mirror of https://gitlab.com/QEF/q-e.git
535 lines
21 KiB
Plaintext
535 lines
21 KiB
Plaintext
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Program PWSCF v.6.3 starts on 25Aug2018 at 21:15: 9
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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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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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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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Reading input from noncolin-hyb.in
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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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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
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EXX-fraction = 0.25
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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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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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EXX: setup a grid of 16 q-points centered on each k-point
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(k+q)-points:
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0.2500000 0.2500000 0.2500000 1 1
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-0.2500000 0.7500000 -0.2500000 2 23
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-0.2500000 -0.2500000 -0.2500000 1 6
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0.2500000 -0.7500000 0.2500000 2 15
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-0.2500000 -0.2500000 0.7500000 2 2
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-0.7500000 0.2500000 0.2500000 2 11
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0.2500000 0.2500000 -0.7500000 2 5
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0.7500000 -0.2500000 -0.2500000 2 20
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0.2500000 0.2500000 0.7500000 2 1
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-0.2500000 0.7500000 0.2500000 2 13
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-0.2500000 -0.2500000 0.2500000 1 2
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-0.7500000 0.2500000 -0.2500000 2 19
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-0.2500000 -0.2500000 -0.7500000 2 6
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0.2500000 -0.7500000 -0.2500000 2 24
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0.2500000 0.2500000 -0.2500000 1 5
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0.7500000 -0.2500000 0.2500000 2 9
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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 42 42 13 367 367 70
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Max 43 43 14 368 368 71
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Sum 169 169 55 1471 1471 283
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2990 a.u.
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unit-cell volume = 273.1028 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 12.0000 Ry
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charge density cutoff = 48.0000 Ry
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cutoff for Fock operator = 48.0000 Ry
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convergence threshold = 1.0E-06
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
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EXX-fraction = 0.25
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Noncollinear calculation without spin-orbit
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celldm(1)= 10.299007 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 Si read from file:
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/home/giannozz/espresso/q-e/test-suite/..//pseudo/Si.pz-vbc.UPF
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MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Si 4.00 28.08600 Si( 1.00)
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48 Sym. Ops., with inversion, found (24 have fractional translation)
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Cartesian axes
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site n. atom positions (alat units)
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1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 2
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000
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k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000
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Dense grid: 1471 G-vectors FFT dimensions: ( 20, 20, 20)
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Estimated max dynamical RAM per process > 4.38 MB
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Estimated total dynamical RAM > 17.53 MB
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Generating pointlists ...
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new r_m : 0.1786 (alat units) 1.8396 (a.u.) for type 1
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Initial potential from superposition of free atoms
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starting charge 7.99901, renormalised to 8.00000
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 1.825778
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magnetization : 0.000000 0.000000 0.000000
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magnetization/charge: 0.000000 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000
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==============================================================================
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==============================================================================
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atom number 2 relative position : 0.2500 0.2500 0.2500
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charge : 1.825778
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magnetization : 0.000000 0.000000 0.000000
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magnetization/charge: 0.000000 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000
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==============================================================================
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Starting wfcs are 16 randomized atomic wfcs
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total cpu time spent up to now is 0.1 secs
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 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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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 = 8.12E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.1 secs
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total energy = -15.81440993 Ry
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Harris-Foulkes estimate = -15.83038395 Ry
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estimated scf accuracy < 0.06512619 Ry
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total magnetization = -0.00 0.00 -0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 2 ecut= 12.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.14E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.1 secs
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total energy = -15.81672147 Ry
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Harris-Foulkes estimate = -15.81680271 Ry
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estimated scf accuracy < 0.00286969 Ry
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total magnetization = -0.00 0.00 0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 3 ecut= 12.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.59E-05, avg # of iterations = 2.0
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total cpu time spent up to now is 0.2 secs
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total energy = -15.81698762 Ry
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Harris-Foulkes estimate = -15.81698675 Ry
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estimated scf accuracy < 0.00004733 Ry
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total magnetization = -0.00 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 4 ecut= 12.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.92E-07, avg # of iterations = 3.5
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 1.848127
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magnetization : 0.000000 0.000000 0.000000
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magnetization/charge: 0.000000 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000
