
     Program PWSCF v.7.0 starts on 14Mar2022 at 23:49:38 

     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 & OpenMP), running on       4 processor cores
     Number of MPI processes:                 4
     Threads/MPI process:                     1

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       4
     679 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
     Message from routine iosys_1drism:
     default density from MOL file(H2O.spc.MOL) is used

     gamma-point specific algorithms are used
     Message from routine setup:
     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used


     Molecule # 1 for H2O read from file:
     /tmp/git-worktrees/qe-7.0-rism/pseudo/H2O.spc.MOL
     Density:
         0.33427032E+02 cell^-1
         0.49533751E-02 bohr^-3
         0.55506881E+02 mol/L
         0.99997200E+00 g/cm^3
     Number of atoms:   3
     Atoms:
       #  atom      X (angs)      Y (angs)      Z (angs)      Q (e)         E (kcal/mol)  S (angs)
       1  O/h2o     0.00000000    0.00000000    0.00000000   -0.82000000    0.15540000    3.16600000
       2  H/h2o     0.81649000    0.57736000    0.00000000    0.41000000    0.04600000    1.00000000
       3  H/h2o    -0.81649000    0.57736000    0.00000000    0.41000000    0.04600000    1.00000000


     Molecule # 2 for Na+ read from file:
     /tmp/git-worktrees/qe-7.0-rism/pseudo/Na+.aq.MOL
     Density:
         0.30110710E+00 cell^-1
         0.44619469E-04 bohr^-3
         0.50000000E+00 mol/L
         0.11494885E-01 g/cm^3
     Number of atoms:   1
     Atoms:
       #  atom      X (angs)      Y (angs)      Z (angs)      Q (e)         E (kcal/mol)  S (angs)
       1  Na        0.00000000    0.00000000    0.00000000    1.00000000    0.13010000    2.35000000


     Molecule # 3 for Cl- read from file:
     /tmp/git-worktrees/qe-7.0-rism/pseudo/Cl-.aq.MOL
     Density:
         0.30110710E+00 cell^-1
         0.44619469E-04 bohr^-3
         0.50000000E+00 mol/L
         0.17726350E-01 g/cm^3
     Number of atoms:   1
     Atoms:
       #  atom      X (angs)      Y (angs)      Z (angs)      Q (e)         E (kcal/mol)  S (angs)
       1  Cl        0.00000000    0.00000000    0.00000000   -1.00000000    0.10010000    4.40000000


     1D-RISM info
     ------------
     closure equation        =           KH
     temperature             =     300.0000  kelvin
     coulomb smearing radius =       2.0000  bohr
     number of solvent sites =            5
     number of grids         =         5008
     maximum of R-space      =     999.8003  bohr
     maximum of G-space      =      15.7315  bohr^-1
     number of iterations    =        10000
     convergence threshold   =      1.0E-08
     Gaussian width of bonds =       0.0000  bohr
     size of MDIIS           =           20
     step of MDIIS           =       0.5000
     number of processes     =            4


     1D-RISM Calculation

     iter. #     1  RMS(g-h-1)= 1.104E-03  nbox=  0  T= 2400.00K
     iter. #   101  RMS(g-h-1)= 5.513E-05  nbox=  5  T=  711.11K
     iter. #   201  RMS(g-h-1)= 6.915E-05  nbox=  4  T=  316.05K
     iter. #   273  RMS(g-h-1)= 9.291E-09  nbox= 20  T=  300.00K

     End of 1D-RISM calculation


     convergence has been achieved in   273 iterations


     Chemical potential of solvation

     H2O        H2O        Closure     -0.153796E+01 kcal/mol
                           GaussFluct  -0.503920E+01 kcal/mol

                Na+        Closure     -0.402299E+00 kcal/mol
                           GaussFluct  -0.422439E+00 kcal/mol

                Cl-        Closure     -0.353145E+00 kcal/mol
                           GaussFluct  -0.377623E+00 kcal/mol

                Total      Closure     -0.229340E+01 kcal/mol
                           GaussFluct  -0.583926E+01 kcal/mol

     Na+        H2O        Closure     -0.446607E+02 kcal/mol
                           GaussFluct  -0.468966E+02 kcal/mol

                Na+        Closure      0.175759E+06 kcal/mol
                           GaussFluct   0.175759E+06 kcal/mol

                Cl-        Closure     -0.175796E+06 kcal/mol
                           GaussFluct  -0.175796E+06 kcal/mol

                Total      Closure     -0.820464E+02 kcal/mol
                           GaussFluct  -0.843434E+02 kcal/mol

     Cl-        H2O        Closure     -0.392040E+02 kcal/mol
                           GaussFluct  -0.419213E+02 kcal/mol

                Na+        Closure     -0.175796E+06 kcal/mol
                           GaussFluct  -0.175796E+06 kcal/mol

                Cl-        Closure      0.175759E+06 kcal/mol
                           GaussFluct   0.175759E+06 kcal/mol

                Total      Closure     -0.764206E+02 kcal/mol
                           GaussFluct  -0.792004E+02 kcal/mol


