mirror of https://gitlab.com/QEF/q-e.git
288 lines
12 KiB
Plaintext
288 lines
12 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:55:35
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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/ch4.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 2692 894 218 148229 28525 3560
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Max 2693 895 219 148230 28526 3563
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Sum 5385 1789 437 296459 57051 7123
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negative rho (up, down): 3.527E-05 0.000E+00
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Calculation of q = 0.0000000 0.0000000 0.0000000
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bravais-lattice index = 1
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lattice parameter (alat) = 15.0000 a.u.
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unit-cell volume = 3375.0000 (a.u.)^3
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number of atoms/cell = 5
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number of atomic types = 2
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kinetic-energy cut-off = 25.0000 Ry
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charge density cut-off = 300.0000 Ry
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convergence threshold = 4.0E-17
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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)= 15.00000 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) = ( 1.0000 0.0000 0.0000 )
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a(2) = ( 0.0000 1.0000 0.0000 )
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a(3) = ( 0.0000 0.0000 1.0000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.0000 0.0000 0.0000 )
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b(2) = ( 0.0000 1.0000 0.0000 )
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b(3) = ( 0.0000 0.0000 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 H 1.0079 tau( 1) = ( 0.08073 0.08073 0.08073 )
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2 H 1.0079 tau( 2) = ( -0.08073 -0.08073 0.08073 )
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3 H 1.0079 tau( 3) = ( 0.08073 -0.08073 -0.08073 )
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4 H 1.0079 tau( 4) = ( -0.08073 0.08073 -0.08073 )
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5 C 12.0107 tau( 5) = ( 0.00000 0.00000 0.00000 )
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Computing dynamical matrix for
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q = ( 0.0000000 0.0000000 0.0000000 )
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25 Sym.Ops. (with q -> -q+G )
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G cutoff = 1709.7950 ( 148230 G-vectors) FFT grid: ( 90, 90, 90)
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G cutoff = 569.9317 ( 28525 G-vectors) smooth grid: ( 48, 48, 48)
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number of k points= 1
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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PseudoPot. # 1 for H read from file:
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/home/pietro/espresso-svn/pseudo/H.pz-kjpaw.UPF
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MD5 check sum: cc591b1df2b23d1817e99afd75b23f5a
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Pseudo is Projector augmented-wave, Zval = 1.0
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Generated using "atomic" code by A. Dal Corso (espresso distribution)
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Shape of augmentation charge: PSQ
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Using radial grid of 929 points, 2 beta functions with:
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l(1) = 0
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l(2) = 0
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for C read from file:
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/home/pietro/espresso-svn/pseudo/C.pz-kjpaw.UPF
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MD5 check sum: 414e6e825ae75add557e798061b49a04
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Pseudo is Projector augmented-wave + core cor, Zval = 4.0
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Generated using "atomic" code by A. Dal Corso (espresso distribution)
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Shape of augmentation charge: BESSEL
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Using radial grid of 1073 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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Mode symmetry, T_d (-43m) 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_1 G_1 P_1 To be done
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Representation 2 2 modes -E G_12 P_3 Not done in this run
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Representation 3 3 modes -T_1 G_25 P_5 Not done in this run
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Representation 4 3 modes -T_2 G_15 P_4 Not done in this run
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Representation 5 3 modes -T_2 G_15 P_4 Not done in this run
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Representation 6 3 modes -T_2 G_15 P_4 Not done in this run
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Compute atoms: 1, 2, 3, 4,
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Alpha used in Ewald sum = 2.8000
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negative rho (up, down): 3.527E-05 0.000E+00
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PHONON : 18.62s CPU 18.76s 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 : 20.2 secs av.it.: 5.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.420E-08
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iter # 2 total cpu time : 21.8 secs av.it.: 10.0
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thresh= 1.192E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.660E-09
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iter # 3 total cpu time : 23.3 secs av.it.: 10.0
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thresh= 9.829E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.924E-11
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iter # 4 total cpu time : 24.8 secs av.it.: 9.0
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thresh= 5.407E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.424E-12
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iter # 5 total cpu time : 26.4 secs av.it.: 9.0
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thresh= 2.535E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.600E-14
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iter # 6 total cpu time : 27.9 secs av.it.: 10.0
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thresh= 1.265E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.081E-17
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iter # 7 total cpu time : 29.5 secs av.it.: 10.0
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thresh= 8.415E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.222E-19
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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 = 1
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List of q in the star:
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1 0.000000000 0.000000000 0.000000000
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Diagonalizing the dynamical matrix
