mirror of https://gitlab.com/QEF/q-e.git
379 lines
14 KiB
Plaintext
379 lines
14 KiB
Plaintext
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Program PWSCF v.6.5Max starts on 27Nov2019 at 15: 4:12
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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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"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 1 processors
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MPI processes distributed on 1 nodes
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Reading input from scf.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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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 859 859 253 16889 16889 2741
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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= 4
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kinetic-energy cutoff = 60.0000 Ry
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charge density cutoff = 240.0000 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= PBE
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( 1 4 3 4 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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../../pseudo/Si_r.upf
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MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
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Pseudo is Norm-conserving + core correction, Zval = 4.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1528 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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atomic species valence mass pseudopotential
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Si 4.00 28.08550 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= 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: 16889 G-vectors FFT dimensions: ( 36, 36, 36)
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Estimated max dynamical RAM per process > 16.67 MB
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Initial potential from superposition of free atoms
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starting charge 7.99877, renormalised to 8.00000
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Starting wfcs are 8 randomized atomic wfcs
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total cpu time spent up to now is 0.4 secs
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Self-consistent Calculation
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iteration # 1 ecut= 60.00 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 = 7.27E-04, avg # of iterations = 1.2
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total cpu time spent up to now is 0.9 secs
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total energy = -16.92057094 Ry
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Harris-Foulkes estimate = -16.93517773 Ry
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estimated scf accuracy < 0.05638313 Ry
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iteration # 2 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.05E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 1.1 secs
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total energy = -16.92243276 Ry
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Harris-Foulkes estimate = -16.92270150 Ry
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estimated scf accuracy < 0.00259758 Ry
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iteration # 3 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.25E-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 = -16.92283390 Ry
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Harris-Foulkes estimate = -16.92285600 Ry
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estimated scf accuracy < 0.00005685 Ry
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iteration # 4 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.11E-07, avg # of iterations = 2.8
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total cpu time spent up to now is 1.7 secs
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total energy = -16.92286304 Ry
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Harris-Foulkes estimate = -16.92286432 Ry
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estimated scf accuracy < 0.00000367 Ry
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iteration # 5 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.59E-08, avg # of iterations = 2.4
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total cpu time spent up to now is 2.0 secs
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total energy = -16.92286382 Ry
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Harris-Foulkes estimate = -16.92286387 Ry
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estimated scf accuracy < 0.00000013 Ry
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iteration # 6 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.64E-09, avg # of iterations = 2.8
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total cpu time spent up to now is 2.3 secs
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total energy = -16.92286387 Ry
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Harris-Foulkes estimate = -16.92286387 Ry
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estimated scf accuracy < 5.6E-09 Ry
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iteration # 7 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.05E-11, avg # of iterations = 3.1
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total cpu time spent up to now is 2.6 secs
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total energy = -16.92286387 Ry
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Harris-Foulkes estimate = -16.92286387 Ry
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estimated scf accuracy < 2.8E-10 Ry
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iteration # 8 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.48E-12, avg # of iterations = 2.3
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total cpu time spent up to now is 2.9 secs
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total energy = -16.92286387 Ry
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Harris-Foulkes estimate = -16.92286387 Ry
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estimated scf accuracy < 1.9E-12 Ry
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iteration # 9 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 3.4
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total cpu time spent up to now is 3.3 secs
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total energy = -16.92286387 Ry
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Harris-Foulkes estimate = -16.92286387 Ry
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estimated scf accuracy < 1.7E-13 Ry
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iteration # 10 ecut= 60.00 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 3.5 secs
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total energy = -16.92286387 Ry
