mirror of https://gitlab.com/QEF/q-e.git
257 lines
9.7 KiB
Groff
257 lines
9.7 KiB
Groff
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Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14: 2:55
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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/6.4/alas.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 120 120 42 1221 1221 229
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Max 121 121 43 1224 1224 230
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Sum 241 241 85 2445 2445 459
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1 / 8 q-points for this run, from 6 to 6:
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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 = 0.5000000 0.0000000 0.5000000
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Bands found: reading from /home/pietro/espresso-svn/tempdir/6.4/_ph0/alas.q_6/
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Reading data from directory:
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/home/pietro/espresso-svn/tempdir/6.4/_ph0/alas.q_6/alas.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 120 120 42 1221 1221 267
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Max 121 121 43 1224 1224 270
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Sum 241 241 85 2445 2445 537
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bravais-lattice index = 2
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lattice parameter (alat) = 10.5000 a.u.
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unit-cell volume = 289.4062 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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kinetic-energy cut-off = 16.0000 Ry
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charge density cut-off = 64.0000 Ry
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convergence threshold = 1.0E-12
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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)= 10.50000 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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2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 )
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Computing dynamical matrix for
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q = ( 0.5000000 0.0000000 0.5000000 )
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2 Sym.Ops. (no q -> -q+G )
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G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20)
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number of k points= 40
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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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PseudoPot. # 2 for As read from file:
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/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
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MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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Pseudo is Norm-conserving, Zval = 5.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 525 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 6 irreducible representations
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Representation 1 1 modes -A' Not done in this run
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Representation 2 1 modes -A' Not done in this run
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Representation 3 1 modes -A' Not done in this run
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Representation 4 1 modes -A' To be done
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Representation 5 1 modes -A'' Not done in this run
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Representation 6 1 modes -A'' Not done in this run
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Compute atoms: 1,
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PHONON : 0.30s CPU 0.30s WALL
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Representation # 4 mode # 4
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Self-consistent Calculation
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iter # 1 total cpu time : 0.3 secs av.it.: 5.7
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.898E-05
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iter # 2 total cpu time : 0.4 secs av.it.: 8.5
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thresh= 8.305E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.233E-04
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iter # 3 total cpu time : 0.5 secs av.it.: 7.5
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thresh= 1.494E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.098E-07
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iter # 4 total cpu time : 0.5 secs av.it.: 8.2
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thresh= 7.140E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.296E-09
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iter # 5 total cpu time : 0.6 secs av.it.: 8.0
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thresh= 6.555E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.972E-11
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iter # 6 total cpu time : 0.6 secs av.it.: 8.8
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thresh= 8.929E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.563E-11
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iter # 7 total cpu time : 0.7 secs av.it.: 8.7
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thresh= 3.954E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.993E-13
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End of self-consistent calculation
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Convergence has been achieved
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Not diagonalizing because representation 0 is not done
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PHONON : 0.65s CPU 0.67s 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 0.02s WALL ( 1 calls)
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phq_init : 0.02s CPU 0.02s WALL ( 1 calls)
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init_vloc : 0.00s CPU 0.00s WALL ( 2 calls)
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init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls)
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DYNAMICAL MATRIX:
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phqscf : 0.35s CPU 0.37s WALL ( 1 calls)
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dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 0.35s CPU 0.37s WALL ( 1 calls)
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solve_linter : 0.34s CPU 0.36s WALL ( 1 calls)
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drhodv : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 0.35s CPU 0.37s WALL ( 1 calls)
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solve_linter : 0.34s CPU 0.36s WALL ( 1 calls)
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solve_linter : 0.34s CPU 0.36s WALL ( 1 calls)
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dvqpsi_us : 0.00s CPU 0.01s WALL ( 20 calls)
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ortho : 0.00s CPU 0.00s WALL ( 140 calls)
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cgsolve : 0.29s CPU 0.28s WALL ( 140 calls)
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incdrhoscf : 0.01s CPU 0.03s WALL ( 140 calls)
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vpsifft : 0.02s CPU 0.02s WALL ( 120 calls)
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dv_of_drho : 0.00s CPU 0.00s WALL ( 7 calls)
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mix_pot : 0.00s CPU 0.00s WALL ( 7 calls)
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psymdvscf : 0.00s CPU 0.01s WALL ( 7 calls)
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dvqpsi_us : 0.00s CPU 0.01s WALL ( 20 calls)
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dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls)
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cgsolve : 0.29s CPU 0.28s WALL ( 140 calls)
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ch_psi : 0.28s CPU 0.27s WALL ( 1282 calls)
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ch_psi : 0.28s CPU 0.27s WALL ( 1282 calls)
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h_psi : 0.24s CPU 0.23s WALL ( 1282 calls)
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last : 0.03s CPU 0.03s WALL ( 1282 calls)
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h_psi : 0.24s CPU 0.23s WALL ( 1282 calls)
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add_vuspsi : 0.01s CPU 0.01s WALL ( 1282 calls)
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incdrhoscf : 0.01s CPU 0.03s WALL ( 140 calls)
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General routines
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calbec : 0.03s CPU 0.03s WALL ( 2724 calls)
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fft : 0.00s CPU 0.00s WALL ( 27 calls)
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ffts : 0.00s CPU 0.00s WALL ( 26 calls)
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fftw : 0.21s CPU 0.21s WALL ( 11440 calls)
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davcio : 0.00s CPU 0.00s WALL ( 832 calls)
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write_rec : 0.00s CPU 0.01s WALL ( 8 calls)
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PHONON : 0.65s CPU 0.67s WALL
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This run was terminated on: 14: 2:55 7Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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