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Program PWSCF v.5.4.0 (svn rev. 12493) starts on 21Jun2016 at 12:24: 5
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
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a
LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
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 C.UPF: wavefunction(s) 3d 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 559 559 169 8801 8801 1471
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 = 60.0000 Ry
charge density cutoff = 240.0000 Ry
convergence threshold = 1.0E-10
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 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:
./Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for C read from file:
./C.UPF
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 461 points, 2 beta functions with:
l(1) = 0
l(2) = 1
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= 16 Methfessel-Paxton smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0740741
k( 3) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741
k( 4) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0370370
k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556
k( 6) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.2222222
k( 7) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.2222222
k( 8) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.2222222
k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111
k( 10) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0555556
k( 11) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.2222222
k( 12) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.1111111
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0277778
k( 14) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.2222222
k( 15) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.2222222
k( 16) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.1111111
Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.07 Mb ( 1113, 4)
NL pseudopotentials 0.14 Mb ( 1113, 8)
Each V/rho on FFT grid 0.41 Mb ( 27000)
Each G-vector array 0.07 Mb ( 8801)
G-vector shells 0.00 Mb ( 140)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.27 Mb ( 1113, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 3.30 Mb ( 27000, 8)
Initial potential from superposition of free atoms
starting charge 7.99947, renormalised to 8.00000
Starting wfc are 13 randomized atomic wfcs
total cpu time spent up to now is 0.6 secs
per-process dynamical memory: 9.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 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 1.0 secs
total energy = -19.25222141 Ry
Harris-Foulkes estimate = -19.53809509 Ry
estimated scf accuracy < 0.42803172 Ry
iteration # 2 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.35E-03, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
total energy = -19.36740874 Ry
Harris-Foulkes estimate = -19.45280451 Ry
estimated scf accuracy < 0.16176885 Ry
iteration # 3 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.02E-03, avg # of iterations = 2.0
total cpu time spent up to now is 1.9 secs
total energy = -19.39871428 Ry
Harris-Foulkes estimate = -19.39882329 Ry
estimated scf accuracy < 0.00078165 Ry
iteration # 4 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.77E-06, avg # of iterations = 2.4
total cpu time spent up to now is 2.4 secs
total energy = -19.39891314 Ry
Harris-Foulkes estimate = -19.39893639 Ry
estimated scf accuracy < 0.00004784 Ry
iteration # 5 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.98E-07, avg # of iterations = 2.0
total cpu time spent up to now is 2.8 secs
total energy = -19.39892200 Ry