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Harris-Foulkes estimate = -16.92286387 Ry
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estimated scf accuracy < 1.5E-13 Ry
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iteration # 11 ecut= 60.00 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 3.7 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 2109 PWs) bands (ev):
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-5.7266 6.2400 6.2400 6.2400
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k =-0.1667 0.1667-0.1667 ( 2112 PWs) bands (ev):
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-5.3655 3.8541 5.7878 5.7878
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k =-0.3333 0.3333-0.3333 ( 2114 PWs) bands (ev):
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-4.3501 0.8997 5.2366 5.2366
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k = 0.5000-0.5000 0.5000 ( 2120 PWs) bands (ev):
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-3.3957 -0.7359 5.0381 5.0381
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k = 0.0000 0.3333 0.0000 ( 2105 PWs) bands (ev):
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-5.2426 4.1970 5.0437 5.0437
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k =-0.1667 0.5000-0.1667 ( 2106 PWs) bands (ev):
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-4.4275 1.7978 4.2427 4.4899
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k = 0.6667-0.3333 0.6667 ( 2120 PWs) bands (ev):
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-3.2363 -0.3718 3.4582 4.4597
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k = 0.5000-0.1667 0.5000 ( 2122 PWs) bands (ev):
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-3.6212 0.2275 3.1875 4.9393
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k = 0.3333 0.0000 0.3333 ( 2109 PWs) bands (ev):
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-4.7774 2.5170 3.8229 5.6731
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k = 0.0000 0.6667 0.0000 ( 2108 PWs) bands (ev):
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-3.8228 1.2229 3.8178 3.8178
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k = 0.8333-0.1667 0.8333 ( 2126 PWs) bands (ev):
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-2.6591 -0.3317 2.6030 3.6812
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k = 0.6667-0.0000 0.6667 ( 2121 PWs) bands (ev):
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-2.4631 -0.5367 1.8221 4.1239
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k = 0.0000-1.0000 0.0000 ( 2100 PWs) bands (ev):
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-1.5830 -1.5830 3.3828 3.3828
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k = 0.6667-0.3333 1.0000 ( 2113 PWs) bands (ev):
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-3.4377 0.5899 2.6655 3.9408
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k = 0.5000-0.1667 0.8333 ( 2122 PWs) bands (ev):
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-2.4530 -0.6096 2.2253 3.4738
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k =-0.3333-1.0000 0.0000 ( 2138 PWs) bands (ev):
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-1.4632 -1.4632 2.5902 2.5902
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highest occupied level (ev): 6.2400
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! total energy = -16.92286387 Ry
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Harris-Foulkes estimate = -16.92286387 Ry
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estimated scf accuracy < 1.2E-15 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 4.96171612 Ry
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hartree contribution = 1.09942634 Ry
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xc contribution = -6.18635116 Ry
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ewald contribution = -16.79765518 Ry
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convergence has been achieved in 11 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= 20.55
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0.00013973 0.00000000 0.00000000 20.55 0.00 0.00
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0.00000000 0.00013973 -0.00000000 0.00 20.55 -0.00
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0.00000000 -0.00000000 0.00013973 0.00 -0.00 20.55
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Writing output data file ./si.save/
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init_run : 0.26s CPU 0.26s WALL ( 1 calls)
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electrons : 3.32s CPU 3.36s WALL ( 1 calls)
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forces : 0.09s CPU 0.09s WALL ( 1 calls)
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stress : 0.23s CPU 0.24s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.15s CPU 0.15s WALL ( 1 calls)
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potinit : 0.03s CPU 0.03s WALL ( 1 calls)
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hinit0 : 0.07s CPU 0.07s WALL ( 1 calls)
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Called by electrons:
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c_bands : 2.53s CPU 2.56s WALL ( 12 calls)
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sum_band : 0.54s CPU 0.54s WALL ( 12 calls)
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v_of_rho : 0.25s CPU 0.25s WALL ( 12 calls)
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mix_rho : 0.02s CPU 0.02s WALL ( 12 calls)
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Called by c_bands:
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init_us_2 : 0.21s CPU 0.22s WALL ( 432 calls)
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cegterg : 2.11s CPU 2.13s WALL ( 192 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 2.04s CPU 2.06s WALL ( 611 calls)
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g_psi : 0.01s CPU 0.01s WALL ( 403 calls)
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cdiaghg : 0.01s CPU 0.02s WALL ( 579 calls)
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Called by h_psi:
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h_psi:calbec : 0.22s CPU 0.22s WALL ( 611 calls)
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vloc_psi : 1.65s CPU 1.67s WALL ( 611 calls)
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add_vuspsi : 0.16s CPU 0.17s WALL ( 611 calls)
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General routines
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calbec : 0.25s CPU 0.25s WALL ( 691 calls)
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fft : 0.10s CPU 0.10s WALL ( 145 calls)
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ffts : 0.01s CPU 0.01s WALL ( 12 calls)
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fftw : 1.77s CPU 1.79s WALL ( 5192 calls)
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Parallel routines
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PWSCF : 3.99s CPU 4.05s WALL
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This run was terminated on: 15: 4:16 27Nov2019
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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