mirror of https://gitlab.com/QEF/q-e.git
354 lines
14 KiB
Plaintext
354 lines
14 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13715) starts on 9Aug2017 at 15: 8:12
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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 1 processors
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Waiting for input...
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Reading input from standard input
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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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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 583 583 187 9257 9257 1639
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2620 a.u.
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unit-cell volume = 270.1693 (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 = 40.0000 Ry
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charge density cutoff = 160.0000 Ry
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convergence threshold = 1.0E-13
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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 = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 10.262000 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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./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 28.08550 Si( 1.00)
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24 Sym. Ops. (no inversion) found
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(note: 24 additional sym.ops. were found but ignored
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their fractional translations are incommensurate with FFT grid)
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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= 16
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
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k( 2) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0740741
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k( 3) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741
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k( 4) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0370370
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k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556
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k( 6) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.2222222
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k( 7) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.2222222
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k( 8) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.2222222
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k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111
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k( 10) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0555556
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k( 11) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.2222222
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k( 12) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.1111111
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k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0277778
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k( 14) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.2222222
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k( 15) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.2222222
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k( 16) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.1111111
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Dense grid: 9257 G-vectors FFT dimensions: ( 30, 30, 30)
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Estimated max dynamical RAM per process > 9.56 MB
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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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Starting wfc are 8 randomized atomic wfcs
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total cpu time spent up to now is 0.2 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-02, avg # of iterations = 3.4
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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 = 7.91E-04, avg # of iterations = 1.3
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total cpu time spent up to now is 0.9 secs
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total energy = -15.84753720 Ry
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Harris-Foulkes estimate = -15.86844426 Ry
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estimated scf accuracy < 0.06195136 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 = 7.74E-04, avg # of iterations = 1.1
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total cpu time spent up to now is 1.1 secs
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total energy = -15.85112932 Ry
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Harris-Foulkes estimate = -15.85135569 Ry
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estimated scf accuracy < 0.00187577 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 = 2.34E-05, avg # of iterations = 2.2
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total cpu time spent up to now is 1.4 secs
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total energy = -15.85123193 Ry
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Harris-Foulkes estimate = -15.85123614 Ry
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estimated scf accuracy < 0.00005246 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 = 6.56E-07, avg # of iterations = 2.5
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total cpu time spent up to now is 1.8 secs
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total energy = -15.85124150 Ry
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Harris-Foulkes estimate = -15.85124137 Ry
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estimated scf accuracy < 0.00000014 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 = 1.75E-09, avg # of iterations = 2.7
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total cpu time spent up to now is 2.1 secs
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total energy = -15.85124169 Ry
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Harris-Foulkes estimate = -15.85124167 Ry
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estimated scf accuracy < 8.0E-09 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 = 1.00E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 2.4 secs
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total energy = -15.85124169 Ry
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Harris-Foulkes estimate = -15.85124169 Ry
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estimated scf accuracy < 4.4E-10 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 = 5.53E-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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total energy = -15.85124169 Ry
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Harris-Foulkes estimate = -15.85124169 Ry
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estimated scf accuracy < 2.5E-12 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 = 1.00E-13, avg # of iterations = 1.7
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total cpu time spent up to now is 3.0 secs
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total energy = -15.85124169 Ry
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Harris-Foulkes estimate = -15.85124169 Ry
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estimated scf accuracy < 7.7E-13 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 = 1.00E-13, avg # of iterations = 1.0
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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 ( 1139 PWs) bands (ev):
