### Running on host: pars22

     Program PWSCF v.6.4.1 starts on 21Apr2021 at  1:27: 7 

     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    16 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =      16
     Reading input from relax.C1PO3HH.in

     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) =  3
     Message from routine read_upf::
     Pseudo file O.pbe-n-kjpaw_psl.1.0.0.UPF has been fixed on the fly.
To avoid this message in the future, permanently fix 
 your pseudo files following these instructions: 
https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md
     Message from routine read_upf::
     Pseudo file P.pbe-n-rrkjus_psl.0.1.UPF has been fixed on the fly.
To avoid this message in the future, permanently fix 
 your pseudo files following these instructions: 
https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md
               file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s)  2S 2P renormalized
               file H.pbe-rrkjus.UPF: wavefunction(s)  1S renormalized
               file C.pbe-rrkjus.UPF: wavefunction(s)  2S 2P renormalized

     gamma-point specific algorithms are used

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     one sub-group per band group will be used
     scalapack distributed-memory algorithm (size of sub-group:  2*  2 procs)

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min        1995     797    197               268715    68030    8490
     Max        1998     802    202               268726    68036    8496
     Sum       31949   12785   3189              4299501  1088527  135883
 


     bravais-lattice index     =            1
     lattice parameter (alat)  =      28.3459  a.u.
     unit-cell volume          =   22775.6292 (a.u.)^3
     number of atoms/cell      =           10
     number of atomic types    =            4
     number of electrons       =        32.00
     number of Kohn-Sham states=           20
     kinetic-energy cutoff     =      50.0000  Ry
     charge density cutoff     =     500.0000  Ry
     convergence threshold     =      1.0E-07
     mixing beta               =       0.3000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)
     nstep                     =          250

     Assuming isolated system, Martyna-Tuckerman method


     celldm(1)=  28.345892  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:
     /net/terrace/home/matic/pw/pseudo/O.pbe-n-kjpaw_psl.1.0.0.UPF
     MD5 check sum: 381c433af9336e36536ca0a7928a2749
     Pseudo is Projector augmented-wave + core cor, Zval =  6.0
     Generated using "atomic" code by A. Dal Corso v.5.3.0 svn rev. 11974
     Shape of augmentation charge: PSQ
     Using radial grid of 1095 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for H  read from file:
     /net/terrace/home/matic/pw/pseudo/H.pbe-rrkjus.UPF
     MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563
     Pseudo is Ultrasoft, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1061 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   0
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 3 for C  read from file:
     /net/terrace/home/matic/pw/pseudo/C.pbe-rrkjus.UPF
     MD5 check sum: 00fb224312de0c5b6853bd333518df6f
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  627 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 4 for P  read from file:
     /net/terrace/home/matic/pw/pseudo/P.pbe-n-rrkjus_psl.0.1.UPF
     MD5 check sum: 9059c74eff0b4ddee7d8ea681845622a
     Pseudo is Ultrasoft + core correction, Zval =  5.0
     Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
     Using radial grid of 1147 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        O              6.00    15.99940     O ( 1.00)
        H              1.00     1.00794     H ( 1.00)
        C              4.00    12.01100     C ( 1.00)
        P              5.00    30.97380     P ( 1.00)

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           P   tau(   1) = (   0.0056500  -0.0078267   0.0069650  )
         2           O   tau(   2) = (   0.0446481  -0.0780882   0.0637638  )
         3           O   tau(   3) = (   0.0299520   0.0922087   0.0390107  )
         4           O   tau(   4) = (   0.0364111  -0.0121612  -0.0961978  )
         5           H   tau(   5) = (   0.0788469   0.0911246   0.0820434  )
         6           H   tau(   6) = (   0.0912851  -0.0466500  -0.1026483  )
         7           C   tau(   7) = (  -0.1133932  -0.0021715  -0.0042674  )
         8           H   tau(   8) = (  -0.1426660   0.0121169   0.0611757  )
         9           H   tau(   9) = (  -0.1378182  -0.0666443  -0.0286262  )
        10           H   tau(  10) = (  -0.1317779   0.0505256  -0.0515639  )

     number of k points=     1  Methfessel-Paxton smearing, width (Ry)=  0.0000
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:  2149751 G-vectors     FFT dimensions: ( 216, 216, 216)

     Smooth grid:   544264 G-vectors     FFT dimensions: ( 128, 128, 128)

     Estimated max dynamical RAM per process >     272.63 MB

     Estimated total dynamical RAM >       4.26 GB

     Initial potential from superposition of free atoms

     starting charge   31.51876, renormalised to   32.00000

     negative rho (up, down):  2.820E-03 0.000E+00
     Starting wfcs are   25 randomized atomic wfcs
     Checking if some PAW data can be deallocated... 

