mirror of https://gitlab.com/QEF/q-e.git
453 lines
18 KiB
Groff
453 lines
18 KiB
Groff
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Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14: 2: 8
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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 2 processors
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R & G space division: proc/nbgrp/npool/nimage = 2
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Reading data from directory:
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/home/pietro/espresso-svn/tempdir/al.save
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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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 60 60 21 434 434 90
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Max 61 61 22 435 435 91
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Sum 121 121 43 869 869 181
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Dynamical matrices for ( 4, 4, 4) uniform grid of q-points
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( 8q-points):
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N xq(1) xq(2) xq(3)
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1 0.000000000 0.000000000 0.000000000
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2 -0.250000000 0.250000000 -0.250000000
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3 0.500000000 -0.500000000 0.500000000
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4 0.000000000 0.500000000 0.000000000
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5 0.750000000 -0.250000000 0.750000000
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6 0.500000000 0.000000000 0.500000000
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7 0.000000000 -1.000000000 0.000000000
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8 -0.500000000 -1.000000000 0.000000000
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Calculation of q = 0.0000000 0.5000000 0.0000000
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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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 60 60 27 434 434 129
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Max 61 61 28 435 435 130
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Sum 121 121 55 869 869 259
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bravais-lattice index = 2
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lattice parameter (alat) = 7.5000 a.u.
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unit-cell volume = 105.4688 (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 = 3.00
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number of Kohn-Sham states= 6
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kinetic-energy cutoff = 15.0000 Ry
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charge density cutoff = 60.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 7.500000 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 Al read from file:
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/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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Pseudo is Norm-conserving, 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 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Al 3.00 26.98000 Al( 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 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 200 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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Number of k-points >= 100: set verbosity='high' to print them.
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Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 0.22MB
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Estimated total allocated dynamical RAM > 0.43MB
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The potential is recalculated from file :
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/home/pietro/espresso-svn/tempdir/_ph0/al.q_4/al.save/charge-density.dat
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Starting wfc are 4 atomic + 2 random wfc
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 3.33E-10, avg # of iterations = 13.5
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total cpu time spent up to now is 0.7 secs
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End of band structure calculation
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Number of k-points >= 100: set verbosity='high' to print the bands.
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the Fermi energy is 8.1776 ev
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Writing output data file al.save
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bravais-lattice index = 2
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lattice parameter (alat) = 7.5000 a.u.
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unit-cell volume = 105.4688 (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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kinetic-energy cut-off = 15.0000 Ry
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charge density cut-off = 60.0000 Ry
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convergence threshold = 1.0E-10
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
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celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.5000 0.0000 0.5000 )
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a(2) = ( 0.0000 0.5000 0.5000 )
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a(3) = ( -0.5000 0.5000 0.0000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.0000 -1.0000 1.0000 )
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b(2) = ( 1.0000 1.0000 1.0000 )
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b(3) = ( -1.0000 1.0000 -1.0000 )
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Atoms inside the unit cell:
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Cartesian axes
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site n. atom mass positions (alat units)
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1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
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Computing dynamical matrix for
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q = ( 0.0000000 0.5000000 0.0000000 )
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8 Sym.Ops. (no q -> -q+G )
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G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15)
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number of k points= 200 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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PseudoPot. # 1 for Al read from file:
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/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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Pseudo is Norm-conserving, 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 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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Mode symmetry, C_4v (4mm) point group:
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Atomic displacements:
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There are 2 irreducible representations
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Representation 1 1 modes -A_1 G_1 D_1 To be done
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Representation 2 2 modes -E G_5 D_5 To be done
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Alpha used in Ewald sum = 0.7000
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PHONON : 1.06s CPU 1.12s WALL
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Representation # 1 mode # 1
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Self-consistent Calculation
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iter # 1 total cpu time : 1.2 secs av.it.: 3.9
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.373E-03
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iter # 2 total cpu time : 1.2 secs av.it.: 4.5
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thresh= 9.151E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.998E-01
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iter # 3 total cpu time : 1.3 secs av.it.: 4.4
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.937E-08
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iter # 4 total cpu time : 1.3 secs av.it.: 5.5
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thresh= 2.437E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.198E-09
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iter # 5 total cpu time : 1.4 secs av.it.: 5.0
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thresh= 4.689E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.687E-10
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iter # 6 total cpu time : 1.4 secs av.it.: 4.3
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thresh= 1.299E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.781E-12
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 modes # 2 3
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Self-consistent Calculation
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iter # 1 total cpu time : 1.6 secs av.it.: 3.4
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.920E-08
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iter # 2 total cpu time : 1.7 secs av.it.: 6.1
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thresh= 2.987E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.130E-09
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iter # 3 total cpu time : 1.8 secs av.it.: 5.6
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thresh= 5.594E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.743E-10
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iter # 4 total cpu time : 1.9 secs av.it.: 5.4
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thresh= 1.320E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.796E-14
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End of self-consistent calculation
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Convergence has been achieved
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Number of q in the star = 6
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List of q in the star:
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1 0.000000000 0.500000000 0.000000000
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2 0.000000000 -0.500000000 0.000000000
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3 0.500000000 0.000000000 0.000000000
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4 -0.500000000 0.000000000 0.000000000
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5 0.000000000 0.000000000 0.500000000
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6 0.000000000 0.000000000 -0.500000000
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Diagonalizing the dynamical matrix
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q = ( 0.000000000 0.500000000 0.000000000 )
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**************************************************************************
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freq ( 1) = 4.200419 [THz] = 140.110909 [cm-1]
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freq ( 2) = 4.200419 [THz] = 140.110909 [cm-1]
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freq ( 3) = 6.478871 [THz] = 216.111869 [cm-1]
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**************************************************************************
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Mode symmetry, C_4v (4mm) point group:
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freq ( 1 - 2) = 140.1 [cm-1] --> E G_5 D_5
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freq ( 3 - 3) = 216.1 [cm-1] --> A_1 G_1 D_1
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electron-phonon interaction ...
