mirror of https://gitlab.com/QEF/q-e.git
441 lines
17 KiB
Plaintext
441 lines
17 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23: 6:57
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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 & OpenMP), running on 8 processor cores
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Number of MPI processes: 4
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Threads/MPI process: 2
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R & G space division: proc/nbgrp/npool/nimage = 4
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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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Found symmetry operation: I + ( -0.5000 0.0000 0.0000)
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This is a supercell, fractional translations are disabled
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 187 187 54 8037 8037 1261
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Max 188 188 56 8044 8044 1262
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Sum 749 749 221 32157 32157 5047
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bravais-lattice index = 0
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lattice parameter (alat) = 10.8223 a.u.
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unit-cell volume = 2655.9321 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 1
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number of electrons = 12.02
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number of Kohn-Sham states= 10
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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-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 PBE PBE ( 1 4 3 4 0 0)
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Effective Screening Medium Method
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=================================
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Boundary Conditions: Vacuum-Slab-Metal
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grid points for fit at edges = 4
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celldm(1)= 10.822273 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 2.095374 )
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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 0.477242 )
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PseudoPot. # 1 for Al read from file:
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/Users/otani/ESPRESSO/qe-6.1_stress/pseudo/Al.pbe-n-van.UPF
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MD5 check sum: b11ded24487aef5bc42d5c7a2e22a7b6
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Pseudo is Ultrasoft + core correction, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 893 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900
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atomic species valence mass pseudopotential
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Al 3.00 26.98154 Al( 1.00)
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No symmetry found
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Cartesian axes
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site n. atom positions (alat units)
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1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Al tau( 2) = ( 0.5000000 0.0000000 0.0000000 )
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3 Al tau( 3) = ( 0.0000000 0.5000000 0.0000000 )
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4 Al tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
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number of k points= 18 Methfessel-Paxton smearing, width (Ry)= 0.0300
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0833333 0.0833333 0.0000000), wk = 0.1111111
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k( 2) = ( 0.0833333 0.2500000 0.0000000), wk = 0.1111111
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k( 3) = ( 0.0833333 0.4166667 0.0000000), wk = 0.1111111
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k( 4) = ( 0.0833333 -0.4166667 0.0000000), wk = 0.1111111
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k( 5) = ( 0.0833333 -0.2500000 0.0000000), wk = 0.1111111
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k( 6) = ( 0.0833333 -0.0833333 0.0000000), wk = 0.1111111
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k( 7) = ( 0.2500000 0.0833333 0.0000000), wk = 0.1111111
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k( 8) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1111111
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k( 9) = ( 0.2500000 0.4166667 0.0000000), wk = 0.1111111
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k( 10) = ( 0.2500000 -0.4166667 0.0000000), wk = 0.1111111
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k( 11) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.1111111
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k( 12) = ( 0.2500000 -0.0833333 0.0000000), wk = 0.1111111
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k( 13) = ( 0.4166667 0.0833333 0.0000000), wk = 0.1111111
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k( 14) = ( 0.4166667 0.2500000 0.0000000), wk = 0.1111111
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k( 15) = ( 0.4166667 0.4166667 0.0000000), wk = 0.1111111
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k( 16) = ( 0.4166667 -0.4166667 0.0000000), wk = 0.1111111
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k( 17) = ( 0.4166667 -0.2500000 0.0000000), wk = 0.1111111
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k( 18) = ( 0.4166667 -0.0833333 0.0000000), wk = 0.1111111
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Dense grid: 32157 G-vectors FFT dimensions: ( 32, 32, 72)
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Estimated max dynamical RAM per process > 8.92MB
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Estimated total allocated dynamical RAM > 35.66MB
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Check: negative/imaginary core charge= -0.000012 0.000000
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.000169
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starting charge 11.99014, renormalised to 12.02000
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negative rho (up, down): 1.689E-04 0.000E+00
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Starting wfc are 16 randomized atomic wfcs
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total cpu time spent up to now is 0.6 secs
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Self-consistent Calculation
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iteration # 1 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.9
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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 = 1.94E-04, avg # of iterations = 8.3
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negative rho (up, down): 9.202E-05 0.000E+00
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total cpu time spent up to now is 2.8 secs
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total energy = -49.52740759 Ry
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Harris-Foulkes estimate = -49.54376045 Ry
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estimated scf accuracy < 0.06732223 Ry
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iteration # 2 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 5.60E-04, avg # of iterations = 1.0
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negative rho (up, down): 3.107E-06 0.000E+00
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total cpu time spent up to now is 3.4 secs