     total cpu time spent up to now is       11.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.0

     negative rho (up, down):  2.377E-03 0.000E+00

     total cpu time spent up to now is       17.5 secs

     total energy              =    -157.96466533 Ry
     Harris-Foulkes estimate   =    -159.05051129 Ry
     estimated scf accuracy    <       2.65240860 Ry

     iteration #  2     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.29E-03,  avg # of iterations =  1.0

     negative rho (up, down):  2.344E-03 0.000E+00

     total cpu time spent up to now is       23.2 secs

     total energy              =    -157.74334713 Ry
     Harris-Foulkes estimate   =    -158.14713251 Ry
     estimated scf accuracy    <       0.70413820 Ry

     iteration #  3     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.20E-03,  avg # of iterations =  5.0

     negative rho (up, down):  2.162E-03 0.000E+00

     total cpu time spent up to now is       29.4 secs

     total energy              =    -157.98840602 Ry
     Harris-Foulkes estimate   =    -158.06406286 Ry
     estimated scf accuracy    <       0.27722681 Ry

     iteration #  4     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.66E-04,  avg # of iterations =  1.0

     negative rho (up, down):  2.420E-03 0.000E+00

     total cpu time spent up to now is       35.0 secs

     total energy              =    -157.92415850 Ry
     Harris-Foulkes estimate   =    -158.00246822 Ry
     estimated scf accuracy    <       0.12020559 Ry

     iteration #  5     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.76E-04,  avg # of iterations =  6.0

     negative rho (up, down):  2.308E-03 0.000E+00

     total cpu time spent up to now is       41.5 secs

     total energy              =    -157.97515209 Ry
     Harris-Foulkes estimate   =    -158.05480402 Ry
     estimated scf accuracy    <       0.23144636 Ry

     iteration #  6     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.76E-04,  avg # of iterations =  1.0

     negative rho (up, down):  2.327E-03 0.000E+00

     total cpu time spent up to now is       47.3 secs

     total energy              =    -157.95464656 Ry
     Harris-Foulkes estimate   =    -157.98433438 Ry
     estimated scf accuracy    <       0.07849301 Ry

     iteration #  7     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.45E-04,  avg # of iterations =  3.0

     negative rho (up, down):  2.399E-03 0.000E+00

     total cpu time spent up to now is       53.3 secs

     total energy              =    -157.98316067 Ry
     Harris-Foulkes estimate   =    -157.98386153 Ry
     estimated scf accuracy    <       0.00195599 Ry

     iteration #  8     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     ethr =  6.11E-06,  avg # of iterations = 20.0

     negative rho (up, down):  2.522E-03 0.000E+00

     total cpu time spent up to now is       60.6 secs

     total energy              =    -157.98427835 Ry
     Harris-Foulkes estimate   =    -157.98445823 Ry
     estimated scf accuracy    <       0.00048293 Ry

     iteration #  9     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     ethr =  1.51E-06,  avg # of iterations = 20.0

     negative rho (up, down):  3.030E-03 0.000E+00

     total cpu time spent up to now is       67.5 secs

     total energy              =    -157.98423894 Ry
     Harris-Foulkes estimate   =    -157.98449470 Ry
     estimated scf accuracy    <       0.00042599 Ry

     iteration # 10     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     ethr =  1.33E-06,  avg # of iterations = 20.0

     negative rho (up, down):  3.153E-03 0.000E+00

     total cpu time spent up to now is       74.5 secs

     total energy              =    -157.98444915 Ry
     Harris-Foulkes estimate   =    -157.98450472 Ry
     estimated scf accuracy    <       0.00031489 Ry

     iteration # 11     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.84E-07,  avg # of iterations = 16.0

     negative rho (up, down):  3.329E-03 0.000E+00

     total cpu time spent up to now is       80.8 secs

     total energy              =    -157.98436304 Ry
     Harris-Foulkes estimate   =    -157.98445473 Ry
     estimated scf accuracy    <       0.00019675 Ry

     iteration # 12     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.15E-07,  avg # of iterations =  3.0

     negative rho (up, down):  3.323E-03 0.000E+00

     total cpu time spent up to now is       86.7 secs

     total energy              =    -157.98440801 Ry
     Harris-Foulkes estimate   =    -157.98440811 Ry
     estimated scf accuracy    <       0.00000095 Ry

     iteration # 13     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.98E-09,  avg # of iterations =  6.0

     negative rho (up, down):  3.279E-03 0.000E+00

     total cpu time spent up to now is       93.2 secs

     total energy              =    -157.98441128 Ry
     Harris-Foulkes estimate   =    -157.98441157 Ry
     estimated scf accuracy    <       0.00000047 Ry

     iteration # 14     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.47E-09,  avg # of iterations =  4.0

     negative rho (up, down):  3.311E-03 0.000E+00

     total cpu time spent up to now is       99.6 secs

     total energy              =    -157.98441147 Ry
     Harris-Foulkes estimate   =    -157.98441197 Ry
     estimated scf accuracy    <       0.00000190 Ry

     iteration # 15     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.47E-09,  avg # of iterations =  3.0

     negative rho (up, down):  3.316E-03 0.000E+00

     total cpu time spent up to now is      105.5 secs

     total energy              =    -157.98441122 Ry
     Harris-Foulkes estimate   =    -157.98441153 Ry
     estimated scf accuracy    <       0.00000074 Ry

     iteration # 16     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.47E-09,  avg # of iterations =  3.0

     negative rho (up, down):  3.307E-03 0.000E+00

     total cpu time spent up to now is      111.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 67942 PWs)   bands (ev):

