cell volume          =    4410.1647 (a.u.)^3
     number of atoms/cell      =            3
     number of atomic types    =            2
     number of electrons       =         8.00 (up:   4.00, down:   4.00)
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      45.0000  Ry
     charge density cutoff     =     180.0000  Ry
     scf convergence threshold =      5.0E-13
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)
     Assuming isolated system, Martyna-Tuckerman method


     celldm(1)=  17.979232  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   0.840848   0.000000 )  
               a(3) = (   0.000000   0.000000   0.902451 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.189275  0.000000 )  
               b(3) = (  0.000000  0.000000  1.108093 )  


     PseudoPot. # 1 for H  read from file:
     /home/nicola/Scrivania/CODES/git/koopmans/quantum_espresso/qe_koopmans/pseudo/H_ONCV_PBE-1.0.upf
     MD5 check sum: 10f92816c437af099bca1a183851adc8
     Pseudo is Norm-conserving, Zval =  1.0
     Generated using ONCVPSP code by D. R. Hamann
     Using radial grid of  602 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   0

     PseudoPot. # 2 for O  read from file:
     /home/nicola/Scrivania/CODES/git/koopmans/quantum_espresso/qe_koopmans/pseudo/O_ONCV_PBE-1.0.upf
     MD5 check sum: 80a85145cbbb6f60b39549a50e3ff56c
     Pseudo is Norm-conserving, Zval =  6.0
     Generated using ONCVPSP code by D. R. Hamann
     Using radial grid of  602 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1

     atomic species   valence    mass     pseudopotential
        H              1.00     1.00000     H ( 1.00)
        O              6.00     1.00000     O ( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        H            0.000
        O            0.000

      2 Sym. Ops. (no inversion) found ( 1 have fractional translation)


                                    s                        frac. trans.

      isym =  1     identity                                     

 cryst.   s( 1) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  2     inv. 180 deg rotation - cart. axis [0,1,0]   

 cryst.   s( 2) = (     1          0          0      )    f =(  0.0000000 )
                  (     0         -1          0      )       (  0.5000000 )
                  (     0          0          1      )       (  0.0000000 )

 cart.    s( 2) = (  1.0000000  0.0000000  0.0000000 )    f =(  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )       (  0.4204242 )
                  (  0.0000000  0.0000000  1.0000000 )       (  0.0000000 )


   Cartesian axes

     site n.     atom                  positions (alat units)
         1           O   tau(   1) = (   0.7102121   0.6306363   0.6203692  )
         2           H   tau(   2) = (   0.7897879   0.6306363   0.6819719  )
         3           H   tau(   3) = (   0.6306363   0.6306363   0.6819719  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           O   tau(   1) = (  0.7102121  0.7500000  0.6874270  )
         2           H   tau(   2) = (  0.7897879  0.7500000  0.7556885  )
         3           H   tau(   3) = (  0.6306363  0.7500000  0.7556885  )

     number of k points=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   1.0000000

                       cryst. coord.
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   1.0000000

     Dense  grid:   179933 G-vectors     FFT dimensions: (  80,  72,  72)

     Dynamical RAM for                 wfc:       0.69 MB

     Dynamical RAM for     wfc (w. buffer):       2.06 MB

     Dynamical RAM for           str. fact:       1.37 MB

     Dynamical RAM for           local pot:       0.00 MB

     Dynamical RAM for          nlocal pot:       1.03 MB

     Dynamical RAM for                qrad:       0.62 MB

     Dynamical RAM for          rho,v,vnew:       8.86 MB

     Dynamical RAM for               rhoin:       2.95 MB

     Dynamical RAM for            rho*nmix:      21.96 MB

     Dynamical RAM for           G-vectors:       2.92 MB

     Dynamical RAM for          h,s,v(r/c):       0.01 MB

     Dynamical RAM for          <psi|beta>:       0.00 MB

     Dynamical RAM for                 psi:       1.37 MB

     Dynamical RAM for                hpsi:       1.37 MB

     Dynamical RAM for      wfcinit/wfcrot:       1.37 MB

     Estimated static dynamical RAM per process >      26.62 MB

     Estimated max dynamical RAM per process >      51.34 MB

     Estimated total dynamical RAM >     205.36 MB
     Generating pointlists ...
     new r_m :   0.0415 (alat units)  0.7463 (a.u.) for type    1
     new r_m :   0.0415 (alat units)  0.7463 (a.u.) for type    2

     Initial potential from superposition of free atoms

     starting charge       7.9948, renormalised to       8.0000

     negative rho (up, down):  3.882E-03 3.882E-03
     Starting wfcs are random

     total cpu time spent up to now is        1.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap