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min        1595     710    178                96144    28450    3560
     Max        1598     714    180                96150    28451    3562
     Sum        6385    2845    717               384587   113801   14243

     Using Slab Decomposition



     bravais-lattice index     =            0
     lattice parameter (alat)  =      18.8973  a.u.
     unit-cell volume          =    6748.3345 (a.u.)^3
     number of atoms/cell      =            3
     number of atomic types    =            2
     number of electrons       =         8.00
     number of Kohn-Sham states=            4
     kinetic-energy cutoff     =      25.0000  Ry
     charge density cutoff     =     225.0000  Ry
     scf convergence threshold =      1.0E-06
     mixing beta               =       0.4000
     number of iterations used =            8  plain     mixing
     Exchange-correlation= SLA  PW   PBE  PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=  18.897261  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   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

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


     PseudoPot. # 1 for O  read from file:
     /tmp/git-worktrees/qe-7.0-rism/pseudo/O.pbe-van_ak.UPF
     MD5 check sum: 572909515f9aa9498032b6eb5528d5f9
     Pseudo is Ultrasoft, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  737 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with  8 coefficients,  rinner =    0.800   0.800   0.800


     PseudoPot. # 2 for H  read from file:
     /tmp/git-worktrees/qe-7.0-rism/pseudo/H.pbe-van_ak.UPF
     MD5 check sum: a537b41238c433fb4068aaff04c6fb4a
     Pseudo is Ultrasoft, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  615 points,  1 beta functions with: 
                l(1) =   0
     Q(r) pseudized with  8 coefficients,  rinner =    0.800

     atomic species   valence    mass     pseudopotential
        O              6.00    15.99940     O ( 1.00)
        H              1.00     1.00794     H ( 1.00)

      4 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           O   tau(   1) = (   0.5000000   0.5000000   0.5000000  )
         2           H   tau(   2) = (   0.5816490   0.5577360   0.5000000  )
         3           H   tau(   3) = (   0.4183510   0.5577360   0.5000000  )

     number of k points=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:   192294 G-vectors     FFT dimensions: (  96,  96,  96)

     Smooth grid:    56901 G-vectors     FFT dimensions: (  64,  64,  64)

     Estimated max dynamical RAM per process >      70.46 MB

     Estimated total dynamical RAM >     281.85 MB

     Solute:
       # atom     E (kcal/mol)  S (angs)
       1  O       0.15540000    3.16600000    given
       2  H       0.04600000    1.00000000    given
       3  H       0.04600000    1.00000000    given


     3D-RISM info
     ------------
     closure equation        =           KH
     temperature             =     300.0000  kelvin
     coulomb smearing radius =       2.0000  bohr
     number of solvent sites =            4
     solvent sites           =    O/h2o   H/h2o      Na      Cl
     number of iterations    =         2000
     convergence threshold   =      1.0E-05
     convergence level       =       0.1000
     size of MDIIS           =           10
     step of MDIIS           =       0.8000
     solvent cutoff          =     144.0000  Ry
     Custom grid:    98475 G-vectors     FFT dimensions: (  75,  75,  75)


     Initial potential from superposition of free atoms

     starting charge       8.0000, renormalised to       8.0000

     negative rho (up, down):  4.004E-03 0.000E+00

     3D-RISM Calculation

     convergence threshold    = 5.012E-03
     iter. #     1  RMS(g-h-1)= 4.603E-01  nbox=  0
     iter. #    11  RMS(g-h-1)= 1.147E-02  nbox= 10
     iter. #    21  RMS(g-h-1)= 6.072E-03  nbox= 10
     iter. #    27  RMS(g-h-1)= 4.741E-03  nbox= 10

     End of 3D-RISM calculation


     convergence has been achieved in    27 iterations


     solvent charge    0.36446, renormalised to    0.00000

     Total number of solvent
     H2O           33.383606
     Na+            0.439362
     Cl-            0.062030

     Total charge of solvent
     H2O           -0.012871 e
     Na+            0.439362 e
     Cl-           -0.062030 e
     Total          0.364461 e

     Chemical potential of solvation
     H2O        Closure      0.605555E+01 kcal/mol
                GaussFluct   0.420391E+01 kcal/mol
     Na+        Closure     -0.110413E+01 kcal/mol
                GaussFluct  -0.135475E+01 kcal/mol
     Cl-        Closure      0.102806E+01 kcal/mol
                GaussFluct   0.955984E+00 kcal/mol
     Total      Closure      0.597949E+01 kcal/mol
                GaussFluct   0.380514E+01 kcal/mol

     Starting wfcs are    6 randomized atomic wfcs

     total cpu time spent up to now is        9.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.40
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     negative rho (up, down):  1.581E-03 0.000E+00

     3D-RISM Calculation

     convergence threshold    = 5.012E-03
     iter. #     1  RMS(g-h-1)= 1.428E-01  nbox=  0
     iter. #    11  RMS(g-h-1)= 9.897E-03  nbox= 10
     iter. #    20  RMS(g-h-1)= 4.925E-03  nbox= 10

