
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:13:19 

     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);
          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
     Reading input from paw-vcbfgs.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
               file Ge.pbe-kjpaw.UPF: wavefunction(s)  4S renormalized

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         313     313    109                 3839     3839     749



     bravais-lattice index     =            0
     lattice parameter (alat)  =       7.7324  a.u.
     unit-cell volume          =     326.9062 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         8.00
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      20.0000  Ry
     charge density cutoff     =      80.0000  Ry
     convergence threshold     =      1.0E-06
     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


     celldm(1)=   7.732372  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) = (   0.000000   0.707107   0.707107 )  
               a(2) = (   0.707107   0.000000   0.707107 )  
               a(3) = (   0.707107   0.707107   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -0.707107  0.707107  0.707107 )  
               b(2) = (  0.707107 -0.707107  0.707107 )  
               b(3) = (  0.707107  0.707107 -0.707107 )  


     PseudoPot. # 1 for Ge read from file:
     /home/giannozz/trunk/espresso/test-suite/..//pseudo/Ge.pbe-kjpaw.UPF
     MD5 check sum: 1b4ce88ea9c19894198ac08649d0ed76
     Pseudo is Projector augmented-wave + core cor, Zval =  4.0
     Generated using "atomic" code by A. Dal Corso (espresso distribution)
     Shape of augmentation charge: BESSEL
     Using radial grid of 1207 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
        Ge             4.00    72.61000     Ge( 1.00)

     48 Sym. Ops., with inversion, found (24 have fractional translation)



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Ge  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Ge  tau(   2) = (   0.3535534   0.3535534   0.3535534  )

     number of k points=    10  Methfessel-Paxton smearing, width (Ry)=  0.0100
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0883883   0.0883883   0.0883883), wk =   0.0625000
        k(    2) = (   0.2651650   0.2651650  -0.0883883), wk =   0.1875000
        k(    3) = (  -0.2651650  -0.2651650   0.4419417), wk =   0.1875000
        k(    4) = (  -0.0883883  -0.0883883   0.2651650), wk =   0.1875000
        k(    5) = (   0.4419417   0.0883883   0.0883883), wk =   0.1875000
        k(    6) = (  -0.0883883  -0.4419417   0.6187184), wk =   0.3750000
        k(    7) = (   0.0883883  -0.2651650   0.4419417), wk =   0.3750000
        k(    8) = (  -0.6187184   0.0883883   0.0883883), wk =   0.1875000
        k(    9) = (   0.2651650   0.2651650   0.2651650), wk =   0.0625000
        k(   10) = (  -0.2651650  -0.2651650   0.7954951), wk =   0.1875000

     Dense  grid:     3839 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       6.62 MB

     Check: negative/imaginary core charge=   -0.000010    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.021245

     starting charge    7.99847, renormalised to    8.00000

     negative rho (up, down):  2.125E-02 0.000E+00
     Starting wfc are    8 randomized atomic wfcs

     total cpu time spent up to now is        1.3 secs

     per-process dynamical memory:     4.3 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

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

     Davidson diagonalization with overlap
     ethr =  3.90E-04,  avg # of iterations =  1.8

     negative rho (up, down):  3.951E-02 0.000E+00

     total cpu time spent up to now is        1.8 secs

     total energy              =    -328.23170489 Ry
     Harris-Foulkes estimate   =    -328.23757398 Ry
     estimated scf accuracy    <       0.03036788 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.80E-04,  avg # of iterations =  1.0

     negative rho (up, down):  4.622E-02 0.000E+00

     total cpu time spent up to now is        2.1 secs

     total energy              =    -328.23221901 Ry
     Harris-Foulkes estimate   =    -328.23239412 Ry
     estimated scf accuracy    <       0.00179906 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.25E-05,  avg # of iterations =  1.9

     negative rho (up, down):  4.583E-02 0.000E+00

     total cpu time spent up to now is        2.4 secs

     total energy              =    -328.23228606 Ry
     Harris-Foulkes estimate   =    -328.23228284 Ry
     estimated scf accuracy    <       0.00001149 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.44E-07,  avg # of iterations =  3.0

     negative rho (up, down):  4.519E-02 0.000E+00

     total cpu time spent up to now is        2.7 secs

     End of self-consistent calculation

          k = 0.0884 0.0884 0.0884 (   513 PWs)   bands (ev):

