mirror of https://gitlab.com/QEF/q-e.git
469 lines
18 KiB
Plaintext
469 lines
18 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:16:14
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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/quote
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Parallel version (MPI), running on 4 processors
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R & G space division: proc/nbgrp/npool/nimage = 4
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Reading data from directory:
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/home/pietro/espresso-svn/tempdir/nickel.save
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 112 40 15 1604 351 82
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Max 113 41 16 1607 354 83
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Sum 451 163 61 6423 1411 331
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Check: negative/imaginary core charge= -0.000020 0.000000
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Calculation of q = 0.0000000 0.0000000 1.0000000
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 112 40 21 1604 351 132
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Max 113 41 22 1607 354 135
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Sum 451 163 85 6423 1411 531
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Title:
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phonons of Ni at X
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bravais-lattice index = 2
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lattice parameter (alat) = 6.6500 a.u.
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unit-cell volume = 73.5199 (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 = 10.00
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number of Kohn-Sham states= 18
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kinetic-energy cutoff = 27.0000 Ry
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charge density cutoff = 300.0000 Ry
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Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
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Noncollinear calculation without spin-orbit
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celldm(1)= 6.650000 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 alat)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Ni read from file:
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./Ni.pbe-nd-rrkjus.UPF
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MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2
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Pseudo is Ultrasoft + core correction, Zval = 10.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1203 points, 6 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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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Ni 10.00 58.69340 Ni( 1.00)
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16 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 216 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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Number of k-points >= 100: set verbosity='high' to print them.
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Dense grid: 6423 G-vectors FFT dimensions: ( 27, 27, 27)
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Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 1.61Mb
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Estimated total allocated dynamical RAM > 6.44Mb
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Check: negative/imaginary core charge= -0.000020 0.000000
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The potential is recalculated from file :
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/home/pietro/espresso-svn/tempdir/_ph0/nickel.save/charge-density.dat
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Starting wfc are 12 atomic + 6 random wfc
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.00E-10, avg # of iterations = 14.2
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total cpu time spent up to now is 18.4 secs
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End of band structure calculation
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Number of k-points >= 100: set verbosity='high' to print the bands.
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the Fermi energy is 14.2603 ev
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Writing output data file nickel.save
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Fixed quantization axis for GGA: -0.000000 1.000000 -0.000000
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phonons of Ni at X
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bravais-lattice index = 2
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lattice parameter (alat) = 6.6500 a.u.
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unit-cell volume = 73.5199 (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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kinetic-energy cut-off = 27.0000 Ry
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charge density cut-off = 300.0000 Ry
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convergence threshold = 1.0E-16
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
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Noncollinear calculation without spin-orbit
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celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000
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celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.5000 0.0000 0.5000 )
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a(2) = ( 0.0000 0.5000 0.5000 )
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a(3) = ( -0.5000 0.5000 0.0000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.0000 -1.0000 1.0000 )
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b(2) = ( 1.0000 1.0000 1.0000 )
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b(3) = ( -1.0000 1.0000 -1.0000 )
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Atoms inside the unit cell:
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Cartesian axes
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site n. atom mass positions (alat units)
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1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 )
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Computing dynamical matrix for
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q = ( 0.0000000 0.0000000 1.0000000 )
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8 Sym.Ops. (no q -> -q+G )
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G cutoff = 336.0507 ( 1607 G-vectors) FFT grid: ( 27, 27, 27)
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G cutoff = 120.9783 ( 354 G-vectors) smooth grid: ( 15, 15, 15)
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number of k points= 216 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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PseudoPot. # 1 for Ni read from file:
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./Ni.pbe-nd-rrkjus.UPF
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MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2
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Pseudo is Ultrasoft + core correction, Zval = 10.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1203 points, 6 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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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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Mode symmetry, D_2h (mmm) point group:
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Atomic displacements:
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There are 3 irreducible representations
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Representation 1 1 modes -B_1u To be done
