mirror of https://gitlab.com/QEF/q-e.git
320 lines
13 KiB
Plaintext
320 lines
13 KiB
Plaintext
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Program PWSCF v.5.2.0 (svn rev. 11610M) starts on 20Aug2015 at 16:32:28
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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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Parallel version (MPI), running on 1 processors
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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 577 577 185 10443 10443 1863
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bravais-lattice index = 1
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lattice parameter (alat) = 6.7403 a.u.
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unit-cell volume = 306.2169 (a.u.)^3
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number of atoms/cell = 8
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number of atomic types = 2
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number of electrons = 32.00
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number of Kohn-Sham states= 16
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kinetic-energy cutoff = 40.0000 Ry
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charge density cutoff = 160.0000 Ry
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convergence threshold = 1.0E-06
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mixing beta = 0.3000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
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celldm(1)= 6.740256 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) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for C read from file:
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/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Ch_PBE_TM_2pj.UPF
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MD5 check sum: ef0cb3dee31bd9e4ba2a832a2c716264
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Pseudo is Norm-conserving, Zval = 5.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1073 points, 1 beta functions with:
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l(1) = 0
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PseudoPot. # 2 for C read from file:
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/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/C_PBE_TM_2pj.UPF
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MD5 check sum: e8858615eb0a4b79f05373b4879fdf67
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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 1073 points, 1 beta functions with:
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l(1) = 0
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atomic species valence mass pseudopotential
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C_h 5.00 12.00000 C ( 1.00)
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C 4.00 12.00000 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 C_h tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 C tau( 2) = ( 0.0000000 0.5000000 0.5000000 )
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3 C tau( 3) = ( 0.5000000 0.0000000 0.5000000 )
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4 C tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
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5 C tau( 5) = ( 0.7500000 0.7500000 0.2500000 )
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6 C tau( 6) = ( 0.7500000 0.2500000 0.7500000 )
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7 C tau( 7) = ( 0.2500000 0.7500000 0.7500000 )
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8 C tau( 8) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 10
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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) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000
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k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500
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k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000
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k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000
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k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500
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k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000
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k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000
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k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000
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k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500
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Dense grid: 10443 G-vectors FFT dimensions: ( 27, 27, 27)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.33 Mb ( 1357, 16)
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NL pseudopotentials 0.17 Mb ( 1357, 8)
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Each V/rho on FFT grid 0.30 Mb ( 19683)
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Each G-vector array 0.08 Mb ( 10443)
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G-vector shells 0.00 Mb ( 156)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 1.33 Mb ( 1357, 64)
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Each subspace H/S matrix 0.06 Mb ( 64, 64)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 16)
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Arrays for rho mixing 2.40 Mb ( 19683, 8)
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Initial potential from superposition of free atoms
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starting charge 27.99999, renormalised to 32.00000
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Starting wfc are 64 randomized atomic wfcs
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total cpu time spent up to now is 1.2 secs
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Self-consistent Calculation
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iteration # 1 ecut= 40.00 Ry beta=0.30
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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 1.7 secs
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total energy = -99.93752086 Ry
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Harris-Foulkes estimate = -100.21970022 Ry
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estimated scf accuracy < 0.75227567 Ry
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iteration # 2 ecut= 40.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.35E-03, avg # of iterations = 2.3
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total cpu time spent up to now is 2.3 secs
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total energy = -100.04138855 Ry
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Harris-Foulkes estimate = -100.04533044 Ry
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estimated scf accuracy < 0.06857381 Ry
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iteration # 3 ecut= 40.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.14E-04, avg # of iterations = 1.9
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total cpu time spent up to now is 2.8 secs
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total energy = -100.04698824 Ry
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Harris-Foulkes estimate = -100.04607844 Ry
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estimated scf accuracy < 0.02488453 Ry
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iteration # 4 ecut= 40.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 7.78E-05, avg # of iterations = 1.8
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total cpu time spent up to now is 3.3 secs
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total energy = -100.04828907 Ry
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Harris-Foulkes estimate = -100.04857334 Ry
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estimated scf accuracy < 0.00175062 Ry
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iteration # 5 ecut= 40.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 5.47E-06, avg # of iterations = 2.2