     End of 3D-RISM calculation


     convergence has been achieved in    20 iterations


     solvent charge    0.10984, renormalised to    0.00000

     Total number of solvent
     H2O           33.423145
     Na+            0.245100
     Cl-            0.178954

     Total charge of solvent
     H2O            0.043696 e
     Na+            0.245100 e
     Cl-           -0.178954 e
     Total          0.109842 e

     Chemical potential of solvation
     H2O        Closure      0.480573E+01 kcal/mol
                GaussFluct   0.293037E+01 kcal/mol
     Na+        Closure     -0.168796E+01 kcal/mol
                GaussFluct  -0.176117E+01 kcal/mol
     Cl-        Closure      0.428337E+00 kcal/mol
                GaussFluct   0.585515E-01 kcal/mol
     Total      Closure      0.354611E+01 kcal/mol
                GaussFluct   0.122776E+01 kcal/mol


     total cpu time spent up to now is       12.1 secs

     total energy              =     -34.33262595 Ry
     estimated scf accuracy    <       0.45678344 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.40
     Davidson diagonalization with overlap
     ethr =  5.71E-03,  avg # of iterations =  2.0

     negative rho (up, down):  2.748E-03 0.000E+00

     3D-RISM Calculation

     convergence threshold    = 2.408E-03
     iter. #     1  RMS(g-h-1)= 2.971E-02  nbox=  0
     iter. #    11  RMS(g-h-1)= 4.584E-03  nbox= 10
     iter. #    16  RMS(g-h-1)= 1.694E-03  nbox= 10

     End of 3D-RISM calculation


     convergence has been achieved in    16 iterations


     solvent charge   -0.00406, renormalised to    0.00000

     Total number of solvent
     H2O           33.410167
     Na+            0.264964
     Cl-            0.290665

     Total charge of solvent
     H2O            0.021645 e
     Na+            0.264964 e
     Cl-           -0.290665 e
     Total         -0.004056 e

     Chemical potential of solvation
     H2O        Closure      0.231618E+01 kcal/mol
                GaussFluct   0.460237E+00 kcal/mol
     Na+        Closure     -0.114320E+01 kcal/mol
                GaussFluct  -0.114791E+01 kcal/mol
     Cl-        Closure      0.742069E+00 kcal/mol
                GaussFluct   0.694777E+00 kcal/mol
     Total      Closure      0.191504E+01 kcal/mol
                GaussFluct   0.710730E-02 kcal/mol


     total cpu time spent up to now is       13.9 secs

     total energy              =     -34.43089924 Ry
     estimated scf accuracy    <       0.02639423 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.40
     Davidson diagonalization with overlap
     ethr =  3.30E-04,  avg # of iterations =  1.0

     negative rho (up, down):  7.999E-03 0.000E+00

     3D-RISM Calculation

     convergence threshold    = 8.719E-04
     iter. #     1  RMS(g-h-1)= 4.778E-02  nbox=  0
     iter. #    11  RMS(g-h-1)= 2.033E-03  nbox= 10
     iter. #    21  RMS(g-h-1)= 9.095E-04  nbox= 10
     iter. #    22  RMS(g-h-1)= 7.744E-04  nbox= 10

     End of 3D-RISM calculation


     convergence has been achieved in    22 iterations


     solvent charge   -0.03714, renormalised to    0.00000

     Total number of solvent
     H2O           33.429408
     Na+            0.292460
     Cl-            0.308288

     Total charge of solvent
     H2O           -0.021317 e
     Na+            0.292460 e
     Cl-           -0.308288 e
     Total         -0.037145 e

     Chemical potential of solvation
     H2O        Closure     -0.197196E+01 kcal/mol
                GaussFluct  -0.393967E+01 kcal/mol
     Na+        Closure     -0.128697E+01 kcal/mol
                GaussFluct  -0.129666E+01 kcal/mol
     Cl-        Closure      0.720074E+00 kcal/mol
                GaussFluct   0.694522E+00 kcal/mol
     Total      Closure     -0.253885E+01 kcal/mol
                GaussFluct  -0.454181E+01 kcal/mol


     total cpu time spent up to now is       16.3 secs

     total energy              =     -34.43040431 Ry
     estimated scf accuracy    <       0.01237901 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.40
     Davidson diagonalization with overlap
     ethr =  1.55E-04,  avg # of iterations =  3.0

     negative rho (up, down):  6.536E-03 0.000E+00

     3D-RISM Calculation

     convergence threshold    = 6.116E-04
     iter. #     1  RMS(g-h-1)= 1.432E-02  nbox=  0
     iter. #    11  RMS(g-h-1)= 1.135E-03  nbox= 10
     iter. #    21  RMS(g-h-1)= 6.444E-04  nbox= 10
     iter. #    22  RMS(g-h-1)= 5.115E-04  nbox= 10

     End of 3D-RISM calculation


     convergence has been achieved in    22 iterations


     solvent charge   -0.02672, renormalised to    0.00000

     Total number of solvent
     H2O           33.426209
     Na+            0.288867
     Cl-            0.317422

     Total charge of solvent
     H2O            0.001832 e
     Na+            0.288867 e
     Cl-           -0.317422 e
     Total         -0.026723 e

