mirror of https://gitlab.com/QEF/q-e.git
365 lines
14 KiB
Plaintext
365 lines
14 KiB
Plaintext
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Program PWSCF v.7.1 starts on 16Feb2024 at 15:21:56
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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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5114 MiB available memory on the printing compute node when the environment starts
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Waiting for input...
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Reading input from standard input
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Message from routine read_cards :
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DEPRECATED: no units specified in ATOMIC_POSITIONS card
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Message from routine read_cards :
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ATOMIC_POSITIONS: units set to alat
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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 91 3287 3287 609
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Using Slab Decomposition
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2631 a.u.
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unit-cell volume = 270.2564 (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 = 20.0000 Ry
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charge density cutoff = 80.0000 Ry
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scf convergence threshold = 1.0E-10
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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 PW NOGX NOGC
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( 1 4 0 0 0 0 0)
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Noncollinear calculation with spin-orbit
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celldm(1)= 10.263102 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_Dojo_LDA_FR.upf
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MD5 check sum: fa6905a911cf8388f5aa69a93393adea
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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 1510 points, 10 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) = 1
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l(6) = 1
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l(7) = 2
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l(8) = 2
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l(9) = 2
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l(10) = 2
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atomic species valence mass pseudopotential
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Si 4.00 28.08500 Si( 1.00)
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No symmetry found
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Cartesian axes
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site n. atom positions (alat units)
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1 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= 8
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 2) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.1250000
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k( 3) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
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k( 4) = ( 0.0000000 1.0000000 0.0000000), wk = 0.1250000
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k( 5) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
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k( 6) = ( -1.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 7) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
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k( 8) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
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Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 10.54 MB
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Generating pointlists ...
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new r_m : 0.1786 (alat units) 1.8332 (a.u.) for type 1
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Initial potential from superposition of free atoms
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starting charge 7.9989, renormalised to 8.0000
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 1.822276 (integrated on a sphere of radius 0.179)
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magnetization : 0.000000 0.000000 0.001822
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magnetization/charge: 0.000000 0.000000 0.001000
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polar coord.: r, theta, phi [deg] : 0.001822 0.000000 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 : 1.822276 (integrated on a sphere of radius 0.179)
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magnetization : 0.000000 0.000000 0.001822
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magnetization/charge: 0.000000 0.000000 0.001000
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polar coord.: r, theta, phi [deg] : 0.001822 0.000000 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 0.3 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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total cpu time spent up to now is 0.7 secs
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total energy = -16.84950030 Ry
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estimated scf accuracy < 0.09401933 Ry
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total magnetization = -0.00 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 0.01 Bohr mag/cell
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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 = 1.18E-03, avg # of iterations = 1.5
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total cpu time spent up to now is 1.0 secs
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total energy = -16.85307722 Ry
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estimated scf accuracy < 0.00606735 Ry
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total magnetization = -0.00 0.00 0.00 Bohr mag/cell
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absolute magnetization = 0.01 Bohr mag/cell
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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 = 7.58E-05, avg # of iterations = 3.2
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total cpu time spent up to now is 1.3 secs
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total energy = -16.85468581 Ry
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estimated scf accuracy < 0.00020282 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= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.54E-06, avg # of iterations = 3.6
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total cpu time spent up to now is 1.5 secs
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total energy = -16.85476992 Ry
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estimated scf accuracy < 0.00005611 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 # 5 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.01E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 1.7 secs
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total energy = -16.85477874 Ry
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estimated scf accuracy < 0.00000126 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 # 6 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.57E-08, avg # of iterations = 4.1
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total cpu time spent up to now is 2.0 secs
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total energy = -16.85477954 Ry
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estimated scf accuracy < 0.00000005 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 # 7 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.35E-10, avg # of iterations = 6.6
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total cpu time spent up to now is 2.3 secs
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total energy = -16.85477963 Ry
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estimated scf accuracy < 4.4E-09 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 # 8 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.49E-11, avg # of iterations = 3.5
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total cpu time spent up to now is 2.5 secs
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total energy = -16.85477963 Ry
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estimated scf accuracy < 2.7E-09 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 # 9 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.38E-11, avg # of iterations = 2.1
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 1.874649 (integrated on a sphere of radius 0.179)
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magnetization : -0.000001 -0.000000 -0.000010
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magnetization/charge: -0.000000 -0.000000 -0.000006
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polar coord.: r, theta, phi [deg] : 0.000010 176.953299 -157.037019
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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 : 1.874650 (integrated on a sphere of radius 0.179)
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magnetization : 0.000001 0.000000 0.000009
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magnetization/charge: 0.000000 0.000000 0.000005
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polar coord.: r, theta, phi [deg] : 0.000009 3.923280 23.072907
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==============================================================================
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total cpu time spent up to now is 2.7 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
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-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
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k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
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-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
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k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
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k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
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-1.5309 -1.5309 -1.5308 -1.5308 3.4057 3.4057 3.4058 3.4058
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k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
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k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
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-1.5309 -1.5309 -1.5308 -1.5308 3.4057 3.4057 3.4058 3.4058
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k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
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-1.5309 -1.5309 -1.5308 -1.5308 3.4057 3.4057 3.4058 3.4058
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k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.3364 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
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highest occupied level (ev): 6.3611
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! total energy = -16.85477963 Ry
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estimated scf accuracy < 2.2E-11 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 4.94922252 Ry
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hartree contribution = 1.25613437 Ry
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xc contribution = -6.26428471 Ry
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ewald contribution = -16.79585180 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 9 iterations
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Writing all to output data dir ./out/Si_nc.save/
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init_run : 0.18s CPU 0.23s WALL ( 1 calls)
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electrons : 2.40s CPU 2.43s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.14s CPU 0.16s WALL ( 1 calls)
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potinit : 0.01s CPU 0.01s WALL ( 1 calls)
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hinit0 : 0.03s CPU 0.07s WALL ( 1 calls)
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Called by electrons:
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c_bands : 2.10s CPU 2.13s WALL ( 9 calls)
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sum_band : 0.23s CPU 0.23s WALL ( 9 calls)
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v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls)
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mix_rho : 0.02s CPU 0.02s WALL ( 9 calls)
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Called by c_bands:
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init_us_2 : 0.03s CPU 0.03s WALL ( 152 calls)
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init_us_2:cp : 0.03s CPU 0.03s WALL ( 152 calls)
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cegterg : 1.48s CPU 1.50s WALL ( 72 calls)
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Called by *egterg:
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cdiaghg : 0.03s CPU 0.03s WALL ( 302 calls)
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h_psi : 1.51s CPU 1.54s WALL ( 310 calls)
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g_psi : 0.01s CPU 0.01s WALL ( 230 calls)
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Called by h_psi:
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h_psi:calbec : 0.04s CPU 0.04s WALL ( 310 calls)
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vloc_psi : 1.40s CPU 1.43s WALL ( 310 calls)
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add_vuspsi : 0.06s CPU 0.06s WALL ( 310 calls)
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General routines
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calbec : 0.04s CPU 0.04s WALL ( 310 calls)
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fft : 0.01s CPU 0.05s WALL ( 84 calls)
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ffts : 0.00s CPU 0.00s WALL ( 36 calls)
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fftw : 1.25s CPU 1.28s WALL ( 9264 calls)
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Parallel routines
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PWSCF : 2.64s CPU 2.73s WALL
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This run was terminated on: 15:21:59 16Feb2024
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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