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total cpu time spent up to now is 3.9 secs
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total energy = -100.04855117 Ry
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Harris-Foulkes estimate = -100.04858640 Ry
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estimated scf accuracy < 0.00012165 Ry
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iteration # 6 ecut= 40.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 3.80E-07, avg # of iterations = 3.0
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total cpu time spent up to now is 4.6 secs
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total energy = -100.04856923 Ry
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Harris-Foulkes estimate = -100.04860735 Ry
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estimated scf accuracy < 0.00007798 Ry
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iteration # 7 ecut= 40.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.44E-07, avg # of iterations = 2.8
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total cpu time spent up to now is 5.3 secs
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total energy = -100.04858725 Ry
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Harris-Foulkes estimate = -100.04858773 Ry
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estimated scf accuracy < 0.00000156 Ry
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iteration # 8 ecut= 40.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.88E-09, avg # of iterations = 2.8
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total cpu time spent up to now is 5.9 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 1357 PWs) bands (ev):
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-8.4834 -1.3555 0.2837 0.2837 0.2837 0.9210 0.9210 5.9460
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5.9460 5.9460 7.2756 7.2756 7.2756 12.7945 12.7945 12.7945
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k = 0.0000 0.0000 0.2500 ( 1298 PWs) bands (ev):
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-7.9437 -3.4878 -0.2411 0.6087 0.6087 1.2684 4.1018 5.4120
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5.4596 5.4596 6.2903 7.3879 7.3879 11.2390 11.2390 11.5376
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k = 0.0000 0.0000-0.5000 ( 1278 PWs) bands (ev):
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-6.7820 -5.6078 0.0651 1.0175 1.0175 1.7264 4.1128 4.6680
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4.6680 5.2878 8.2614 8.3443 8.3443 8.6863 9.4677 9.4677
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k = 0.0000 0.2500 0.2500 ( 1298 PWs) bands (ev):
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-7.4149 -3.3704 -2.4788 0.0672 1.2217 3.1916 3.9498 4.2123
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5.8076 6.1457 6.4403 7.5819 7.7769 9.1054 9.8663 12.1179
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k = 0.0000 0.2500-0.5000 ( 1304 PWs) bands (ev):
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-6.3100 -5.0558 -1.9276 -0.9709 2.3492 2.5016 3.7381 4.5702
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6.1577 6.4945 6.8626 7.4094 7.9772 8.0399 10.1618 10.1876
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k = 0.0000-0.5000-0.5000 ( 1308 PWs) bands (ev):
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-5.4696 -3.5575 -3.5575 -3.3081 3.3506 3.9440 4.2294 4.2294
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5.5510 5.7061 5.7061 5.9382 9.2578 9.2578 10.5135 10.5630
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k = 0.2500 0.2500 0.2500 ( 1304 PWs) bands (ev):
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-6.8996 -3.2399 -2.0091 -2.0091 2.0579 2.3345 2.3345 4.9454
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6.6345 6.6345 6.7478 7.7072 7.7072 8.6914 11.2547 11.2547
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k = 0.2500 0.2500-0.5000 ( 1324 PWs) bands (ev):
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-5.8643 -4.5138 -2.1049 -1.1874 0.7614 0.7945 3.5100 4.2309
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5.9890 7.2946 7.6555 7.7686 9.3374 9.8610 10.0227 10.0386
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k = 0.2500-0.5000-0.5000 ( 1312 PWs) bands (ev):
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-5.1217 -3.0655 -3.0655 -2.8548 0.8654 1.6490 1.6490 2.0977
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7.1789 8.0322 8.0322 9.0416 9.7076 9.7076 10.6210 10.6620
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k =-0.5000-0.5000-0.5000 ( 1328 PWs) bands (ev):
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-4.6484 -2.1719 -2.1719 -2.1719 -0.2011 -0.2011 -0.2011 0.1084
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8.7463 8.7463 8.7463 10.7293 10.7293 10.7293 10.7579 10.7579
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highest occupied level (ev): 12.7945
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! total energy = -100.04858749 Ry
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Harris-Foulkes estimate = -100.04858761 Ry
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estimated scf accuracy < 0.00000033 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 28.81010897 Ry
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hartree contribution = 9.10063243 Ry
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xc contribution = -28.84747445 Ry
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ewald contribution = -109.11185443 Ry
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convergence has been achieved in 8 iterations
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Writing output data file diamondh.save
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init_run : 1.10s CPU 1.11s WALL ( 1 calls)
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electrons : 4.65s CPU 4.69s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.87s CPU 0.88s WALL ( 1 calls)
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potinit : 0.02s CPU 0.02s WALL ( 1 calls)
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Called by electrons:
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c_bands : 3.93s CPU 3.95s WALL ( 8 calls)
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sum_band : 0.58s CPU 0.58s WALL ( 8 calls)
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v_of_rho : 0.13s CPU 0.14s WALL ( 9 calls)
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mix_rho : 0.02s CPU 0.02s WALL ( 8 calls)
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Called by c_bands:
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init_us_2 : 0.04s CPU 0.04s WALL ( 170 calls)
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cegterg : 3.90s CPU 3.92s WALL ( 80 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 3.24s CPU 3.25s WALL ( 278 calls)
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g_psi : 0.05s CPU 0.05s WALL ( 188 calls)
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cdiaghg : 0.17s CPU 0.17s WALL ( 268 calls)
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Called by h_psi:
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add_vuspsi : 0.08s CPU 0.08s WALL ( 278 calls)
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General routines
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calbec : 0.09s CPU 0.09s WALL ( 278 calls)
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fft : 0.06s CPU 0.06s WALL ( 98 calls)
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fftw : 3.19s CPU 3.21s WALL ( 9106 calls)
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davcio : 0.01s CPU 0.01s WALL ( 10 calls)
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Parallel routines
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fft_scatter : 0.20s CPU 0.21s WALL ( 9204 calls)
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PWSCF : 5.86s CPU 5.96s WALL
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This run was terminated on: 16:32:34 20Aug2015
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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