Harris-Foulkes estimate = -19.39892202 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 6 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.91E-09, avg # of iterations = 2.2
total cpu time spent up to now is 3.3 secs
total energy = -19.39892211 Ry
Harris-Foulkes estimate = -19.39892211 Ry
estimated scf accuracy < 5.3E-09 Ry
iteration # 7 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.68E-11, avg # of iterations = 2.2
total cpu time spent up to now is 3.7 secs
total energy = -19.39892211 Ry
Harris-Foulkes estimate = -19.39892211 Ry
estimated scf accuracy < 5.8E-10 Ry
iteration # 8 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.22E-12, avg # of iterations = 2.1
total cpu time spent up to now is 4.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1067 PWs) bands (ev):
-6.0513 9.2489 9.2489 9.2489
k =-0.1667 0.1667-0.1667 ( 1092 PWs) bands (ev):
-5.5101 6.9101 8.9154 8.9154
k =-0.3333 0.3333-0.3333 ( 1089 PWs) bands (ev):
-3.9706 3.1077 8.3969 8.3969
k = 0.5000-0.5000 0.5000 ( 1104 PWs) bands (ev):
-2.4249 0.7032 8.1867 8.1867
k = 0.0000 0.3333 0.0000 ( 1094 PWs) bands (ev):
-5.3294 7.5099 8.1345 8.1345
k =-0.1667 0.5000-0.1667 ( 1089 PWs) bands (ev):
-4.1135 4.5224 7.4559 7.4964
k = 0.6667-0.3333 0.6667 ( 1095 PWs) bands (ev):
-2.2920 1.4868 6.4821 7.4856
k = 0.5000-0.1667 0.5000 ( 1095 PWs) bands (ev):
-2.8842 2.3484 6.0497 8.0871
k = 0.3333 0.0000 0.3333 ( 1089 PWs) bands (ev):
-4.6298 5.3983 6.8027 8.8651
k = 0.0000 0.6667 0.0000 ( 1082 PWs) bands (ev):
-3.2593 4.2706 6.6272 6.6272
k = 0.8333-0.1667 0.8333 ( 1100 PWs) bands (ev):
-1.6705 2.4506 4.8857 6.4564
k = 0.6667-0.0000 0.6667 ( 1113 PWs) bands (ev):
-1.3443 2.2370 3.5914 7.0624
k = 0.0000-1.0000 0.0000 ( 1106 PWs) bands (ev):
-0.9501 1.4669 6.0455 6.0455
k = 0.6667-0.3333 1.0000 ( 1094 PWs) bands (ev):
-2.6725 3.3576 5.1325 6.8174
k = 0.5000-0.1667 0.8333 ( 1098 PWs) bands (ev):
-1.3242 1.8821 4.5356 6.1101
k =-0.3333-1.0000 0.0000 ( 1098 PWs) bands (ev):
-0.7676 1.9789 4.7215 4.8414
the Fermi energy is 9.3777 ev
! total energy = -19.39892211 Ry
Harris-Foulkes estimate = -19.39892211 Ry
estimated scf accuracy < 4.1E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 5.26271911 Ry
hartree contribution = 2.32350095 Ry
xc contribution = -6.05805069 Ry
ewald contribution = -20.92722319 Ry
smearing contrib. (-TS) = 0.00013171 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -31.23
-0.00021230 -0.00000000 -0.00000000 -31.23 -0.00 -0.00
-0.00000000 -0.00021230 -0.00000000 -0.00 -31.23 -0.00
0.00000000 0.00000000 -0.00021230 0.00 0.00 -31.23
Writing output data file sic.save
init_run : 1.11s CPU 0.56s WALL ( 1 calls)
electrons : 7.16s CPU 3.60s WALL ( 1 calls)
forces : 0.08s CPU 0.04s WALL ( 1 calls)
stress : 0.24s CPU 0.12s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.84s CPU 0.42s WALL ( 1 calls)
potinit : 0.02s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 5.94s CPU 2.98s WALL ( 8 calls)
sum_band : 1.11s CPU 0.56s WALL ( 8 calls)
v_of_rho : 0.07s CPU 0.04s WALL ( 9 calls)
mix_rho : 0.04s CPU 0.02s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.24s CPU 0.12s WALL ( 304 calls)
cegterg : 5.74s CPU 2.88s WALL ( 128 calls)
Called by sum_band:
Called by *egterg:
h_psi : 6.26s CPU 3.14s WALL ( 417 calls)
g_psi : 0.05s CPU 0.02s WALL ( 273 calls)
cdiaghg : 0.02s CPU 0.01s WALL ( 401 calls)
Called by h_psi:
add_vuspsi : 0.04s CPU 0.02s WALL ( 417 calls)
General routines
calbec : 0.05s CPU 0.02s WALL ( 497 calls)
fft : 0.10s CPU 0.05s WALL ( 40 calls)
fftw : 6.60s CPU 3.29s WALL ( 3980 calls)
davcio : 0.00s CPU 0.00s WALL ( 16 calls)
Parallel routines
fft_scatter : 0.17s CPU 0.12s WALL ( 4020 calls)
PWSCF : 8.74s CPU 4.42s WALL
This run was terminated on: 12:24: 9 21Jun2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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