     Chemical potential of solvation
     H2O        Closure     -0.251283E+01 kcal/mol
                GaussFluct  -0.447679E+01 kcal/mol
     Na+        Closure     -0.130537E+01 kcal/mol
                GaussFluct  -0.131354E+01 kcal/mol
     Cl-        Closure      0.689553E+00 kcal/mol
                GaussFluct   0.660038E+00 kcal/mol
     Total      Closure     -0.312864E+01 kcal/mol
                GaussFluct  -0.513029E+01 kcal/mol


     total cpu time spent up to now is       18.7 secs

     total energy              =     -34.43174852 Ry
     estimated scf accuracy    <       0.00950445 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.40
     Davidson diagonalization with overlap
     ethr =  1.19E-04,  avg # of iterations =  2.0

     negative rho (up, down):  6.242E-03 0.000E+00

     3D-RISM Calculation

     convergence threshold    = 1.384E-05
     iter. #     1  RMS(g-h-1)= 1.522E-03  nbox=  0
     iter. #    11  RMS(g-h-1)= 3.462E-04  nbox= 10
     iter. #    21  RMS(g-h-1)= 1.414E-04  nbox= 10
     iter. #    31  RMS(g-h-1)= 9.680E-05  nbox= 10
     iter. #    41  RMS(g-h-1)= 7.949E-05  nbox= 10
     iter. #    51  RMS(g-h-1)= 6.889E-05  nbox=  9
     iter. #    61  RMS(g-h-1)= 5.816E-05  nbox=  3
     iter. #    71  RMS(g-h-1)= 4.964E-05  nbox= 10
     iter. #    81  RMS(g-h-1)= 4.516E-05  nbox=  7
     iter. #    91  RMS(g-h-1)= 4.072E-05  nbox= 10
     iter. #   101  RMS(g-h-1)= 3.831E-05  nbox= 10
     iter. #   111  RMS(g-h-1)= 3.634E-05  nbox=  5
     iter. #   121  RMS(g-h-1)= 3.431E-05  nbox= 10
     iter. #   131  RMS(g-h-1)= 3.224E-05  nbox=  9
     iter. #   141  RMS(g-h-1)= 3.032E-05  nbox=  3
     iter. #   151  RMS(g-h-1)= 2.757E-05  nbox= 10
     iter. #   161  RMS(g-h-1)= 2.557E-05  nbox=  7
     iter. #   171  RMS(g-h-1)= 2.431E-05  nbox= 10
     iter. #   181  RMS(g-h-1)= 2.335E-05  nbox= 10
     iter. #   191  RMS(g-h-1)= 2.261E-05  nbox=  5
     iter. #   201  RMS(g-h-1)= 2.193E-05  nbox= 10
     iter. #   211  RMS(g-h-1)= 2.145E-05  nbox=  9
     iter. #   221  RMS(g-h-1)= 2.114E-05  nbox=  3
     iter. #   231  RMS(g-h-1)= 2.079E-05  nbox= 10
     iter. #   241  RMS(g-h-1)= 2.006E-05  nbox=  7
     iter. #   251  RMS(g-h-1)= 1.904E-05  nbox= 10
     iter. #   261  RMS(g-h-1)= 1.836E-05  nbox= 10
     iter. #   271  RMS(g-h-1)= 1.799E-05  nbox=  5
     iter. #   281  RMS(g-h-1)= 1.766E-05  nbox= 10
     iter. #   291  RMS(g-h-1)= 1.749E-05  nbox=  9
     iter. #   301  RMS(g-h-1)= 1.731E-05  nbox=  3
     iter. #   311  RMS(g-h-1)= 1.682E-05  nbox= 10
     iter. #   321  RMS(g-h-1)= 1.645E-05  nbox=  7
     iter. #   331  RMS(g-h-1)= 1.625E-05  nbox= 10
     iter. #   341  RMS(g-h-1)= 1.596E-05  nbox= 10
     iter. #   351  RMS(g-h-1)= 1.559E-05  nbox=  5
     iter. #   361  RMS(g-h-1)= 1.527E-05  nbox= 10
     iter. #   371  RMS(g-h-1)= 1.514E-05  nbox=  9
     iter. #   381  RMS(g-h-1)= 1.501E-05  nbox=  3
     iter. #   391  RMS(g-h-1)= 1.473E-05  nbox= 10
     iter. #   401  RMS(g-h-1)= 1.436E-05  nbox=  7
     iter. #   411  RMS(g-h-1)= 1.383E-05  nbox= 10

     End of 3D-RISM calculation


     convergence has been achieved in   411 iterations


     solvent charge    0.00002, renormalised to    0.00000

     Total number of solvent
     H2O           33.427032
     Na+            0.301113
     Cl-            0.301096

     Total charge of solvent
     H2O            0.000004 e
     Na+            0.301113 e
     Cl-           -0.301096 e
     Total          0.000021 e