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Representation 2 1 modes -B_2u To be done
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Representation 3 1 modes -B_3u To be done
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Alpha used in Ewald sum = 2.8000
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PHONON : 18.15s CPU 23.25s WALL
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Representation # 1 mode # 1
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Self-consistent Calculation
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iter # 1 total cpu time : 25.7 secs av.it.: 4.9
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.476E-05
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iter # 2 total cpu time : 28.1 secs av.it.: 7.7
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thresh= 7.400E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.185E-05
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iter # 3 total cpu time : 30.7 secs av.it.: 7.2
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thresh= 5.643E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.082E-09
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iter # 4 total cpu time : 33.3 secs av.it.: 7.3
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thresh= 6.389E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.666E-11
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iter # 5 total cpu time : 35.5 secs av.it.: 6.6
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thresh= 6.055E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.176E-12
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iter # 6 total cpu time : 37.8 secs av.it.: 7.1
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thresh= 1.085E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.548E-15
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iter # 7 total cpu time : 40.2 secs av.it.: 7.3
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thresh= 7.448E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.637E-17
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iter # 8 total cpu time : 42.6 secs av.it.: 7.2
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thresh= 8.739E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.260E-17
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 mode # 2
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Self-consistent Calculation
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iter # 1 total cpu time : 44.9 secs av.it.: 4.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.625E-06
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iter # 2 total cpu time : 47.4 secs av.it.: 7.9
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thresh= 2.574E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.584E-07
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iter # 3 total cpu time : 49.9 secs av.it.: 7.7
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thresh= 5.083E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.503E-09
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iter # 4 total cpu time : 52.2 secs av.it.: 7.1
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thresh= 3.877E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.603E-12
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iter # 5 total cpu time : 54.6 secs av.it.: 7.2
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thresh= 1.613E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.865E-14
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iter # 6 total cpu time : 57.0 secs av.it.: 7.4
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thresh= 2.422E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.505E-15
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iter # 7 total cpu time : 59.5 secs av.it.: 8.0
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thresh= 5.005E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.891E-17
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iter # 8 total cpu time : 62.3 secs av.it.: 7.9
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thresh= 7.676E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.594E-18
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 3 mode # 3
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Self-consistent Calculation
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iter # 1 total cpu time : 64.8 secs av.it.: 4.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.625E-06
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iter # 2 total cpu time : 67.3 secs av.it.: 7.9
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thresh= 2.574E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.584E-07
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iter # 3 total cpu time : 70.1 secs av.it.: 7.7
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thresh= 5.083E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.503E-09
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iter # 4 total cpu time : 72.5 secs av.it.: 7.1
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thresh= 3.877E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.603E-12
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iter # 5 total cpu time : 74.9 secs av.it.: 7.2
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thresh= 1.613E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.865E-14
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iter # 6 total cpu time : 77.3 secs av.it.: 7.4
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thresh= 2.422E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.506E-15
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iter # 7 total cpu time : 79.8 secs av.it.: 8.0
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thresh= 5.006E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.893E-17
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iter # 8 total cpu time : 82.3 secs av.it.: 7.9
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thresh= 7.677E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.679E-18
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End of self-consistent calculation
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Convergence has been achieved
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Number of q in the star = 2
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List of q in the star:
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1 0.000000000 0.000000000 1.000000000
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2 1.000000000 0.000000000 0.000000000
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Diagonalizing the dynamical matrix
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q = ( 0.000000000 0.000000000 1.000000000 )
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**************************************************************************
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freq ( 1) = 6.382312 [THz] = 212.891027 [cm-1]
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freq ( 2) = 6.382357 [THz] = 212.892523 [cm-1]
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freq ( 3) = 8.906622 [THz] = 297.092916 [cm-1]
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**************************************************************************
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Mode symmetry, D_2h (mmm) [C_2h (2/m) ] magnetic point group:
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freq ( 1 - 1) = 212.9 [cm-1] --> B_2u
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freq ( 2 - 2) = 212.9 [cm-1] --> B_3u
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freq ( 3 - 3) = 297.1 [cm-1] --> B_1u
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init_run : 0.24s CPU 0.35s WALL ( 1 calls)
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electrons : 14.23s CPU 18.03s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
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potinit : 0.03s CPU 0.03s WALL ( 1 calls)
