mirror of https://gitlab.com/QEF/q-e.git
516 lines
20 KiB
Groff
516 lines
20 KiB
Groff
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Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14: 2:11
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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 = 0.7500000 -0.2500000 0.7500000
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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 30 434 434 168
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Max 61 61 31 435 435 171
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Sum 121 121 61 869 869 339
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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= 576 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_5/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 = 13.4
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total cpu time spent up to now is 2.1 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 = ( 0.7500000 -0.2500000 0.7500000 )
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2 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= 576 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_s (m) point group:
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Atomic displacements:
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There are 3 irreducible representations
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Representation 1 1 modes -A' To be done
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Representation 2 1 modes -A' To be done
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Representation 3 1 modes -A'' To be done
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Alpha used in Ewald sum = 0.7000
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PHONON : 2.60s CPU 2.81s 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 : 3.0 secs av.it.: 4.1
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.561E-04
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iter # 2 total cpu time : 3.1 secs av.it.: 5.4
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thresh= 1.250E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.316E-04
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iter # 3 total cpu time : 3.3 secs av.it.: 4.7
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thresh= 1.522E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.116E-07
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iter # 4 total cpu time : 3.4 secs av.it.: 5.7
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thresh= 3.341E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.664E-09
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iter # 5 total cpu time : 3.6 secs av.it.: 5.6
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thresh= 5.161E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.502E-10
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iter # 6 total cpu time : 3.8 secs av.it.: 5.6
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thresh= 1.226E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.873E-12
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 mode # 2
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Self-consistent Calculation
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iter # 1 total cpu time : 4.1 secs av.it.: 4.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.262E-05
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iter # 2 total cpu time : 4.2 secs av.it.: 5.7
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thresh= 5.711E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.558E-05
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iter # 3 total cpu time : 4.4 secs av.it.: 5.0
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thresh= 5.965E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.596E-07
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iter # 4 total cpu time : 4.6 secs av.it.: 5.4
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thresh= 6.779E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.987E-09
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iter # 5 total cpu time : 4.7 secs av.it.: 5.6
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thresh= 4.457E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.537E-11
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 3 mode # 3
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Self-consistent Calculation
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iter # 1 total cpu time : 5.0 secs av.it.: 3.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.875E-07
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iter # 2 total cpu time : 5.2 secs av.it.: 5.4
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thresh= 6.982E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.225E-08
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iter # 3 total cpu time : 5.3 secs av.it.: 4.8
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thresh= 1.107E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.339E-10
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iter # 4 total cpu time : 5.5 secs av.it.: 4.9
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thresh= 3.056E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.370E-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 = 24
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List of q in the star:
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1 0.750000000 -0.250000000 0.750000000
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2 0.750000000 -0.250000000 -0.750000000
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3 0.750000000 0.250000000 -0.750000000
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4 -0.750000000 -0.750000000 0.250000000
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5 -0.750000000 -0.750000000 -0.250000000
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6 -0.750000000 0.750000000 0.250000000
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7 -0.750000000 0.750000000 -0.250000000
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8 -0.750000000 0.250000000 -0.750000000
