
     =--------------------------------------------------------------------------------=
                      :::    :::           ::::::::         :::       ::: 
                     :+:   :+:           :+:    :+:        :+:       :+:  
                    +:+  +:+            +:+               +:+       +:+   
                   +#++:++             +#+               +#+  +:+  +#+    
                  +#+  +#+            +#+               +#+ +#+#+ +#+     
                 #+#   #+#           #+#    #+#         #+#+# #+#+#       
                ###    ###           ########           ###   ###         

       Koopmans functional implementation based on DFPT; please cite this program as

          N.Colonna, R. De Gannaro, E. Linscott, and N. Marzari, arXiv:2202.08155   
     =--------------------------------------------------------------------------------=

     Program KCW v.7.1 starts on  2Sep2022 at 13:10:22 
        Git branch: restructure_solvelinter
        Last git commit: aa64910deb7f06913952b1cdf4e50c542c61c4d2-dirty
        Last git commit date: Fri Sep 2 11:16:23 2022 +0200
        Last git commit subject: Update input_summary KCW

     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
     R & G space division:  proc/nbgrp/npool/nimage =       4
     1516 MiB available memory on the printing compute node when the environment starts
 

     KCW INPUT SUMMARY 
     ============================================

      CONTROL 
       # title               =           W2K h2o
       # out_dir             =/home/nicola/Scriv
       # prefix              =               h2o
       # calculation         =          wann2kcw
       # kcw_iverbosity      =                 2
       # kcw_at_ks           =                 T
       # MP grid             =    -1    -1    -1
       # spin_component      =                 1
       # homo_only           =                 F
       # read_unitary_matrix =                 F
       # check_ks            =                 F
       # l_vcut              =                 F
       # assume_isolated     =              none
     ============================================

     INFO: Reading pwscf data

     Reading xml data from directory:

     /home/nicola/Scrivania/CODES/git/q-e-kcw/tempdir/h2o.save/

     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

 
     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
 
     Reading collected, re-writing distributed wavefunctions

     INFO: Buffer for KS wfcs, OPENED

     INFO: Buffer for WFs, OPENED

     INFO: Buffer for WFs ALL-k, OPENED

     INFO: NO ROTATION, using the canonical KS manifold


     INFO: Minimizing orbitals DEFINED


     INFO: PREPARING THE KCW CALCULATION ...

     INFO: Compute Wannier-orbital Densities ...

        ==============================================================================
        iq =     1
        The Wannier density at  q =    0.0000000   0.0000000   0.0000000  [Cart ]
        The Wannier density at  q =    0.0000000   0.0000000   0.0000000  [Cryst]
        ==============================================================================

        The map (iq,ik) --> ip + G      (  1  1  )        1        +  0.0000  0.0000  0.0000 [Cryst]
 
        INFO: Map k+q -> p in 1BZ DONE  

        INFO: rho_q(r) DONE 

     INFO: Orbital Self-Hartree (SH)
     orb     1     SH   0.598207
     orb     2     SH   0.497625
     orb     3     SH   0.545630
     orb     4     SH   0.546121
     orb     5     SH   0.037053
     orb     6     SH   0.027350
     orb     7     SH   0.010821
     orb     8     SH   0.011616

     INFO: PREPARING THE KCW CALCULATION ... DONE


 
     KCW          :      1.17s CPU      1.44s WALL

     INITIALIZATION: 
     map          :      0.00s CPU      0.00s WALL (       1 calls)
     rho_of_q     :      0.08s CPU      0.09s WALL (       1 calls)
 
     init_vloc    :      0.22s CPU      0.23s WALL (       1 calls)
     init_us_1    :      0.00s CPU      0.00s WALL (       1 calls)
 
 
 
 
 
     h_psi        :      0.06s CPU      0.07s WALL (       1 calls)
 
     h_psi        :      0.06s CPU      0.07s WALL (       1 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (       1 calls)
 
 
 
      General routines
     calbec       :      0.00s CPU      0.00s WALL (       1 calls)
     fft          :      0.15s CPU      0.16s WALL (      18 calls)
     ffts         :      0.26s CPU      0.28s WALL (      56 calls)
     fftw         :      0.09s CPU      0.10s WALL (      32 calls)
     davcio       :      0.00s CPU      0.02s WALL (       9 calls)
 
 
     KCW          :      1.17s CPU      1.44s WALL

 
   This run was terminated on:  13:10:23   2Sep2022            

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