
     Program PWSCF v.6.2 (svn rev. 14022:14024M) starts on  4Dec2017 at 12:52:54 

     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

     Serial version
     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) =  3
               file N.pbe-kjpaw.UPF: wavefunction(s)  2P renormalized

     gamma-point specific algorithms are used

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2449    2449    609                91047    91047   11363



     bravais-lattice index     =            1
     lattice parameter (alat)  =      16.0000  a.u.
     unit-cell volume          =    4096.0000 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            2
     number of electrons       =         8.00
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     120.0000  Ry
     convergence threshold     =      1.0E-07
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA PW PBX PBC ( 1  4  3  4 0 0)
     nstep                     =           50

     Assuming isolated system, Martyna-Tuckerman method


     celldm(1)=  16.000000  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 N  read from file:
     /home/giannozz/trunk/espresso/pseudo/N.pbe-kjpaw.UPF
     MD5 check sum: 784def1e20c8513c628b118ec611e520
     Pseudo is Projector augmented-wave + core cor, Zval =  5.0
     Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
     Shape of augmentation charge: BESSEL
     Using radial grid of 1085 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:
     /home/giannozz/trunk/espresso/pseudo/H.pbe-kjpaw.UPF
     MD5 check sum: b6732a8c2b51919c45a22ac3ed50cb01
     Pseudo is Projector augmented-wave, Zval =  1.0
     Generated using "atomic" code by A. Dal Corso (espresso distribution)
     Shape of augmentation charge: PSQ
     Using radial grid of  929 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   0
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        N              5.00     1.00000     N ( 1.00)
        H              1.00     1.00000     H ( 1.00)

     24 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           N   tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           H   tau(   2) = (   0.0625000   0.0625000   0.0625000  )
         3           H   tau(   3) = (  -0.0625000  -0.0625000   0.0625000  )
         4           H   tau(   4) = (  -0.0625000   0.0625000  -0.0625000  )
         5           H   tau(   5) = (   0.0625000  -0.0625000  -0.0625000  )

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

     Dense  grid:    45524 G-vectors     FFT dimensions: (  60,  60,  60)

     Estimated max dynamical RAM per process >      77.76 MB

     Check: negative/imaginary core charge=   -0.000003    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.004479

     starting charge    8.99996, renormalised to    8.00000

     negative rho (up, down):  3.982E-03 0.000E+00
     Starting wfc are    8 randomized atomic wfcs

     total cpu time spent up to now is        2.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

     negative rho (up, down):  1.063E-02 0.000E+00

     total cpu time spent up to now is        3.6 secs

     total energy              =     -31.58457132 Ry
     Harris-Foulkes estimate   =     -33.29687534 Ry
     estimated scf accuracy    <       2.33178440 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

     negative rho (up, down):  1.499E-02 0.000E+00

     total cpu time spent up to now is        4.9 secs

     total energy              =     -32.20808418 Ry
     Harris-Foulkes estimate   =     -32.59332730 Ry
     estimated scf accuracy    <       0.72631330 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.08E-03,  avg # of iterations =  2.0

     negative rho (up, down):  2.370E-02 0.000E+00

     total cpu time spent up to now is        6.0 secs

     total energy              =     -32.34052310 Ry
     Harris-Foulkes estimate   =     -32.34773248 Ry
     estimated scf accuracy    <       0.01414805 Ry

     iteration #  4     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.77E-04,  avg # of iterations =  5.0

     negative rho (up, down):  2.046E-02 0.000E+00

     total cpu time spent up to now is        7.3 secs

     total energy              =     -32.34496621 Ry
     Harris-Foulkes estimate   =     -32.34614216 Ry
     estimated scf accuracy    <       0.00247690 Ry

     iteration #  5     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.10E-05,  avg # of iterations =  3.0

     negative rho (up, down):  2.074E-02 0.000E+00

     total cpu time spent up to now is        8.4 secs

     total energy              =     -32.34509127 Ry
     Harris-Foulkes estimate   =     -32.34510130 Ry
     estimated scf accuracy    <       0.00004014 Ry

