
     Program PWSCF v.6.2 (svn rev. 13949:13950) starts on  3Jan2018 at 14:37:23 

     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     1 processors

     MPI processes distributed on     1 nodes
     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

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

 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         199     199     61                 2981     2981     577
 


     bravais-lattice index     =            4
     lattice parameter (alat)  =       8.4225  a.u.
     unit-cell volume          =     691.7060 (a.u.)^3
     number of atoms/cell      =            3
     number of atomic types    =            1
     number of electrons       =        18.00
     number of Kohn-Sham states=           13
     kinetic-energy cutoff     =      10.0000  Ry
     charge density cutoff     =      40.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)

     celldm(1)=   8.422509  celldm(2)=   0.000000  celldm(3)=   1.336800
     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) = (  -0.500000   0.866025   0.000000 )  
               a(3) = (   0.000000   0.000000   1.336800 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.577350  0.000000 )  
               b(2) = (  0.000000  1.154701  0.000000 )  
               b(3) = (  0.000000  0.000000  0.748055 )  


     PseudoPot. # 1 for Te read from file:
     ./Te.pbe-n-nc.UPF
     MD5 check sum: 2f4834189a22ccc7f0b39c4d5b713b52
     Pseudo is Norm-conserving + core correction, Zval =  6.0
     Generated using "atomic" code by A. Dal Corso  v.5.2.0
     Using radial grid of 1245 points,  2 beta functions with: 
                l(1) =   1
                l(2) =   2

     atomic species   valence    mass     pseudopotential
        Te             6.00     1.00000     Te( 1.00)

      6 Sym. Ops. (no inversion) found ( 4 have fractional translation)


                                    s                        frac. trans.

      isym =  1     identity                                     

 cryst.   s( 1) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  2     180 deg rotation - cart. axis [1,0,0]        

 cryst.   s( 2) = (     1          0          0      )    f =(  0.0000000 )
                  (    -1         -1          0      )       (  0.0000000 )
                  (     0          0         -1      )       (  0.3333333 )

 cart.    s( 2) = (  1.0000000  0.0000000  0.0000000 )    f =(  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )       (  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )       (  0.4456000 )


      isym =  3     120 deg rotation - cryst. axis [0,0,1]       

 cryst.   s( 3) = (     0          1          0      )    f =(  0.0000000 )
                  (    -1         -1          0      )       (  0.0000000 )
                  (     0          0          1      )       ( -0.3333333 )

 cart.    s( 3) = ( -0.5000000 -0.8660254  0.0000000 )    f =(  0.0000000 )
                  (  0.8660254 -0.5000000  0.0000000 )       (  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )       ( -0.4456000 )


      isym =  4     120 deg rotation - cryst. axis [0,0,-1]      

 cryst.   s( 4) = (    -1         -1          0      )    f =(  0.0000000 )
                  (     1          0          0      )       (  0.0000000 )
                  (     0          0          1      )       (  0.3333333 )

 cart.    s( 4) = ( -0.5000000  0.8660254  0.0000000 )    f =(  0.0000000 )
                  ( -0.8660254 -0.5000000  0.0000000 )       (  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )       (  0.4456000 )


      isym =  5     180 deg rotation - cryst. axis [0,1,0]       

 cryst.   s( 5) = (    -1         -1          0      )    f =(  0.0000000 )
                  (     0          1          0      )       (  0.0000000 )
                  (     0          0         -1      )       ( -0.3333333 )

 cart.    s( 5) = ( -0.5000000 -0.8660254  0.0000000 )    f =(  0.0000000 )
                  ( -0.8660254  0.5000000  0.0000000 )       (  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.4456000 )


      isym =  6     180 deg rotation - cryst. axis [1,1,0]       

 cryst.   s( 6) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s( 6) = ( -0.5000000  0.8660254  0.0000000 )
                  (  0.8660254  0.5000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


     point group D_3 (32)   
     there are  3 classes
     the character table:

       E     2C3   3C2' 
A_1    1.00  1.00  1.00
A_2    1.00  1.00 -1.00
E      2.00 -1.00  0.00

     the symmetry operations in each class and the name of the first element:

     E        1
          identity                                               
     2C3      3    4
          120 deg rotation - cryst. axis [0,0,1]                 
     3C2'     2    5    6
          180 deg rotation - cart. axis [1,0,0]                  

