mirror of https://gitlab.com/QEF/q-e.git
441 lines
17 KiB
Groff
441 lines
17 KiB
Groff
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Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14: 2:22
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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 -1.0000000 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 30 434 434 165
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Max 61 61 31 435 435 166
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Sum 121 121 61 869 869 331
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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= 118 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_7/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 = 13.3
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total cpu time spent up to now is 0.4 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 -1.0000000 0.0000000 )
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17 Sym.Ops. (with 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= 118 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, D_4h(4/mmm) 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_2u X_4' M_4' To be done
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Representation 2 2 modes -E_u X_5' M_5' To be done
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Alpha used in Ewald sum = 0.7000
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PHONON : 0.72s CPU 0.74s 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 : 0.8 secs av.it.: 3.8
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.091E-05
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iter # 2 total cpu time : 0.8 secs av.it.: 5.1
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thresh= 7.804E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.345E-05
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iter # 3 total cpu time : 0.8 secs av.it.: 4.9
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thresh= 4.843E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.558E-09
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iter # 4 total cpu time : 0.9 secs av.it.: 5.1
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thresh= 6.752E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.519E-11
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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 : 1.0 secs av.it.: 3.5
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.779E-07
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iter # 2 total cpu time : 1.1 secs av.it.: 5.9
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thresh= 5.271E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.927E-09
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iter # 3 total cpu time : 1.1 secs av.it.: 5.5
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thresh= 6.267E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.700E-10
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iter # 4 total cpu time : 1.2 secs av.it.: 5.4
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thresh= 1.924E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.517E-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 = 3
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List of q in the star:
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1 0.000000000 -1.000000000 0.000000000
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2 -1.000000000 0.000000000 0.000000000
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3 0.000000000 0.000000000 -1.000000000
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Diagonalizing the dynamical matrix
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q = ( 0.000000000 -1.000000000 0.000000000 )
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**************************************************************************
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freq ( 1) = 6.062713 [THz] = 202.230326 [cm-1]
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freq ( 2) = 6.062713 [THz] = 202.230326 [cm-1]
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freq ( 3) = 9.881049 [THz] = 329.596304 [cm-1]
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**************************************************************************
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Mode symmetry, D_4h(4/mmm) point group:
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freq ( 1 - 2) = 202.2 [cm-1] --> E_u X_5' M_5'
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freq ( 3 - 3) = 329.6 [cm-1] --> A_2u X_4' M_4'
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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)= 0.0244 gamma= 1.15 GHz
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lambda( 2)= 0.0244 gamma= 1.15 GHz
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lambda( 3)= 0.0002 gamma= 0.02 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)= 0.1848 gamma= 12.21 GHz
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lambda( 2)= 0.1833 gamma= 12.11 GHz
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lambda( 3)= 0.0907 gamma= 15.90 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)= 0.1769 gamma= 13.18 GHz
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lambda( 2)= 0.1689 gamma= 12.59 GHz
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lambda( 3)= 0.1867 gamma= 36.96 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)= 0.1570 gamma= 12.40 GHz
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lambda( 2)= 0.1472 gamma= 11.62 GHz
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lambda( 3)= 0.2014 gamma= 42.24 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)= 0.1438 gamma= 11.76 GHz
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lambda( 2)= 0.1356 gamma= 11.09 GHz
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lambda( 3)= 0.1853 gamma= 40.25 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)= 0.1343 gamma= 11.29 GHz
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lambda( 2)= 0.1282 gamma= 10.78 GHz
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lambda( 3)= 0.1663 gamma= 37.14 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)= 0.1268 gamma= 10.93 GHz
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lambda( 2)= 0.1227 gamma= 10.58 GHz
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lambda( 3)= 0.1532 gamma= 35.08 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)= 0.1211 gamma= 10.66 GHz
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lambda( 2)= 0.1186 gamma= 10.44 GHz
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lambda( 3)= 0.1465 gamma= 34.26 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)= 0.1168 gamma= 10.47 GHz
