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Program PWSCF v.5.4.0 (svn rev. 12464) starts on 7Jun2016 at 18:34: 4
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_3.98148.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 367 367 121 4645 4645 893
bravais-lattice index = 2
lattice parameter (alat) = 6.6425 a.u.
unit-cell volume = 73.2698 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 7.96
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)= 6.642450 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 C read from file:
./C_3.98148.UPF
MD5 check sum: 8b65adcd36341f53911399f4b6efa59f
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
C 3.98 12.01078 C ( 1.00)
48 Sym. Ops., with inversion, found (24 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 C 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: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.04 Mb ( 589, 4)
NL pseudopotentials 0.07 Mb ( 589, 8)
Each V/rho on FFT grid 0.21 Mb ( 13824)
Each G-vector array 0.04 Mb ( 4645)
G-vector shells 0.00 Mb ( 92)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.14 Mb ( 589, 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 1.69 Mb ( 13824, 8)
Initial potential from superposition of free atoms
starting charge 7.96289, renormalised to 7.96296
Starting wfc are 18 randomized atomic wfcs
total cpu time spent up to now is 0.2 secs
per-process dynamical memory: 6.0 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 0.3 secs
total energy = -22.62600744 Ry
Harris-Foulkes estimate = -22.69660731 Ry
estimated scf accuracy < 0.13594375 Ry
iteration # 2 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.71E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -22.63764049 Ry
Harris-Foulkes estimate = -22.63826507 Ry
estimated scf accuracy < 0.00219796 Ry
iteration # 3 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.76E-05, avg # of iterations = 2.1
total cpu time spent up to now is 0.4 secs
total energy = -22.63796365 Ry
Harris-Foulkes estimate = -22.63797723 Ry
estimated scf accuracy < 0.00007037 Ry
iteration # 4 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.84E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -22.63797941 Ry
Harris-Foulkes estimate = -22.63798031 Ry
estimated scf accuracy < 0.00000153 Ry
iteration # 5 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.93E-08, avg # of iterations = 2.6
total cpu time spent up to now is 0.6 secs
total energy = -22.63798011 Ry
Harris-Foulkes estimate = -22.63798014 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 6 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.41E-10, avg # of iterations = 2.1
total cpu time spent up to now is 0.7 secs
total energy = -22.63798013 Ry
Harris-Foulkes estimate = -22.63798013 Ry
estimated scf accuracy < 3.1E-10 Ry
iteration # 7 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.87E-12, avg # of iterations = 3.1
total cpu time spent up to now is 0.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
-8.0055 13.7986 13.7986 13.7986
k =-0.1667 0.1667-0.1667 ( 570 PWs) bands (ev):
-7.2109 10.0013 12.7371 12.7371
k =-0.3333 0.3333-0.3333 ( 589 PWs) bands (ev):
-4.8750 4.2948 11.4013 11.4013
k = 0.5000-0.5000 0.5000 ( 580 PWs) bands (ev):
-1.8681 0.0421 10.9078 10.9078
k = 0.0000 0.3333 0.0000 ( 572 PWs) bands (ev):
-6.9471 11.1243 11.1243 11.6634
k =-0.1667 0.5000-0.1667 ( 579 PWs) bands (ev):
-5.1260 6.5064 9.8216 10.3647
k = 0.6667-0.3333 0.6667 ( 574 PWs) bands (ev):
-1.9861 1.5493 8.7466 9.6920
k = 0.5000-0.1667 0.5000 ( 575 PWs) bands (ev):
-3.1307 3.1041 8.0231 10.7369
k = 0.3333 0.0000 0.3333 ( 572 PWs) bands (ev):
-5.9022 8.0966 8.8413 12.3799
k = 0.0000 0.6667 0.0000 ( 576 PWs) bands (ev):
-3.8432 6.7389 8.2932 8.2932
k = 0.8333-0.1667 0.8333 ( 576 PWs) bands (ev):
-1.1568 3.6382 5.8664 7.9575
k = 0.6667-0.0000 0.6667 ( 572 PWs) bands (ev):
-0.2385 2.8459 4.0666 8.9456
k = 0.0000-1.0000 0.0000 ( 588 PWs) bands (ev):
1.0060 1.0060 7.2737 7.2737
k = 0.6667-0.3333 1.0000 ( 574 PWs) bands (ev):
-2.8636 5.1451 6.2581 8.8345
k = 0.5000-0.1667 0.8333 ( 574 PWs) bands (ev):
-0.0613 1.8684 5.8454 7.6333
k =-0.3333-1.0000 0.0000 ( 584 PWs) bands (ev):
1.6249 1.6249 5.6778 5.6778
the Fermi energy is 12.9067 ev
! total energy = -22.63798013 Ry
Harris-Foulkes estimate = -22.63798013 Ry
estimated scf accuracy < 2.4E-12 Ry
The total energy is the sum of the following terms:
one-electron contribution = 8.32881611 Ry
hartree contribution = 1.83649038 Ry
xc contribution = -7.09212311 Ry
ewald contribution = -25.71114825 Ry
smearing contrib. (-TS) = -0.00001526 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (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
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 0.56
0.00000382 0.00000000 0.00000000 0.56 0.00 0.00
0.00000000 0.00000382 -0.00000000 0.00 0.56 -0.00
0.00000000 -0.00000000 0.00000382 0.00 -0.00 0.56
Writing output data file diam.save
init_run : 0.34s CPU 0.18s WALL ( 1 calls)
electrons : 1.17s CPU 0.59s WALL ( 1 calls)
forces : 0.02s CPU 0.01s WALL ( 1 calls)
stress : 0.07s CPU 0.04s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.24s CPU 0.12s WALL ( 1 calls)
potinit : 0.01s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.93s CPU 0.47s WALL ( 7 calls)
sum_band : 0.21s CPU 0.10s WALL ( 7 calls)
v_of_rho : 0.02s CPU 0.01s WALL ( 8 calls)
mix_rho : 0.01s CPU 0.00s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.06s CPU 0.02s WALL ( 272 calls)
cegterg : 0.90s CPU 0.45s WALL ( 112 calls)
Called by sum_band:
Called by *egterg:
h_psi : 1.00s CPU 0.50s WALL ( 382 calls)
g_psi : 0.01s CPU 0.00s WALL ( 254 calls)
cdiaghg : 0.02s CPU 0.01s WALL ( 366 calls)
Called by h_psi:
add_vuspsi : 0.02s CPU 0.01s WALL ( 382 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 462 calls)
fft : 0.02s CPU 0.01s WALL ( 36 calls)
fftw : 1.10s CPU 0.50s WALL ( 3544 calls)
davcio : 0.00s CPU 0.00s WALL ( 16 calls)
Parallel routines
fft_scatter : 0.02s CPU 0.03s WALL ( 3580 calls)
PWSCF : 1.71s CPU 0.87s WALL
This run was terminated on: 18:34: 5 7Jun2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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