mirror of https://gitlab.com/QEF/q-e.git
322 lines
12 KiB
Plaintext
322 lines
12 KiB
Plaintext
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Program PWSCF v.6.3 starts on 29Aug2018 at 10:54:54
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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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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 211 211 73 2109 2109 411
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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= 8
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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-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 ( 1 4 3 4 0 0)
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Non magnetic calculation with spin-orbit
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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, 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 28.08550 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= 8
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
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k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000
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k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0625000
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k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0937500
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k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.3750000
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k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.1875000
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k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0468750
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k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0937500
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Dense grid: 2109 G-vectors FFT dimensions: ( 20, 20, 20)
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Estimated max dynamical RAM per process > 8.37 MB
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Initial potential from superposition of free atoms
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starting charge 7.99877, renormalised to 8.00000
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Starting wfcs are 16 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= 15.00 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 = 7.71E-04, avg # of iterations = 1.1
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total cpu time spent up to now is 0.4 secs
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total energy = -16.89802939 Ry
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Harris-Foulkes estimate = -16.91351348 Ry
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estimated scf accuracy < 0.06086053 Ry
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iteration # 2 ecut= 15.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.61E-04, 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 = -16.89987515 Ry
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Harris-Foulkes estimate = -16.90013899 Ry
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estimated scf accuracy < 0.00281643 Ry
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iteration # 3 ecut= 15.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.52E-05, 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 = -16.90016029 Ry
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Harris-Foulkes estimate = -16.90016715 Ry
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estimated scf accuracy < 0.00004060 Ry
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iteration # 4 ecut= 15.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.08E-07, avg # of iterations = 3.1
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total cpu time spent up to now is 0.7 secs
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total energy = -16.90019229 Ry
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Harris-Foulkes estimate = -16.90019207 Ry
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estimated scf accuracy < 0.00000031 Ry
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iteration # 5 ecut= 15.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.90E-09, avg # of iterations = 3.6
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total cpu time spent up to now is 0.8 secs
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total energy = -16.90019248 Ry
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Harris-Foulkes estimate = -16.90019247 Ry
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estimated scf accuracy < 7.5E-09 Ry
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iteration # 6 ecut= 15.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.34E-11, avg # of iterations = 3.1
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total cpu time spent up to now is 0.9 secs
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total energy = -16.90019248 Ry
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Harris-Foulkes estimate = -16.90019248 Ry
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estimated scf accuracy < 8.3E-10 Ry
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iteration # 7 ecut= 15.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.04E-11, avg # of iterations = 2.2
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total cpu time spent up to now is 1.0 secs
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total energy = -16.90019248 Ry
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Harris-Foulkes estimate = -16.90019248 Ry
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estimated scf accuracy < 2.8E-11 Ry
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iteration # 8 ecut= 15.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.53E-13, avg # of iterations = 3.8
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total cpu time spent up to now is 1.1 secs
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total energy = -16.90019248 Ry
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Harris-Foulkes estimate = -16.90019248 Ry
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estimated scf accuracy < 3.8E-13 Ry
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iteration # 9 ecut= 15.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 1.5
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total cpu time spent up to now is 1.2 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 283 PWs) bands (ev):
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-5.6945 -5.6945 6.2547 6.2547 6.3028 6.3028 6.3028 6.3028
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k =-0.2500 0.2500-0.2500 ( 274 PWs) bands (ev):
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-4.8874 -4.8874 2.3497 2.3497 5.4991 5.4991 5.5304 5.5304
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k = 0.5000-0.5000 0.5000 ( 266 PWs) bands (ev):
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-3.3499 -3.3499 -0.6989 -0.6989 5.0558 5.0558 5.0875 5.0875
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k = 0.0000 0.5000 0.0000 ( 258 PWs) bands (ev):
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-4.5966 -4.5966 2.7789 2.7789 4.3736 4.3736 4.3820 4.3820
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k = 0.7500-0.2500 0.7500 ( 262 PWs) bands (ev):
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-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
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k = 0.5000 0.0000 0.5000 ( 264 PWs) bands (ev):
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-3.6396 -3.6396 0.8060 0.8060 2.5087 2.5087 4.9408 4.9408
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k = 0.0000-1.0000 0.0000 ( 254 PWs) bands (ev):
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-1.5268 -1.5268 -1.5268 -1.5268 3.4083 3.4083 3.4083 3.4083
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k =-0.5000-1.0000 0.0000 ( 264 PWs) bands (ev):
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-1.3723 -1.3723 -1.3667 -1.3667 2.4008 2.4008 2.4137 2.4137
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highest occupied level (ev): 6.3028
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! total energy = -16.90019248 Ry
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Harris-Foulkes estimate = -16.90019248 Ry
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estimated scf accuracy < 2.2E-14 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 4.97570964 Ry
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hartree contribution = 1.11469082 Ry
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xc contribution = -6.19293775 Ry
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ewald contribution = -16.79765520 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 1 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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Message from routine stres:
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noncollinear stress + GGA not implemented
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Writing output data file si.save/
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init_run : 0.14s CPU 0.11s WALL ( 1 calls)
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electrons : 1.83s CPU 0.98s WALL ( 1 calls)
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forces : 0.05s CPU 0.02s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.08s CPU 0.05s WALL ( 1 calls)
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potinit : 0.01s CPU 0.01s WALL ( 1 calls)
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hinit0 : 0.05s CPU 0.05s WALL ( 1 calls)
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Called by electrons:
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c_bands : 1.49s CPU 0.80s WALL ( 10 calls)
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sum_band : 0.25s CPU 0.13s WALL ( 10 calls)
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v_of_rho : 0.07s CPU 0.04s WALL ( 10 calls)
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mix_rho : 0.02s CPU 0.01s WALL ( 10 calls)
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Called by c_bands:
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init_us_2 : 0.04s CPU 0.02s WALL ( 176 calls)
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cegterg : 1.24s CPU 0.66s WALL ( 80 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 1.13s CPU 0.60s WALL ( 275 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 187 calls)
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cdiaghg : 0.12s CPU 0.07s WALL ( 259 calls)
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Called by h_psi:
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h_psi:pot : 1.12s CPU 0.60s WALL ( 275 calls)
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h_psi:calbec : 0.03s CPU 0.02s WALL ( 275 calls)
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vloc_psi : 1.05s CPU 0.56s WALL ( 275 calls)
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add_vuspsi : 0.04s CPU 0.02s WALL ( 275 calls)
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General routines
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calbec : 0.03s CPU 0.02s WALL ( 307 calls)
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fft : 0.03s CPU 0.01s WALL ( 138 calls)
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ffts : 0.01s CPU 0.00s WALL ( 40 calls)
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fftw : 1.11s CPU 0.58s WALL ( 8884 calls)
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Parallel routines
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PWSCF : 2.18s CPU 1.20s WALL
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This run was terminated on: 10:54:56 29Aug2018
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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