   -27.0465 -25.9089 -23.9172 -18.5523 -15.4590 -13.6369 -11.5893 -11.0277
   -10.6249 -10.3683 -10.2609  -8.8185  -8.6886  -8.1450  -7.0072  -6.9111
    -1.0533  -0.2674  -0.1785   0.2092

     the Fermi energy is    -6.6047 ev

!    total energy              =    -157.98441138 Ry
     Harris-Foulkes estimate   =    -157.98441140 Ry
     estimated scf accuracy    <       0.00000002 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -626.84857626 Ry
     hartree contribution      =     318.78117411 Ry
     xc contribution           =     -35.55383292 Ry
     ewald contribution        =     214.40354366 Ry
     one-center paw contrib.   =     -28.76671998 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry

     convergence has been achieved in  16 iterations

     negative rho (up, down):  3.307E-03 0.000E+00

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  4   force =    -0.00393899    0.00229168   -0.00191704
     atom    2 type  1   force =     0.00295128   -0.00605650    0.00476956
     atom    3 type  1   force =     0.00330264    0.00433005    0.00284309
     atom    4 type  1   force =     0.00382220   -0.00165927   -0.00440776
     atom    5 type  2   force =    -0.00345518   -0.00086460   -0.00275354
     atom    6 type  2   force =    -0.00345939    0.00173557    0.00122881
     atom    7 type  3   force =     0.00077556    0.00009025   -0.00003758
     atom    8 type  2   force =     0.00009780   -0.00055204   -0.00164295
     atom    9 type  2   force =     0.00027899    0.00177570    0.00040088
     atom   10 type  2   force =    -0.00037490   -0.00109083    0.00151654

     Total force =     0.014646     Total SCF correction =     0.000460

     BFGS Geometry Optimization

     number of scf cycles    =   1
     number of bfgs steps    =   0

     energy   new            =    -157.9844113840 Ry

     new trust radius        =       0.0082546950 bohr
     new conv_thr            =       0.0000001000 Ry


ATOMIC_POSITIONS (angstrom)
P        0.082666153  -0.116188335   0.103460502
O        0.671283169  -1.174528672   0.958981165
O        0.451027809   1.385421491   0.586664372
O        0.548188608  -0.183295410  -1.445298964
H        1.180874601   1.366411654   1.229193715
H        1.367445799  -0.698832310  -1.539074220
C       -1.700486889  -0.032525239  -0.064030203
H       -2.139938459   0.181460817   0.916766520
H       -2.067125938  -0.998724225  -0.429180691
H       -1.976867210   0.757307087  -0.772656676



     Writing output data file pwscf.save/
     Message from routine punch:
     wavefunctions written to file
     NEW-OLD atomic charge density approx. for the potential

     negative rho (up, down):  3.478E-03 0.000E+00

     total cpu time spent up to now is      124.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  5.0

     negative rho (up, down):  3.419E-03 0.000E+00

     total cpu time spent up to now is      130.9 secs

     total energy              =    -157.98442622 Ry
     Harris-Foulkes estimate   =    -157.98437434 Ry
     estimated scf accuracy    <       0.00009421 Ry

     iteration #  2     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.94E-07,  avg # of iterations =  2.0

     negative rho (up, down):  3.351E-03 0.000E+00

     total cpu time spent up to now is      136.8 secs

     total energy              =    -157.98441978 Ry
     Harris-Foulkes estimate   =    -157.98443444 Ry
     estimated scf accuracy    <       0.00002637 Ry

     iteration #  3     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.24E-08,  avg # of iterations =  4.0

     negative rho (up, down):  3.349E-03 0.000E+00

     total cpu time spent up to now is      143.2 secs

     total energy              =    -157.98443312 Ry
     Harris-Foulkes estimate   =    -157.98443556 Ry
     estimated scf accuracy    <       0.00001326 Ry

     iteration #  4     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.14E-08,  avg # of iterations =  1.0

     negative rho (up, down):  3.317E-03 0.000E+00

     total cpu time spent up to now is      149.3 secs

     total energy              =    -157.98442725 Ry
     Harris-Foulkes estimate   =    -157.98443343 Ry
     estimated scf accuracy    <       0.00000844 Ry

     iteration #  5     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.64E-08,  avg # of iterations =  5.0

     negative rho (up, down):  3.319E-03 0.000E+00

     total cpu time spent up to now is      155.8 secs

     total energy              =    -157.98443041 Ry
     Harris-Foulkes estimate   =    -157.98443708 Ry
     estimated scf accuracy    <       0.00001981 Ry

     iteration #  6     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.64E-08,  avg # of iterations =  4.0

     negative rho (up, down):  3.312E-03 0.000E+00

     total cpu time spent up to now is      162.1 secs

     total energy              =    -157.98443219 Ry
     Harris-Foulkes estimate   =    -157.98443219 Ry
     estimated scf accuracy    <       0.00000216 Ry