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total energy = -49.51792185 Ry
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Harris-Foulkes estimate = -49.52898470 Ry
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estimated scf accuracy < 0.02573785 Ry
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iteration # 3 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.14E-04, avg # of iterations = 1.0
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negative rho (up, down): 5.726E-07 0.000E+00
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total cpu time spent up to now is 4.0 secs
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total energy = -49.52072692 Ry
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Harris-Foulkes estimate = -49.52088535 Ry
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estimated scf accuracy < 0.00054288 Ry
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iteration # 4 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.52E-06, avg # of iterations = 13.3
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negative rho (up, down): 1.956E-06 0.000E+00
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total cpu time spent up to now is 6.2 secs
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total energy = -49.52296316 Ry
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Harris-Foulkes estimate = -49.52281177 Ry
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estimated scf accuracy < 0.00070735 Ry
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iteration # 5 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.52E-06, avg # of iterations = 6.3
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total cpu time spent up to now is 7.3 secs
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total energy = -49.52151214 Ry
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Harris-Foulkes estimate = -49.52458677 Ry
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estimated scf accuracy < 0.00589510 Ry
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iteration # 6 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.52E-06, avg # of iterations = 5.1
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total cpu time spent up to now is 8.2 secs
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total energy = -49.52257925 Ry
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Harris-Foulkes estimate = -49.52257104 Ry
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estimated scf accuracy < 0.00002163 Ry
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iteration # 7 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.80E-07, avg # of iterations = 9.3
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total cpu time spent up to now is 9.6 secs
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total energy = -49.52265974 Ry
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Harris-Foulkes estimate = -49.52264989 Ry
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estimated scf accuracy < 0.00014245 Ry
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iteration # 8 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.80E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 10.2 secs
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total energy = -49.52263179 Ry
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Harris-Foulkes estimate = -49.52266357 Ry
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estimated scf accuracy < 0.00018283 Ry
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iteration # 9 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.80E-07, avg # of iterations = 4.9
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total cpu time spent up to now is 10.9 secs
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total energy = -49.52258072 Ry
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Harris-Foulkes estimate = -49.52264132 Ry
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estimated scf accuracy < 0.00011806 Ry
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iteration # 10 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.80E-07, avg # of iterations = 4.6
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total cpu time spent up to now is 11.7 secs
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total energy = -49.52260497 Ry
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Harris-Foulkes estimate = -49.52260833 Ry
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estimated scf accuracy < 0.00002112 Ry
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iteration # 11 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.76E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 12.3 secs
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total energy = -49.52259932 Ry
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Harris-Foulkes estimate = -49.52260574 Ry
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estimated scf accuracy < 0.00001409 Ry
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iteration # 12 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.17E-07, avg # of iterations = 3.3
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total cpu time spent up to now is 12.8 secs
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End of self-consistent calculation
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k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
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-10.9031 -7.3275 -7.3274 -5.6190 -5.6189 -4.8756 -3.8414 -2.9681
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-1.6755 -1.6377
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k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
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-10.6549 -8.4601 -7.0833 -5.3912 -4.9405 -4.6379 -4.0474 -3.4870
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-2.5693 -1.4067
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k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
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-10.1607 -9.4252 -6.5976 -5.8778 -4.9397 -4.2837 -4.1652 -3.4660
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-2.2124 -0.9483
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k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev):
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-10.1607 -9.4252 -6.5976 -5.8778 -4.9397 -4.2837 -4.1652 -3.4660
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-2.2124 -0.9483
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k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev):
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-10.6549 -8.4601 -7.0833 -5.3912 -4.9405 -4.6379 -4.0474 -3.4870
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-2.5693 -1.4067
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k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev):
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-10.9031 -7.3275 -7.3274 -5.6190 -5.6189 -4.8756 -3.8414 -2.9681
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-1.6754 -1.6376
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k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev):
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-10.6549 -8.4601 -7.0833 -5.3912 -4.9405 -4.6379 -4.0474 -3.4870
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-2.5693 -1.4067
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k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
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-10.4072 -8.2157 -8.2157 -6.0610 -4.4004 -3.8253 -3.8253 -2.5113
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-2.3352 -2.3351
