mirror of https://gitlab.com/QEF/q-e.git
342 lines
13 KiB
Plaintext
342 lines
13 KiB
Plaintext
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Program PWSCF v.6.3 starts on 18Jan2019 at 19: 5:21
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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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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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file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
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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 283 283 91 3119 3119 609
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bravais-lattice index = 2
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lattice parameter (alat) = 8.2370 a.u.
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unit-cell volume = 139.7163 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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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 = 30.0000 Ry
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charge density cutoff = 120.0000 Ry
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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 PBE PBE ( 1 4 3 4 0 0)
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celldm(1)= 8.237000 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.pbe-rrkj.UPF
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MD5 check sum: 8af8e7039d270e0118f3b3651cf51d3d
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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 883 points, 3 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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PseudoPot. # 2 for C read from file:
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../../pseudo/C.pbe-rrkjus.UPF
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MD5 check sum: c9ac5a99bc85b198593446162950cd17
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Pseudo is Ultrasoft, 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 627 points, 4 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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Q(r) pseudized with 0 coefficients
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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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C 4.00 12.01078 C ( 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 C 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 = 0.0312500
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k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.2500000
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k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
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k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1875000
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k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.7500000
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k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.3750000
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k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0937500
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k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1875000
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Dense grid: 3119 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 5.38 MB
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Initial potential from superposition of free atoms
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starting charge 7.99939, 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 0.2 secs
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 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 0.3 secs
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total energy = -19.14016527 Ry
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Harris-Foulkes estimate = -19.41192268 Ry
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estimated scf accuracy < 0.42347350 Ry
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iteration # 2 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.29E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 0.3 secs
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total energy = -19.25283855 Ry
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Harris-Foulkes estimate = -19.32122380 Ry
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estimated scf accuracy < 0.13086165 Ry
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iteration # 3 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.64E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 0.4 secs
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total energy = -19.27745392 Ry
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Harris-Foulkes estimate = -19.27748085 Ry
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estimated scf accuracy < 0.00110385 Ry
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iteration # 4 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.38E-05, avg # of iterations = 2.8
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total cpu time spent up to now is 0.4 secs
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total energy = -19.27786642 Ry
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Harris-Foulkes estimate = -19.27795176 Ry
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estimated scf accuracy < 0.00025424 Ry
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iteration # 5 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.18E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 0.4 secs
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total energy = -19.27784922 Ry
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Harris-Foulkes estimate = -19.27787975 Ry
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estimated scf accuracy < 0.00006040 Ry
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iteration # 6 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.55E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 0.5 secs
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total energy = -19.27786813 Ry
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Harris-Foulkes estimate = -19.27787002 Ry
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estimated scf accuracy < 0.00000439 Ry
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iteration # 7 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.49E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 0.5 secs
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total energy = -19.27786885 Ry
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Harris-Foulkes estimate = -19.27786888 Ry
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estimated scf accuracy < 0.00000022 Ry
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iteration # 8 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.70E-09, avg # of iterations = 1.9
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total cpu time spent up to now is 0.5 secs
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total energy = -19.27786885 Ry
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Harris-Foulkes estimate = -19.27786887 Ry
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estimated scf accuracy < 0.00000006 Ry
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iteration # 9 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.28E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 0.6 secs
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total energy = -19.27786886 Ry
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Harris-Foulkes estimate = -19.27786886 Ry
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estimated scf accuracy < 8.7E-10 Ry
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iteration # 10 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.09E-11, avg # of iterations = 2.4
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total cpu time spent up to now is 0.6 secs
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total energy = -19.27786886 Ry
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Harris-Foulkes estimate = -19.27786886 Ry
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estimated scf accuracy < 2.2E-10 Ry
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iteration # 11 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.73E-12, 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 = -19.27786886 Ry
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Harris-Foulkes estimate = -19.27786886 Ry
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estimated scf accuracy < 1.3E-10 Ry
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iteration # 12 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.68E-12, avg # of iterations = 1.0
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total cpu time spent up to now is 0.7 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 387 PWs) bands (ev):
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-5.8255 9.5362 9.5362 9.5362
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k =-0.2500 0.2500-0.2500 ( 380 PWs) bands (ev):
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-4.6304 5.2576 8.9302 8.9302
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k = 0.5000-0.5000 0.5000 ( 392 PWs) bands (ev):
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-2.2529 1.0113 8.4844 8.4844
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k = 0.0000 0.5000 0.0000 ( 375 PWs) bands (ev):
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-4.2290 6.2176 7.6016 7.6016
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k = 0.7500-0.2500 0.7500 ( 390 PWs) bands (ev):
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-1.8750 2.4979 5.5890 7.2270
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k = 0.5000 0.0000 0.5000 ( 399 PWs) bands (ev):
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-2.8012 3.6168 5.2040 8.3536
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k = 0.0000-1.0000 0.0000 ( 388 PWs) bands (ev):
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-0.8103 1.7774 6.3474 6.3474
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k =-0.5000-1.0000 0.0000 ( 396 PWs) bands (ev):
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-0.5749 2.5599 4.5456 4.8386
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highest occupied level (ev): 9.5362
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! total energy = -19.27786886 Ry
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Harris-Foulkes estimate = -19.27786886 Ry
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estimated scf accuracy < 3.0E-11 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 5.39182822 Ry
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hartree contribution = 2.35894511 Ry
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xc contribution = -6.10141896 Ry
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ewald contribution = -20.92722324 Ry
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convergence has been achieved in 12 iterations
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Writing output data file sic.save/
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init_run : 0.12s CPU 0.13s WALL ( 1 calls)
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electrons : 0.43s CPU 0.44s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
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potinit : 0.01s CPU 0.01s WALL ( 1 calls)
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hinit0 : 0.09s CPU 0.10s 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 : 0.07s CPU 0.07s WALL ( 12 calls)
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v_of_rho : 0.08s CPU 0.08s WALL ( 13 calls)
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newd : 0.02s CPU 0.02s WALL ( 13 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 : 0.01s CPU 0.01s WALL ( 200 calls)
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cegterg : 0.25s CPU 0.26s WALL ( 96 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 96 calls)
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addusdens : 0.01s CPU 0.02s WALL ( 12 calls)
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Called by *egterg:
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h_psi : 0.24s CPU 0.25s WALL ( 288 calls)
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s_psi : 0.00s CPU 0.00s WALL ( 288 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 184 calls)
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cdiaghg : 0.01s CPU 0.01s WALL ( 280 calls)
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Called by h_psi:
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h_psi:pot : 0.24s CPU 0.25s WALL ( 288 calls)
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h_psi:calbec : 0.01s CPU 0.01s WALL ( 288 calls)
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vloc_psi : 0.23s CPU 0.23s WALL ( 288 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 288 calls)
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General routines
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calbec : 0.01s CPU 0.01s WALL ( 384 calls)
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fft : 0.02s CPU 0.02s WALL ( 142 calls)
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ffts : 0.00s CPU 0.00s WALL ( 12 calls)
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fftw : 0.24s CPU 0.25s WALL ( 2650 calls)
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Parallel routines
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PWSCF : 0.67s CPU 0.69s WALL
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This run was terminated on: 19: 5:22 18Jan2019
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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