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9 -0.750000000 0.250000000 0.750000000
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10 -0.750000000 -0.250000000 -0.750000000
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11 0.750000000 0.250000000 0.750000000
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12 -0.250000000 0.750000000 0.750000000
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13 0.250000000 0.750000000 -0.750000000
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14 -0.250000000 -0.750000000 -0.750000000
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15 -0.250000000 0.750000000 -0.750000000
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16 0.750000000 0.750000000 -0.250000000
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17 0.750000000 -0.750000000 0.250000000
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18 0.250000000 -0.750000000 0.750000000
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19 0.250000000 0.750000000 0.750000000
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20 -0.250000000 -0.750000000 0.750000000
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21 -0.750000000 -0.250000000 0.750000000
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22 0.750000000 0.750000000 0.250000000
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23 0.250000000 -0.750000000 -0.750000000
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24 0.750000000 -0.750000000 -0.250000000
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Diagonalizing the dynamical matrix
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q = ( 0.750000000 -0.250000000 0.750000000 )
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**************************************************************************
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freq ( 1) = 5.392355 [THz] = 179.869603 [cm-1]
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freq ( 2) = 6.727117 [THz] = 224.392464 [cm-1]
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freq ( 3) = 8.791321 [THz] = 293.246917 [cm-1]
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**************************************************************************
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Mode symmetry, C_s (m) point group:
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freq ( 1 - 1) = 179.9 [cm-1] --> A''
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freq ( 2 - 2) = 224.4 [cm-1] --> A'
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freq ( 3 - 3) = 293.2 [cm-1] --> A'
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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)= 0.0085 gamma= 0.32 GHz
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lambda( 2)= 0.0210 gamma= 1.22 GHz
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lambda( 3)= 0.0282 gamma= 2.79 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)= 0.0619 gamma= 3.23 GHz
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lambda( 2)= 0.1351 gamma= 10.99 GHz
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lambda( 3)= 0.2006 gamma= 27.86 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)= 0.0788 gamma= 4.65 GHz
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lambda( 2)= 0.1337 gamma= 12.27 GHz
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lambda( 3)= 0.2248 gamma= 35.22 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)= 0.0854 gamma= 5.33 GHz
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lambda( 2)= 0.1173 gamma= 11.40 GHz
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lambda( 3)= 0.2241 gamma= 37.20 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)= 0.0862 gamma= 5.58 GHz
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lambda( 2)= 0.1049 gamma= 10.56 GHz
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lambda( 3)= 0.2157 gamma= 37.08 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)= 0.0865 gamma= 5.76 GHz
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lambda( 2)= 0.0980 gamma= 10.15 GHz
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lambda( 3)= 0.2078 gamma= 36.76 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)= 0.0874 gamma= 5.96 GHz
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lambda( 2)= 0.0950 gamma= 10.08 GHz
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lambda( 3)= 0.2030 gamma= 36.79 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)= 0.0887 gamma= 6.18 GHz
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lambda( 2)= 0.0944 gamma= 10.23 GHz
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lambda( 3)= 0.2010 gamma= 37.20 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)= 0.0902 gamma= 6.39 GHz
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lambda( 2)= 0.0951 gamma= 10.49 GHz
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lambda( 3)= 0.2008 gamma= 37.84 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)= 0.0916 gamma= 6.58 GHz
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lambda( 2)= 0.0964 gamma= 10.79 GHz
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lambda( 3)= 0.2017 gamma= 38.55 GHz
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Number of q in the star = 24
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List of q in the star:
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1 0.750000000 -0.250000000 0.750000000
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2 0.750000000 -0.250000000 -0.750000000
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3 0.750000000 0.250000000 -0.750000000
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4 -0.750000000 -0.750000000 0.250000000
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5 -0.750000000 -0.750000000 -0.250000000
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6 -0.750000000 0.750000000 0.250000000
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7 -0.750000000 0.750000000 -0.250000000
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8 -0.750000000 0.250000000 -0.750000000
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9 -0.750000000 0.250000000 0.750000000
