mirror of https://gitlab.com/QEF/q-e.git
361 lines
13 KiB
Plaintext
361 lines
13 KiB
Plaintext
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Program PWSCF v.6.3rc starts on 18Jun2018 at 10:54:22
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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.UPF: wavefunction(s) 3d 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 187 187 61 1687 1687 339
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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 = 20.0000 Ry
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charge density cutoff = 80.0000 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 PZ NOGX NOGC ( 1 1 0 0 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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./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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PseudoPot. # 2 for C read from file:
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./C.UPF
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MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
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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 461 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 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= 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: 1687 G-vectors FFT dimensions: ( 18, 18, 18)
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Estimated max dynamical RAM per process > 1.67 MB
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Initial potential from superposition of free atoms
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starting charge 7.99947, renormalised to 8.00000
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Starting wfcs are 13 randomized atomic wfcs
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total cpu time spent up to now is 0.1 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 0.2 secs
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total energy = -19.10553258 Ry
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Harris-Foulkes estimate = -19.23503726 Ry
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estimated scf accuracy < 0.22181939 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 = 2.77E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 0.2 secs
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total energy = -19.15186558 Ry
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Harris-Foulkes estimate = -19.17802147 Ry
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estimated scf accuracy < 0.04715977 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 = 5.89E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 0.2 secs
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total energy = -19.16187009 Ry
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Harris-Foulkes estimate = -19.16210508 Ry
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estimated scf accuracy < 0.00092563 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 = 1.16E-05, avg # of iterations = 1.8
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total cpu time spent up to now is 0.3 secs
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total energy = -19.16195266 Ry
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Harris-Foulkes estimate = -19.16196214 Ry
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estimated scf accuracy < 0.00002122 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 = 2.65E-07, avg # of iterations = 2.9
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total cpu time spent up to now is 0.3 secs
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total energy = -19.16196316 Ry
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Harris-Foulkes estimate = -19.16196679 Ry
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estimated scf accuracy < 0.00000714 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 = 8.93E-08, 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 = -19.16196429 Ry
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Harris-Foulkes estimate = -19.16196431 Ry
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estimated scf accuracy < 0.00000003 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 = 3.54E-10, avg # of iterations = 3.0
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total cpu time spent up to now is 0.4 secs
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total energy = -19.16196431 Ry
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Harris-Foulkes estimate = -19.16196432 Ry
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estimated scf accuracy < 0.00000001 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 = 1.36E-10, 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 = -19.16196431 Ry
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Harris-Foulkes estimate = -19.16196431 Ry
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estimated scf accuracy < 2.8E-10 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 = 3.49E-12, avg # of iterations = 2.5
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total cpu time spent up to now is 0.5 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 181 PWs) bands (ev):
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-6.2082 9.8892 9.8892 9.8892
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k =-0.1667 0.1667-0.1667 ( 205 PWs) bands (ev):
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-5.6891 7.1345 9.3845 9.3845
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k =-0.3333 0.3333-0.3333 ( 205 PWs) bands (ev):
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-4.1691 3.1761 8.8154 8.8154
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k = 0.5000-0.5000 0.5000 ( 210 PWs) bands (ev):
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-2.7152 0.8133 8.5673 8.5673
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k = 0.0000 0.3333 0.0000 ( 202 PWs) bands (ev):
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-5.5065 7.7293 8.5626 8.5626
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k =-0.1667 0.5000-0.1667 ( 214 PWs) bands (ev):
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-4.3147 4.5926 7.7269 7.7984
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k = 0.6667-0.3333 0.6667 ( 217 PWs) bands (ev):
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-2.5742 1.5656 6.6972 7.7758
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k = 0.5000-0.1667 0.5000 ( 211 PWs) bands (ev):
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-3.1204 2.4094 6.2765 8.4268
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k = 0.3333 0.0000 0.3333 ( 208 PWs) bands (ev):
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-4.8202 5.5048 7.0855 9.3058
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k = 0.0000 0.6667 0.0000 ( 218 PWs) bands (ev):
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-3.4822 4.2747 6.8678 6.8678
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k = 0.8333-0.1667 0.8333 ( 209 PWs) bands (ev):
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-1.9574 2.5190 5.0998 6.7254
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k = 0.6667-0.0000 0.6667 ( 220 PWs) bands (ev):
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-1.6867 2.3345 3.7420 7.3048
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k = 0.0000-1.0000 0.0000 ( 222 PWs) bands (ev):
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-1.3336 1.5869 6.2507 6.2507
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k = 0.6667-0.3333 1.0000 ( 210 PWs) bands (ev):
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-2.9082 3.3935 5.3508 7.0902
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k = 0.5000-0.1667 0.8333 ( 212 PWs) bands (ev):
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-1.6632 2.0029 4.7022 6.3640
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k =-0.3333-1.0000 0.0000 ( 208 PWs) bands (ev):
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-1.1510 2.1310 4.9405 5.0314
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highest occupied level (ev): 9.8892
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! total energy = -19.16196431 Ry
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Harris-Foulkes estimate = -19.16196431 Ry
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estimated scf accuracy < 4.0E-13 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 5.65210957 Ry
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hartree contribution = 2.12870229 Ry
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xc contribution = -6.01555297 Ry
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ewald contribution = -20.92722320 Ry
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convergence has been achieved in 9 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 2 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= -338.44
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-0.00230068 -0.00000000 0.00000000 -338.44 -0.00 0.00
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-0.00000000 -0.00230068 -0.00000000 -0.00 -338.44 -0.00
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-0.00000000 -0.00000000 -0.00230068 -0.00 -0.00 -338.44
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Writing output data file sic.save/
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init_run : 0.15s CPU 0.12s WALL ( 1 calls)
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electrons : 0.67s CPU 0.35s WALL ( 1 calls)
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forces : 0.02s CPU 0.01s WALL ( 1 calls)
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stress : 0.04s CPU 0.03s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.06s CPU 0.04s WALL ( 1 calls)
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potinit : 0.00s CPU 0.00s WALL ( 1 calls)
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hinit0 : 0.09s CPU 0.07s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.56s CPU 0.29s WALL ( 9 calls)
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sum_band : 0.09s CPU 0.05s WALL ( 9 calls)
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v_of_rho : 0.01s CPU 0.01s WALL ( 10 calls)
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mix_rho : 0.01s CPU 0.00s WALL ( 9 calls)
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Called by c_bands:
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init_us_2 : 0.03s CPU 0.02s WALL ( 336 calls)
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cegterg : 0.54s CPU 0.28s WALL ( 144 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.52s CPU 0.27s WALL ( 483 calls)
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g_psi : 0.01s CPU 0.00s WALL ( 323 calls)
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cdiaghg : 0.03s CPU 0.02s WALL ( 467 calls)
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Called by h_psi:
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h_psi:pot : 0.51s CPU 0.27s WALL ( 483 calls)
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h_psi:calbec : 0.02s CPU 0.01s WALL ( 483 calls)
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vloc_psi : 0.48s CPU 0.25s WALL ( 483 calls)
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add_vuspsi : 0.01s CPU 0.00s WALL ( 483 calls)
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General routines
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calbec : 0.01s CPU 0.01s WALL ( 563 calls)
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fft : 0.02s CPU 0.00s WALL ( 35 calls)
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ffts : 0.00s CPU 0.00s WALL ( 9 calls)
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fftw : 0.50s CPU 0.25s WALL ( 4486 calls)
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Parallel routines
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PWSCF : 0.90s CPU 0.52s WALL
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This run was terminated on: 10:54:22 18Jun2018
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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