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==============================================================================
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==============================================================================
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atom number 2 relative position : 0.2500 0.2500 0.2500
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charge : 1.848127
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magnetization : 0.000000 0.000000 -0.000000
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magnetization/charge: 0.000000 0.000000 -0.000000
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polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000
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==============================================================================
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total cpu time spent up to now is 0.2 secs
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End of self-consistent calculation
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k = 0.2500 0.2500 0.2500 ( 193 PWs) bands (ev):
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-4.9735 -4.9735 2.1607 2.1607 5.2490 5.2490 5.2490 5.2490
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k = 0.2500 0.2500 0.7500 ( 192 PWs) bands (ev):
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-3.0687 -3.0687 -0.2617 -0.2617 2.5353 2.5353 3.8133 3.8133
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highest occupied level (ev): 5.2490
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! total energy = -15.81701705 Ry
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Harris-Foulkes estimate = -15.81701667 Ry
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estimated scf accuracy < 0.00000032 Ry
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total magnetization = 0.00 0.00 -0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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convergence has been achieved in 4 iterations
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Using ACE for calculation of exact exchange
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EXX grid: 1471 G-vectors FFT dimensions: ( 20, 20, 20)
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EXX: now go back to refine exchange calculation
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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= 12.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.92E-07, avg # of iterations = 3.5
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total cpu time spent up to now is 0.6 secs
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total energy = -15.83942126 Ry
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Harris-Foulkes estimate = -15.83942761 Ry
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estimated scf accuracy < 0.00004748 Ry
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total magnetization = -0.00 0.00 0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 2 ecut= 12.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.94E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 0.6 secs
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total energy = -15.83942336 Ry
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Harris-Foulkes estimate = -15.83942299 Ry
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estimated scf accuracy < 0.00000268 Ry
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total magnetization = -0.00 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 3 ecut= 12.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.35E-08, avg # of iterations = 1.0
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 1.841047
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magnetization : 0.000000 0.000000 -0.000000
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magnetization/charge: 0.000000 0.000000 -0.000000
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polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000
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==============================================================================
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==============================================================================
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atom number 2 relative position : 0.2500 0.2500 0.2500
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charge : 1.841047
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magnetization : 0.000000 0.000000 -0.000000
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magnetization/charge: 0.000000 0.000000 -0.000000
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polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000
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==============================================================================
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total cpu time spent up to now is 0.7 secs
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End of self-consistent calculation
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k = 0.2500 0.2500 0.2500 ( 193 PWs) bands (ev):
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-7.0029 -7.0029 1.0704 1.0704 4.2394 4.2394 4.2394 4.2394
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k = 0.2500 0.2500 0.7500 ( 192 PWs) bands (ev):
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-4.8868 -4.8868 -1.6441 -1.6441 1.4826 1.4826 2.7202 2.7202
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highest occupied level (ev): 4.2394
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! total energy = -15.83942347 Ry
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Harris-Foulkes estimate = -15.83942346 Ry
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estimated scf accuracy < 0.00000004 Ry
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total magnetization = -0.00 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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convergence has been achieved in 3 iterations
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Using ACE for calculation of exact exchange
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total energy = -15.83956417 Ry
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Harris-Foulkes estimate = -15.83956416 Ry
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est. exchange err (dexx) = 0.00014070 Ry
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- averaged Fock potential = 2.15272064 Ry
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+ Fock energy (ACE) = -1.07695944 Ry
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 1.0 secs
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.35E-08, avg # of iterations = 3.0
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total cpu time spent up to now is 1.0 secs
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total energy = -15.83958833 Ry
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Harris-Foulkes estimate = -15.83958858 Ry
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estimated scf accuracy < 0.00000103 Ry
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total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 2 ecut= 12.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.28E-08, avg # of iterations = 1.0
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 1.840564
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magnetization : 0.000000 0.000000 0.000000
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magnetization/charge: 0.000000 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000
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==============================================================================
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==============================================================================
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atom number 2 relative position : 0.2500 0.2500 0.2500
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charge : 1.840564
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magnetization : -0.000000 0.000000 -0.000000
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magnetization/charge: -0.000000 0.000000 -0.000000
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polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000
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==============================================================================
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total cpu time spent up to now is 1.0 secs