     iteration #  7     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.76E-09,  avg # of iterations =  3.0

     negative rho (up, down):  3.306E-03 0.000E+00

     total cpu time spent up to now is      168.3 secs

     total energy              =    -157.98443170 Ry
     Harris-Foulkes estimate   =    -157.98443245 Ry
     estimated scf accuracy    <       0.00000159 Ry

     iteration #  8     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.96E-09,  avg # of iterations =  4.0

     negative rho (up, down):  3.305E-03 0.000E+00

     total cpu time spent up to now is      174.8 secs

     total energy              =    -157.98443220 Ry
     Harris-Foulkes estimate   =    -157.98443224 Ry
     estimated scf accuracy    <       0.00000023 Ry

     iteration #  9     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.27E-10,  avg # of iterations =  3.0

     negative rho (up, down):  3.303E-03 0.000E+00

     total cpu time spent up to now is      181.2 secs

     total energy              =    -157.98443211 Ry
     Harris-Foulkes estimate   =    -157.98443223 Ry
     estimated scf accuracy    <       0.00000018 Ry

     iteration # 10     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.64E-10,  avg # of iterations =  4.0

     negative rho (up, down):  3.303E-03 0.000E+00

     total cpu time spent up to now is      188.0 secs

     total energy              =    -157.98443218 Ry
     Harris-Foulkes estimate   =    -157.98443222 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration # 11     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.25E-10,  avg # of iterations =  1.0

     negative rho (up, down):  3.302E-03 0.000E+00

     total cpu time spent up to now is      194.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 67942 PWs)   bands (ev):

   -27.0449 -25.9288 -23.8640 -18.5908 -15.4817 -13.6554 -11.6087 -11.0283
   -10.6453 -10.3947 -10.2603  -8.8239  -8.6878  -8.1492  -6.9810  -6.8863
    -1.0457  -0.2523  -0.1785   0.2087

     the Fermi energy is    -6.6047 ev

!    total energy              =    -157.98443215 Ry
     Harris-Foulkes estimate   =    -157.98443218 Ry
     estimated scf accuracy    <       0.00000003 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -626.44807995 Ry
     hartree contribution      =     318.57447806 Ry
     xc contribution           =     -35.55057286 Ry
     ewald contribution        =     214.20645918 Ry
     one-center paw contrib.   =     -28.76671658 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry

     convergence has been achieved in  11 iterations

     negative rho (up, down):  3.302E-03 0.000E+00

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  4   force =     0.00631556   -0.00595215    0.00505407
     atom    2 type  1   force =    -0.00306107    0.00426760   -0.00352499
     atom    3 type  1   force =    -0.00452762    0.00152781   -0.00431698
     atom    4 type  1   force =    -0.00487025    0.00345105   -0.00056483
     atom    5 type  2   force =     0.00306136   -0.00113680    0.00297307
     atom    6 type  2   force =     0.00365726   -0.00278686    0.00055220
     atom    7 type  3   force =    -0.00012767    0.00045280   -0.00023017
     atom    8 type  2   force =    -0.00001382   -0.00038386   -0.00077311
     atom    9 type  2   force =     0.00018890    0.00084600    0.00006494
     atom   10 type  2   force =    -0.00062264   -0.00028559    0.00076580

     Total force =     0.016188     Total SCF correction =     0.000247

     number of scf cycles    =   2
     number of bfgs steps    =   1

     energy   old            =    -157.9844113840 Ry
     energy   new            =    -157.9844321510 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0047229568 bohr
     new conv_thr            =       0.0000000010 Ry


ATOMIC_POSITIONS (angstrom)
P        0.084149842  -0.117720105   0.104763865
O        0.670661936  -1.173845004   0.958394572
O        0.450009128   1.386276685   0.585664348
O        0.547118166  -0.182438342  -1.445878808
H        1.181448581   1.365996768   1.229807691
H        1.368194292  -0.699487260  -1.538796710
C       -1.700451507  -0.032383858  -0.064101293
H       -2.139933328   0.181296290   0.916385266
H       -2.067044285  -0.998309107  -0.429123971
H       -1.977085181   0.757120792  -0.772289441



     Writing output data file pwscf.save/
     Message from routine punch:
     wavefunctions written to file
     NEW-OLD atomic charge density approx. for the potential

     negative rho (up, down):  3.303E-03 0.000E+00

     total cpu time spent up to now is      206.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  4.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  7.83E-08,  avg # of iterations =  2.0

     negative rho (up, down):  3.301E-03 0.000E+00

     total cpu time spent up to now is      215.7 secs

     total energy              =    -157.98449140 Ry
     Harris-Foulkes estimate   =    -157.98435614 Ry
     estimated scf accuracy    <       0.00002658 Ry

     iteration #  2     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.31E-08,  avg # of iterations =  1.0

     negative rho (up, down):  3.301E-03 0.000E+00

     total cpu time spent up to now is      221.4 secs

     total energy              =    -157.98448845 Ry
     Harris-Foulkes estimate   =    -157.98449289 Ry
     estimated scf accuracy    <       0.00000797 Ry