     iteration #  6     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.02E-07,  avg # of iterations =  3.0

     negative rho (up, down):  2.094E-02 0.000E+00

     total cpu time spent up to now is        9.6 secs

     total energy              =     -32.34509769 Ry
     Harris-Foulkes estimate   =     -32.34512657 Ry
     estimated scf accuracy    <       0.00006965 Ry

     iteration #  7     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.02E-07,  avg # of iterations =  2.0

     negative rho (up, down):  2.095E-02 0.000E+00

     total cpu time spent up to now is       10.8 secs

     total energy              =     -32.34510262 Ry
     Harris-Foulkes estimate   =     -32.34510291 Ry
     estimated scf accuracy    <       0.00000090 Ry

     iteration #  8     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.12E-08,  avg # of iterations =  2.0

     negative rho (up, down):  2.096E-02 0.000E+00

     total cpu time spent up to now is       12.0 secs

     total energy              =     -32.34510268 Ry
     Harris-Foulkes estimate   =     -32.34510273 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  9     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.48E-09,  avg # of iterations =  2.0

     negative rho (up, down):  2.095E-02 0.000E+00

     total cpu time spent up to now is       13.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  5682 PWs)   bands (ev):

   -33.6590 -22.4018 -22.4018 -22.4018  -6.6387  -4.2201  -4.2201  -4.2201

     highest occupied, lowest unoccupied level (ev):   -22.4018   -6.6387

!    total energy              =     -32.34510271 Ry
     Harris-Foulkes estimate   =     -32.34510271 Ry
     estimated scf accuracy    <          7.4E-09 Ry

     total all-electron energy =      -113.643904 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -82.06429888 Ry
     hartree contribution      =      38.91306352 Ry
     xc contribution           =      -8.21194813 Ry
     ewald contribution        =      27.33665145 Ry
     one-center paw contrib.   =      -8.31857065 Ry

     convergence has been achieved in   9 iterations

     negative rho (up, down):  2.095E-02 0.000E+00

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.15442443    0.15442443    0.15442443
     atom    3 type  2   force =    -0.15442443   -0.15442443    0.15442443
     atom    4 type  2   force =    -0.15442443    0.15442443   -0.15442443
     atom    5 type  2   force =     0.15442443   -0.15442443   -0.15442443

     Total force =     0.534942     Total SCF correction =     0.000031

     BFGS Geometry Optimization

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

     energy   new            =     -32.3451027081 Ry

     new trust radius        =       0.2674709619 bohr
     new conv_thr            =       0.0000001000 Ry


ATOMIC_POSITIONS (bohr)
N        0.000000000   0.000000000   0.000000000    0   0   0
H        1.154424432   1.154424432   1.154424432
H       -1.154424432  -1.154424432   1.154424432
H       -1.154424432   1.154424432  -1.154424432
H        1.154424432  -1.154424432  -1.154424432



     Writing output data file NH4+.save
     Check: negative starting charge=   -0.004479
     NEW-OLD atomic charge density approx. for the potential

     Check: negative/imaginary core charge=   -0.000003    0.000000
     Check: negative starting charge=   -0.004240

     negative rho (up, down):  1.242E-02 0.000E+00

     total cpu time spent up to now is       15.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations = 13.0

     negative rho (up, down):  1.313E-02 0.000E+00

     total cpu time spent up to now is       17.0 secs

     total energy              =     -32.40859501 Ry
     Harris-Foulkes estimate   =     -32.47421608 Ry
     estimated scf accuracy    <       0.10168075 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.27E-03,  avg # of iterations =  2.0

     negative rho (up, down):  1.345E-02 0.000E+00

     total cpu time spent up to now is       18.2 secs

     total energy              =     -32.43491739 Ry
     Harris-Foulkes estimate   =     -32.46877962 Ry
     estimated scf accuracy    <       0.06837075 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.55E-04,  avg # of iterations =  1.0

