mirror of https://gitlab.com/QEF/q-e.git
235 lines
8.8 KiB
Plaintext
235 lines
8.8 KiB
Plaintext
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Program PWSCF v.4.3b starts on 25Mar2011 at 7:38:32
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Waiting for input...
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file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
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gamma-point specific algorithms are used
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Stick Mesh
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----------
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nst = 799, nstw = 97, nsts = 397
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n.st n.stw n.sts n.g n.gw n.gs
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min 1597 193 793 47833 2103 16879
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max 1597 193 793 47833 2103 16879
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1597 193 793 47833 2103 16879
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bravais-lattice index = 1
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lattice parameter (a_0) = 10.0000 a.u.
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unit-cell volume = 1000.0000 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 6.00
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number of Kohn-Sham states= 6
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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convergence threshold = 1.0E-06
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mixing beta = 0.2500
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PZ NOGX NOGC (1100)
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EXX-fraction = 0.00
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celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of a_0)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for O read from file O.pz-rrkjus.UPF
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MD5 check sum: 24fb942a68ef5d262e498166c462ef4a
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Pseudo is Ultrasoft, Zval = 6.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1269 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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O 6.00 15.99994 O ( 1.00)
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48 Sym.Ops. (with inversion)
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Cartesian axes
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site n. atom positions (a_0 units)
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1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 1
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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G cutoff = 506.6059 ( 23917 G-vectors) FFT grid: ( 45, 45, 45)
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G cutoff = 253.3030 ( 8440 G-vectors) smooth grid: ( 32, 32, 32)
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Occupations read from input
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2.0000 1.3333 1.3333 1.3333 0.0000 0.0000
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.10 Mb ( 1052, 6)
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NL pseudopotentials 0.13 Mb ( 1052, 8)
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Each V/rho on FFT grid 1.39 Mb ( 91125)
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Each G-vector array 0.18 Mb ( 23917)
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G-vector shells 0.00 Mb ( 424)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.19 Mb ( 1052, 24)
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Each subspace H/S matrix 0.00 Mb ( 24, 24)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 6)
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Arrays for rho mixing 11.12 Mb ( 91125, 8)
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Initial potential from superposition of free atoms
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starting charge 6.00000, renormalised to 6.00000
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negative rho (up, down): 0.104E-04 0.000E+00
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Starting wfc are 4 atomic + 2 random wfc
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total cpu time spent up to now is 0.55 secs
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per-process dynamical memory: 14.5 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 7.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 4.63E-06, avg # of iterations = 8.0
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negative rho (up, down): 0.861E-05 0.000E+00
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total cpu time spent up to now is 0.72 secs
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total energy = -31.29442832 Ry
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Harris-Foulkes estimate = -31.29443512 Ry
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estimated scf accuracy < 0.00028054 Ry
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iteration # 2 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 4.68E-06, avg # of iterations = 1.0
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negative rho (up, down): 0.119E-03 0.000E+00
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total cpu time spent up to now is 0.83 secs
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total energy = -31.29444080 Ry
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Harris-Foulkes estimate = -31.29443336 Ry
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estimated scf accuracy < 0.00012407 Ry
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iteration # 3 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 2.07E-06, avg # of iterations = 2.0
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negative rho (up, down): 0.208E-03 0.000E+00
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total cpu time spent up to now is 0.93 secs
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total energy = -31.29445412 Ry
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Harris-Foulkes estimate = -31.29445131 Ry
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estimated scf accuracy < 0.00001255 Ry
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iteration # 4 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 2.09E-07, avg # of iterations = 2.0
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negative rho (up, down): 0.708E-05 0.000E+00
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total cpu time spent up to now is 1.02 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
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-23.0773 -8.4543 -8.4543 -8.4542 -0.4304 4.4889
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highest occupied, lowest unoccupied level (ev): -8.4542 -0.4304
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! total energy = -31.29446109 Ry
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Harris-Foulkes estimate = -31.29445540 Ry
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estimated scf accuracy < 0.00000027 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -31.95314397 Ry
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hartree contribution = 17.14603573 Ry
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xc contribution = -6.27308185 Ry
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ewald contribution = -10.21427100 Ry
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convergence has been achieved in 4 iterations
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Writing output data file pwscf.save
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init_run : 0.49s CPU 0.50s WALL ( 1 calls)
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electrons : 0.45s CPU 0.48s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
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potinit : 0.03s CPU 0.04s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.06s CPU 0.07s WALL ( 5 calls)
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sum_band : 0.17s CPU 0.18s WALL ( 5 calls)
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v_of_rho : 0.07s CPU 0.07s WALL ( 5 calls)
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newd : 0.10s CPU 0.11s WALL ( 5 calls)
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mix_rho : 0.03s CPU 0.03s WALL ( 5 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 11 calls)
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regterg : 0.06s CPU 0.06s WALL ( 5 calls)
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Called by *egterg:
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h_psi : 0.05s CPU 0.05s WALL ( 26 calls)
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s_psi : 0.00s CPU 0.00s WALL ( 26 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 20 calls)
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rdiaghg : 0.00s CPU 0.00s WALL ( 24 calls)
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Called by h_psi:
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add_vuspsi : 0.00s CPU 0.00s WALL ( 26 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 31 calls)
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fft : 0.14s CPU 0.14s WALL ( 44 calls)
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ffts : 0.01s CPU 0.01s WALL ( 10 calls)
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fftw : 0.04s CPU 0.04s WALL ( 111 calls)
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interpolate : 0.04s CPU 0.05s WALL ( 10 calls)
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davcio : 0.00s CPU 0.00s WALL ( 4 calls)
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PWSCF : 1.05s CPU 1.10s WALL
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This run was terminated on: 7:38:33 25Mar2011
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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