mirror of https://gitlab.com/QEF/q-e.git
483 lines
17 KiB
Plaintext
483 lines
17 KiB
Plaintext
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Program PWSCF v.6.7GPU starts on 19May2021 at 22:22: 8
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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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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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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 1 processors
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MPI processes distributed on 1 nodes
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Using CP units for velocities
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file H.pbe-vbc.UPF: wavefunction(s) 0S renormalized
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file O.pbe-mt.UPF: wavefunction(s) 4f renormalized
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Cannot open trajectory file. I can calculate only a single step from input file
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 1281 1281 325 34265 34265 4337
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Using Slab Decomposition
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bravais-lattice index = 0
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lattice parameter (alat) = 10.0000 a.u.
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unit-cell volume = 1000.0000 (a.u.)^3
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number of atoms/cell = 3
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number of atomic types = 2
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number of electrons = 8.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 40.0000 Ry
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charge density cutoff = 160.0000 Ry
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scf convergence threshold = 1.0E-11
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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energy convergence thresh.= 0.0E+00
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force convergence thresh. = 0.0E+00
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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nstep = 50
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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 alat)
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a(1) = ( -0.562667 0.496057 -0.661312 )
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a(2) = ( -0.122534 0.741076 0.660145 )
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a(3) = ( 0.817552 0.452475 -0.356195 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -0.562667 0.496057 -0.661312 )
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b(2) = ( -0.122534 0.741076 0.660145 )
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b(3) = ( 0.817552 0.452475 -0.356195 )
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PseudoPot. # 1 for H read from file:
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../../pseudo/H.pbe-vbc.UPF
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MD5 check sum: 65927ac6c32861be1224e6d13a099887
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Pseudo is Norm-conserving, Zval = 1.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 325 points, 0 beta functions with:
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PseudoPot. # 2 for O read from file:
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../../pseudo/O.pbe-mt.UPF
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MD5 check sum: 9f08e35405c7f04ae91f5f46c062ee95
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Pseudo is Norm-conserving, Zval = 6.0
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Generated using Fritz-Haber code, data in Abinit PP tables
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Using radial grid of 473 points, 3 beta functions with:
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l(1) = 0
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l(2) = 1
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l(3) = 3
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atomic species valence mass pseudopotential
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H 1.00 1.00000 H ( 1.00)
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O 6.00 16.00000 O ( 1.00)
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No symmetry found
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Cartesian axes
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site n. atom positions (alat units)
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1 H tau( 1) = ( -0.0000076 0.0000592 0.0001085 )
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2 H tau( 2) = ( -0.0003859 -0.0001469 -0.0000065 )
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3 O tau( 3) = ( 0.0000246 0.0000055 -0.0000064 )
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number of k points= 1
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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Dense grid: 17133 G-vectors FFT dimensions: ( 45, 45, 45)
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Estimated max dynamical RAM per process > 16.39 MB
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Initial potential from superposition of free atoms
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starting charge 7.99997, renormalised to 8.00000
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negative rho (up, down): 7.285E-04 0.000E+00
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Starting wfcs are 18 randomized atomic wfcs
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charge density from previous step
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negative rho (up, down): 7.285E-04 0.000E+00
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total cpu time spent up to now is 0.6 secs
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Self-consistent Calculation
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iteration # 1 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-03, avg # of iterations = 4.0
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negative rho (up, down): 8.953E-05 0.000E+00
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total cpu time spent up to now is 0.7 secs
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total energy = 4070.85166264 Ry
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estimated scf accuracy < 6.28307906 Ry
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iteration # 2 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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negative rho (up, down): 2.369E-05 0.000E+00
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total cpu time spent up to now is 0.8 secs
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total energy = 4069.45528855 Ry
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estimated scf accuracy < 0.50462805 Ry
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iteration # 3 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.31E-03, avg # of iterations = 2.0
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negative rho (up, down): 7.015E-05 0.000E+00
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total cpu time spent up to now is 0.9 secs
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total energy = 4069.27328987 Ry
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estimated scf accuracy < 0.02332905 Ry
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iteration # 4 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.92E-04, avg # of iterations = 2.0
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negative rho (up, down): 4.078E-07 0.000E+00
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total cpu time spent up to now is 1.0 secs
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total energy = 4069.33701491 Ry
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estimated scf accuracy < 0.11519120 Ry