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q = ( 0.000000000 0.000000000 0.000000000 )
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**************************************************************************
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freq ( 1) = -0.000002 [THz] = -0.000060 [cm-1]
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freq ( 2) = -0.000001 [THz] = -0.000046 [cm-1]
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freq ( 3) = -0.000001 [THz] = -0.000036 [cm-1]
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freq ( 4) = -0.000001 [THz] = -0.000032 [cm-1]
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freq ( 5) = -0.000001 [THz] = -0.000029 [cm-1]
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freq ( 6) = -0.000001 [THz] = -0.000026 [cm-1]
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freq ( 7) = -0.000001 [THz] = -0.000024 [cm-1]
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freq ( 8) = -0.000000 [THz] = -0.000015 [cm-1]
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freq ( 9) = -0.000000 [THz] = -0.000013 [cm-1]
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freq ( 10) = 0.000000 [THz] = 0.000000 [cm-1]
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freq ( 11) = 0.000000 [THz] = 0.000014 [cm-1]
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freq ( 12) = 0.000001 [THz] = 0.000022 [cm-1]
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freq ( 13) = 0.000001 [THz] = 0.000035 [cm-1]
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freq ( 14) = 0.000002 [THz] = 0.000051 [cm-1]
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freq ( 15) = 88.949635 [THz] = 2967.040438 [cm-1]
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**************************************************************************
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Mode symmetry, T_d (-43m) point group:
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freq ( 15 - 15) = 2967.0 [cm-1] --> A_1 G_1 P_1 R
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PHONON : 29.44s CPU 29.80s WALL
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INITIALIZATION:
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phq_setup : 0.09s CPU 0.09s WALL ( 1 calls)
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phq_init : 17.39s CPU 17.48s WALL ( 1 calls)
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phq_init : 17.39s CPU 17.48s WALL ( 1 calls)
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set_drhoc : 6.98s CPU 6.98s WALL ( 3 calls)
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init_vloc : 0.09s CPU 0.09s WALL ( 1 calls)
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init_us_1 : 0.36s CPU 0.36s WALL ( 1 calls)
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newd : 0.16s CPU 0.18s WALL ( 1 calls)
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dvanqq : 3.37s CPU 3.37s WALL ( 1 calls)
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drho : 1.73s CPU 1.81s WALL ( 1 calls)
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DYNAMICAL MATRIX:
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dynmat0 : 5.63s CPU 5.63s WALL ( 1 calls)
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phqscf : 10.82s CPU 11.02s WALL ( 1 calls)
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dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 10.82s CPU 11.02s WALL ( 1 calls)
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solve_linter : 10.78s CPU 10.98s WALL ( 1 calls)
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drhodv : 0.03s CPU 0.04s WALL ( 1 calls)
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dynmat0 : 5.63s CPU 5.63s WALL ( 1 calls)
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dynmat_us : 0.41s CPU 0.42s WALL ( 1 calls)
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d2ionq : 0.47s CPU 0.47s WALL ( 1 calls)
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dynmatcc : 4.72s CPU 4.72s WALL ( 1 calls)
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dynmat_us : 0.41s CPU 0.42s WALL ( 1 calls)
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addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 10.82s CPU 11.02s WALL ( 1 calls)
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solve_linter : 10.78s CPU 10.98s WALL ( 1 calls)
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solve_linter : 10.78s CPU 10.98s WALL ( 1 calls)
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dvqpsi_us : 0.01s CPU 0.01s WALL ( 1 calls)
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ortho : 0.02s CPU 0.01s WALL ( 7 calls)
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cgsolve : 0.60s CPU 0.61s WALL ( 7 calls)
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incdrhoscf : 0.04s CPU 0.04s WALL ( 7 calls)
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addusddens : 2.48s CPU 2.53s WALL ( 13 calls)
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vpsifft : 0.02s CPU 0.03s WALL ( 6 calls)
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dv_of_drho : 0.32s CPU 0.32s WALL ( 7 calls)
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mix_pot : 0.14s CPU 0.23s WALL ( 7 calls)
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psymdvscf : 6.85s CPU 6.86s WALL ( 7 calls)
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newdq : 0.98s CPU 1.00s WALL ( 7 calls)
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adddvscf : 0.00s CPU 0.00s WALL ( 6 calls)
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drhodvus : 0.02s CPU 0.03s WALL ( 1 calls)
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dvqpsi_us : 0.01s CPU 0.01s WALL ( 1 calls)
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dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 1 calls)
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cgsolve : 0.60s CPU 0.61s WALL ( 7 calls)
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ch_psi : 0.58s CPU 0.59s WALL ( 70 calls)
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ch_psi : 0.58s CPU 0.59s WALL ( 70 calls)
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h_psi : 0.48s CPU 0.49s WALL ( 70 calls)
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last : 0.06s CPU 0.07s WALL ( 70 calls)
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h_psi : 0.48s CPU 0.49s WALL ( 70 calls)
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add_vuspsi : 0.02s CPU 0.02s WALL ( 70 calls)
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incdrhoscf : 0.04s CPU 0.04s WALL ( 7 calls)
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addusdbec : 0.01s CPU 0.01s WALL ( 22 calls)
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drhodvus : 0.02s CPU 0.03s WALL ( 1 calls)
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General routines
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calbec : 0.09s CPU 0.09s WALL ( 183 calls)
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fft : 1.24s CPU 1.25s WALL ( 111 calls)
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ffts : 0.06s CPU 0.06s WALL ( 61 calls)
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fftw : 0.38s CPU 0.38s WALL ( 716 calls)
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davcio : 0.04s CPU 0.17s WALL ( 109 calls)
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write_rec : 0.02s CPU 0.05s WALL ( 8 calls)
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PHONON : 29.44s CPU 29.80s WALL
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This run was terminated on: 14:56: 5 7Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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