     Chemical potential of solvation
     H2O        Closure     -0.249986E+01 kcal/mol
                GaussFluct  -0.445686E+01 kcal/mol
     Na+        Closure     -0.127075E+01 kcal/mol
                GaussFluct  -0.128210E+01 kcal/mol
     Cl-        Closure      0.799199E+00 kcal/mol
                GaussFluct   0.784644E+00 kcal/mol
     Total      Closure     -0.297141E+01 kcal/mol
                GaussFluct  -0.495432E+01 kcal/mol


     total cpu time spent up to now is       55.2 secs

     total energy              =     -34.43280491 Ry
     estimated scf accuracy    <       0.00056469 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.40
     Davidson diagonalization with overlap
     ethr =  7.06E-06,  avg # of iterations =  2.0

     negative rho (up, down):  6.032E-03 0.000E+00

     3D-RISM Calculation

     convergence threshold    = 1.000E-05
     iter. #     1  RMS(g-h-1)= 1.067E-02  nbox=  0
     iter. #    11  RMS(g-h-1)= 4.477E-04  nbox= 10
     iter. #    21  RMS(g-h-1)= 2.296E-04  nbox= 10
     iter. #    31  RMS(g-h-1)= 7.501E-05  nbox= 10
     iter. #    41  RMS(g-h-1)= 4.634E-05  nbox= 10
     iter. #    51  RMS(g-h-1)= 3.834E-05  nbox= 10
     iter. #    61  RMS(g-h-1)= 3.066E-05  nbox= 10
     iter. #    71  RMS(g-h-1)= 2.710E-05  nbox=  3
     iter. #    81  RMS(g-h-1)= 2.359E-05  nbox= 10
     iter. #    91  RMS(g-h-1)= 2.130E-05  nbox=  7
     iter. #   101  RMS(g-h-1)= 1.954E-05  nbox= 10
     iter. #   111  RMS(g-h-1)= 1.853E-05  nbox= 10
     iter. #   121  RMS(g-h-1)= 1.772E-05  nbox=  5
     iter. #   131  RMS(g-h-1)= 1.693E-05  nbox= 10
     iter. #   141  RMS(g-h-1)= 1.616E-05  nbox=  9
     iter. #   151  RMS(g-h-1)= 1.565E-05  nbox=  3
     iter. #   161  RMS(g-h-1)= 1.513E-05  nbox= 10
     iter. #   171  RMS(g-h-1)= 1.466E-05  nbox=  7
     iter. #   181  RMS(g-h-1)= 1.433E-05  nbox= 10
     iter. #   191  RMS(g-h-1)= 1.396E-05  nbox= 10
     iter. #   201  RMS(g-h-1)= 1.359E-05  nbox=  5
     iter. #   211  RMS(g-h-1)= 1.324E-05  nbox= 10
     iter. #   221  RMS(g-h-1)= 1.291E-05  nbox=  9
     iter. #   231  RMS(g-h-1)= 1.266E-05  nbox=  3
     iter. #   241  RMS(g-h-1)= 1.237E-05  nbox= 10
     iter. #   251  RMS(g-h-1)= 1.212E-05  nbox=  7
     iter. #   261  RMS(g-h-1)= 1.189E-05  nbox= 10
     iter. #   271  RMS(g-h-1)= 1.161E-05  nbox= 10
     iter. #   281  RMS(g-h-1)= 1.144E-05  nbox=  5
     iter. #   291  RMS(g-h-1)= 1.123E-05  nbox= 10
     iter. #   301  RMS(g-h-1)= 1.093E-05  nbox=  9
     iter. #   311  RMS(g-h-1)= 1.078E-05  nbox=  3
     iter. #   321  RMS(g-h-1)= 1.055E-05  nbox= 10
     iter. #   331  RMS(g-h-1)= 1.043E-05  nbox=  7
     iter. #   341  RMS(g-h-1)= 1.037E-05  nbox= 10
     iter. #   351  RMS(g-h-1)= 1.028E-05  nbox= 10
     iter. #   361  RMS(g-h-1)= 1.023E-05  nbox=  5
     iter. #   371  RMS(g-h-1)= 1.016E-05  nbox= 10
     iter. #   381  RMS(g-h-1)= 1.011E-05  nbox=  9
     iter. #   391  RMS(g-h-1)= 1.006E-05  nbox=  3
     iter. #   397  RMS(g-h-1)= 9.992E-06  nbox=  9

     End of 3D-RISM calculation


     convergence has been achieved in   397 iterations


     solvent charge    0.00001, renormalised to    0.00000

     Total number of solvent
     H2O           33.427033
     Na+            0.301114
     Cl-            0.301096

     Total charge of solvent
     H2O           -0.000005 e
     Na+            0.301114 e
     Cl-           -0.301096 e
     Total          0.000013 e