    -6.8762   2.7542   4.9215   4.9215   6.0125   8.2132   8.2132   8.5858

          k = 0.2652 0.2652-0.0884 (   501 PWs)   bands (ev):

    -5.9805  -0.2092   2.8444   4.3685   6.6694   8.9758   9.1526  10.7856

          k =-0.2652-0.2652 0.4419 (   492 PWs)   bands (ev):

    -5.0472  -2.0032   2.7175   3.6023   6.4777   8.7824   9.6777  12.3240

          k =-0.0884-0.0884 0.2652 (   498 PWs)   bands (ev):

    -6.4115   1.0178   3.8036   3.9041   7.0577   7.6964   9.7151  10.0130

          k = 0.4419 0.0884 0.0884 (   490 PWs)   bands (ev):

    -5.5029  -0.7997   2.5791   3.0188   6.5570   7.8588  10.8642  11.5350

          k =-0.0884-0.4419 0.6187 (   494 PWs)   bands (ev):

    -4.1071  -2.6352   1.3966   2.3769   7.5093   9.3290  10.2822  12.0931

          k = 0.0884-0.2652 0.4419 (   494 PWs)   bands (ev):

    -5.1637  -1.4673   1.9259   3.2883   7.5389   8.6175  10.1160  11.2503

          k =-0.6187 0.0884 0.0884 (   486 PWs)   bands (ev):

    -4.2034  -2.5746   1.9318   2.5450   6.2053   7.2026  12.8217  13.2751

          k = 0.2652 0.2652 0.2652 (   492 PWs)   bands (ev):

    -5.6244  -1.2493   4.0527   4.0527   5.3610   9.0089   9.0089  12.4683

          k =-0.2652-0.2652 0.7955 (   495 PWs)   bands (ev):

    -4.6005  -2.1914   1.3709   3.3003   6.8247  10.0928  10.8039  11.8078

     the Fermi energy is     5.0366 ev

!    total energy              =    -328.23229381 Ry
     Harris-Foulkes estimate   =    -328.23229390 Ry
     estimated scf accuracy    <       0.00000063 Ry

     total all-electron energy =     -8395.997053 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       4.98589730 Ry
     hartree contribution      =       1.21038135 Ry
     xc contribution           =     -32.27010673 Ry
     ewald contribution        =     -15.76351071 Ry
     one-center paw contrib.   =    -286.39499538 Ry
     smearing contrib. (-TS)   =       0.00004036 Ry

     convergence has been achieved in   4 iterations

     negative rho (up, down):  4.519E-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  1   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure


     negative rho (up, down):  4.519E-02 0.000E+00
          total   stress  (Ry/bohr**3)                   (kbar)     P=   -0.77
  -0.00000524   0.00000000   0.00000000         -0.77      0.00      0.00
  -0.00000000  -0.00000524   0.00000000         -0.00     -0.77      0.00
  -0.00000000   0.00000000  -0.00000524         -0.00      0.00     -0.77


     BFGS Geometry Optimization

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

     enthalpy new            =    -328.2322938106 Ry

     new trust radius        =       0.0004736136 bohr
     new conv_thr            =       0.0000010000 Ry

     new unit-cell volume =    326.77779 a.u.^3 (    48.42347 Ang^3 )
     density =      4.97989 g/cm^3

CELL_PARAMETERS (angstrom)
  -0.000000000   2.892956989   2.892956989
   2.892956989   0.000000000   2.892956989
   2.892956989   2.892956989   0.000000000

ATOMIC_POSITIONS (crystal)
Ge       0.000000000   0.000000000   0.000000000
Ge       0.250000000   0.250000000   0.250000000



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.021245
     NEW-OLD atomic charge density approx. for the potential

     Check: negative/imaginary core charge=   -0.000010    0.000000
     Check: negative starting charge=   -0.021243

     negative rho (up, down):  4.518E-02 0.000E+00
     extrapolated charge    7.99686, renormalised to    8.00000

     total cpu time spent up to now is        4.5 secs

     per-process dynamical memory:     6.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 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 =  6.05E-11,  avg # of iterations =  2.0

     negative rho (up, down):  4.520E-02 0.000E+00

     total cpu time spent up to now is        5.0 secs

     End of self-consistent calculation

          k = 0.0884 0.0884 0.0884 (   513 PWs)   bands (ev):

    -6.8737   2.7601   4.9263   4.9263   6.0195   8.2189   8.2189   8.5925

          k = 0.2652 0.2652-0.0884 (   501 PWs)   bands (ev):