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k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
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-9.9135 -9.1792 -7.7293 -7.0071 -3.9285 -3.3951 -3.2301 -2.8123
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-2.0125 -1.8692
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k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev):
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-9.9135 -9.1792 -7.7293 -7.0071 -3.9285 -3.3951 -3.2301 -2.8122
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-2.0127 -1.8693
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k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev):
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-10.4072 -8.2157 -8.2157 -6.0610 -4.4004 -3.8253 -3.8253 -2.5113
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-2.3352 -2.3352
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k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev):
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-10.6549 -8.4601 -7.0833 -5.3912 -4.9405 -4.6379 -4.0474 -3.4870
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-2.5693 -1.4067
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k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev):
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-10.1607 -9.4252 -6.5976 -5.8778 -4.9397 -4.2837 -4.1652 -3.4660
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-2.2124 -0.9483
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k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev):
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-9.9135 -9.1792 -7.7293 -7.0071 -3.9284 -3.3951 -3.2301 -2.8123
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-2.0125 -1.8692
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k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
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-9.4215 -8.6897 -8.6897 -7.9617 -3.4573 -2.7609 -2.7609 -2.0670
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-1.6645 -1.6001
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k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev):
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-9.4215 -8.6897 -8.6897 -7.9617 -3.4573 -2.7609 -2.7609 -2.0668
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-1.6645 -1.6000
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k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev):
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-9.9135 -9.1792 -7.7293 -7.0071 -3.9285 -3.3951 -3.2301 -2.8122
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-2.0127 -1.8693
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k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev):
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-10.1607 -9.4252 -6.5976 -5.8778 -4.9397 -4.2837 -4.1652 -3.4660
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-2.2124 -0.9483
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the Fermi energy is -3.8006 ev
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! total energy = -49.52260244 Ry
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Harris-Foulkes estimate = -49.52260251 Ry
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estimated scf accuracy < 0.00000085 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -320.56739879 Ry
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hartree contribution = 161.04094867 Ry
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xc contribution = -39.22808790 Ry
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ewald contribution = 149.23211567 Ry
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smearing contrib. (-TS) = -0.00018008 Ry
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convergence has been achieved in 12 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000005 -0.00000009 0.00029853
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atom 2 type 1 force = -0.00000007 0.00000162 0.00030219
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atom 3 type 1 force = -0.00000246 0.00000029 0.00030092
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atom 4 type 1 force = 0.00000248 -0.00000182 0.00029977
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Total force = 0.000601 Total SCF correction = 0.001093
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SCF correction compared to forces is large: reduce conv_thr to get better values
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Writing output data file Al001_bc3_m002.save
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init_run : 0.43s CPU 0.54s WALL ( 1 calls)
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electrons : 10.61s CPU 12.29s WALL ( 1 calls)
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forces : 0.14s CPU 0.22s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.29s CPU 0.37s WALL ( 1 calls)
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potinit : 0.05s CPU 0.06s WALL ( 1 calls)
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Called by electrons:
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c_bands : 9.23s CPU 10.54s WALL ( 13 calls)
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sum_band : 1.09s CPU 1.38s WALL ( 13 calls)
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v_of_rho : 0.22s CPU 0.30s WALL ( 13 calls)
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newd : 0.06s CPU 0.07s WALL ( 13 calls)
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mix_rho : 0.03s CPU 0.04s WALL ( 13 calls)
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Called by c_bands:
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init_us_2 : 0.11s CPU 0.18s WALL ( 504 calls)
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cegterg : 9.09s CPU 10.35s WALL ( 234 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.02s WALL ( 234 calls)
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addusdens : 0.06s CPU 0.06s WALL ( 13 calls)
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Called by *egterg:
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h_psi : 7.00s CPU 8.64s WALL ( 1368 calls)
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s_psi : 0.22s CPU 0.14s WALL ( 1368 calls)
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g_psi : 0.04s CPU 0.05s WALL ( 1116 calls)
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cdiaghg : 0.38s CPU 0.40s WALL ( 1332 calls)
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Called by h_psi:
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h_psi:pot : 6.95s CPU 8.57s WALL ( 1368 calls)
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h_psi:calbec : 0.27s CPU 0.28s WALL ( 1368 calls)
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vloc_psi : 6.44s CPU 8.11s WALL ( 1368 calls)
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add_vuspsi : 0.23s CPU 0.17s WALL ( 1368 calls)
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General routines
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calbec : 0.36s CPU 0.38s WALL ( 1674 calls)
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fft : 0.13s CPU 0.15s WALL ( 184 calls)
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fftw : 6.70s CPU 8.31s WALL ( 20136 calls)
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davcio : 0.00s CPU 0.00s WALL ( 18 calls)
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Parallel routines
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fft_scatter : 2.43s CPU 2.62s WALL ( 20320 calls)
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PWSCF : 11.23s CPU 13.14s WALL
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This run was terminated on: 23: 7:10 21Aug2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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