     Chemical potential of solvation
     H2O        Closure     -0.365101E+01 kcal/mol
                GaussFluct  -0.563175E+01 kcal/mol
     Na+        Closure     -0.133454E+01 kcal/mol
                GaussFluct  -0.134632E+01 kcal/mol
     Cl-        Closure      0.777999E+00 kcal/mol
                GaussFluct   0.763235E+00 kcal/mol
     Total      Closure     -0.420755E+01 kcal/mol
                GaussFluct  -0.621483E+01 kcal/mol


     total cpu time spent up to now is       91.7 secs

     total energy              =     -34.43271023 Ry
     estimated scf accuracy    <       0.00041358 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.40
     Davidson diagonalization with overlap
     ethr =  5.17E-06,  avg # of iterations =  3.0

     negative rho (up, down):  6.110E-03 0.000E+00

     3D-RISM Calculation

     convergence threshold    = 1.000E-05
     iter. #     1  RMS(g-h-1)= 2.991E-03  nbox=  0
     iter. #    11  RMS(g-h-1)= 1.313E-04  nbox= 10
     iter. #    21  RMS(g-h-1)= 6.655E-05  nbox= 10
     iter. #    31  RMS(g-h-1)= 3.211E-05  nbox= 10
     iter. #    41  RMS(g-h-1)= 1.768E-05  nbox= 10
     iter. #    51  RMS(g-h-1)= 1.463E-05  nbox= 10
     iter. #    61  RMS(g-h-1)= 1.216E-05  nbox= 10
     iter. #    71  RMS(g-h-1)= 1.149E-05  nbox=  3
     iter. #    81  RMS(g-h-1)= 1.105E-05  nbox= 10
     iter. #    91  RMS(g-h-1)= 1.084E-05  nbox=  7
     iter. #   101  RMS(g-h-1)= 1.060E-05  nbox= 10
     iter. #   111  RMS(g-h-1)= 1.045E-05  nbox= 10
     iter. #   121  RMS(g-h-1)= 1.041E-05  nbox=  5
     iter. #   131  RMS(g-h-1)= 1.023E-05  nbox= 10
     iter. #   141  RMS(g-h-1)= 1.008E-05  nbox=  9
     iter. #   151  RMS(g-h-1)= 9.994E-06  nbox=  3

     End of 3D-RISM calculation


     convergence has been achieved in   151 iterations


     solvent charge    0.00003, renormalised to    0.00000

     Total number of solvent
     H2O           33.427032
     Na+            0.301112
     Cl-            0.301085

     Total charge of solvent
     H2O           -0.000001 e
     Na+            0.301112 e
     Cl-           -0.301085 e
     Total          0.000027 e

     Chemical potential of solvation
     H2O        Closure     -0.397654E+01 kcal/mol
                GaussFluct  -0.596420E+01 kcal/mol
     Na+        Closure     -0.135499E+01 kcal/mol
                GaussFluct  -0.136690E+01 kcal/mol
     Cl-        Closure      0.772100E+00 kcal/mol
                GaussFluct   0.757282E+00 kcal/mol
     Total      Closure     -0.455943E+01 kcal/mol
                GaussFluct  -0.657382E+01 kcal/mol


     total cpu time spent up to now is      105.6 secs

     total energy              =     -34.43298105 Ry
     estimated scf accuracy    <       0.00034538 Ry

     iteration #  8     ecut=    25.00 Ry     beta= 0.40
     Davidson diagonalization with overlap
     ethr =  4.32E-06,  avg # of iterations =  1.0

     negative rho (up, down):  6.178E-03 0.000E+00

     3D-RISM Calculation

     convergence threshold    = 1.267E-05
     iter. #     1  RMS(g-h-1)= 9.108E-04  nbox=  0
     iter. #    11  RMS(g-h-1)= 4.198E-05  nbox= 10
     iter. #    21  RMS(g-h-1)= 2.173E-05  nbox= 10
     iter. #    31  RMS(g-h-1)= 1.221E-05  nbox= 10

     End of 3D-RISM calculation


     convergence has been achieved in    31 iterations


     solvent charge    0.00013, renormalised to    0.00000

     Total number of solvent
     H2O           33.427049
     Na+            0.301200
     Cl-            0.300860

     Total charge of solvent
     H2O           -0.000208 e
     Na+            0.301200 e
     Cl-           -0.300860 e
     Total          0.000133 e

     Chemical potential of solvation
     H2O        Closure     -0.389903E+01 kcal/mol
                GaussFluct  -0.588543E+01 kcal/mol
     Na+        Closure     -0.135259E+01 kcal/mol
                GaussFluct  -0.136453E+01 kcal/mol
     Cl-        Closure      0.774472E+00 kcal/mol
                GaussFluct   0.759785E+00 kcal/mol
     Total      Closure     -0.447715E+01 kcal/mol
                GaussFluct  -0.649017E+01 kcal/mol


     total cpu time spent up to now is      108.8 secs

     total energy              =     -34.43292318 Ry
     estimated scf accuracy    <       0.00052885 Ry

     iteration #  9     ecut=    25.00 Ry     beta= 0.40
     Davidson diagonalization with overlap
     ethr =  4.32E-06,  avg # of iterations =  1.0

     negative rho (up, down):  6.231E-03 0.000E+00

     3D-RISM Calculation

     convergence threshold    = 1.000E-05
     iter. #     1  RMS(g-h-1)= 2.574E-04  nbox=  0
     iter. #    11  RMS(g-h-1)= 1.481E-05  nbox= 10
     iter. #    21  RMS(g-h-1)= 1.078E-05  nbox= 10
     iter. #    30  RMS(g-h-1)= 9.988E-06  nbox= 10

