mirror of https://gitlab.com/QEF/q-e.git
318 lines
12 KiB
Plaintext
318 lines
12 KiB
Plaintext
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Program PWSCF v.6.5 starts on 30Dec2019 at 8: 6:13
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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 4 processors
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MPI processes distributed on 1 nodes
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K-points division: npool = 4
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Reading input from scf.in
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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
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( 1 4 3 4 0 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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../../pseudo/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 > 7.99 MB
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Estimated total dynamical RAM > 31.94 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 = 7.72E-04, avg # of iterations = 1.1
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total cpu time spent up to now is 0.2 secs
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total energy = -16.89802755 Ry
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estimated scf accuracy < 0.06086417 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 0.2 secs
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total energy = -16.89987403 Ry
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estimated scf accuracy < 0.00281575 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 = 1.8
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total cpu time spent up to now is 0.3 secs
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total energy = -16.90015887 Ry
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estimated scf accuracy < 0.00004016 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 = 5.02E-07, avg # of iterations = 3.2
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total cpu time spent up to now is 0.3 secs
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total energy = -16.90019229 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 = 3.5
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total cpu time spent up to now is 0.3 secs
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total energy = -16.90019248 Ry
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estimated scf accuracy < 0.00000001 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 = 1.32E-10, avg # of iterations = 3.2
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total cpu time spent up to now is 0.4 secs
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total energy = -16.90019248 Ry
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estimated scf accuracy < 1.1E-09 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 = 1.42E-11, avg # of iterations = 2.4
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total cpu time spent up to now is 0.4 secs
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total energy = -16.90019248 Ry
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estimated scf accuracy < 3.6E-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 = 4.53E-13, avg # of iterations = 3.8
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total cpu time spent up to now is 0.4 secs
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total energy = -16.90019248 Ry
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estimated scf accuracy < 6.5E-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 = 1.2
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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 ( 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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estimated scf accuracy < 3.9E-15 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 4.97570967 Ry
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hartree contribution = 1.11469076 Ry
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xc contribution = -6.19293772 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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total stress (Ry/bohr**3) (kbar) P= 4.76
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0.00003239 0.00000000 0.00000000 4.76 0.00 0.00
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0.00000000 0.00003239 0.00000000 0.00 4.76 0.00
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0.00000000 0.00000000 0.00003239 0.00 0.00 4.76
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Writing output data file ./si.save/
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init_run : 0.03s CPU 0.05s WALL ( 1 calls)
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electrons : 0.29s CPU 0.29s WALL ( 1 calls)
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forces : 0.01s CPU 0.01s WALL ( 1 calls)
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stress : 0.01s CPU 0.01s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
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potinit : 0.00s CPU 0.00s WALL ( 1 calls)
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hinit0 : 0.02s CPU 0.03s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.22s CPU 0.23s WALL ( 10 calls)
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sum_band : 0.03s CPU 0.03s WALL ( 10 calls)
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v_of_rho : 0.02s CPU 0.02s WALL ( 10 calls)
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mix_rho : 0.01s CPU 0.01s WALL ( 10 calls)
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Called by c_bands:
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init_us_2 : 0.01s CPU 0.01s WALL ( 46 calls)
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cegterg : 0.14s CPU 0.14s WALL ( 20 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.13s CPU 0.13s WALL ( 76 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 54 calls)
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cdiaghg : 0.01s CPU 0.01s WALL ( 72 calls)
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Called by h_psi:
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h_psi:calbec : 0.01s CPU 0.01s WALL ( 76 calls)
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vloc_psi : 0.11s CPU 0.11s WALL ( 76 calls)
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add_vuspsi : 0.01s CPU 0.01s WALL ( 76 calls)
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General routines
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calbec : 0.01s CPU 0.01s WALL ( 86 calls)
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fft : 0.01s CPU 0.01s WALL ( 155 calls)
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ffts : 0.00s CPU 0.00s WALL ( 40 calls)
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fftw : 0.11s CPU 0.11s WALL ( 2328 calls)
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Parallel routines
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PWSCF : 0.45s CPU 0.49s WALL
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This run was terminated on: 8: 6:13 30Dec2019
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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