     iteration #  3     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.49E-08,  avg # of iterations =  4.0

     negative rho (up, down):  3.301E-03 0.000E+00

     total cpu time spent up to now is      227.6 secs

     total energy              =    -157.98449660 Ry
     Harris-Foulkes estimate   =    -157.98449391 Ry
     estimated scf accuracy    <       0.00000612 Ry

     iteration #  4     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.91E-08,  avg # of iterations =  1.0

     negative rho (up, down):  3.302E-03 0.000E+00

     total cpu time spent up to now is      233.4 secs

     total energy              =    -157.98449050 Ry
     Harris-Foulkes estimate   =    -157.98449691 Ry
     estimated scf accuracy    <       0.00001248 Ry

     iteration #  5     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.91E-08,  avg # of iterations =  3.0

     negative rho (up, down):  3.302E-03 0.000E+00

     total cpu time spent up to now is      239.6 secs

     total energy              =    -157.98449218 Ry
     Harris-Foulkes estimate   =    -157.98449228 Ry
     estimated scf accuracy    <       0.00000031 Ry

     iteration #  6     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.62E-10,  avg # of iterations =  4.0

     negative rho (up, down):  3.302E-03 0.000E+00

     total cpu time spent up to now is      245.9 secs

     total energy              =    -157.98449228 Ry
     Harris-Foulkes estimate   =    -157.98449231 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration #  7     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.21E-10,  avg # of iterations =  4.0

     negative rho (up, down):  3.302E-03 0.000E+00

     total cpu time spent up to now is      252.1 secs

     total energy              =    -157.98449228 Ry
     Harris-Foulkes estimate   =    -157.98449231 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  8     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.03E-10,  avg # of iterations =  4.0

     negative rho (up, down):  3.302E-03 0.000E+00

     total cpu time spent up to now is      258.4 secs

     total energy              =    -157.98449230 Ry
     Harris-Foulkes estimate   =    -157.98449231 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  9     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.19E-10,  avg # of iterations =  1.0

     negative rho (up, down):  3.302E-03 0.000E+00

     total cpu time spent up to now is      264.4 secs

     total energy              =    -157.98449229 Ry
     Harris-Foulkes estimate   =    -157.98449230 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 10     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.72E-11,  avg # of iterations =  3.0

     negative rho (up, down):  3.302E-03 0.000E+00

     total cpu time spent up to now is      270.8 secs

     total energy              =    -157.98449230 Ry
     Harris-Foulkes estimate   =    -157.98449230 Ry
     estimated scf accuracy    <          3.1E-09 Ry

     iteration # 11     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.79E-12,  avg # of iterations =  2.0

     negative rho (up, down):  3.302E-03 0.000E+00

     total cpu time spent up to now is      277.0 secs

     total energy              =    -157.98449230 Ry
     Harris-Foulkes estimate   =    -157.98449230 Ry
     estimated scf accuracy    <          2.6E-09 Ry

     iteration # 12     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.04E-12,  avg # of iterations =  3.0

     negative rho (up, down):  3.302E-03 0.000E+00

     total cpu time spent up to now is      283.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 67942 PWs)   bands (ev):

   -27.0322 -25.9088 -23.9073 -18.5745 -15.4581 -13.6254 -11.6064 -11.0260
   -10.6384 -10.3831 -10.2617  -8.8139  -8.7026  -8.1412  -7.0089  -6.9147
    -1.0504  -0.2586  -0.1785   0.2085

     the Fermi energy is    -6.6017 ev

!    total energy              =    -157.98449230 Ry
     Harris-Foulkes estimate   =    -157.98449230 Ry
     estimated scf accuracy    <          7.6E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -626.45238507 Ry
     hartree contribution      =     318.57797600 Ry
     xc contribution           =     -35.54936541 Ry
     ewald contribution        =     214.20613078 Ry
     one-center paw contrib.   =     -28.76684860 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry

     convergence has been achieved in  12 iterations

     negative rho (up, down):  3.302E-03 0.000E+00

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  4   force =     0.00086997    0.00099399   -0.00074274
     atom    2 type  1   force =     0.00015255   -0.00070995    0.00056411
     atom    3 type  1   force =    -0.00077041    0.00016455   -0.00108830
     atom    4 type  1   force =    -0.00082178    0.00059173    0.00017425
     atom    5 type  2   force =    -0.00001177   -0.00060446    0.00028835
     atom    6 type  2   force =     0.00026261   -0.00055791    0.00053429
     atom    7 type  3   force =     0.00105044   -0.00022262    0.00034618
     atom    8 type  2   force =    -0.00024560   -0.00028115   -0.00039070
     atom    9 type  2   force =    -0.00003936    0.00050738   -0.00009553
     atom   10 type  2   force =    -0.00044665    0.00011844    0.00041010