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Gaussian Broadening: 0.005 Ry, ngauss= 0
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DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321793 eV
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lambda( 1)= 0.0003 gamma= 0.01 GHz
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lambda( 2)= 0.0004 gamma= 0.01 GHz
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lambda( 3)= 0.0021 gamma= 0.11 GHz
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Gaussian Broadening: 0.010 Ry, ngauss= 0
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DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV
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lambda( 1)= 0.0560 gamma= 1.78 GHz
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lambda( 2)= 0.0611 gamma= 1.94 GHz
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lambda( 3)= 0.0633 gamma= 4.78 GHz
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Gaussian Broadening: 0.015 Ry, ngauss= 0
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DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV
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lambda( 1)= 0.0977 gamma= 3.50 GHz
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lambda( 2)= 0.1055 gamma= 3.77 GHz
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lambda( 3)= 0.0931 gamma= 7.92 GHz
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Gaussian Broadening: 0.020 Ry, ngauss= 0
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DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV
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lambda( 1)= 0.1060 gamma= 4.02 GHz
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lambda( 2)= 0.1140 gamma= 4.32 GHz
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lambda( 3)= 0.1150 gamma= 10.37 GHz
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Gaussian Broadening: 0.025 Ry, ngauss= 0
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DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV
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lambda( 1)= 0.1099 gamma= 4.31 GHz
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lambda( 2)= 0.1176 gamma= 4.62 GHz
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lambda( 3)= 0.1465 gamma= 13.69 GHz
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Gaussian Broadening: 0.030 Ry, ngauss= 0
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DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV
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lambda( 1)= 0.1159 gamma= 4.68 GHz
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lambda( 2)= 0.1231 gamma= 4.97 GHz
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lambda( 3)= 0.1775 gamma= 17.05 GHz
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Gaussian Broadening: 0.035 Ry, ngauss= 0
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DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV
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lambda( 1)= 0.1234 gamma= 5.11 GHz
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lambda( 2)= 0.1301 gamma= 5.38 GHz
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lambda( 3)= 0.2024 gamma= 19.92 GHz
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Gaussian Broadening: 0.040 Ry, ngauss= 0
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DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV
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lambda( 1)= 0.1314 gamma= 5.55 GHz
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lambda( 2)= 0.1374 gamma= 5.81 GHz
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lambda( 3)= 0.2215 gamma= 22.26 GHz
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Gaussian Broadening: 0.045 Ry, ngauss= 0
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DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV
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lambda( 1)= 0.1386 gamma= 5.96 GHz
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lambda( 2)= 0.1441 gamma= 6.20 GHz
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lambda( 3)= 0.2361 gamma= 24.16 GHz
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Gaussian Broadening: 0.050 Ry, ngauss= 0
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DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV
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lambda( 1)= 0.1447 gamma= 6.31 GHz
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lambda( 2)= 0.1496 gamma= 6.53 GHz
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lambda( 3)= 0.2472 gamma= 25.66 GHz
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Number of q in the star = 6
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List of q in the star:
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1 0.000000000 0.500000000 0.000000000
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2 0.000000000 -0.500000000 0.000000000
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3 0.500000000 0.000000000 0.000000000
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4 -0.500000000 0.000000000 0.000000000
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5 0.000000000 0.000000000 0.500000000
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6 0.000000000 0.000000000 -0.500000000
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init_run : 0.01s CPU 0.01s WALL ( 1 calls)
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electrons : 0.69s CPU 0.73s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.00s CPU 0.00s 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 : 0.68s CPU 0.73s WALL ( 1 calls)
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v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.02s WALL ( 1800 calls)
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cegterg : 0.64s CPU 0.68s WALL ( 209 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.67s CPU 0.74s WALL ( 11019 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 2695 calls)
