mirror of https://gitlab.com/QEF/q-e.git
354 lines
13 KiB
Plaintext
354 lines
13 KiB
Plaintext
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Program PWSCF v.7.4 starts on 2May2025 at 12:16:17
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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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106496 MiB available memory on the printing compute node when the environment starts
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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) = 4
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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 295 295 97 3287 3287 645
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Using Slab Decomposition
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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 = 20.0000 Ry
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charge density cutoff = 80.0000 Ry
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scf 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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./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: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 3.79 MB
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Initial potential from superposition of free atoms
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starting charge 7.9988, renormalised to 8.0000
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Starting wfcs are 8 randomized atomic wfcs
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total cpu time spent up to now is 1.6 secs
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Self-consistent Calculation
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iteration # 1 ecut= 20.00 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 = 5.84E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 1.6 secs
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total energy = -16.91856215 Ry
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estimated scf accuracy < 0.05457147 Ry
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iteration # 2 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.82E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 1.7 secs
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total energy = -16.92010740 Ry
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estimated scf accuracy < 0.00289996 Ry
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iteration # 3 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.62E-05, avg # of iterations = 2.1
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total cpu time spent up to now is 1.7 secs
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total energy = -16.92064094 Ry
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estimated scf accuracy < 0.00006206 Ry
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iteration # 4 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.76E-07, avg # of iterations = 4.2
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total cpu time spent up to now is 1.7 secs
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total energy = -16.92069638 Ry
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estimated scf accuracy < 0.00000038 Ry
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iteration # 5 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.77E-09, avg # of iterations = 6.6
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total cpu time spent up to now is 1.8 secs
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total energy = -16.92069832 Ry
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estimated scf accuracy < 0.00000010 Ry
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iteration # 6 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.22E-09, 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 = -16.92069833 Ry
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estimated scf accuracy < 0.00000001 Ry
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iteration # 7 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.70E-10, 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 = -16.92069833 Ry
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estimated scf accuracy < 4.3E-11 Ry
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iteration # 8 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.42E-13, avg # of iterations = 6.9
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total cpu time spent up to now is 1.9 secs
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total energy = -16.92069833 Ry
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estimated scf accuracy < 3.3E-11 Ry
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iteration # 9 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.14E-13, avg # of iterations = 1.9
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total cpu time spent up to now is 1.9 secs
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total energy = -16.92069833 Ry
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estimated scf accuracy < 6.7E-13 Ry
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iteration # 10 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 1.2
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total cpu time spent up to now is 1.9 secs
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total energy = -16.92069833 Ry
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estimated scf accuracy < 1.5E-13 Ry
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iteration # 11 ecut= 20.00 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 1.9 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
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-5.7265 6.2507 6.2507 6.2507
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k =-0.1667 0.1667-0.1667 ( 396 PWs) bands (ev):
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-5.3650 3.8583 5.7958 5.7958
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k =-0.3333 0.3333-0.3333 ( 407 PWs) bands (ev):
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-4.3499 0.9010 5.2407 5.2407
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k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.3955 -0.7358 5.0406 5.0406
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k = 0.0000 0.3333 0.0000 ( 399 PWs) bands (ev):
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-5.2423 4.2034 5.0483 5.0483
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k =-0.1667 0.5000-0.1667 ( 405 PWs) bands (ev):
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-4.4274 1.8000 4.2464 4.4922
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k = 0.6667-0.3333 0.6667 ( 409 PWs) bands (ev):
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-3.2359 -0.3714 3.4605 4.4618
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k = 0.5000-0.1667 0.5000 ( 410 PWs) bands (ev):
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-3.6209 0.2281 3.1895 4.9425
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k = 0.3333-0.0000 0.3333 ( 397 PWs) bands (ev):
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-4.7770 2.5203 3.8261 5.6797
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k = 0.0000 0.6667 0.0000 ( 419 PWs) bands (ev):
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-3.8229 1.2248 3.8184 3.8184
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k = 0.8333-0.1667 0.8333 ( 411 PWs) bands (ev):
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-2.6590 -0.3305 2.6037 3.6814
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k = 0.6667-0.0000 0.6667 ( 403 PWs) bands (ev):
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-2.4623 -0.5355 1.8226 4.1251
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k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
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-1.5824 -1.5824 3.3826 3.3826
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k = 0.6667-0.3333 1.0000 ( 407 PWs) bands (ev):
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-3.4377 0.5912 2.6666 3.9428
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k = 0.5000-0.1667 0.8333 ( 406 PWs) bands (ev):
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-2.4527 -0.6083 2.2261 3.4752
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k =-0.3333-1.0000 0.0000 ( 406 PWs) bands (ev):
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-1.4624 -1.4624 2.5908 2.5908
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highest occupied level (ev): 6.2507
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! total energy = -16.92069833 Ry
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estimated scf accuracy < 1.9E-15 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 4.96412143 Ry
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hartree contribution = 1.09843344 Ry
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xc contribution = -6.18559801 Ry
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ewald contribution = -16.79765520 Ry
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convergence has been achieved in 11 iterations
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Writing all to output data dir ./si.save/ :
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XML data file, charge density, pseudopotentials, collected wavefunctions
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init_run : 0.04s CPU 1.14s WALL ( 1 calls)
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electrons : 0.34s CPU 0.35s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.01s CPU 0.63s WALL ( 1 calls)
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potinit : 0.01s CPU 0.01s WALL ( 1 calls)
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hinit0 : 0.02s CPU 0.50s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.26s CPU 0.27s WALL ( 12 calls)
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sum_band : 0.05s CPU 0.05s WALL ( 12 calls)
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v_of_rho : 0.03s CPU 0.03s 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 : 0.02s CPU 0.02s WALL ( 400 calls)
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cegterg : 0.20s CPU 0.20s WALL ( 192 calls)
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Called by *egterg:
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cdiaghg : 0.01s CPU 0.54s WALL ( 706 calls)
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h_psi : 0.18s CPU 0.27s WALL ( 738 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 530 calls)
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Called by h_psi:
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h_psi:calbec : 0.01s CPU 0.09s WALL ( 738 calls)
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vloc_psi : 0.16s CPU 0.16s WALL ( 738 calls)
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0.00s GPU ( 738 calls)
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add_vuspsi : 0.01s CPU 0.01s WALL ( 738 calls)
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General routines
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calbec : 0.01s CPU 0.09s WALL ( 738 calls)
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fft : 0.00s CPU 0.48s WALL ( 121 calls)
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ffts : 0.00s CPU 0.00s WALL ( 12 calls)
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fftw : 0.14s CPU 0.14s WALL ( 5784 calls)
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Parallel routines
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PWSCF : 0.42s CPU 1.99s WALL
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This run was terminated on: 12:16:19 2May2025
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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