---- Real-time Memory Report at c_bands before calling an iterative solver
            72 MiB given to the printing process from OS
             0 MiB allocation reported by mallinfo(arena+hblkhd)
           235 MiB available memory on the node where the printing process lives
------------------
     ethr =  1.00E-02,  avg # of iterations = 13.5

     negative rho (up, down):  7.419E-04 9.060E-04

     total cpu time spent up to now is        2.7 secs

     total energy              =     -34.10257755 Ry
     estimated scf accuracy    <       0.24863044 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.09 Bohr mag/cell

     iteration #  2     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap

---- Real-time Memory Report at c_bands before calling an iterative solver
            96 MiB given to the printing process from OS
             0 MiB allocation reported by mallinfo(arena+hblkhd)
           164 MiB available memory on the node where the printing process lives
------------------
     ethr =  3.11E-03,  avg # of iterations =  2.0

     negative rho (up, down):  2.405E-04 3.051E-04

     total cpu time spent up to now is        3.2 secs

     total energy              =     -34.15776368 Ry
     estimated scf accuracy    <       0.03924515 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.02 Bohr mag/cell

     iteration #  3     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap

---- Real-time Memory Report at c_bands before calling an iterative solver
            99 MiB given to the printing process from OS
             0 MiB allocation reported by mallinfo(arena+hblkhd)
           153 MiB available memory on the node where the printing process lives
------------------
     ethr =  4.91E-04,  avg # of iterations = 10.0

     negative rho (up, down):  8.080E-06 1.170E-05

     total cpu time spent up to now is        4.0 secs

     total energy              =     -34.16647676 Ry
     estimated scf accuracy    <       0.00183134 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration #  4     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap

---- Real-time Memory Report at c_bands before calling an iterative solver
           101 MiB given to the printing process from OS
             0 MiB allocation reported by mallinfo(arena+hblkhd)
           147 MiB available memory on the node where the printing process lives
------------------
     ethr =  2.29E-05,  avg # of iterations = 15.0

     negative rho (up, down):  3.235E-07 4.698E-07

     total cpu time spent up to now is        5.0 secs

     total energy              =     -34.16685329 Ry
     estimated scf accuracy    <       0.00001671 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration #  5     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap

---- Real-time Memory Report at c_bands before calling an iterative solver
           104 MiB given to the printing process from OS
             0 MiB allocation reported by mallinfo(arena+hblkhd)
           141 MiB available memory on the node where the printing process lives
------------------
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  2.09E-07,  avg # of iterations = 20.0

     total cpu time spent up to now is        6.2 secs

     total energy              =     -34.16686640 Ry
     estimated scf accuracy    <       0.00000390 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration #  6     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap

---- Real-time Memory Report at c_bands before calling an iterative solver
           107 MiB given to the printing process from OS
             0 MiB allocation reported by mallinfo(arena+hblkhd)
           149 MiB available memory on the node where the printing process lives
------------------
     ethr =  4.87E-08,  avg # of iterations =  2.5

     total cpu time spent up to now is        6.9 secs

     total energy              =     -34.16686773 Ry
     estimated scf accuracy    <       0.00000017 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration #  7     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap

---- Real-time Memory Report at c_bands before calling an iterative solver
           110 MiB given to the printing process from OS
             0 MiB allocation reported by mallinfo(arena+hblkhd)
           149 MiB available memory on the node where the printing process lives
------------------
     ethr =  2.08E-09,  avg # of iterations =  2.5

     total cpu time spent up to now is        7.5 secs

     total energy              =     -34.16686784 Ry
     estimated scf accuracy    <       0.00000005 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration #  8     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap

---- Real-time Memory Report at c_bands before calling an iterative solver
           113 MiB given to the printing process from OS
             0 MiB allocation reported by mallinfo(arena+hblkhd)
           159 MiB available memory on the node where the printing process lives
------------------
     ethr =  5.65E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        8.1 secs

     total energy              =     -34.16686786 Ry
     estimated scf accuracy    <          2.6E-09 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration #  9     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap

---- Real-time Memory Report at c_bands before calling an iterative solver
           115 MiB given to the printing process from OS
             0 MiB allocation reported by mallinfo(arena+hblkhd)
           148 MiB available memory on the node where the printing process lives
------------------
     ethr =  3.28E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        8.8 secs

     total energy              =     -34.16686786 Ry
     estimated scf accuracy    <          9.8E-10 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 10     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap

---- Real-time Memory Report at c_bands before calling an iterative solver
           118 MiB given to the printing process from OS
             0 MiB allocation reported by mallinfo(arena+hblkhd)
           178 MiB available memory on the node where the printing process lives
------------------
     ethr =  1.23E-11,  avg # of iterations =  2.5

     total cpu time spent up to now is        9.4 secs

     total energy              =     -34.16686786 Ry
     estimated scf accuracy    <          3.6E-11 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 11     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap