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10 -0.750000000 -0.250000000 -0.750000000
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11 0.750000000 0.250000000 0.750000000
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12 -0.250000000 0.750000000 0.750000000
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13 0.250000000 0.750000000 -0.750000000
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14 -0.250000000 -0.750000000 -0.750000000
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15 -0.250000000 0.750000000 -0.750000000
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16 0.750000000 0.750000000 -0.250000000
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17 0.750000000 -0.750000000 0.250000000
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18 0.250000000 -0.750000000 0.750000000
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19 0.250000000 0.750000000 0.750000000
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20 -0.250000000 -0.750000000 0.750000000
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21 -0.750000000 -0.250000000 0.750000000
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22 0.750000000 0.750000000 0.250000000
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23 0.250000000 -0.750000000 -0.750000000
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24 0.750000000 -0.750000000 -0.250000000
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init_run : 0.00s CPU 0.01s WALL ( 1 calls)
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electrons : 1.93s CPU 2.11s 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 : 1.93s CPU 2.10s 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 : 0.06s CPU 0.08s WALL ( 7200 calls)
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cegterg : 1.77s CPU 1.95s WALL ( 599 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 1.98s CPU 2.26s WALL ( 33975 calls)
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g_psi : 0.01s CPU 0.01s WALL ( 7699 calls)
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cdiaghg : 0.72s CPU 0.69s WALL ( 8275 calls)
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Called by h_psi:
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h_psi:pot : 1.94s CPU 2.22s WALL ( 33975 calls)
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h_psi:calbec : 0.09s CPU 0.12s WALL ( 33975 calls)
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vloc_psi : 1.74s CPU 1.99s WALL ( 33975 calls)
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add_vuspsi : 0.05s CPU 0.06s WALL ( 33975 calls)
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General routines
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calbec : 0.13s CPU 0.16s WALL ( 65412 calls)
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fft : 0.00s CPU 0.00s WALL ( 52 calls)
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ffts : 0.01s CPU 0.01s WALL ( 873 calls)
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fftw : 1.96s CPU 2.20s WALL ( 208492 calls)
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davcio : 0.05s CPU 0.08s WALL ( 25715 calls)
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Parallel routines
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fft_scatter : 0.52s CPU 0.62s WALL ( 209417 calls)
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|
PHONON : 6.43s CPU 6.99s 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 : 0.02s CPU 0.03s WALL ( 1 calls)
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|
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|
phq_init : 0.02s CPU 0.03s 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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|
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|
DYNAMICAL MATRIX:
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|
dynmat0 : 0.01s CPU 0.02s WALL ( 1 calls)
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|
phqscf : 2.47s CPU 2.82s WALL ( 1 calls)
|
|
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
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|
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|
phqscf : 2.47s CPU 2.82s WALL ( 1 calls)
|
|
solve_linter : 2.44s CPU 2.78s WALL ( 3 calls)
|
|
drhodv : 0.02s CPU 0.03s WALL ( 3 calls)
|
|
|
|
dynmat0 : 0.01s CPU 0.02s WALL ( 1 calls)
|
|
dynmat_us : 0.01s CPU 0.02s WALL ( 1 calls)
|
|
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
dynmat_us : 0.01s CPU 0.02s WALL ( 1 calls)
|
|
|
|
phqscf : 2.47s CPU 2.82s WALL ( 1 calls)
|
|
solve_linter : 2.44s CPU 2.78s WALL ( 3 calls)
|
|
|
|
solve_linter : 2.44s CPU 2.78s WALL ( 3 calls)
|
|
dvqpsi_us : 0.15s CPU 0.17s WALL ( 864 calls)
|
|
ortho : 0.02s CPU 0.03s WALL ( 4320 calls)
|
|
cgsolve : 1.37s CPU 1.60s WALL ( 4320 calls)
|
|
incdrhoscf : 0.20s CPU 0.21s WALL ( 4320 calls)
|
|
vpsifft : 0.14s CPU 0.17s WALL ( 3456 calls)
|
|
dv_of_drho : 0.00s CPU 0.00s WALL ( 15 calls)
|
|
mix_pot : 0.00s CPU 0.00s WALL ( 15 calls)
|
|
psymdvscf : 0.01s CPU 0.00s WALL ( 15 calls)
|
|
|
|
dvqpsi_us : 0.15s CPU 0.17s WALL ( 864 calls)
|
|
dvqpsi_us_on : 0.02s CPU 0.02s WALL ( 864 calls)
|
|
|
|
cgsolve : 1.37s CPU 1.60s WALL ( 4320 calls)
|
|
ch_psi : 1.30s CPU 1.49s WALL ( 25101 calls)
|
|
|
|
ch_psi : 1.30s CPU 1.49s WALL ( 25101 calls)
|
|
h_psi : 1.98s CPU 2.26s WALL ( 33975 calls)
|
|
last : 0.14s CPU 0.16s WALL ( 25101 calls)
|
|
|
|
h_psi : 1.98s CPU 2.26s WALL ( 33975 calls)
|
|
add_vuspsi : 0.05s CPU 0.06s WALL ( 33975 calls)
|
|
|
|
incdrhoscf : 0.20s CPU 0.21s WALL ( 4320 calls)
|
|
|
|
|
|
General routines
|
|
calbec : 0.13s CPU 0.16s WALL ( 65412 calls)
|
|
fft : 0.00s CPU 0.00s WALL ( 52 calls)
|
|
ffts : 0.01s CPU 0.01s WALL ( 873 calls)
|
|
fftw : 1.96s CPU 2.20s WALL ( 208492 calls)
|
|
davcio : 0.05s CPU 0.08s WALL ( 25715 calls)
|
|
write_rec : 0.01s CPU 0.02s WALL ( 18 calls)
|
|
|
|
|
|
PHONON : 6.43s CPU 6.99s WALL
|
|
|
|
|
|
This run was terminated on: 14: 2:18 7Feb2017
|
|
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|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
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