     negative rho (up, down):  1.484E-02 0.000E+00

     total cpu time spent up to now is       19.3 secs

     total energy              =     -32.44809566 Ry
     Harris-Foulkes estimate   =     -32.44801182 Ry
     estimated scf accuracy    <       0.00033731 Ry

     iteration #  4     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.22E-06,  avg # of iterations =  3.0

     negative rho (up, down):  1.486E-02 0.000E+00

     total cpu time spent up to now is       20.5 secs

     total energy              =     -32.44843322 Ry
     Harris-Foulkes estimate   =     -32.44844950 Ry
     estimated scf accuracy    <       0.00008241 Ry

     iteration #  5     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.03E-06,  avg # of iterations =  1.0

     negative rho (up, down):  1.491E-02 0.000E+00

     total cpu time spent up to now is       21.7 secs

     total energy              =     -32.44842773 Ry
     Harris-Foulkes estimate   =     -32.44843564 Ry
     estimated scf accuracy    <       0.00002603 Ry

     iteration #  6     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.25E-07,  avg # of iterations =  1.0

     negative rho (up, down):  1.490E-02 0.000E+00

     total cpu time spent up to now is       22.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  5682 PWs)   bands (ev):

   -31.2458 -20.5849 -20.5849 -20.5849  -7.2066  -4.9856  -4.9856  -4.9856

     highest occupied, lowest unoccupied level (ev):   -20.5849   -7.2066

!    total energy              =     -32.44843085 Ry
     Harris-Foulkes estimate   =     -32.44843083 Ry
     estimated scf accuracy    <       0.00000003 Ry

     total all-electron energy =      -113.747232 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -76.45877390 Ry
     hartree contribution      =      36.37884809 Ry
     xc contribution           =      -7.74624044 Ry
     ewald contribution        =      23.67989683 Ry
     one-center paw contrib.   =      -8.30216144 Ry

     convergence has been achieved in   6 iterations

     negative rho (up, down):  1.490E-02 0.000E+00

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =    -0.01929720   -0.01929720   -0.01929720
     atom    3 type  2   force =     0.01929720    0.01929720   -0.01929720
     atom    4 type  2   force =     0.01929720   -0.01929720    0.01929720
     atom    5 type  2   force =    -0.01929720    0.01929720    0.01929720

     Total force =     0.066847     Total SCF correction =     0.000015

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

     energy   old            =     -32.3451027081 Ry
     energy   new            =     -32.4484308478 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0297109794 bohr
     new conv_thr            =       0.0000000193 Ry


ATOMIC_POSITIONS (bohr)
N        0.000000000   0.000000000   0.000000000    0   0   0
H        1.137270790   1.137270790   1.137270790
H       -1.137270790  -1.137270790   1.137270790
H       -1.137270790   1.137270790  -1.137270790
H        1.137270790  -1.137270790  -1.137270790



     Writing output data file NH4+.save
     Check: negative starting charge=   -0.004240
     NEW-OLD atomic charge density approx. for the potential

     Check: negative/imaginary core charge=   -0.000003    0.000000
     Check: negative starting charge=   -0.004328

     negative rho (up, down):  1.570E-02 0.000E+00

     total cpu time spent up to now is       25.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  4.0

     negative rho (up, down):  1.555E-02 0.000E+00

     total cpu time spent up to now is       26.5 secs

     total energy              =     -32.45078657 Ry
     Harris-Foulkes estimate   =     -32.45125143 Ry
     estimated scf accuracy    <       0.00078476 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.81E-06,  avg # of iterations =  2.0

     negative rho (up, down):  1.556E-02 0.000E+00

     total cpu time spent up to now is       27.6 secs

     total energy              =     -32.45098210 Ry
     Harris-Foulkes estimate   =     -32.45121670 Ry
     estimated scf accuracy    <       0.00046875 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.86E-06,  avg # of iterations =  2.0