    -5.9777  -0.2045   2.8487   4.3731   6.6762   8.9816   9.1590  10.7932

          k =-0.2652-0.2652 0.4420 (   492 PWs)   bands (ev):

    -5.0440  -1.9993   2.7219   3.6066   6.4843   8.7885   9.6837  12.3319

          k =-0.0884-0.0884 0.2652 (   498 PWs)   bands (ev):

    -6.4088   1.0231   3.8082   3.9085   7.0642   7.7028   9.7214  10.0198

          k = 0.4420 0.0884 0.0884 (   490 PWs)   bands (ev):

    -5.5000  -0.7950   2.5832   3.0229   6.5629   7.8653  10.8713  11.5419

          k =-0.0884-0.4420 0.6188 (   494 PWs)   bands (ev):

    -4.1036  -2.6312   1.4003   2.3808   7.5156   9.3359  10.2891  12.1007

          k = 0.0884-0.2652 0.4420 (   494 PWs)   bands (ev):

    -5.1606  -1.4630   1.9299   3.2925   7.5456   8.6238  10.1228  11.2573

          k =-0.6188 0.0884 0.0884 (   486 PWs)   bands (ev):

    -4.2000  -2.5705   1.9356   2.5489   6.2112   7.2087  12.8299  13.2828

          k = 0.2652 0.2652 0.2652 (   492 PWs)   bands (ev):

    -5.6215  -1.2452   4.0572   4.0572   5.3679   9.0146   9.0146  12.4766

          k =-0.2652-0.2652 0.7956 (   495 PWs)   bands (ev):

    -4.5971  -2.1873   1.3747   3.3045   6.8309  10.1001  10.8104  11.8156

     the Fermi energy is     5.0414 ev

!    total energy              =    -328.23229451 Ry
     Harris-Foulkes estimate   =    -328.23039182 Ry
     estimated scf accuracy    <          4.9E-09 Ry

     total all-electron energy =     -8395.997053 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       4.98876100 Ry
     hartree contribution      =       1.21013938 Ry
     xc contribution           =     -32.27054208 Ry
     ewald contribution        =     -15.76557558 Ry
     one-center paw contrib.   =    -286.39511735 Ry
     smearing contrib. (-TS)   =       0.00004012 Ry

     convergence has been achieved in   1 iterations

     negative rho (up, down):  4.520E-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  1   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure


     negative rho (up, down):  4.520E-02 0.000E+00
          total   stress  (Ry/bohr**3)                   (kbar)     P=   -0.49
  -0.00000330   0.00000000   0.00000000         -0.49      0.00      0.00
   0.00000000  -0.00000330   0.00000000          0.00     -0.49      0.00
   0.00000000   0.00000000  -0.00000330          0.00      0.00     -0.49


     bfgs converged in   2 scf cycles and   1 bfgs steps
     (criteria: energy <  1.0E-04 Ry, force <  1.0E-03Ry/Bohr, cell <  5.0E-01kbar)

     End of BFGS Geometry Optimization

     Final enthalpy =    -328.2322945116 Ry
Begin final coordinates
     new unit-cell volume =    326.77779 a.u.^3 (    48.42347 Ang^3 )
     density =      4.97989 g/cm^3

CELL_PARAMETERS (angstrom)
  -0.000000000   2.892956989   2.892956989
   2.892956989   0.000000000   2.892956989
   2.892956989   2.892956989   0.000000000

ATOMIC_POSITIONS (crystal)
Ge       0.000000000   0.000000000   0.000000000
Ge       0.250000000   0.250000000   0.250000000
End final coordinates



     A final scf calculation at the relaxed structure.
     The G-vectors are recalculated for the final unit cell
     Results may differ from those at the preceding step.