     Total force =     0.003055     Total SCF correction =     0.000030

     number of scf cycles    =   3
     number of bfgs steps    =   2

     energy   old            =    -157.9844321510 Ry
     energy   new            =    -157.9844922981 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0015718611 bohr
     new conv_thr            =       0.0000000010 Ry


ATOMIC_POSITIONS (angstrom)
P        0.084703880  -0.117265005   0.104434365
O        0.670735464  -1.174266533   0.958725246
O        0.449540860   1.386500995   0.585014510
O        0.546624227  -0.182060103  -1.445892575
H        1.181442278   1.365613564   1.229981420
H        1.368355221  -0.699828539  -1.538459044
C       -1.699853706  -0.032494402  -0.063915379
H       -2.140068064   0.181118362   0.916112865
H       -2.067055362  -0.997967118  -0.429166682
H       -1.977357155   0.757155638  -0.772009207



     Writing output data file pwscf.save/
     Message from routine punch:
     wavefunctions written to file
     NEW-OLD atomic charge density approx. for the potential

     negative rho (up, down):  3.313E-03 0.000E+00

     total cpu time spent up to now is      295.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.16E-08,  avg # of iterations =  4.0

     negative rho (up, down):  3.309E-03 0.000E+00

     total cpu time spent up to now is      305.0 secs

     total energy              =    -157.98449610 Ry
     Harris-Foulkes estimate   =    -157.98438445 Ry
     estimated scf accuracy    <       0.00000404 Ry

     iteration #  2     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.26E-08,  avg # of iterations =  1.0

     negative rho (up, down):  3.304E-03 0.000E+00

     total cpu time spent up to now is      310.8 secs

     total energy              =    -157.98449565 Ry
     Harris-Foulkes estimate   =    -157.98449631 Ry
     estimated scf accuracy    <       0.00000114 Ry

     iteration #  3     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.56E-09,  avg # of iterations =  4.0

     negative rho (up, down):  3.304E-03 0.000E+00

     total cpu time spent up to now is      317.0 secs

     total energy              =    -157.98449632 Ry
     Harris-Foulkes estimate   =    -157.98449656 Ry
     estimated scf accuracy    <       0.00000088 Ry

     iteration #  4     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.74E-09,  avg # of iterations =  1.0

     negative rho (up, down):  3.302E-03 0.000E+00

     total cpu time spent up to now is      322.8 secs

     total energy              =    -157.98449609 Ry
     Harris-Foulkes estimate   =    -157.98449635 Ry
     estimated scf accuracy    <       0.00000042 Ry

     iteration #  5     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.32E-09,  avg # of iterations =  4.0

     negative rho (up, down):  3.302E-03 0.000E+00

     total cpu time spent up to now is      329.2 secs

     total energy              =    -157.98449631 Ry
     Harris-Foulkes estimate   =    -157.98449646 Ry
     estimated scf accuracy    <       0.00000046 Ry

     iteration #  6     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.32E-09,  avg # of iterations =  1.0

     negative rho (up, down):  3.301E-03 0.000E+00

     total cpu time spent up to now is      335.1 secs

     total energy              =    -157.98449621 Ry
     Harris-Foulkes estimate   =    -157.98449632 Ry
     estimated scf accuracy    <       0.00000017 Ry

     iteration #  7     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.33E-10,  avg # of iterations =  4.0

     negative rho (up, down):  3.301E-03 0.000E+00

     total cpu time spent up to now is      341.5 secs

     total energy              =    -157.98449632 Ry
     Harris-Foulkes estimate   =    -157.98449637 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration #  8     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.04E-10,  avg # of iterations =  1.0

     negative rho (up, down):  3.301E-03 0.000E+00

     total cpu time spent up to now is      347.5 secs

     total energy              =    -157.98449630 Ry
     Harris-Foulkes estimate   =    -157.98449633 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  9     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.92E-10,  avg # of iterations =  3.0

     negative rho (up, down):  3.301E-03 0.000E+00

     total cpu time spent up to now is      353.9 secs

     total energy              =    -157.98449633 Ry
     Harris-Foulkes estimate   =    -157.98449633 Ry
     estimated scf accuracy    <          5.7E-09 Ry

     iteration # 10     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.79E-11,  avg # of iterations =  2.0

     negative rho (up, down):  3.301E-03 0.000E+00

     total cpu time spent up to now is      360.3 secs

     total energy              =    -157.98449633 Ry
     Harris-Foulkes estimate   =    -157.98449633 Ry
     estimated scf accuracy    <          6.4E-09 Ry

     iteration # 11     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.79E-11,  avg # of iterations =  2.0

     negative rho (up, down):  3.301E-03 0.000E+00

     total cpu time spent up to now is      366.5 secs

     total energy              =    -157.98449633 Ry
     Harris-Foulkes estimate   =    -157.98449633 Ry
     estimated scf accuracy    <          1.8E-09 Ry

     iteration # 12     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.61E-12,  avg # of iterations =  3.0

     negative rho (up, down):  3.301E-03 0.000E+00

     total cpu time spent up to now is      372.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 67942 PWs)   bands (ev):