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-5.8814 6.0470 6.0470 6.0470 8.6048 8.6048 8.6048 9.3145
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k =-0.1667 0.1667-0.1667 ( 1167 PWs) bands (ev):
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-5.5199 3.6703 5.5970 5.5970 8.3563 9.2492 9.2492 11.3820
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k =-0.3333 0.3333-0.3333 ( 1149 PWs) bands (ev):
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-4.5013 0.7171 5.0470 5.0470 7.7621 9.5459 9.5459 13.7562
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k = 0.5000-0.5000 0.5000 ( 1158 PWs) bands (ev):
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-3.5360 -0.9288 4.8487 4.8487 7.5376 9.3798 9.3798 13.6049
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k = 0.0000 0.3333 0.0000 ( 1162 PWs) bands (ev):
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-5.3970 4.0220 4.8533 4.8533 7.7187 10.2790 10.3743 10.3743
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k =-0.1667 0.5000-0.1667 ( 1151 PWs) bands (ev):
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-4.5803 1.6261 4.0500 4.2993 7.9731 10.0661 10.5275 11.1024
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k = 0.6667-0.3333 0.6667 ( 1153 PWs) bands (ev):
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-3.3804 -0.5526 3.2639 4.2694 8.0478 10.1109 10.6561 12.4048
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k = 0.5000-0.1667 0.5000 ( 1156 PWs) bands (ev):
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-3.7692 0.0511 2.9902 4.7498 8.4617 10.1122 10.2659 13.2327
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k = 0.3333 0.0000 0.3333 ( 1147 PWs) bands (ev):
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-4.9308 2.3455 3.6230 5.4831 9.0585 9.5965 9.8406 11.6280
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k = 0.0000 0.6667 0.0000 ( 1150 PWs) bands (ev):
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-3.9758 1.0672 3.6258 3.6258 6.7256 7.9867 13.2586 13.2586
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k = 0.8333-0.1667 0.8333 ( 1149 PWs) bands (ev):
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-2.8087 -0.4840 2.3955 3.4889 7.0600 8.7160 13.4405 13.4594
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k = 0.6667-0.0000 0.6667 ( 1141 PWs) bands (ev):
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-2.6063 -0.6933 1.6053 3.9329 7.5672 11.7800 12.4955 13.0413
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k = 0.0000-1.0000 0.0000 ( 1162 PWs) bands (ev):
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-1.7346 -1.7346 3.1896 3.1896 6.7035 6.7035 16.0441 16.0441
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k = 0.6667-0.3333 1.0000 ( 1151 PWs) bands (ev):
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-3.5878 0.4329 2.4588 3.7442 8.8595 9.7089 10.2440 13.0578
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k = 0.5000-0.1667 0.8333 ( 1152 PWs) bands (ev):
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-2.5956 -0.7712 2.0174 3.2728 9.3527 9.5651 12.0847 12.5098
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k =-0.3333-1.0000 0.0000 ( 1154 PWs) bands (ev):
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-1.6103 -1.6103 2.3817 2.3817 8.7483 8.7483 12.7503 12.7503
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highest occupied, lowest unoccupied level (ev): 6.0470 6.7035
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! total energy = -15.85124169 Ry
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Harris-Foulkes estimate = -15.85124169 Ry
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estimated scf accuracy < 3.4E-15 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 4.64742664 Ry
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hartree contribution = 1.09798985 Ry
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xc contribution = -4.79900298 Ry
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ewald contribution = -16.79765521 Ry
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convergence has been achieved in 9 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
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atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000
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Total force = 0.000000 Total SCF correction = 0.000000
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Computing stress (Cartesian axis) and pressure
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total stress (Ry/bohr**3) (kbar) P= -14.79
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-0.00010056 0.00000000 -0.00000000 -14.79 0.00 -0.00
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0.00000000 -0.00010056 0.00000000 0.00 -14.79 0.00
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-0.00000000 0.00000000 -0.00010056 -0.00 0.00 -14.79
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Writing output data file si.save
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init_run : 0.16s CPU 0.16s WALL ( 1 calls)
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electrons : 3.08s CPU 3.10s WALL ( 1 calls)
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forces : 0.02s CPU 0.02s WALL ( 1 calls)
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stress : 0.08s CPU 0.08s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.12s CPU 0.11s WALL ( 1 calls)
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potinit : 0.00s CPU 0.01s WALL ( 1 calls)
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Called by electrons:
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c_bands : 2.54s CPU 2.55s WALL ( 10 calls)
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sum_band : 0.51s CPU 0.51s WALL ( 10 calls)
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v_of_rho : 0.03s CPU 0.02s WALL ( 10 calls)
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mix_rho : 0.00s CPU 0.01s WALL ( 10 calls)
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Called by c_bands:
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init_us_2 : 0.07s CPU 0.05s WALL ( 368 calls)
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cegterg : 2.49s CPU 2.52s WALL ( 160 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 2.37s CPU 2.34s WALL ( 496 calls)
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g_psi : 0.00s CPU 0.01s WALL ( 320 calls)
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cdiaghg : 0.03s CPU 0.03s WALL ( 464 calls)
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Called by h_psi:
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h_psi:pot : 2.37s CPU 2.33s WALL ( 496 calls)
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h_psi:calbec : 0.03s CPU 0.04s WALL ( 496 calls)
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vloc_psi : 2.32s CPU 2.26s WALL ( 496 calls)
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add_vuspsi : 0.02s CPU 0.03s WALL ( 496 calls)
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General routines
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calbec : 0.04s CPU 0.05s WALL ( 576 calls)
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fft : 0.02s CPU 0.02s WALL ( 46 calls)
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fftw : 2.58s CPU 2.58s WALL ( 7672 calls)
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Parallel routines
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fft_scatt_xy : 0.19s CPU 0.19s WALL ( 7718 calls)
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fft_scatt_yz : 0.15s CPU 0.11s WALL ( 7718 calls)
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PWSCF : 3.35s CPU 3.37s WALL
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This run was terminated on: 15: 8:16 9Aug2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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