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iteration # 5 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.92E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 1.1 secs
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total energy = 4069.31598945 Ry
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estimated scf accuracy < 0.00014354 Ry
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iteration # 6 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.79E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 1.2 secs
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total energy = 4069.31593064 Ry
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estimated scf accuracy < 0.00004674 Ry
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iteration # 7 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.84E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 1.3 secs
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total energy = 4069.31592596 Ry
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estimated scf accuracy < 0.00000220 Ry
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iteration # 8 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.75E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 1.4 secs
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total energy = 4069.31592579 Ry
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estimated scf accuracy < 0.00000017 Ry
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iteration # 9 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.12E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 1.5 secs
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total energy = 4069.31592577 Ry
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estimated scf accuracy < 8.7E-09 Ry
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iteration # 10 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.09E-10, avg # of iterations = 1.0
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total cpu time spent up to now is 1.6 secs
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total energy = 4069.31592577 Ry
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estimated scf accuracy < 4.7E-09 Ry
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iteration # 11 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.85E-11, avg # of iterations = 2.0
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total cpu time spent up to now is 1.7 secs
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total energy = 4069.31592577 Ry
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estimated scf accuracy < 4.9E-10 Ry
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iteration # 12 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.09E-12, avg # of iterations = 2.0
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total cpu time spent up to now is 1.8 secs
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total energy = 4069.31592577 Ry
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estimated scf accuracy < 4.2E-11 Ry
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iteration # 13 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.24E-13, avg # of iterations = 1.0
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total cpu time spent up to now is 1.9 secs
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total energy = 4069.31592577 Ry
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estimated scf accuracy < 1.0E-11 Ry
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iteration # 14 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.27E-13, avg # of iterations = 2.0
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total cpu time spent up to now is 2.0 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 2169 PWs) bands (ev):
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-35.8975 -12.3588 -12.3559 -12.3558
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highest occupied level (ev): -12.3558
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! total energy = 4069.31592577 Ry
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estimated scf accuracy < 2.8E-13 Ry
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convergence has been achieved in 14 iterations
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charge density from previous step
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total cpu time spent up to now is 2.1 secs
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Self-consistent Calculation
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iteration # 1 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-07, avg # of iterations = 4.0
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total cpu time spent up to now is 2.2 secs
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total energy = 12294.76900386 Ry
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estimated scf accuracy < 0.00041363 Ry
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iteration # 2 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.17E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 2.3 secs
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total energy = 12294.76896252 Ry
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estimated scf accuracy < 0.00000787 Ry
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iteration # 3 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.83E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 2.4 secs
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total energy = 12294.76896225 Ry
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estimated scf accuracy < 0.00000020 Ry
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iteration # 4 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.53E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 2.5 secs
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total energy = 12294.76896223 Ry
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estimated scf accuracy < 2.5E-09 Ry
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iteration # 5 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.09E-11, avg # of iterations = 2.0
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total cpu time spent up to now is 2.6 secs
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total energy = 12294.76896223 Ry
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estimated scf accuracy < 2.6E-10 Ry
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iteration # 6 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.25E-12, avg # of iterations = 2.0
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total cpu time spent up to now is 2.7 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 2169 PWs) bands (ev):
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-35.8969 -12.3571 -12.3565 -12.3565
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highest occupied level (ev): -12.3565
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! total energy = 12294.76896223 Ry
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estimated scf accuracy < 2.9E-12 Ry
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convergence has been achieved in 6 iterations
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ROUTINE_ZERO BEGINNING
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check_charge 3.9999999999999609
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zero_current : 0.04s CPU 0.05s WALL ( 1 calls)
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ZERO CURRENT CALCULATED
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routine_zero : 0.04s CPU 0.05s WALL ( 1 calls)
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calcolo_i : 0.00s CPU 0.00s WALL ( 1 calls)
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IONIC CURRENT CALCULATED
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charge density from previous step
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total cpu time spent up to now is 2.8 secs
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Self-consistent Calculation