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lambda( 2)= 0.1158 gamma= 10.37 GHz
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lambda( 3)= 0.1438 gamma= 34.24 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)= 0.1138 gamma= 10.35 GHz
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lambda( 2)= 0.1139 gamma= 10.35 GHz
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lambda( 3)= 0.1433 gamma= 34.59 GHz
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Number of q in the star = 3
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List of q in the star:
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1 0.000000000 -1.000000000 0.000000000
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2 -1.000000000 0.000000000 0.000000000
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3 0.000000000 0.000000000 -1.000000000
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init_run : 0.01s CPU 0.01s WALL ( 1 calls)
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electrons : 0.40s CPU 0.43s 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 : 0.40s CPU 0.43s 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 : 0.02s CPU 0.01s WALL ( 944 calls)
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cegterg : 0.37s CPU 0.40s WALL ( 124 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.39s CPU 0.41s WALL ( 5867 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 1565 calls)
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cdiaghg : 0.11s CPU 0.14s WALL ( 1683 calls)
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Called by h_psi:
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h_psi:pot : 0.38s CPU 0.40s WALL ( 5867 calls)
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h_psi:calbec : 0.02s CPU 0.02s WALL ( 5867 calls)
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vloc_psi : 0.34s CPU 0.36s WALL ( 5867 calls)
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add_vuspsi : 0.01s CPU 0.01s WALL ( 5867 calls)
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General routines
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calbec : 0.02s CPU 0.03s WALL ( 11225 calls)
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fft : 0.01s CPU 0.00s WALL ( 43 calls)
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ffts : 0.00s CPU 0.00s WALL ( 183 calls)
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fftw : 0.36s CPU 0.40s WALL ( 37712 calls)
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davcio : 0.02s CPU 0.01s WALL ( 3811 calls)
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Parallel routines
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fft_scatter : 0.10s CPU 0.12s WALL ( 37938 calls)
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PHONON : 2.50s CPU 2.58s 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 : 0.01s CPU 0.00s WALL ( 2 calls)
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DYNAMICAL MATRIX:
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dynmat0 : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 0.44s CPU 0.49s WALL ( 1 calls)
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dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 0.44s CPU 0.49s WALL ( 1 calls)
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solve_linter : 0.43s CPU 0.49s WALL ( 2 calls)
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drhodv : 0.01s CPU 0.01s WALL ( 2 calls)
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dynmat0 : 0.00s CPU 0.00s WALL ( 1 calls)
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dynmat_us : 0.00s CPU 0.00s 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 0.00s WALL ( 1 calls)
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phqscf : 0.44s CPU 0.49s WALL ( 1 calls)
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solve_linter : 0.43s CPU 0.49s WALL ( 2 calls)
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solve_linter : 0.43s CPU 0.49s WALL ( 2 calls)
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dvqpsi_us : 0.03s CPU 0.03s WALL ( 177 calls)
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ortho : 0.00s CPU 0.01s WALL ( 708 calls)
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cgsolve : 0.22s CPU 0.26s WALL ( 708 calls)
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incdrhoscf : 0.02s CPU 0.03s WALL ( 708 calls)
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vpsifft : 0.02s CPU 0.03s WALL ( 531 calls)
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dv_of_drho : 0.00s CPU 0.00s WALL ( 12 calls)
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mix_pot : 0.00s CPU 0.00s WALL ( 8 calls)
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psymdvscf : 0.02s CPU 0.02s WALL ( 8 calls)
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dvqpsi_us : 0.03s CPU 0.03s WALL ( 177 calls)
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dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 177 calls)
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cgsolve : 0.22s CPU 0.26s WALL ( 708 calls)
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ch_psi : 0.20s CPU 0.24s WALL ( 4060 calls)
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ch_psi : 0.20s CPU 0.24s WALL ( 4060 calls)
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h_psi : 0.39s CPU 0.41s WALL ( 5867 calls)
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last : 0.01s CPU 0.03s WALL ( 4060 calls)
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h_psi : 0.39s CPU 0.41s WALL ( 5867 calls)
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add_vuspsi : 0.01s CPU 0.01s WALL ( 5867 calls)
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incdrhoscf : 0.02s CPU 0.03s WALL ( 708 calls)
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General routines
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calbec : 0.02s CPU 0.03s WALL ( 11225 calls)
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fft : 0.01s CPU 0.00s WALL ( 43 calls)
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ffts : 0.00s CPU 0.00s WALL ( 183 calls)
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fftw : 0.36s CPU 0.40s WALL ( 37712 calls)
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davcio : 0.02s CPU 0.01s WALL ( 3811 calls)
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write_rec : 0.01s CPU 0.01s WALL ( 10 calls)
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PHONON : 2.50s CPU 2.58s WALL
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This run was terminated on: 14: 2:25 7Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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