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quantum-espresso/TDDFPT/Examples/CH4-PR/CH4-PR.pw-ref

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Program PWSCF v.4.99 starts on 12Jan2012 at 13: 6:19
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.php
Parallel version (MPI), running on 4 processors
R & G space division: proc/pool = 4
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
Waiting for input...
Reading input from stdin
Warning: card &IONS ignored
Warning: card / ignored
file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
gamma-point specific algorithms are used
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 1787 1787 445 113964 113964 14262
Max 1790 1790 450 113970 113970 14264
Sum 7153 7153 1789 455863 455863 57051
Tot 3577 3577 895
Title:
TDDFPT CH4 Test for projection
bravais-lattice index = 1
lattice parameter (alat) = 30.0000 a.u.
unit-cell volume = 27000.0000 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 30.000000 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) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for C read from file:
../pseudo/C.pz-vbc.UPF
MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 269 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for H read from file:
../pseudo/H.pz-vbc.UPF
MD5 check sum: 90becb985b714f09656c73597998d266
Pseudo is Norm-conserving, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 131 points, 0 beta functions with:
atomic species valence mass pseudopotential
C 4.00 1.00000 C ( 1.00)
H 1.00 1.00000 H ( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 H tau( 2) = ( 0.0404914 0.0404914 0.0404914 )
3 H tau( 3) = ( -0.0404914 -0.0404914 0.0404914 )
4 H tau( 4) = ( 0.0404914 -0.0404914 -0.0404914 )
5 H tau( 5) = ( -0.0404914 0.0404914 -0.0404914 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 227932 G-vectors FFT dimensions: ( 96, 96, 96)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.87 Mb ( 7131, 8)
NL pseudopotentials 0.11 Mb ( 7131, 1)
Each V/rho on FFT grid 3.38 Mb ( 221184)
Each G-vector array 0.43 Mb ( 56985)
G-vector shells 0.01 Mb ( 1880)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.74 Mb ( 7131, 32)
Each subspace H/S matrix 0.01 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 1, 8)
Arrays for rho mixing 27.00 Mb ( 221184, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.039302
starting charge 7.99987, renormalised to 8.00000
negative rho (up, down): 0.393E-01 0.000E+00
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.6 secs
per-process dynamical memory: 38.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.0
negative rho (up, down): 0.116E-01 0.000E+00
total cpu time spent up to now is 1.8 secs
total energy = -15.61234295 Ry
Harris-Foulkes estimate = -15.99276112 Ry
estimated scf accuracy < 0.55905247 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.99E-03, avg # of iterations = 3.0
negative rho (up, down): 0.615E-02 0.000E+00
total cpu time spent up to now is 3.1 secs
total energy = -15.73504884 Ry
Harris-Foulkes estimate = -15.84223600 Ry
estimated scf accuracy < 0.19881760 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.49E-03, avg # of iterations = 2.0
negative rho (up, down): 0.216E-03 0.000E+00
total cpu time spent up to now is 4.4 secs
total energy = -15.77628566 Ry
Harris-Foulkes estimate = -15.77835559 Ry
estimated scf accuracy < 0.00405796 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.07E-05, avg # of iterations = 16.0
negative rho (up, down): 0.293E-03 0.000E+00
total cpu time spent up to now is 7.4 secs
total energy = -15.77713531 Ry
Harris-Foulkes estimate = -15.77718905 Ry
estimated scf accuracy < 0.00013237 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.65E-06, avg # of iterations = 8.0
negative rho (up, down): 0.448E-06 0.000E+00
total cpu time spent up to now is 9.0 secs
total energy = -15.77714475 Ry
Harris-Foulkes estimate = -15.77715729 Ry
estimated scf accuracy < 0.00002707 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.38E-07, avg # of iterations = 1.0
total cpu time spent up to now is 9.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 28526 PWs) bands (ev):
-16.9081 -9.3074 -9.3074 -9.3073 -0.4491 0.1311 0.4247 0.4247
highest occupied, lowest unoccupied level (ev): -9.3073 -0.4491
! total energy = -15.77714681 Ry
Harris-Foulkes estimate = -15.77714689 Ry
estimated scf accuracy < 0.00000020 Ry
The total energy is the sum of the following terms:
one-electron contribution = -46.10003825 Ry
hartree contribution = 23.71636619 Ry
xc contribution = -6.06422314 Ry
ewald contribution = 12.67074838 Ry
convergence has been achieved in 6 iterations
Writing output data file ch4-pr.save
init_run : 0.53s CPU 0.56s WALL ( 1 calls)
electrons : 9.09s CPU 9.27s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.18s CPU 0.18s WALL ( 1 calls)
potinit : 0.16s CPU 0.17s WALL ( 1 calls)
Called by electrons:
c_bands : 5.92s CPU 5.99s WALL ( 6 calls)
sum_band : 1.27s CPU 1.28s WALL ( 6 calls)
v_of_rho : 0.74s CPU 0.76s WALL ( 7 calls)
mix_rho : 0.50s CPU 0.52s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 13 calls)
regterg : 5.91s CPU 5.98s WALL ( 6 calls)
Called by *egterg:
h_psi : 5.51s CPU 5.57s WALL ( 41 calls)
g_psi : 0.04s CPU 0.04s WALL ( 34 calls)
rdiaghg : 0.02s CPU 0.02s WALL ( 40 calls)
Called by h_psi:
add_vuspsi : 0.01s CPU 0.01s WALL ( 41 calls)
General routines
calbec : 0.11s CPU 0.11s WALL ( 41 calls)
fft : 1.16s CPU 1.18s WALL ( 27 calls)
fftw : 5.25s CPU 5.31s WALL ( 234 calls)
Parallel routines
fft_scatter : 2.61s CPU 2.67s WALL ( 261 calls)
PWSCF : 10.07s CPU 10.32s WALL
This run was terminated on: 13: 6:30 12Jan2012
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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