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iteration # 1 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-07, avg # of iterations = 4.0
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total cpu time spent up to now is 2.9 secs
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total energy = 2116.76779260 Ry
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estimated scf accuracy < 0.00041336 Ry
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iteration # 2 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.17E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 3.0 secs
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total energy = 2116.76775137 Ry
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estimated scf accuracy < 0.00000789 Ry
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iteration # 3 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.87E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 3.1 secs
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total energy = 2116.76775108 Ry
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estimated scf accuracy < 0.00000020 Ry
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iteration # 4 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.52E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 3.2 secs
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total energy = 2116.76775107 Ry
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estimated scf accuracy < 4.2E-09 Ry
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iteration # 5 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.28E-11, avg # of iterations = 2.0
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total cpu time spent up to now is 3.3 secs
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total energy = 2116.76775107 Ry
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estimated scf accuracy < 5.2E-10 Ry
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iteration # 6 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.52E-12, avg # of iterations = 2.0
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total cpu time spent up to now is 3.3 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 2169 PWs) bands (ev):
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-35.9006 -12.3625 -12.3547 -12.3543
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highest occupied level (ev): -12.3543
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! total energy = 2116.76775107 Ry
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estimated scf accuracy < 5.3E-12 Ry
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convergence has been achieved in 6 iterations
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charge density from previous step
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BEGIN: HARTREE & KOHN
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check_charge 4.0000000000000169
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check_charge 4.0000000000000036
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check_charge 3.9999999999999609
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hartree_curr : 0.03s CPU 0.03s WALL ( 1 calls)
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HARTREE CURRENT CALCULATED
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xc_current : 0.02s CPU 0.02s WALL ( 1 calls)
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X-C CURRENT CALCULATED
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charge density from previous step
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project : 0.16s CPU 0.20s WALL ( 1 calls)
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kohn-first : 0.00s CPU 0.00s WALL ( 1 calls)
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kohn-second : 0.00s CPU 0.00s WALL ( 1 calls)
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KOHN POLARIZATION 1 COMPLETED
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project : 0.34s CPU 0.40s WALL ( 2 calls)
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kohn-first : 0.00s CPU 0.00s WALL ( 2 calls)
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kohn-second : 0.00s CPU 0.00s WALL ( 2 calls)
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KOHN POLARIZATION 2 COMPLETED
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project : 0.49s CPU 0.59s WALL ( 3 calls)
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kohn-first : 0.00s CPU 0.00s WALL ( 3 calls)
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kohn-second : 0.00s CPU 0.00s WALL ( 3 calls)
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KOHN POLARIZATION 3 COMPLETED
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kohn_current : 0.55s CPU 0.67s WALL ( 1 calls)
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KOHN CURRENT CALCULATED
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total energy current: 0.435727396538E+02 0.609507959074E+02 0.653308742009E+01
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center of mass velocity of type 1: -0.655865195716E-02 0.388259909892E-02 0.309411879974E-02
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center of mass velocity of type 2: 0.117835578422E-01 -0.709993756873E-02 -0.537011079675E-02
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Finished reading trajectory at step 0
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init_run : 0.18s CPU 0.26s WALL ( 1 calls)
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electrons : 2.11s CPU 2.59s WALL ( 3 calls)
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update_pot : 0.24s CPU 0.34s WALL ( 5 calls)
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Called by init_run:
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wfcinit : 0.04s CPU 0.08s WALL ( 1 calls)
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potinit : 0.08s CPU 0.11s WALL ( 1 calls)
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hinit0 : 0.05s CPU 0.06s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.60s CPU 0.68s WALL ( 26 calls)
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sum_band : 0.25s CPU 0.26s WALL ( 28 calls)
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v_of_rho : 1.42s CPU 1.85s WALL ( 32 calls)
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mix_rho : 0.12s CPU 0.18s WALL ( 26 calls)
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Called by c_bands:
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init_us_2 : 0.05s CPU 0.05s WALL ( 58 calls)
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regterg : 0.56s CPU 0.64s WALL ( 26 calls)
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Called by *egterg:
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rdiaghg : 0.00s CPU 0.00s WALL ( 79 calls)
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h_psi : 0.96s CPU 1.14s WALL ( 160 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 55 calls)
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Called by h_psi:
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h_psi:calbec : 0.04s CPU 0.05s WALL ( 160 calls)
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vloc_psi : 0.90s CPU 1.07s WALL ( 160 calls)
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add_vuspsi : 0.02s CPU 0.02s WALL ( 160 calls)
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General routines
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calbec : 0.06s CPU 0.07s WALL ( 260 calls)
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fft : 0.52s CPU 0.67s WALL ( 255 calls)
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ffts : 0.07s CPU 0.08s WALL ( 35 calls)
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fftw : 0.92s CPU 1.08s WALL ( 680 calls)
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Parallel routines
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PWSCF : 3.36s CPU 4.16s WALL
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This run was terminated on: 22:22:12 19May2021
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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