   -27.0353 -25.9106 -23.8998 -18.5712 -15.4567 -13.6237 -11.6088 -11.0288
   -10.6367 -10.3797 -10.2645  -8.8159  -8.7014  -8.1444  -7.0050  -6.9124
    -1.0531  -0.2621  -0.1794   0.2083

     the Fermi energy is    -6.6026 ev

!    total energy              =    -157.98449633 Ry
     Harris-Foulkes estimate   =    -157.98449633 Ry
     estimated scf accuracy    <          2.0E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -626.44428511 Ry
     hartree contribution      =     318.57356879 Ry
     xc contribution           =     -35.54772297 Ry
     ewald contribution        =     214.20082885 Ry
     one-center paw contrib.   =     -28.76688589 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry

     convergence has been achieved in  12 iterations

     negative rho (up, down):  3.301E-03 0.000E+00

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  4   force =     0.00045304   -0.00073465    0.00060524
     atom    2 type  1   force =    -0.00025274    0.00067120   -0.00049661
     atom    3 type  1   force =     0.00088887    0.00047220    0.00030800
     atom    4 type  1   force =     0.00101568   -0.00043009   -0.00044686
     atom    5 type  2   force =    -0.00122065   -0.00041894   -0.00076215
     atom    6 type  2   force =    -0.00109736    0.00031581    0.00055686
     atom    7 type  3   force =     0.00061058    0.00014197   -0.00002354
     atom    8 type  2   force =    -0.00016595   -0.00026935   -0.00016603
     atom    9 type  2   force =     0.00003500    0.00031448   -0.00013687
     atom   10 type  2   force =    -0.00026648   -0.00006263    0.00056196

     Total force =     0.003048     Total SCF correction =     0.000022

     number of scf cycles    =   4
     number of bfgs steps    =   3

     energy   old            =    -157.9844922981 Ry
     energy   new            =    -157.9844963273 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0013826926 bohr
     new conv_thr            =       0.0000000010 Ry


ATOMIC_POSITIONS (angstrom)
P        0.085260142  -0.117352313   0.104535064
O        0.670670364  -1.174253359   0.958726060
O        0.449633074   1.386913358   0.584741537
O        0.546758553  -0.181999269  -1.446156732
H        1.180900789   1.365176429   1.229755428
H        1.367975035  -0.699908020  -1.537991719
C       -1.699220058  -0.032492744  -0.063816859
H       -2.140220313   0.180882674   0.915847057
H       -2.067041104  -0.997592331  -0.429246172
H       -1.977648838   0.757132433  -0.771568144



     Writing output data file pwscf.save/
     Message from routine punch:
     wavefunctions written to file
     NEW-OLD atomic charge density approx. for the potential

     negative rho (up, down):  3.342E-03 0.000E+00

     total cpu time spent up to now is      385.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  3.28E-09,  avg # of iterations =  4.0

     negative rho (up, down):  3.329E-03 0.000E+00

     total cpu time spent up to now is      394.7 secs

     total energy              =    -157.98450067 Ry
     Harris-Foulkes estimate   =    -157.98447087 Ry
     estimated scf accuracy    <       0.00000119 Ry

     iteration #  2     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.72E-09,  avg # of iterations =  2.0

     negative rho (up, down):  3.315E-03 0.000E+00

     total cpu time spent up to now is      400.5 secs

     total energy              =    -157.98450066 Ry
     Harris-Foulkes estimate   =    -157.98450076 Ry
     estimated scf accuracy    <       0.00000029 Ry

     iteration #  3     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.14E-10,  avg # of iterations =  4.0

     negative rho (up, down):  3.310E-03 0.000E+00

     total cpu time spent up to now is      406.5 secs

     total energy              =    -157.98450071 Ry
     Harris-Foulkes estimate   =    -157.98450073 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  4     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.27E-10,  avg # of iterations =  3.0

     negative rho (up, down):  3.305E-03 0.000E+00

     total cpu time spent up to now is      412.6 secs

     total energy              =    -157.98450072 Ry
     Harris-Foulkes estimate   =    -157.98450072 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  5     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.41E-11,  avg # of iterations =  3.0

     negative rho (up, down):  3.302E-03 0.000E+00

     total cpu time spent up to now is      418.6 secs

     total energy              =    -157.98450072 Ry
     Harris-Foulkes estimate   =    -157.98450072 Ry
     estimated scf accuracy    <          5.7E-09 Ry

     iteration #  6     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.79E-11,  avg # of iterations =  4.0

     negative rho (up, down):  3.301E-03 0.000E+00

     total cpu time spent up to now is      424.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 67942 PWs)   bands (ev):

