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Program PWSCF v.5.2.0 (svn rev. 11605) starts on 15Jul2015 at 12:36:36
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
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 941
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:
../pp/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= 110 Methfessel-Paxton smearing, width (Ry)= 0.0200
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.04 Mb ( 585, 4)
NL pseudopotentials 0.07 Mb ( 585, 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 ( 585, 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 2.4 secs
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 3.8 secs
total energy = -22.62638878 Ry
Harris-Foulkes estimate = -22.69686674 Ry
estimated scf accuracy < 0.13572267 Ry
iteration # 2 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.70E-03, avg # of iterations = 2.0
total cpu time spent up to now is 4.8 secs
total energy = -22.63799000 Ry
Harris-Foulkes estimate = -22.63861065 Ry
estimated scf accuracy < 0.00218161 Ry
iteration # 3 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.74E-05, avg # of iterations = 2.1
total cpu time spent up to now is 6.0 secs
total energy = -22.63837045 Ry
Harris-Foulkes estimate = -22.63838649 Ry
estimated scf accuracy < 0.00007433 Ry
iteration # 4 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.33E-07, avg # of iterations = 2.2
total cpu time spent up to now is 7.2 secs
total energy = -22.63838587 Ry
Harris-Foulkes estimate = -22.63838759 Ry
estimated scf accuracy < 0.00000291 Ry
iteration # 5 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.65E-08, avg # of iterations = 2.4
total cpu time spent up to now is 8.5 secs
total energy = -22.63838688 Ry
Harris-Foulkes estimate = -22.63838691 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 6 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.87E-10, avg # of iterations = 2.6
total cpu time spent up to now is 9.8 secs
total energy = -22.63838690 Ry
Harris-Foulkes estimate = -22.63838691 Ry
estimated scf accuracy < 2.1E-10 Ry
iteration # 7 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.58E-12, avg # of iterations = 3.4
total cpu time spent up to now is 11.3 secs
End of self-consistent calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
the Fermi energy is 13.1961 ev
! total energy = -22.63838690 Ry
Harris-Foulkes estimate = -22.63838690 Ry
estimated scf accuracy < 1.2E-12 Ry
The total energy is the sum of the following terms:
one-electron contribution = 8.32933016 Ry
hartree contribution = 1.83496546 Ry
xc contribution = -7.09158544 Ry
ewald contribution = -25.71114825 Ry
smearing contrib. (-TS) = 0.00005116 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= -0.15
-0.00000103 0.00000000 0.00000000 -0.15 0.00 0.00
0.00000000 -0.00000103 -0.00000000 0.00 -0.15 -0.00
0.00000000 -0.00000000 -0.00000103 0.00 -0.00 -0.15
Writing output data file diam.save
init_run : 1.70s CPU 2.09s WALL ( 1 calls)
electrons : 8.72s CPU 8.86s WALL ( 1 calls)
forces : 0.03s CPU 0.04s WALL ( 1 calls)
stress : 0.20s CPU 0.21s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.64s CPU 1.89s WALL ( 1 calls)
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 7.42s CPU 7.54s WALL ( 7 calls)
sum_band : 1.27s CPU 1.29s WALL ( 7 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.23s CPU 0.21s WALL ( 1870 calls)
cegterg : 7.20s CPU 7.33s WALL ( 770 calls)
Called by sum_band:
Called by *egterg:
h_psi : 8.18s CPU 8.39s WALL ( 2706 calls)
g_psi : 0.08s CPU 0.08s WALL ( 1826 calls)
cdiaghg : 0.14s CPU 0.26s WALL ( 2596 calls)
Called by h_psi:
add_vuspsi : 0.08s CPU 0.08s WALL ( 2706 calls)
General routines
calbec : 0.11s CPU 0.14s WALL ( 3256 calls)
fft : 0.01s CPU 0.06s WALL ( 36 calls)
fftw : 8.55s CPU 8.77s WALL ( 24964 calls)
davcio : 0.00s CPU 0.01s WALL ( 110 calls)
Parallel routines
fft_scatter : 0.30s CPU 0.35s WALL ( 25000 calls)
PWSCF : 10.89s CPU 11.86s WALL
This run was terminated on: 12:36:48 15Jul2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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