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         313     313    109                 3839     3839     749



     bravais-lattice index     =            0
     lattice parameter (alat)  =       7.7324  a.u.
     unit-cell volume          =     326.7778 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         8.00
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      20.0000  Ry
     charge density cutoff     =      80.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)

     celldm(1)=   7.732372  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) = (  -0.000000   0.707014   0.707014 )  
               a(2) = (   0.707014   0.000000   0.707014 )  
               a(3) = (   0.707014   0.707014   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -0.707199  0.707199  0.707199 )  
               b(2) = (  0.707199 -0.707199  0.707199 )  
               b(3) = (  0.707199  0.707199 -0.707199 )  


     PseudoPot. # 1 for Ge read from file:
     /home/giannozz/trunk/espresso/test-suite/..//pseudo/Ge.pbe-kjpaw.UPF
     MD5 check sum: 1b4ce88ea9c19894198ac08649d0ed76
     Pseudo is Projector augmented-wave + core cor, Zval =  4.0
     Generated using "atomic" code by A. Dal Corso (espresso distribution)
     Shape of augmentation charge: BESSEL
     Using radial grid of 1207 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
        Ge             4.00    72.61000     Ge( 1.00)

     48 Sym. Ops., with inversion, found (24 have fractional translation)



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Ge  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Ge  tau(   2) = (   0.3535071   0.3535071   0.3535071  )

     number of k points=    10  Methfessel-Paxton smearing, width (Ry)=  0.0100
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0883999   0.0883999   0.0883999), wk =   0.0625000
        k(    2) = (   0.2651998   0.2651998  -0.0883999), wk =   0.1875000
        k(    3) = (  -0.2651998  -0.2651998   0.4419996), wk =   0.1875000
        k(    4) = (  -0.0883999  -0.0883999   0.2651998), wk =   0.1875000
        k(    5) = (   0.4419996   0.0883999   0.0883999), wk =   0.1875000
        k(    6) = (  -0.0883999  -0.4419996   0.6187995), wk =   0.3750000
        k(    7) = (   0.0883999  -0.2651998   0.4419996), wk =   0.3750000
        k(    8) = (  -0.6187995   0.0883999   0.0883999), wk =   0.1875000
        k(    9) = (   0.2651998   0.2651998   0.2651998), wk =   0.0625000
        k(   10) = (  -0.2651998  -0.2651998   0.7955993), wk =   0.1875000

     Dense  grid:     3839 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       6.65 MB

     Check: negative/imaginary core charge=   -0.000010    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.021243

     starting charge    7.99847, renormalised to    8.00000

     negative rho (up, down):  2.125E-02 0.000E+00
     Starting wfc are    8 randomized atomic wfcs

     Writing output data file pwscf.save

     total cpu time spent up to now is        6.9 secs

     per-process dynamical memory:     8.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  8.9

     negative rho (up, down):  3.927E-02 0.000E+00

     total cpu time spent up to now is        7.4 secs

     total energy              =    -328.23169771 Ry
     Harris-Foulkes estimate   =    -328.23808677 Ry
     estimated scf accuracy    <       0.03099255 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.87E-04,  avg # of iterations =  1.0

     negative rho (up, down):  4.600E-02 0.000E+00

     total cpu time spent up to now is        7.7 secs

     total energy              =    -328.23222929 Ry
     Harris-Foulkes estimate   =    -328.23242147 Ry
     estimated scf accuracy    <       0.00171376 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.14E-05,  avg # of iterations =  1.0

     negative rho (up, down):  4.583E-02 0.000E+00

     total cpu time spent up to now is        8.0 secs

     total energy              =    -328.23228817 Ry
     Harris-Foulkes estimate   =    -328.23228322 Ry
     estimated scf accuracy    <       0.00001342 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.68E-07,  avg # of iterations =  2.3

     negative rho (up, down):  4.522E-02 0.000E+00

     total cpu time spent up to now is        8.3 secs

     End of self-consistent calculation

          k = 0.0884 0.0884 0.0884 (   513 PWs)   bands (ev):

    -6.8748   2.7592   4.9255   4.9255   6.0183   8.2177   8.2177   8.5910

          k = 0.2652 0.2652-0.0884 (   501 PWs)   bands (ev):

    -5.9787  -0.2055   2.8475   4.3723   6.6749   8.9804   9.1573  10.7912

          k =-0.2652-0.2652 0.4420 (   492 PWs)   bands (ev):

    -5.0449  -2.0004   2.7207   3.6057   6.4828   8.7867   9.6824  12.3296

          k =-0.0884-0.0884 0.2652 (   498 PWs)   bands (ev):

    -6.4098   1.0222   3.8072   3.9076   7.0627   7.7015   9.7203  10.0182

          k = 0.4420 0.0884 0.0884 (   490 PWs)   bands (ev):

    -5.5009  -0.7959   2.5820   3.0219   6.5608   7.8636  10.8696  11.5408

          k =-0.0884-0.4420 0.6188 (   494 PWs)   bands (ev):