     negative rho (up, down):  1.557E-02 0.000E+00

     total cpu time spent up to now is       28.8 secs

     total energy              =     -32.45107743 Ry
     Harris-Foulkes estimate   =     -32.45107639 Ry
     estimated scf accuracy    <       0.00000380 Ry

     iteration #  4     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.76E-08,  avg # of iterations =  2.0

     negative rho (up, down):  1.556E-02 0.000E+00

     total cpu time spent up to now is       29.9 secs

     total energy              =     -32.45107826 Ry
     Harris-Foulkes estimate   =     -32.45107829 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  5     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.37E-09,  avg # of iterations =  2.0

     negative rho (up, down):  1.556E-02 0.000E+00

     total cpu time spent up to now is       31.1 secs

     total energy              =     -32.45107828 Ry
     Harris-Foulkes estimate   =     -32.45107829 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  6     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.78E-10,  avg # of iterations =  1.0

     negative rho (up, down):  1.556E-02 0.000E+00

     total cpu time spent up to now is       32.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  5682 PWs)   bands (ev):

   -31.4923 -20.7729 -20.7729 -20.7729  -7.1238  -4.8755  -4.8755  -4.8755

     highest occupied, lowest unoccupied level (ev):   -20.7729   -7.1238

!    total energy              =     -32.45107828 Ry
     Harris-Foulkes estimate   =     -32.45107829 Ry
     estimated scf accuracy    <          6.1E-09 Ry

     total all-electron energy =      -113.749880 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -77.02560669 Ry
     hartree contribution      =      36.63337243 Ry
     xc contribution           =      -7.79246967 Ry
     ewald contribution        =      24.03706460 Ry
     one-center paw contrib.   =      -8.30343895 Ry

     convergence has been achieved in   6 iterations

     negative rho (up, down):  1.556E-02 0.000E+00

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =    -0.00625107   -0.00625107   -0.00625107
     atom    3 type  2   force =     0.00625107    0.00625107   -0.00625107
     atom    4 type  2   force =     0.00625107   -0.00625107    0.00625107
     atom    5 type  2   force =    -0.00625107    0.00625107    0.00625107

     Total force =     0.021654     Total SCF correction =     0.000010

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

     energy   old            =     -32.4484308478 Ry
     energy   new            =     -32.4510782819 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0142360522 bohr
     new conv_thr            =       0.0000000063 Ry


ATOMIC_POSITIONS (bohr)
N        0.000000000   0.000000000   0.000000000    0   0   0
H        1.129051601   1.129051601   1.129051601
H       -1.129051601  -1.129051601   1.129051601
H       -1.129051601   1.129051601  -1.129051601
H        1.129051601  -1.129051601  -1.129051601



     Writing output data file NH4+.save
     Check: negative starting charge=   -0.004328
     NEW-OLD atomic charge density approx. for the potential

     Check: negative/imaginary core charge=   -0.000003    0.000000
     Check: negative starting charge=   -0.004390

     negative rho (up, down):  1.596E-02 0.000E+00

     total cpu time spent up to now is       34.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  4.0

     negative rho (up, down):  1.593E-02 0.000E+00

     total cpu time spent up to now is       35.9 secs

     total energy              =     -32.45129887 Ry
     Harris-Foulkes estimate   =     -32.45141071 Ry
     estimated scf accuracy    <       0.00018926 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.37E-06,  avg # of iterations =  2.0

     negative rho (up, down):  1.594E-02 0.000E+00

     total cpu time spent up to now is       37.1 secs

     total energy              =     -32.45134596 Ry
     Harris-Foulkes estimate   =     -32.45140020 Ry
     estimated scf accuracy    <       0.00010741 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.34E-06,  avg # of iterations =  2.0

     negative rho (up, down):  1.594E-02 0.000E+00

     total cpu time spent up to now is       38.2 secs

     total energy              =     -32.45136796 Ry
     Harris-Foulkes estimate   =     -32.45136779 Ry
     estimated scf accuracy    <       0.00000091 Ry

     iteration #  4     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.14E-08,  avg # of iterations =  2.0

