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.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:16:20
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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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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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Serial version
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Reading input from uspp-singlegrid.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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file Cu.pz-d-rrkjus.UPF: wavefunction(s) 3D renormalized
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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 151 151 55 1243 1243 283
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bravais-lattice index = 2
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lattice parameter (alat) = 6.7300 a.u.
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unit-cell volume = 76.2053 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 11.00
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number of Kohn-Sham states= 10
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 100.0000 Ry
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convergence threshold = 1.0E-09
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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)= 6.730000 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 Cu read from file:
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/home/giannozz/trunk/espresso/test-suite/..//pseudo/Cu.pz-d-rrkjus.UPF
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MD5 check sum: fd38ae683e239c95a66f426e1f8e5fc7
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Pseudo is Ultrasoft, Zval = 11.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 899 points, 3 beta functions with:
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l(1) = 2
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l(2) = 2
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l(3) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Cu 11.00 63.55000 Cu( 1.00)
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48 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 8 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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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: 1243 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 3.28 MB
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.005369
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starting charge 10.99968, renormalised to 11.00000
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negative rho (up, down): 5.369E-03 0.000E+00
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Starting wfc are 6 randomized atomic wfcs + 4 random wfc
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total cpu time spent up to now is 0.3 secs
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per-process dynamical memory: 1.9 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 4.9
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negative rho (up, down): 5.036E-03 0.000E+00
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total cpu time spent up to now is 0.4 secs
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total energy = -87.73003204 Ry
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Harris-Foulkes estimate = -87.90531065 Ry
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estimated scf accuracy < 0.23870458 Ry
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iteration # 2 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.17E-03, avg # of iterations = 2.0
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negative rho (up, down): 5.298E-03 0.000E+00
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total cpu time spent up to now is 0.4 secs
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total energy = -87.81134828 Ry
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Harris-Foulkes estimate = -87.90261407 Ry
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estimated scf accuracy < 0.18261468 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.66E-03, avg # of iterations = 1.0
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negative rho (up, down): 5.340E-03 0.000E+00
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total cpu time spent up to now is 0.5 secs
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total energy = -87.84089473 Ry
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Harris-Foulkes estimate = -87.84140835 Ry
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estimated scf accuracy < 0.00093197 Ry
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iteration # 4 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.47E-06, avg # of iterations = 3.0
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negative rho (up, down): 5.349E-03 0.000E+00
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total cpu time spent up to now is 0.5 secs
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total energy = -87.84124411 Ry
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Harris-Foulkes estimate = -87.84125231 Ry
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estimated scf accuracy < 0.00002927 Ry
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iteration # 5 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.66E-07, avg # of iterations = 1.5
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negative rho (up, down): 5.346E-03 0.000E+00
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total cpu time spent up to now is 0.5 secs
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total energy = -87.84124415 Ry
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Harris-Foulkes estimate = -87.84124597 Ry
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estimated scf accuracy < 0.00000406 Ry
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iteration # 6 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.69E-08, avg # of iterations = 1.1
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negative rho (up, down): 5.346E-03 0.000E+00
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total cpu time spent up to now is 0.6 secs
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total energy = -87.84124473 Ry
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Harris-Foulkes estimate = -87.84124476 Ry
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estimated scf accuracy < 0.00000008 Ry
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iteration # 7 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.25E-10, avg # of iterations = 1.5
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negative rho (up, down): 5.346E-03 0.000E+00
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total cpu time spent up to now is 0.6 secs
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total energy = -87.84124474 Ry