   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Te  tau(   1) = (   0.1370180   0.2373221   0.0000000  )
         2           Te  tau(   2) = (  -0.2740360   0.0000000   0.4456000  )
         3           Te  tau(   3) = (   0.1370180  -0.2373221   0.8912000  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           Te  tau(   1) = (  0.2740360  0.2740360  0.0000000  )
         2           Te  tau(   2) = ( -0.2740360  0.0000000  0.3333333  )
         3           Te  tau(   3) = (  0.0000000 -0.2740360  0.6666667  )

     number of k points=     4  Marzari-Vanderbilt smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
        k(    2) = (   0.0000000   0.0000000  -0.3740275), wk =   0.2500000
        k(    3) = (   0.0000000  -0.5773503   0.0000000), wk =   0.7500000
        k(    4) = (   0.0000000  -0.5773503  -0.3740275), wk =   0.7500000

                       cryst. coord.
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
        k(    2) = (   0.0000000   0.0000000  -0.5000000), wk =   0.2500000
        k(    3) = (   0.0000000  -0.5000000   0.0000000), wk =   0.7500000
        k(    4) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.7500000

     Dense  grid:     2981 G-vectors     FFT dimensions: (  18,  18,  24)

     Dynamical RAM for                 wfc:       0.07 MB

     Dynamical RAM for     wfc (w. buffer):       0.37 MB

     Dynamical RAM for           str. fact:       0.05 MB

     Dynamical RAM for           local pot:       0.00 MB

     Dynamical RAM for          nlocal pot:       0.14 MB

     Dynamical RAM for                qrad:       0.10 MB

     Dynamical RAM for          rho,v,vnew:       0.31 MB

     Dynamical RAM for               rhoin:       0.10 MB

     Dynamical RAM for            rho*nmix:       0.73 MB

     Dynamical RAM for           G-vectors:       0.19 MB

     Dynamical RAM for          h,s,v(r/c):       0.01 MB

     Dynamical RAM for          <psi|beta>:       0.00 MB

     Dynamical RAM for      wfcinit/wfcrot:       0.15 MB

     Estimated static dynamical RAM per process >       2.37 MB

     Estimated max dynamical RAM per process >       2.52 MB

     Check: negative/imaginary core charge=   -0.000277    0.000000

     Initial potential from superposition of free atoms

     starting charge   17.99935, renormalised to   18.00000
     Starting wfc are random

     total cpu time spent up to now is        0.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    10.00 Ry     beta= 0.70
     CG style diagonalization
     ethr =  1.00E-02,  avg # of iterations =  7.8

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

     CG style diagonalization
     ethr =  1.04E-04,  avg # of iterations =  6.2

     total cpu time spent up to now is        0.4 secs

     total energy              =     -72.38498114 Ry
     Harris-Foulkes estimate   =     -72.38669215 Ry
     estimated scf accuracy    <       0.02206445 Ry

     iteration #  2     ecut=    10.00 Ry     beta= 0.70
     CG style diagonalization
     ethr =  1.23E-04,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.5 secs

     total energy              =     -72.38598817 Ry
     Harris-Foulkes estimate   =     -72.38588040 Ry
     estimated scf accuracy    <       0.00140802 Ry

     iteration #  3     ecut=    10.00 Ry     beta= 0.70
     CG style diagonalization
     ethr =  7.82E-06,  avg # of iterations =  3.1

     total cpu time spent up to now is        0.5 secs

     total energy              =     -72.38605193 Ry
     Harris-Foulkes estimate   =     -72.38605872 Ry
     estimated scf accuracy    <       0.00002773 Ry

     iteration #  4     ecut=    10.00 Ry     beta= 0.70
     CG style diagonalization
     ethr =  1.54E-07,  avg # of iterations =  3.7

     total cpu time spent up to now is        0.5 secs

     total energy              =     -72.38605918 Ry
     Harris-Foulkes estimate   =     -72.38605954 Ry
     estimated scf accuracy    <       0.00000195 Ry

     iteration #  5     ecut=    10.00 Ry     beta= 0.70
     CG style diagonalization
     ethr =  1.08E-08,  avg # of iterations =  3.6

     total cpu time spent up to now is        0.6 secs

     total energy              =     -72.38605948 Ry
     Harris-Foulkes estimate   =     -72.38605949 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  6     ecut=    10.00 Ry     beta= 0.70
     CG style diagonalization
     ethr =  2.82E-10,  avg # of iterations =  3.5

     total cpu time spent up to now is        0.6 secs

     total energy              =     -72.38605949 Ry
     Harris-Foulkes estimate   =     -72.38605949 Ry
     estimated scf accuracy    <          1.3E-09 Ry

     iteration #  7     ecut=    10.00 Ry     beta= 0.70
     CG style diagonalization
     ethr =  7.33E-12,  avg # of iterations =  3.4

     total cpu time spent up to now is        0.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   365 PWs)   bands (ev):