     negative rho (up, down):  1.593E-02 0.000E+00

     total cpu time spent up to now is       39.4 secs

     total energy              =     -32.45136817 Ry
     Harris-Foulkes estimate   =     -32.45136818 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  5     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.68E-10,  avg # of iterations =  2.0

     negative rho (up, down):  1.593E-02 0.000E+00

     total cpu time spent up to now is       40.6 secs

     total energy              =     -32.45136818 Ry
     Harris-Foulkes estimate   =     -32.45136818 Ry
     estimated scf accuracy    <          8.8E-09 Ry

     iteration #  6     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-10,  avg # of iterations =  2.0

     negative rho (up, down):  1.593E-02 0.000E+00

     total cpu time spent up to now is       41.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  5682 PWs)   bands (ev):

   -31.6121 -20.8639 -20.8639 -20.8639  -7.0851  -4.8230  -4.8230  -4.8230

     highest occupied, lowest unoccupied level (ev):   -20.8639   -7.0851

!    total energy              =     -32.45136818 Ry
     Harris-Foulkes estimate   =     -32.45136818 Ry
     estimated scf accuracy    <          3.9E-09 Ry

     total all-electron energy =      -113.750169 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -77.30180249 Ry
     hartree contribution      =      36.75758625 Ry
     xc contribution           =      -7.81510948 Ry
     ewald contribution        =      24.21204789 Ry
     one-center paw contrib.   =      -8.30409036 Ry

     convergence has been achieved in   6 iterations

     negative rho (up, down):  1.593E-02 0.000E+00

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00041960    0.00041960    0.00041960
     atom    3 type  2   force =    -0.00041960   -0.00041960    0.00041960
     atom    4 type  2   force =    -0.00041960    0.00041960   -0.00041960
     atom    5 type  2   force =     0.00041960   -0.00041960   -0.00041960

     Total force =     0.001454     Total SCF correction =     0.000005

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

     energy   old            =     -32.4510782819 Ry
     energy   new            =     -32.4513681806 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0008954781 bohr
     new conv_thr            =       0.0000000010 Ry


ATOMIC_POSITIONS (bohr)
N        0.000000000   0.000000000   0.000000000    0   0   0
H        1.129568606   1.129568606   1.129568606
H       -1.129568606  -1.129568606   1.129568606
H       -1.129568606   1.129568606  -1.129568606
H        1.129568606  -1.129568606  -1.129568606



     Writing output data file NH4+.save
     Check: negative starting charge=   -0.004390
     NEW-OLD atomic charge density approx. for the potential

     Check: negative/imaginary core charge=   -0.000003    0.000000
     Check: negative starting charge=   -0.004386

     negative rho (up, down):  1.591E-02 0.000E+00

     total cpu time spent up to now is       44.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta= 0.70
     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 =  8.48E-09,  avg # of iterations =  1.0

     negative rho (up, down):  1.591E-02 0.000E+00

     total cpu time spent up to now is       45.5 secs

     total energy              =     -32.45136920 Ry
     Harris-Foulkes estimate   =     -32.45136981 Ry
     estimated scf accuracy    <       0.00000073 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.08E-09,  avg # of iterations =  2.0

     negative rho (up, down):  1.591E-02 0.000E+00

     total cpu time spent up to now is       46.7 secs

     total energy              =     -32.45136938 Ry
     Harris-Foulkes estimate   =     -32.45136958 Ry
     estimated scf accuracy    <       0.00000039 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.89E-09,  avg # of iterations =  2.0

     negative rho (up, down):  1.591E-02 0.000E+00

     total cpu time spent up to now is       47.9 secs

     total energy              =     -32.45136947 Ry
     Harris-Foulkes estimate   =     -32.45136946 Ry
     estimated scf accuracy    <          3.8E-09 Ry

     iteration #  4     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.75E-11,  avg # of iterations =  2.0

     negative rho (up, down):  1.591E-02 0.000E+00

     total cpu time spent up to now is       49.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  5682 PWs)   bands (ev):

