mirror of https://gitlab.com/QEF/q-e.git
299 lines
12 KiB
Plaintext
299 lines
12 KiB
Plaintext
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Program PWSCF v.6.3 starts on 14Dec2018 at 22:16:31
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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 & OpenMP), running on 64 processor cores
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Number of MPI processes: 4
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Threads/MPI process: 16
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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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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Found symmetry operation: I + ( -0.5000 -0.5000 0.0000)
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This is a supercell, fractional translations are disabled
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 124 124 36 2096 2096 340
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Max 125 125 37 2097 2097 343
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Sum 497 497 145 8385 8385 1365
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bravais-lattice index = 8
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lattice parameter (alat) = 10.2600 a.u.
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unit-cell volume = 1080.0456 (a.u.)^3
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number of atoms/cell = 8
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number of atomic types = 1
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number of electrons = 32.00
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number of Kohn-Sham states= 16
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kinetic-energy cutoff = 15.0000 Ry
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charge density cutoff = 60.0000 Ry
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convergence threshold = 1.0E-10
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mixing beta = 0.5000
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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)= 10.260000 celldm(2)= 1.000000 celldm(3)= 1.000000
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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) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for Si read from file:
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/marconi/home/userexternal/pumari00/QE_LAST/develop//pseudo/Si.pz-vbc.UPF
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MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Si 4.00 1.00000 Si( 1.00)
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24 Sym. Ops. (no inversion) 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) = ( 0.5000000 0.5000000 0.0000000 )
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3 Si tau( 3) = ( 0.0000000 0.5000000 0.5000000 )
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4 Si tau( 4) = ( 0.5000000 0.0000000 0.5000000 )
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5 Si tau( 5) = ( 0.2500000 0.2500000 0.2500000 )
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6 Si tau( 6) = ( 0.7500000 0.7500000 0.2500000 )
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7 Si tau( 7) = ( 0.7500000 0.2500000 0.7500000 )
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8 Si tau( 8) = ( 0.2500000 0.7500000 0.7500000 )
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number of k points= 4
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.2500000
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k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.7500000
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k( 3) = ( 0.1250000 0.3750000 0.3750000), wk = 0.7500000
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k( 4) = ( 0.3750000 0.3750000 0.3750000), wk = 0.2500000
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Dense grid: 8385 G-vectors FFT dimensions: ( 25, 25, 25)
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Estimated max dynamical RAM per process > 2.42 MB
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Estimated total dynamical RAM > 9.70 MB
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Initial potential from superposition of free atoms
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starting charge 31.99603, renormalised to 32.00000
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Starting wfcs are random
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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= 15.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 7.2
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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 = 7.40E-04, avg # of iterations = 1.8
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total cpu time spent up to now is 1.4 secs
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total energy = -63.33732960 Ry
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Harris-Foulkes estimate = -63.40285396 Ry
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estimated scf accuracy < 0.23817067 Ry
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iteration # 2 ecut= 15.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 7.44E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 1.6 secs
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total energy = -63.33377979 Ry
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Harris-Foulkes estimate = -63.34491758 Ry
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estimated scf accuracy < 0.03915559 Ry
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iteration # 3 ecut= 15.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 1.22E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 1.9 secs
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total energy = -63.33766451 Ry
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Harris-Foulkes estimate = -63.33805741 Ry
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estimated scf accuracy < 0.00094522 Ry
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iteration # 4 ecut= 15.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 2.95E-06, avg # of iterations = 3.2
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total cpu time spent up to now is 2.3 secs
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total energy = -63.33797382 Ry
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Harris-Foulkes estimate = -63.33810575 Ry
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estimated scf accuracy < 0.00025905 Ry
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iteration # 5 ecut= 15.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 8.10E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 2.6 secs
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total energy = -63.33801494 Ry
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Harris-Foulkes estimate = -63.33801705 Ry