    -7.4999  -4.2629  -4.2629   3.0455   3.3373   3.3373   4.3809   4.3809
     5.1402   7.0159   7.0159   7.6235  11.1411

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0002   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000-0.3740 (   372 PWs)   bands (ev):

    -6.6253  -6.6253  -2.2615   2.1711   3.4001   3.4001   4.8005   5.0798
     5.0798   6.3998   6.3998   6.4301  10.1268

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0001
     1.0001   0.0125   0.0125   0.0080   0.0000

          k = 0.0000-0.5774 0.0000 (   368 PWs)   bands (ev):

    -6.3981  -5.0499  -4.0511   1.2663   1.6645   2.4368   2.5038   5.1155
     5.2823   6.7755   6.7967   8.9831   9.6868

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0001
     1.0025   0.0000   0.0000   0.0000   0.0000

          k = 0.0000-0.5774-0.3740 (   380 PWs)   bands (ev):

    -5.9900  -5.5792  -4.0513   0.4007   2.4330   2.4416   3.5618   3.8757
     5.8246   6.6851   7.9887   8.5764  10.6556

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     0.9862   0.0001   0.0000   0.0000   0.0000

     the Fermi energy is     6.0656 ev

!    total energy              =     -72.38605949 Ry
     Harris-Foulkes estimate   =     -72.38605949 Ry
     estimated scf accuracy    <          2.1E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      10.21556283 Ry
     hartree contribution      =       3.20761969 Ry
     xc contribution           =     -36.22324399 Ry
     ewald contribution        =     -49.58691622 Ry
     smearing contrib. (-TS)   =       0.00091819 Ry

     convergence has been achieved in   7 iterations

     Writing output data file Te.save
 
     init_run     :      0.08s CPU      0.08s WALL (       1 calls)
     electrons    :      0.35s CPU      0.41s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.02s CPU      0.02s WALL (       1 calls)
     wfcinit:wfcr :      0.02s CPU      0.02s WALL (       4 calls)
     potinit      :      0.00s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.28s CPU      0.30s WALL (       8 calls)
     sum_band     :      0.04s CPU      0.03s WALL (       8 calls)
     v_of_rho     :      0.02s CPU      0.02s WALL (       8 calls)
     v_h          :      0.00s CPU      0.00s WALL (       8 calls)
     v_xc         :      0.02s CPU      0.02s WALL (       8 calls)
     mix_rho      :      0.01s CPU      0.00s WALL (       8 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.01s WALL (      68 calls)
     ccgdiagg     :      0.24s CPU      0.26s WALL (      32 calls)
     wfcrot       :      0.06s CPU      0.06s WALL (      28 calls)

     Called by sum_band:

     Called by *cgdiagg:
     h_psi        :      0.26s CPU      0.27s WALL (    1500 calls)
     cdiaghg      :      0.00s CPU      0.00s WALL (      28 calls)

     Called by h_psi:
     h_psi:pot    :      0.26s CPU      0.26s WALL (    1500 calls)
     h_psi:calbec :      0.02s CPU      0.02s WALL (    1500 calls)
     vloc_psi     :      0.22s CPU      0.23s WALL (    1500 calls)
     add_vuspsi   :      0.02s CPU      0.01s WALL (    1500 calls)
     h_1psi       :      0.22s CPU      0.22s WALL (    1472 calls)

     General routines
     calbec       :      0.02s CPU      0.03s WALL (    2972 calls)
     fft          :      0.02s CPU      0.01s WALL (      90 calls)
     fftw         :      0.23s CPU      0.22s WALL (    4088 calls)
 
     Parallel routines
     fft_scatt_xy :      0.04s CPU      0.04s WALL (    4178 calls)
     fft_scatt_yz :      0.04s CPU      0.02s WALL (    4178 calls)
 
     PWSCF        :     0.55s CPU         1.11s WALL

 
   This run was terminated on:  14:37:24   3Jan2018            

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