     End of 3D-RISM calculation


     convergence has been achieved in    30 iterations


     solvent charge    0.00012, renormalised to    0.00000

     Total number of solvent
     H2O           33.427036
     Na+            0.301147
     Cl-            0.301015

     Total charge of solvent
     H2O           -0.000009 e
     Na+            0.301147 e
     Cl-           -0.301015 e
     Total          0.000123 e

     Chemical potential of solvation
     H2O        Closure     -0.387864E+01 kcal/mol
                GaussFluct  -0.586465E+01 kcal/mol
     Na+        Closure     -0.135182E+01 kcal/mol
                GaussFluct  -0.136372E+01 kcal/mol
     Cl-        Closure      0.774557E+00 kcal/mol
                GaussFluct   0.759790E+00 kcal/mol
     Total      Closure     -0.445590E+01 kcal/mol
                GaussFluct  -0.646857E+01 kcal/mol


     total cpu time spent up to now is      111.9 secs

     total energy              =     -34.43291176 Ry
     estimated scf accuracy    <       0.00035956 Ry

     iteration # 10     ecut=    25.00 Ry     beta= 0.40
     Davidson diagonalization with overlap
     ethr =  4.32E-06,  avg # of iterations =  1.0

     negative rho (up, down):  6.249E-03 0.000E+00

     3D-RISM Calculation

     convergence threshold    = 1.000E-05
     iter. #     1  RMS(g-h-1)= 1.247E-03  nbox=  0
     iter. #    11  RMS(g-h-1)= 5.441E-05  nbox= 10
     iter. #    21  RMS(g-h-1)= 1.783E-05  nbox= 10
     iter. #    31  RMS(g-h-1)= 1.191E-05  nbox= 10
     iter. #    41  RMS(g-h-1)= 1.090E-05  nbox=  2
     iter. #    51  RMS(g-h-1)= 1.026E-05  nbox= 10
     iter. #    61  RMS(g-h-1)= 1.002E-05  nbox=  6
     iter. #    63  RMS(g-h-1)= 9.981E-06  nbox=  8

     End of 3D-RISM calculation


     convergence has been achieved in    63 iterations


     solvent charge    0.00002, renormalised to    0.00000

     Total number of solvent
     H2O           33.427032
     Na+            0.301111
     Cl-            0.301098

     Total charge of solvent
     H2O            0.000010 e
     Na+            0.301111 e
     Cl-           -0.301098 e
     Total          0.000024 e

     Chemical potential of solvation
     H2O        Closure     -0.375398E+01 kcal/mol
                GaussFluct  -0.573774E+01 kcal/mol
     Na+        Closure     -0.134682E+01 kcal/mol
                GaussFluct  -0.135866E+01 kcal/mol
     Cl-        Closure      0.777027E+00 kcal/mol
                GaussFluct   0.762244E+00 kcal/mol
     Total      Closure     -0.432377E+01 kcal/mol
                GaussFluct  -0.633416E+01 kcal/mol


     total cpu time spent up to now is      118.0 secs

     total energy              =     -34.43285779 Ry
     estimated scf accuracy    <       0.00029034 Ry

     iteration # 11     ecut=    25.00 Ry     beta= 0.40
     Davidson diagonalization with overlap
     ethr =  3.63E-06,  avg # of iterations =  1.0

     negative rho (up, down):  6.243E-03 0.000E+00

     3D-RISM Calculation

     convergence threshold    = 1.000E-05
     iter. #     1  RMS(g-h-1)= 1.745E-03  nbox=  0
     iter. #    11  RMS(g-h-1)= 8.617E-05  nbox= 10
     iter. #    21  RMS(g-h-1)= 4.753E-05  nbox= 10
     iter. #    31  RMS(g-h-1)= 1.505E-05  nbox= 10
     iter. #    41  RMS(g-h-1)= 1.262E-05  nbox= 10
     iter. #    51  RMS(g-h-1)= 1.102E-05  nbox=  3
     iter. #    61  RMS(g-h-1)= 1.027E-05  nbox= 10
     iter. #    71  RMS(g-h-1)= 9.972E-06  nbox=  7

     End of 3D-RISM calculation


     convergence has been achieved in    71 iterations


     solvent charge   -0.00009, renormalised to    0.00000

     Total number of solvent
     H2O           33.427028
     Na+            0.301085
     Cl-            0.301152

     Total charge of solvent
     H2O           -0.000019 e
     Na+            0.301085 e
     Cl-           -0.301152 e
     Total         -0.000087 e

