TACC:  Starting up job 694579 
TACC:  Starting parallel tasks... 

     Program PWSCF v.6.5 starts on 25Mar2020 at  1:14:42 

     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
     Fft bands division:     nmany     =       1
     Reading input from scf.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 Si.pbe-nl-kjpaw_psl.1.0.0.UPF: wavefunction(s)  3S 3P renormalized
               file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s)  2S 2P renormalized

     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         283     283     91                 3119     3119     609
 


     bravais-lattice index     =            2
     lattice parameter (alat)  =       8.2370  a.u.
     unit-cell volume          =     139.7163 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            2
     number of electrons       =         8.00
     number of Kohn-Sham states=            4
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     120.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation= SLA PW PBX PBC
                           (   1   4   3   4   0   0   0)

     celldm(1)=   8.237000  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) = (  -0.500000   0.000000   0.500000 )  
               a(2) = (   0.000000   0.500000   0.500000 )  
               a(3) = (  -0.500000   0.500000   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -1.000000 -1.000000  1.000000 )  
               b(2) = (  1.000000  1.000000  1.000000 )  
               b(3) = ( -1.000000  1.000000 -1.000000 )  


     PseudoPot. # 1 for Si read from file:
     ../../pseudo/Si.pbe-nl-kjpaw_psl.1.0.0.UPF
     MD5 check sum: 3686bff6734aab787fb18a3c8374d51f
     Pseudo is Projector augmented-wave + core cor, Zval =  4.0
     Generated using "atomic" code by A. Dal Corso v.6.3
     Shape of augmentation charge: PSQ
     Using radial grid of 1141 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 C  read from file:
     ../../pseudo/C.pbe-n-kjpaw_psl.1.0.0.UPF
     MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d
     Pseudo is Projector augmented-wave + core cor, Zval =  4.0
     Generated using "atomic" code by A. Dal Corso v.6.3
     Shape of augmentation charge: PSQ
     Using radial grid of 1073 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
        Si             4.00    28.08550     Si( 1.00)
        C              4.00    12.01078     C ( 1.00)

     24 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Si  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           C   tau(   2) = (   0.2500000   0.2500000   0.2500000  )

     number of k points=     8
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0312500
        k(    2) = (  -0.2500000   0.2500000  -0.2500000), wk =   0.2500000
        k(    3) = (   0.5000000  -0.5000000   0.5000000), wk =   0.1250000
        k(    4) = (   0.0000000   0.5000000   0.0000000), wk =   0.1875000
        k(    5) = (   0.7500000  -0.2500000   0.7500000), wk =   0.7500000
        k(    6) = (   0.5000000   0.0000000   0.5000000), wk =   0.3750000
        k(    7) = (   0.0000000  -1.0000000   0.0000000), wk =   0.0937500
        k(    8) = (  -0.5000000  -1.0000000   0.0000000), wk =   0.1875000

     Dense  grid:     3119 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       5.25 MB

     Check: negative core charge=   -0.000277

     Initial potential from superposition of free atoms

     starting charge    7.99940, renormalised to    8.00000
     Starting wfcs are    8 randomized atomic wfcs
     Checking if some PAW data can be deallocated... 

     total cpu time spent up to now is        0.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -65.03530007 Ry
     estimated scf accuracy    <       0.43066351 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.38E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -65.15421176 Ry
     estimated scf accuracy    <       0.15978018 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.00E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -65.18535124 Ry
     estimated scf accuracy    <       0.00100520 Ry

     iteration #  4     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.26E-05,  avg # of iterations =  3.2

     total cpu time spent up to now is        1.1 secs

     total energy              =     -65.18579753 Ry
     estimated scf accuracy    <       0.00020081 Ry

     iteration #  5     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.51E-06,  avg # of iterations =  2.1

     total cpu time spent up to now is        1.2 secs

     total energy              =     -65.18585071 Ry
     estimated scf accuracy    <       0.00003730 Ry

     iteration #  6     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.66E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -65.18585972 Ry
     estimated scf accuracy    <       0.00000037 Ry

     iteration #  7     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.63E-09,  avg # of iterations =  2.4

     total cpu time spent up to now is        1.4 secs

     total energy              =     -65.18585991 Ry
     estimated scf accuracy    <          7.0E-09 Ry

     iteration #  8     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.72E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   387 PWs)   bands (ev):