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cdiaghg : 0.20s CPU 0.24s WALL ( 2895 calls)
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Called by h_psi:
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h_psi:pot : 0.65s CPU 0.73s WALL ( 11019 calls)
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h_psi:calbec : 0.04s CPU 0.04s WALL ( 11019 calls)
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vloc_psi : 0.58s CPU 0.65s WALL ( 11019 calls)
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add_vuspsi : 0.00s CPU 0.02s WALL ( 11019 calls)
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General routines
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calbec : 0.04s CPU 0.06s WALL ( 21134 calls)
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fft : 0.00s CPU 0.00s WALL ( 49 calls)
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ffts : 0.00s CPU 0.00s WALL ( 306 calls)
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fftw : 0.59s CPU 0.72s WALL ( 68868 calls)
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davcio : 0.01s CPU 0.02s WALL ( 7457 calls)
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Parallel routines
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fft_scatter : 0.18s CPU 0.20s WALL ( 69223 calls)
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PHONON : 2.72s CPU 2.92s WALL
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INITIALIZATION:
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phq_setup : 0.00s CPU 0.00s WALL ( 1 calls)
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phq_init : 0.01s CPU 0.01s WALL ( 1 calls)
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phq_init : 0.01s CPU 0.01s WALL ( 1 calls)
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init_vloc : 0.00s CPU 0.00s WALL ( 2 calls)
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init_us_1 : 0.00s CPU 0.00s WALL ( 2 calls)
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DYNAMICAL MATRIX:
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dynmat0 : 0.00s CPU 0.01s WALL ( 1 calls)
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phqscf : 0.75s CPU 0.89s WALL ( 1 calls)
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dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 0.75s CPU 0.89s WALL ( 1 calls)
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solve_linter : 0.74s CPU 0.88s WALL ( 2 calls)
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drhodv : 0.01s CPU 0.01s WALL ( 2 calls)
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dynmat0 : 0.00s CPU 0.01s WALL ( 1 calls)
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dynmat_us : 0.00s CPU 0.01s WALL ( 1 calls)
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d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
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dynmat_us : 0.00s CPU 0.01s WALL ( 1 calls)
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phqscf : 0.75s CPU 0.89s WALL ( 1 calls)
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solve_linter : 0.74s CPU 0.88s WALL ( 2 calls)
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solve_linter : 0.74s CPU 0.88s WALL ( 2 calls)
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dvqpsi_us : 0.05s CPU 0.06s WALL ( 300 calls)
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ortho : 0.00s CPU 0.01s WALL ( 1400 calls)
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cgsolve : 0.44s CPU 0.50s WALL ( 1400 calls)
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incdrhoscf : 0.05s CPU 0.06s WALL ( 1400 calls)
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vpsifft : 0.05s CPU 0.05s WALL ( 1100 calls)
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dv_of_drho : 0.00s CPU 0.00s WALL ( 14 calls)
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mix_pot : 0.00s CPU 0.00s WALL ( 10 calls)
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psymdvscf : 0.02s CPU 0.01s WALL ( 10 calls)
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dvqpsi_us : 0.05s CPU 0.06s WALL ( 300 calls)
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dvqpsi_us_on : 0.01s CPU 0.00s WALL ( 300 calls)
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cgsolve : 0.44s CPU 0.50s WALL ( 1400 calls)
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ch_psi : 0.41s CPU 0.46s WALL ( 7915 calls)
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ch_psi : 0.41s CPU 0.46s WALL ( 7915 calls)
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h_psi : 0.67s CPU 0.74s WALL ( 11019 calls)
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last : 0.05s CPU 0.05s WALL ( 7915 calls)
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h_psi : 0.67s CPU 0.74s WALL ( 11019 calls)
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add_vuspsi : 0.00s CPU 0.02s WALL ( 11019 calls)
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incdrhoscf : 0.05s CPU 0.06s WALL ( 1400 calls)
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General routines
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calbec : 0.04s CPU 0.06s WALL ( 21134 calls)
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fft : 0.00s CPU 0.00s WALL ( 49 calls)
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ffts : 0.00s CPU 0.00s WALL ( 306 calls)
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fftw : 0.59s CPU 0.72s WALL ( 68868 calls)
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davcio : 0.01s CPU 0.02s WALL ( 7457 calls)
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write_rec : 0.02s CPU 0.01s WALL ( 12 calls)
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PHONON : 2.72s CPU 2.92s WALL
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This run was terminated on: 14: 2:11 7Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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