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Harris-Foulkes estimate = -87.84124474 Ry
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estimated scf accuracy < 1.3E-09 Ry
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iteration # 8 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.15E-11, avg # of iterations = 1.4
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negative rho (up, down): 5.346E-03 0.000E+00
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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 ( 169 PWs) bands (ev):
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5.0030 11.1909 11.1909 11.1909 12.0776 12.0776 38.8742 41.0269
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41.0269 41.0269
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k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev):
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7.1674 10.9454 11.3607 11.3607 12.1696 12.1696 27.5336 38.3814
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38.3814 38.4800
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k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev):
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9.1119 11.1570 11.1570 12.6911 12.6911 13.4785 18.6388 37.0368
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37.6202 37.6202
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k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
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7.8059 10.4270 11.6242 11.9074 11.9074 12.3717 32.3488 32.3488
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33.7681 34.5476
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k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev):
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9.7647 10.3244 11.2576 11.8828 12.7347 15.5293 21.6049 27.6803
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31.3115 35.1390
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k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev):
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9.6318 10.6704 10.8872 11.7317 12.0794 14.1967 24.6002 26.0320
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35.9062 37.3977
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k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
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9.2570 9.7021 12.6715 12.8453 12.8453 16.0772 22.1077 28.1922
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28.1922 32.9215
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k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev):
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10.0250 10.6713 10.6713 12.0454 12.8459 20.9565 20.9565 23.1356
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24.0608 44.6629
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the Fermi energy is 15.2844 ev
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! total energy = -87.84124474 Ry
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Harris-Foulkes estimate = -87.84124474 Ry
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estimated scf accuracy < 4.6E-12 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -10.24324886 Ry
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hartree contribution = 18.89755948 Ry
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xc contribution = -14.06268744 Ry
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ewald contribution = -82.43214143 Ry
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smearing contrib. (-TS) = -0.00072649 Ry
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convergence has been achieved in 8 iterations
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Computing stress (Cartesian axis) and pressure
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total stress (Ry/bohr**3) (kbar) P= 93.36
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0.00063468 0.00000000 0.00000000 93.36 0.00 0.00
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0.00000000 0.00063468 -0.00000000 0.00 93.36 -0.00
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0.00000000 -0.00000000 0.00063468 0.00 -0.00 93.36
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Writing output data file pwscf.save
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init_run : 0.29s CPU 0.29s WALL ( 1 calls)
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electrons : 0.33s CPU 0.34s WALL ( 1 calls)
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stress : 0.04s CPU 0.04s 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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Called by electrons:
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c_bands : 0.23s CPU 0.23s WALL ( 8 calls)
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sum_band : 0.07s CPU 0.07s WALL ( 8 calls)
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v_of_rho : 0.00s CPU 0.01s WALL ( 9 calls)
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newd : 0.04s CPU 0.03s WALL ( 9 calls)
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mix_rho : 0.00s CPU 0.00s WALL ( 8 calls)
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Called by c_bands:
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init_us_2 : 0.01s CPU 0.01s WALL ( 144 calls)
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cegterg : 0.22s CPU 0.22s WALL ( 64 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 64 calls)
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addusdens : 0.03s CPU 0.03s WALL ( 8 calls)
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Called by *egterg:
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h_psi : 0.16s CPU 0.15s WALL ( 203 calls)
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s_psi : 0.01s CPU 0.01s WALL ( 203 calls)
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g_psi : 0.01s CPU 0.00s WALL ( 131 calls)
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cdiaghg : 0.03s CPU 0.04s WALL ( 195 calls)
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Called by h_psi:
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h_psi:pot : 0.16s CPU 0.15s WALL ( 203 calls)
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h_psi:calbec : 0.01s CPU 0.01s WALL ( 203 calls)
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vloc_psi : 0.14s CPU 0.13s WALL ( 203 calls)
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add_vuspsi : 0.01s CPU 0.01s WALL ( 203 calls)
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General routines
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calbec : 0.01s CPU 0.01s WALL ( 275 calls)
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fft : 0.00s CPU 0.00s WALL ( 55 calls)
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fftw : 0.16s CPU 0.14s WALL ( 3796 calls)
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PWSCF : 0.79s CPU 0.80s WALL
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This run was terminated on: 10:16:21 12Jul2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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