     Chemical potential of solvation
     H2O        Closure     -0.365178E+01 kcal/mol
                GaussFluct  -0.563405E+01 kcal/mol
     Na+        Closure     -0.134569E+01 kcal/mol
                GaussFluct  -0.135750E+01 kcal/mol
     Cl-        Closure      0.779782E+00 kcal/mol
                GaussFluct   0.764996E+00 kcal/mol
     Total      Closure     -0.421768E+01 kcal/mol
                GaussFluct  -0.622655E+01 kcal/mol


     total cpu time spent up to now is      124.7 secs

     total energy              =     -34.43281529 Ry
     estimated scf accuracy    <       0.00011377 Ry

     iteration # 12     ecut=    25.00 Ry     beta= 0.40
     Davidson diagonalization with overlap
     ethr =  1.42E-06,  avg # of iterations =  2.0

     negative rho (up, down):  6.303E-03 0.000E+00

     3D-RISM Calculation

     convergence threshold    = 1.000E-05
     iter. #     1  RMS(g-h-1)= 2.630E-04  nbox=  0
     iter. #    11  RMS(g-h-1)= 1.848E-05  nbox= 10
     iter. #    21  RMS(g-h-1)= 1.345E-05  nbox= 10
     iter. #    30  RMS(g-h-1)= 9.974E-06  nbox= 10

     End of 3D-RISM calculation


     convergence has been achieved in    30 iterations


     solvent charge   -0.00021, renormalised to    0.00000

     Total number of solvent
     H2O           33.427028
     Na+            0.301028
     Cl-            0.301247

     Total charge of solvent
     H2O            0.000004 e
     Na+            0.301028 e
     Cl-           -0.301247 e
     Total         -0.000215 e

     Chemical potential of solvation
     H2O        Closure     -0.367220E+01 kcal/mol
                GaussFluct  -0.565469E+01 kcal/mol
     Na+        Closure     -0.134579E+01 kcal/mol
                GaussFluct  -0.135757E+01 kcal/mol
     Cl-        Closure      0.778845E+00 kcal/mol
                GaussFluct   0.764006E+00 kcal/mol
     Total      Closure     -0.423914E+01 kcal/mol
                GaussFluct  -0.624825E+01 kcal/mol


     total cpu time spent up to now is      127.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  7122 PWs)   bands (ev):

   -25.4891 -13.4878  -9.7594  -7.9375

     highest occupied level (ev):    -7.9375

!    total energy              =     -34.43283880 Ry
     estimated scf accuracy    <       0.00000043 Ry

     The total energy is the sum of the following terms:
     one-electron contribution =     -62.73918701 Ry
     hartree contribution      =      32.91439513 Ry
     xc contribution           =      -8.36641750 Ry
     ewald contribution        =       3.77189061 Ry
     solvation energy (RISM)   =      -0.01352004 Ry

     convergence has been achieved in  12 iterations

     Writing all to output data dir /tmp/git-worktrees/qe-7.0-rism/tempdir/H2O.NaCl_aq.save/

     init_run     :      3.62s CPU      3.86s WALL (       1 calls)
     electrons    :    110.05s CPU    118.03s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.04s CPU      0.05s WALL (       1 calls)
     potinit      :      3.01s CPU      3.22s WALL (       1 calls)
     hinit0       :      0.48s CPU      0.49s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.18s CPU      0.24s WALL (      12 calls)
     sum_band     :      0.83s CPU      0.87s WALL (      12 calls)
     v_of_rho     :      1.52s CPU      1.58s WALL (      13 calls)
     newd         :      0.78s CPU      0.79s WALL (      13 calls)
     mix_rho      :      0.27s CPU      0.27s WALL (      12 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.02s WALL (      25 calls)
     init_us_2:cp :      0.01s CPU      0.02s WALL (      25 calls)
     regterg      :      0.17s CPU      0.18s WALL (      12 calls)

     Called by *egterg:
     rdiaghg      :      0.00s CPU      0.00s WALL (      33 calls)
     h_psi        :      0.19s CPU      0.20s WALL (      34 calls)
     s_psi        :      0.00s CPU      0.00s WALL (      34 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      21 calls)

     Called by h_psi:
     h_psi:calbec :      0.01s CPU      0.01s WALL (      34 calls)
     vloc_psi     :      0.17s CPU      0.18s WALL (      34 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      34 calls)

     General routines
     calbec       :      0.01s CPU      0.01s WALL (      46 calls)
     fft          :      2.03s CPU      2.07s WALL (     179 calls)
     ffts         :      0.22s CPU      0.23s WALL (      25 calls)
     fftw         :      0.15s CPU      0.16s WALL (     156 calls)
     fftr         :     44.23s CPU     45.90s WALL (   10367 calls)
     interpolate  :      0.34s CPU      0.34s WALL (      13 calls)

     Parallel routines
     fft_scatt_xy :      5.32s CPU      5.54s WALL (   10367 calls)
     fft_scatt_yz :     16.45s CPU     16.96s WALL (   10367 calls)

     RISM routines
     1DRISM_pre   :      0.00s CPU      0.00s WALL (       1 calls)
     1DRISM_run   :      2.50s CPU      3.58s WALL (       1 calls)
     3DRISM_pre   :      0.32s CPU      0.33s WALL (       1 calls)
     3DRISM_run   :    108.48s CPU    116.35s WALL (      13 calls)
     3DRISM_vsol  :      0.13s CPU      0.14s WALL (      13 calls)

     PWSCF        :   1m57.11s CPU   2m 8.75s WALL


   This run was terminated on:  23:51:47  14Mar2022            

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