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estimated scf accuracy < 0.00000759 Ry
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iteration # 6 ecut= 15.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 2.37E-08, avg # of iterations = 3.2
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total cpu time spent up to now is 3.0 secs
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total energy = -63.33801519 Ry
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Harris-Foulkes estimate = -63.33801618 Ry
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estimated scf accuracy < 0.00000243 Ry
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iteration # 7 ecut= 15.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 7.60E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 3.2 secs
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total energy = -63.33801532 Ry
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Harris-Foulkes estimate = -63.33801536 Ry
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estimated scf accuracy < 0.00000008 Ry
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iteration # 8 ecut= 15.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 2.39E-10, avg # of iterations = 3.2
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total cpu time spent up to now is 3.6 secs
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total energy = -63.33801534 Ry
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Harris-Foulkes estimate = -63.33801534 Ry
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estimated scf accuracy < 8.9E-10 Ry
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iteration # 9 ecut= 15.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 2.79E-12, avg # of iterations = 3.0
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total cpu time spent up to now is 4.0 secs
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End of self-consistent calculation
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k = 0.1250 0.1250 0.1250 ( 1060 PWs) bands (ev):
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-5.6482 -2.5539 -2.5539 -2.5539 -0.7104 -0.7104 -0.7103 2.6086
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2.6086 2.6086 3.3742 3.3742 3.3742 4.4787 5.7832 5.7832
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k = 0.1250 0.1250 0.3750 ( 1065 PWs) bands (ev):
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-5.1102 -4.0553 -2.3711 -2.3711 -0.8194 -0.8194 1.1657 1.9768
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1.9768 2.8614 3.0895 3.0895 3.3850 3.8526 4.7449 4.8250
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k = 0.1250 0.3750 0.3750 ( 1058 PWs) bands (ev):
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-4.5976 -3.6263 -3.6263 -2.9152 -0.5443 0.2538 0.2538 1.4572
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2.0519 2.7308 2.7308 3.7475 4.1305 4.1305 4.1756 5.2937
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k = 0.3750 0.3750 0.3750 ( 1046 PWs) bands (ev):
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-4.1528 -3.4191 -3.4191 -3.4191 -0.6736 -0.6736 -0.6736 0.1234
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3.7875 3.7875 3.7876 4.5018 4.5018 4.5018 4.9800 4.9800
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highest occupied level (ev): 5.7832
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! total energy = -63.33801534 Ry
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Harris-Foulkes estimate = -63.33801534 Ry
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estimated scf accuracy < 3.7E-11 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 18.68312524 Ry
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hartree contribution = 4.35516609 Ry
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xc contribution = -19.17258838 Ry
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ewald contribution = -67.20371830 Ry
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convergence has been achieved in 9 iterations
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Writing output data file si.save/
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init_run : 4.37s CPU 0.35s WALL ( 1 calls)
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electrons : 53.31s CPU 3.58s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 1.58s CPU 0.11s WALL ( 1 calls)
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potinit : 0.17s CPU 0.01s WALL ( 1 calls)
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hinit0 : 2.60s CPU 0.19s WALL ( 1 calls)
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Called by electrons:
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c_bands : 46.25s CPU 3.11s WALL ( 10 calls)
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sum_band : 5.89s CPU 0.39s WALL ( 10 calls)
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v_of_rho : 0.26s CPU 0.02s WALL ( 10 calls)
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mix_rho : 0.55s CPU 0.04s WALL ( 10 calls)
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Called by c_bands:
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init_us_2 : 0.73s CPU 0.05s WALL ( 84 calls)
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cegterg : 44.71s CPU 3.00s WALL ( 40 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 32.67s CPU 2.14s WALL ( 159 calls)
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g_psi : 0.16s CPU 0.01s WALL ( 115 calls)
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cdiaghg : 8.36s CPU 0.60s WALL ( 151 calls)
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Called by h_psi:
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h_psi:pot : 32.41s CPU 2.12s WALL ( 159 calls)
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h_psi:calbec : 1.23s CPU 0.09s WALL ( 159 calls)
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vloc_psi : 30.03s CPU 1.94s WALL ( 159 calls)
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add_vuspsi : 0.74s CPU 0.05s WALL ( 159 calls)
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General routines
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calbec : 1.02s CPU 0.08s WALL ( 159 calls)
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fft : 2.06s CPU 0.15s WALL ( 30 calls)
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ffts : 0.08s CPU 0.01s WALL ( 10 calls)
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fftw : 30.25s CPU 1.96s WALL ( 4568 calls)
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Parallel routines
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fft_scatt_xy : 4.12s CPU 0.27s WALL ( 4608 calls)
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fft_scatt_yz : 10.23s CPU 0.67s WALL ( 4608 calls)
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PWSCF : 1m 0.06s CPU 4.17s WALL
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This run was terminated on: 22:16:36 14Dec2018
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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