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End of self-consistent calculation
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k = 0.2500 0.2500 0.2500 ( 193 PWs) bands (ev):
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-7.0001 -7.0001 1.0727 1.0727 4.2282 4.2282 4.2282 4.2282
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k = 0.2500 0.2500 0.7500 ( 192 PWs) bands (ev):
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-4.8845 -4.8845 -1.6437 -1.6437 1.4847 1.4847 2.7132 2.7132
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highest occupied level (ev): 4.2282
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! total energy = -15.83958834 Ry
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Harris-Foulkes estimate = -15.83958835 Ry
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estimated scf accuracy < 0.00000007 Ry
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total magnetization = -0.00 0.00 0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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convergence has been achieved in 2 iterations
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Using ACE for calculation of exact exchange
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total energy = -15.83959369 Ry
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Harris-Foulkes estimate = -15.83959370 Ry
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est. exchange err (dexx) = 0.00000535 Ry
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- averaged Fock potential = 2.15424391 Ry
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+ Fock energy (ACE) = -1.07728982 Ry
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 1.4 secs
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.28E-08, avg # of iterations = 2.5
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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 = 8.55E-10, avg # of iterations = 1.0
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 1.840595
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magnetization : -0.000000 0.000000 0.000000
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magnetization/charge: -0.000000 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000
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==============================================================================
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==============================================================================
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atom number 2 relative position : 0.2500 0.2500 0.2500
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charge : 1.840595
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magnetization : 0.000000 0.000000 -0.000000
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magnetization/charge: 0.000000 0.000000 -0.000000
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polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000
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==============================================================================
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total cpu time spent up to now is 1.4 secs
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End of self-consistent calculation
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k = 0.2500 0.2500 0.2500 ( 193 PWs) bands (ev):
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-7.0000 -7.0000 1.0730 1.0730 4.2257 4.2257 4.2257 4.2257
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k = 0.2500 0.2500 0.7500 ( 192 PWs) bands (ev):
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-4.8843 -4.8843 -1.6443 -1.6443 1.4852 1.4852 2.7116 2.7116
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highest occupied level (ev): 4.2257
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! total energy = -15.83959503 Ry
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Harris-Foulkes estimate = -15.83959506 Ry
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estimated scf accuracy < 0.00000007 Ry
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total magnetization = 0.00 0.00 0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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convergence has been achieved in 1 iterations
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Using ACE for calculation of exact exchange
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!! total energy = -15.83959545 Ry
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Harris-Foulkes estimate = -15.83959548 Ry
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est. exchange err (dexx) = 0.00000042 Ry
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- averaged Fock potential = 2.15467119 Ry
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+ Fock energy (ACE) = -1.07738178 Ry
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EXX self-consistency reached
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Writing output data file pwscf.save/
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init_run : 0.03s CPU 0.04s WALL ( 1 calls)
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electrons : 0.26s CPU 0.31s WALL ( 4 calls)
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Called by init_run:
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wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
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potinit : 0.01s CPU 0.01s WALL ( 1 calls)
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hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.12s CPU 0.16s WALL ( 12 calls)
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sum_band : 0.04s CPU 0.04s WALL ( 12 calls)
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v_of_rho : 0.10s CPU 0.10s WALL ( 12 calls)
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mix_rho : 0.00s CPU 0.00s WALL ( 12 calls)
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Called by c_bands:
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init_us_2 : 0.01s CPU 0.00s WALL ( 50 calls)
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cegterg : 0.11s CPU 0.15s WALL ( 24 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.10s CPU 0.14s WALL ( 71 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 45 calls)
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cdiaghg : 0.01s CPU 0.01s WALL ( 59 calls)
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Called by h_psi:
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h_psi:pot : 0.10s CPU 0.13s WALL ( 71 calls)
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h_psi:calbec : 0.00s CPU 0.01s WALL ( 71 calls)
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vloc_psi : 0.10s CPU 0.12s WALL ( 71 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 71 calls)
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General routines
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calbec : 0.00s CPU 0.01s WALL ( 147 calls)
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fft : 0.02s CPU 0.02s WALL ( 281 calls)
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ffts : 0.00s CPU 0.00s WALL ( 48 calls)
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|
fftw : 0.10s CPU 0.11s WALL ( 2560 calls)
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|
fftc : 0.48s CPU 0.54s WALL ( 8192 calls)
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fftcw : 0.01s CPU 0.02s WALL ( 384 calls)
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|
Parallel routines
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|
fft_scatt_xy : 0.12s CPU 0.09s WALL ( 11465 calls)
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fft_scatt_yz : 0.25s CPU 0.26s WALL ( 11465 calls)
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|
EXX routines
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|
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
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|
exxinit : 0.28s CPU 0.30s WALL ( 4 calls)
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vexx : 0.99s CPU 1.07s WALL ( 8 calls)
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|
matcalc : 0.00s CPU 0.00s WALL ( 76 calls)
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aceupdate : 0.00s CPU 0.00s WALL ( 8 calls)
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vexxace : 0.00s CPU 0.00s WALL ( 54 calls)
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aceinit : 0.99s CPU 1.07s WALL ( 8 calls)
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PWSCF : 1.61s CPU 1.78s WALL
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This run was terminated on: 21:15:11 25Aug2018
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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