   -31.6043 -20.8579 -20.8579 -20.8579  -7.0874  -4.8262  -4.8262  -4.8262

     highest occupied, lowest unoccupied level (ev):   -20.8579   -7.0874

!    total energy              =     -32.45136947 Ry
     Harris-Foulkes estimate   =     -32.45136947 Ry
     estimated scf accuracy    <          6.1E-11 Ry

     total all-electron energy =      -113.750171 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -77.28433624 Ry
     hartree contribution      =      36.74972135 Ry
     xc contribution           =      -7.81367101 Ry
     ewald contribution        =      24.20096602 Ry
     one-center paw contrib.   =      -8.30404959 Ry

     convergence has been achieved in   4 iterations

     negative rho (up, down):  1.591E-02 0.000E+00

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =    -0.00000777   -0.00000777   -0.00000777
     atom    3 type  2   force =     0.00000777    0.00000777   -0.00000777
     atom    4 type  2   force =     0.00000777   -0.00000777    0.00000777
     atom    5 type  2   force =    -0.00000777    0.00000777    0.00000777

     Total force =     0.000027     Total SCF correction =     0.000001

     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   =     -32.4513694677 Ry
Begin final coordinates

ATOMIC_POSITIONS (bohr)
N        0.000000000   0.000000000   0.000000000    0   0   0
H        1.129568606   1.129568606   1.129568606
H       -1.129568606  -1.129568606   1.129568606
H       -1.129568606   1.129568606  -1.129568606
H        1.129568606  -1.129568606  -1.129568606
End final coordinates



     Writing output data file NH4+.save

     init_run     :      1.87s CPU      1.89s WALL (       1 calls)
     electrons    :     37.36s CPU     37.40s WALL (       5 calls)
     update_pot   :      4.29s CPU      4.29s WALL (       4 calls)
     forces       :      4.56s CPU      4.57s WALL (       5 calls)

     Called by init_run:
     wfcinit      :      0.04s CPU      0.04s WALL (       1 calls)
     potinit      :      1.02s CPU      1.03s WALL (       1 calls)

     Called by electrons:
     c_bands      :      3.52s CPU      3.53s WALL (      32 calls)
     sum_band     :      2.40s CPU      2.42s WALL (      32 calls)
     v_of_rho     :     25.14s CPU     25.14s WALL (      36 calls)
     newd         :      1.24s CPU      1.25s WALL (      36 calls)
     PAW_pot      :     10.02s CPU     10.03s WALL (      40 calls)
     mix_rho      :      0.33s CPU      0.34s WALL (      32 calls)

     Called by c_bands:
     init_us_2    :      0.13s CPU      0.14s WALL (      69 calls)
     regterg      :      3.41s CPU      3.42s WALL (      32 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      36 calls)
     addusdens    :      1.47s CPU      1.49s WALL (      32 calls)

     Called by *egterg:
     h_psi        :      3.11s CPU      3.10s WALL (     115 calls)
     s_psi        :      0.03s CPU      0.04s WALL (     115 calls)
     g_psi        :      0.03s CPU      0.03s WALL (      82 calls)
     rdiaghg      :      0.02s CPU      0.02s WALL (     109 calls)

     Called by h_psi:
     h_psi:pot    :      3.08s CPU      3.09s WALL (     115 calls)
     h_psi:calbec :      0.07s CPU      0.07s WALL (     115 calls)
     vloc_psi     :      2.97s CPU      2.98s WALL (     115 calls)
     add_vuspsi   :      0.03s CPU      0.04s WALL (     115 calls)

     General routines
     calbec       :      0.11s CPU      0.09s WALL (     171 calls)
     fft          :      1.67s CPU      1.72s WALL (     530 calls)
     fftw         :      2.96s CPU      2.94s WALL (     912 calls)


     PWSCF        :    49.85s CPU        49.93s WALL


   This run was terminated on:  12:53:44   4Dec2017            

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