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Called by electrons:
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c_bands : 14.22s CPU 18.02s WALL ( 1 calls)
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v_of_rho : 0.04s CPU 0.05s WALL ( 2 calls)
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newd : 0.02s CPU 0.03s WALL ( 2 calls)
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Called by c_bands:
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init_us_2 : 0.12s CPU 0.16s WALL ( 3564 calls)
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cegterg : 13.58s CPU 17.15s WALL ( 223 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 26.25s CPU 35.84s WALL ( 26146 calls)
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s_psi : 3.88s CPU 4.71s WALL ( 51384 calls)
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g_psi : 0.02s CPU 0.03s WALL ( 3061 calls)
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cdiaghg : 6.18s CPU 7.42s WALL ( 3277 calls)
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Called by h_psi:
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h_psi:pot : 26.06s CPU 35.67s WALL ( 26146 calls)
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h_psi:calbec : 2.20s CPU 3.06s WALL ( 26146 calls)
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vloc_psi : 21.81s CPU 29.98s WALL ( 26146 calls)
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add_vuspsi : 1.96s CPU 2.54s WALL ( 26146 calls)
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General routines
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calbec : 5.23s CPU 7.47s WALL ( 57108 calls)
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fft : 0.37s CPU 0.71s WALL ( 1264 calls)
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ffts : 0.01s CPU 0.03s WALL ( 548 calls)
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fftw : 19.91s CPU 28.91s WALL ( 1249472 calls)
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interpolate : 0.06s CPU 0.07s WALL ( 212 calls)
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davcio : 0.18s CPU 0.31s WALL ( 14046 calls)
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Parallel routines
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fft_scatter : 10.70s CPU 18.24s WALL ( 1251284 calls)
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PHONON : 1m 1.50s CPU 1m22.48s WALL
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INITIALIZATION:
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phq_setup : 0.10s CPU 0.12s WALL ( 1 calls)
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phq_init : 2.80s CPU 3.75s WALL ( 1 calls)
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phq_init : 2.80s CPU 3.75s WALL ( 1 calls)
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set_drhoc : 0.16s CPU 0.20s WALL ( 3 calls)
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init_vloc : 0.01s CPU 0.01s WALL ( 2 calls)
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init_us_1 : 0.37s CPU 0.53s WALL ( 2 calls)
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newd : 0.02s CPU 0.03s WALL ( 2 calls)
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dvanqq : 0.11s CPU 0.16s WALL ( 1 calls)
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drho : 1.97s CPU 2.64s WALL ( 1 calls)
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DYNAMICAL MATRIX:
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dynmat0 : 0.55s CPU 0.72s WALL ( 1 calls)
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phqscf : 43.34s CPU 59.22s WALL ( 1 calls)
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dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls)
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phqscf : 43.34s CPU 59.22s WALL ( 1 calls)
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solve_linter : 42.96s CPU 58.74s WALL ( 3 calls)
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drhodv : 0.38s CPU 0.47s WALL ( 3 calls)
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dynmat0 : 0.55s CPU 0.72s WALL ( 1 calls)
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dynmat_us : 0.42s CPU 0.58s WALL ( 1 calls)
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d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
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dynmatcc : 0.12s CPU 0.14s WALL ( 1 calls)
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dynmat_us : 0.42s CPU 0.58s WALL ( 1 calls)
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addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 43.34s CPU 59.22s WALL ( 1 calls)
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solve_linter : 42.96s CPU 58.74s WALL ( 3 calls)
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solve_linter : 42.96s CPU 58.74s WALL ( 3 calls)
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dvqpsi_us : 1.36s CPU 1.68s WALL ( 324 calls)
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ortho : 1.49s CPU 2.26s WALL ( 2592 calls)
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cgsolve : 31.52s CPU 43.36s WALL ( 2592 calls)
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incdrhoscf : 3.14s CPU 4.07s WALL ( 2592 calls)
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addusddens : 0.58s CPU 0.66s WALL ( 27 calls)
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vpsifft : 1.85s CPU 2.83s WALL ( 2268 calls)
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dv_of_drho : 0.32s CPU 0.43s WALL ( 24 calls)
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mix_pot : 0.04s CPU 0.09s WALL ( 24 calls)
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psymdvscf : 0.31s CPU 0.36s WALL ( 24 calls)
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newdq : 0.46s CPU 0.55s WALL ( 24 calls)
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adddvscf : 0.54s CPU 0.70s WALL ( 2268 calls)
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drhodvus : 0.00s CPU 0.00s WALL ( 3 calls)
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dvqpsi_us : 1.36s CPU 1.68s WALL ( 324 calls)
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dvqpsi_us_on : 1.02s CPU 1.07s WALL ( 324 calls)
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cgsolve : 31.52s CPU 43.36s WALL ( 2592 calls)
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ch_psi : 30.22s CPU 41.31s WALL ( 22646 calls)
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ch_psi : 30.22s CPU 41.31s WALL ( 22646 calls)
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h_psi : 26.25s CPU 35.84s WALL ( 26146 calls)
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last : 6.29s CPU 8.84s WALL ( 22646 calls)
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h_psi : 26.25s CPU 35.84s WALL ( 26146 calls)
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add_vuspsi : 1.96s CPU 2.54s WALL ( 26146 calls)
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incdrhoscf : 3.14s CPU 4.07s WALL ( 2592 calls)
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drhodvus : 0.00s CPU 0.00s WALL ( 3 calls)
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General routines
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calbec : 5.23s CPU 7.47s WALL ( 57108 calls)
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fft : 0.37s CPU 0.71s WALL ( 1264 calls)
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ffts : 0.01s CPU 0.03s WALL ( 548 calls)
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fftw : 19.91s CPU 28.91s WALL ( 1249472 calls)
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davcio : 0.18s CPU 0.31s WALL ( 14046 calls)
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write_rec : 0.04s CPU 0.06s WALL ( 27 calls)
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PHONON : 1m 1.50s CPU 1m22.49s WALL
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This run was terminated on: 13:17:36 7Dec2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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