    -4.1045  -2.6320   1.3989   2.3796   7.5137   9.3343  10.2870  12.0991

          k = 0.0884-0.2652 0.4420 (   494 PWs)   bands (ev):

    -5.1615  -1.4639   1.9285   3.2915   7.5442   8.6221  10.1207  11.2559

          k =-0.6188 0.0884 0.0884 (   486 PWs)   bands (ev):

    -4.2009  -2.5714   1.9343   2.5479   6.2089   7.2067  12.8283  13.2817

          k = 0.2652 0.2652 0.2652 (   492 PWs)   bands (ev):

    -5.6224  -1.2463   4.0563   4.0563   5.3662   9.0133   9.0133  12.4736

          k =-0.2652-0.2652 0.7956 (   495 PWs)   bands (ev):

    -4.5980  -2.1883   1.3732   3.3035   6.8291  10.0984  10.8092  11.8139

     the Fermi energy is     5.0406 ev

!    total energy              =    -328.23229450 Ry
     Harris-Foulkes estimate   =    -328.23229453 Ry
     estimated scf accuracy    <       0.00000054 Ry

     total all-electron energy =     -8395.997053 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       4.98883334 Ry
     hartree contribution      =       1.20999621 Ry
     xc contribution           =     -32.27046829 Ry
     ewald contribution        =     -15.76557558 Ry
     one-center paw contrib.   =    -286.39512037 Ry
     smearing contrib. (-TS)   =       0.00004021 Ry

     convergence has been achieved in   4 iterations

     negative rho (up, down):  4.522E-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  1   force =    -0.00000000   -0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure


     negative rho (up, down):  4.522E-02 0.000E+00
          total   stress  (Ry/bohr**3)                   (kbar)     P=   -0.52
  -0.00000356   0.00000000   0.00000000         -0.52      0.00      0.00
   0.00000000  -0.00000356   0.00000000          0.00     -0.52      0.00
   0.00000000   0.00000000  -0.00000356          0.00      0.00     -0.52


     Writing output data file pwscf.save

     init_run     :      1.86s CPU      1.87s WALL (       2 calls)
     electrons    :      3.25s CPU      3.32s WALL (       3 calls)
     update_pot   :      0.60s CPU      0.60s WALL (       1 calls)
     forces       :      0.68s CPU      0.68s WALL (       3 calls)
     stress       :      1.36s CPU      1.36s WALL (       3 calls)

     Called by init_run:
     wfcinit      :      0.09s CPU      0.10s WALL (       2 calls)
     potinit      :      0.43s CPU      0.44s WALL (       2 calls)

     Called by electrons:
     c_bands      :      1.41s CPU      1.42s WALL (      11 calls)
     sum_band     :      0.32s CPU      0.31s WALL (      11 calls)
     v_of_rho     :      0.15s CPU      0.14s WALL (      12 calls)
     newd         :      0.04s CPU      0.04s WALL (      12 calls)
     PAW_pot      :      1.97s CPU      1.98s WALL (      13 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (      11 calls)

     Called by c_bands:
     init_us_2    :      0.04s CPU      0.05s WALL (     310 calls)
     cegterg      :      1.38s CPU      1.38s WALL (     110 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (     120 calls)
     addusdens    :      0.04s CPU      0.04s WALL (      11 calls)

     Called by *egterg:
     h_psi        :      1.23s CPU      1.20s WALL (     409 calls)
     s_psi        :      0.03s CPU      0.04s WALL (     409 calls)
     g_psi        :      0.01s CPU      0.01s WALL (     279 calls)
     cdiaghg      :      0.05s CPU      0.06s WALL (     359 calls)

     Called by h_psi:
     h_psi:pot    :      1.23s CPU      1.20s WALL (     409 calls)
     h_psi:calbec :      0.05s CPU      0.05s WALL (     409 calls)
     vloc_psi     :      1.12s CPU      1.11s WALL (     409 calls)
     add_vuspsi   :      0.05s CPU      0.04s WALL (     409 calls)

     General routines
     calbec       :      0.09s CPU      0.09s WALL (     679 calls)
     fft          :      0.09s CPU      0.07s WALL (     235 calls)
     fftw         :      1.18s CPU      1.19s WALL (    6098 calls)


     PWSCF        :     8.43s CPU         8.52s WALL


   This run was terminated on:  10:13:28  12Jul2017            

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