   -27.0374 -25.9133 -23.9069 -18.5699 -15.4562 -13.6216 -11.6107 -11.0306
   -10.6358 -10.3774 -10.2661  -8.8159  -8.7053  -8.1449  -7.0097  -6.9178
    -1.0523  -0.2604  -0.1788   0.2083

     the Fermi energy is    -6.6031 ev

!    total energy              =    -157.98450072 Ry
     Harris-Foulkes estimate   =    -157.98450072 Ry
     estimated scf accuracy    <          5.7E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -626.45599630 Ry
     hartree contribution      =     318.57820545 Ry
     xc contribution           =     -35.54870019 Ry
     ewald contribution        =     214.20890305 Ry
     one-center paw contrib.   =     -28.76691273 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry

     convergence has been achieved in   6 iterations

     negative rho (up, down):  3.301E-03 0.000E+00

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  4   force =    -0.00037654    0.00014515   -0.00014595
     atom    2 type  1   force =     0.00019385    0.00023478   -0.00009513
     atom    3 type  1   force =     0.00045233    0.00004399   -0.00018004
     atom    4 type  1   force =     0.00046448   -0.00010973    0.00001527
     atom    5 type  2   force =    -0.00055954   -0.00024365   -0.00016492
     atom    6 type  2   force =    -0.00036079   -0.00012383    0.00031215
     atom    7 type  3   force =     0.00022852    0.00015452   -0.00006606
     atom    8 type  2   force =    -0.00006193   -0.00026179   -0.00000832
     atom    9 type  2   force =     0.00011140    0.00017571   -0.00017448
     atom   10 type  2   force =    -0.00009179   -0.00001516    0.00050749

     Total force =     0.001374     Total SCF correction =     0.000054

     bfgs converged in   5 scf cycles and   4 bfgs steps
     (criteria: energy <  1.0E-04 Ry, force <  1.0E-03 Ry/Bohr)

     End of BFGS Geometry Optimization

     Final energy   =    -157.9845007233 Ry
Begin final coordinates

ATOMIC_POSITIONS (angstrom)
P        0.085260142  -0.117352313   0.104535064
O        0.670670364  -1.174253359   0.958726060
O        0.449633074   1.386913358   0.584741537
O        0.546758553  -0.181999269  -1.446156732
H        1.180900789   1.365176429   1.229755428
H        1.367975035  -0.699908020  -1.537991719
C       -1.699220058  -0.032492744  -0.063816859
H       -2.140220313   0.180882674   0.915847057
H       -2.067041104  -0.997592331  -0.429246172
H       -1.977648838   0.757132433  -0.771568144
End final coordinates



     Writing output data file pwscf.save/
 
     init_run     :      8.02s CPU      8.48s WALL (       1 calls)
     electrons    :    312.39s CPU    363.87s WALL (       5 calls)
     update_pot   :     17.22s CPU     17.69s WALL (       4 calls)
     forces       :     27.47s CPU     29.85s WALL (       5 calls)

     Called by init_run:
     wfcinit      :      0.34s CPU      0.36s WALL (       1 calls)
     potinit      :      2.26s CPU      2.35s WALL (       1 calls)
     hinit0       :      2.62s CPU      2.69s WALL (       1 calls)

     Called by electrons:
     c_bands      :     50.52s CPU     51.87s WALL (      60 calls)
     sum_band     :     95.73s CPU    118.48s WALL (      60 calls)
     v_of_rho     :     80.34s CPU     87.12s WALL (      62 calls)
     newd         :     70.35s CPU     91.10s WALL (      62 calls)
     PAW_pot      :      3.02s CPU      3.03s WALL (      66 calls)
     mix_rho      :     12.81s CPU     13.36s WALL (      60 calls)

     Called by c_bands:
     init_us_2    :      0.67s CPU      0.66s WALL (     125 calls)
     regterg      :     49.36s CPU     50.69s WALL (      60 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      64 calls)
     addusdens    :     78.12s CPU    100.23s WALL (      60 calls)

     Called by *egterg:
     h_psi        :     43.06s CPU     44.35s WALL (     303 calls)
     s_psi        :      0.88s CPU      0.90s WALL (     303 calls)
     g_psi        :      0.16s CPU      0.16s WALL (     242 calls)
     rdiaghg      :      0.83s CPU      0.88s WALL (     295 calls)

     Called by h_psi:
     h_psi:pot    :     42.89s CPU     44.16s WALL (     303 calls)
     h_psi:calbec :      1.02s CPU      1.06s WALL (     303 calls)
     vloc_psi     :     40.95s CPU     42.21s WALL (     303 calls)
     add_vuspsi   :      0.91s CPU      0.88s WALL (     303 calls)

     General routines
     calbec       :      1.39s CPU      1.43s WALL (     387 calls)
     fft          :     87.61s CPU     94.09s WALL (     729 calls)
     ffts         :      2.24s CPU      2.38s WALL (     122 calls)
     fftw         :     31.51s CPU     32.90s WALL (    4310 calls)
     interpolate  :      7.85s CPU      8.29s WALL (      62 calls)
     davcio       :      0.00s CPU      0.01s WALL (       4 calls)
 
     Parallel routines
     fft_scatt_xy :     17.17s CPU     17.58s WALL (    5161 calls)
     fft_scatt_yz :     44.60s CPU     50.74s WALL (    5161 calls)
 
     PWSCF        :   6m12.80s CPU   7m11.18s WALL

 
   This run was terminated on:   1:34:18  21Apr2021            

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