---- Real-time Memory Report at c_bands before calling an iterative solver
           118 MiB given to the printing process from OS
             0 MiB allocation reported by mallinfo(arena+hblkhd)
           177 MiB available memory on the node where the printing process lives
------------------
     ethr =  4.52E-13,  avg # of iterations =  3.5

     total cpu time spent up to now is       10.0 secs

     total energy              =     -34.16686786 Ry
     estimated scf accuracy    <          2.3E-12 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 12     ecut=    45.00 Ry     beta= 0.70
     Davidson diagonalization with overlap

---- Real-time Memory Report at c_bands before calling an iterative solver
           118 MiB given to the printing process from OS
             0 MiB allocation reported by mallinfo(arena+hblkhd)
           177 MiB available memory on the node where the printing process lives
------------------
     ethr =  1.00E-13,  avg # of iterations =  3.0
 
     Magnetic moment per site  (integrated on atomic sphere of radius R)
     atom   1 (R=0.042)  charge=  1.8068  magn= -0.0000
     atom   2 (R=0.042)  charge=  0.4040  magn=  0.0000
     atom   3 (R=0.042)  charge=  0.3993  magn=  0.0000

     total cpu time spent up to now is       10.6 secs

     End of self-consistent calculation

 ------ SPIN UP ------------


          k = 0.0000 0.0000 0.0000 ( 22489 PWs)   bands (ev):

   -25.6700 -13.2882  -9.3857  -7.2493  -1.1031   0.7109   0.7933   1.4578

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

 ------ SPIN DOWN ----------


          k = 0.0000 0.0000 0.0000 ( 22489 PWs)   bands (ev):

   -25.6700 -13.2882  -9.3857  -7.2493  -1.1031   0.7109   0.7933   1.4559

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

     highest occupied, lowest unoccupied level (ev):    -7.2493   -1.1031

!    total energy              =     -34.16686786 Ry
     estimated scf accuracy    <          1.6E-13 Ry

     The total energy is the sum of the following terms:
     one-electron contribution =     -82.16670649 Ry
     hartree contribution      =      42.45184118 Ry
     xc contribution           =      -8.41559737 Ry
     ewald contribution        =      13.96359482 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     convergence has been achieved in  12 iterations

     Writing all to output data dir /home/nicola/Scrivania/CODES/git/koopmans/quantum_espresso/qe_koopmans/tempdir/h2o.save/
 
     init_run     :      0.92s CPU      1.19s WALL (       1 calls)
     electrons    :      8.83s CPU      9.42s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.09s CPU      0.10s WALL (       1 calls)
     wfcinit:wfcr :      0.09s CPU      0.09s WALL (       2 calls)
     potinit      :      0.46s CPU      0.69s WALL (       1 calls)
     hinit0       :      0.25s CPU      0.27s WALL (       1 calls)

     Called by electrons:
     c_bands      :      4.94s CPU      5.19s WALL (      12 calls)
     sum_band     :      1.17s CPU      1.24s WALL (      12 calls)
     v_of_rho     :      2.14s CPU      2.41s WALL (      13 calls)
     v_h          :      0.11s CPU      0.11s WALL (      13 calls)
     v_xc         :      2.03s CPU      2.29s WALL (      13 calls)
     mix_rho      :      0.62s CPU      0.79s WALL (      12 calls)

     Called by c_bands:
     init_us_2    :      0.05s CPU      0.06s WALL (      50 calls)
     init_us_2:cp :      0.05s CPU      0.06s WALL (      50 calls)
     cegterg      :      4.84s CPU      5.08s WALL (      24 calls)

     Called by sum_band:
     sum_band:wei :      0.00s CPU      0.00s WALL (      12 calls)
     sum_band:loo :      0.65s CPU      0.68s WALL (      12 calls)
     sum_band:buf :      0.01s CPU      0.01s WALL (      24 calls)
     sum_band:ini :      0.03s CPU      0.03s WALL (      24 calls)

     Called by *egterg:
     cdiaghg      :      0.03s CPU      0.03s WALL (     183 calls)
     cegterg:over :      0.14s CPU      0.15s WALL (     159 calls)
     cegterg:upda :      0.09s CPU      0.10s WALL (     159 calls)
     cegterg:last :      0.14s CPU      0.14s WALL (      85 calls)
     h_psi        :      4.42s CPU      4.64s WALL (     185 calls)
     g_psi        :      0.02s CPU      0.02s WALL (     159 calls)

     Called by h_psi:
     h_psi:calbec :      0.10s CPU      0.11s WALL (     185 calls)
     vloc_psi     :      4.22s CPU      4.42s WALL (     185 calls)
     add_vuspsi   :      0.07s CPU      0.07s WALL (     185 calls)

     General routines
     calbec       :      0.10s CPU      0.11s WALL (     185 calls)
     fft          :      1.36s CPU      1.56s WALL (     245 calls)
     ffts         :      0.14s CPU      0.17s WALL (      24 calls)
     fftw         :      3.91s CPU      4.10s WALL (    1772 calls)
 
     Parallel routines
 
     PWSCF        :      9.81s CPU     10.71s WALL

 
   This run was terminated on:  14:37:36  25Jan2022            

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