    -5.9131   9.5521   9.5521   9.5521

          k =-0.2500 0.2500-0.2500 (   380 PWs)   bands (ev):

    -4.7169   5.2199   8.9384   8.9384

          k = 0.5000-0.5000 0.5000 (   392 PWs)   bands (ev):

    -2.3426   0.9586   8.4811   8.4811

          k = 0.0000 0.5000 0.0000 (   375 PWs)   bands (ev):

    -4.3146   6.1762   7.5982   7.5982

          k = 0.7500-0.2500 0.7500 (   390 PWs)   bands (ev):

    -1.9592   2.4376   5.5548   7.2157

          k = 0.5000 0.0000 0.5000 (   399 PWs)   bands (ev):

    -2.8866   3.5607   5.1692   8.3481

          k = 0.0000-1.0000 0.0000 (   388 PWs)   bands (ev):

    -0.8872   1.7005   6.3292   6.3292

          k =-0.5000-1.0000 0.0000 (   396 PWs)   bands (ev):

    -0.6548   2.4700   4.5239   4.8147

     highest occupied level (ev):     9.5521

!    total energy              =     -65.18585991 Ry

     total all-electron energy =      -656.295822 Ry
     estimated scf accuracy    <          6.7E-11 Ry

     The total energy is the sum of the following terms:
     one-electron contribution =       6.10963577 Ry
     hartree contribution      =       2.35410810 Ry
     xc contribution           =      -9.75172093 Ry
     ewald contribution        =     -20.92722324 Ry
     one-center paw contrib.   =     -42.97065961 Ry

     convergence has been achieved in   8 iterations

     Writing output data file ./sic.save/
 
     init_run     :      0.19s CPU      0.25s WALL (       1 calls)
     electrons    :      0.59s CPU      0.61s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.01s CPU      0.04s WALL (       1 calls)
     potinit      :      0.05s CPU      0.06s WALL (       1 calls)
     hinit0       :      0.12s CPU      0.14s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.12s CPU      0.12s WALL (       8 calls)
     sum_band     :      0.04s CPU      0.04s WALL (       8 calls)
     v_of_rho     :      0.03s CPU      0.03s WALL (       9 calls)
     newd         :      0.01s CPU      0.02s WALL (       9 calls)
     PAW_pot      :      0.44s CPU      0.45s WALL (       9 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       8 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.01s WALL (     136 calls)
     cegterg      :      0.10s CPU      0.10s WALL (      64 calls)

     Called by sum_band:
     sum_band:wei :      0.00s CPU      0.00s WALL (       8 calls)
     sum_band:loo :      0.02s CPU      0.02s WALL (       8 calls)
     sum_band:buf :      0.00s CPU      0.00s WALL (      64 calls)
     sum_band:ini :      0.00s CPU      0.01s WALL (      64 calls)
     sum_band:cal :      0.00s CPU      0.00s WALL (      64 calls)
     sum_band:bec :      0.00s CPU      0.00s WALL (      64 calls)
     addusdens    :      0.02s CPU      0.02s WALL (       8 calls)

     Called by *egterg:
     cdiaghg      :      0.01s CPU      0.03s WALL (     206 calls)
     h_psi        :      0.08s CPU      0.09s WALL (     214 calls)
     s_psi        :      0.00s CPU      0.00s WALL (     214 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     142 calls)

     Called by h_psi:
     h_psi:calbec :      0.00s CPU      0.01s WALL (     214 calls)
     vloc_psi     :      0.07s CPU      0.08s WALL (     214 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (     214 calls)

     General routines
     calbec       :      0.00s CPU      0.01s WALL (     278 calls)
     fft          :      0.01s CPU      0.02s WALL (      99 calls)
     ffts         :      0.00s CPU      0.00s WALL (       8 calls)
     fftw         :      0.06s CPU      0.07s WALL (    1946 calls)
 
     Parallel routines
 
     PWSCF        :      1.33s CPU      1.47s WALL

 
   This run was terminated on:   1:14:44  25Mar2020            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
TACC:  Shutdown complete. Exiting. 
