mirror of https://gitlab.com/QEF/q-e.git
291 lines
11 KiB
Plaintext
291 lines
11 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:57:38
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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/silicon.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 126 126 42 1365 1365 264
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Max 127 127 43 1368 1368 267
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Sum 253 253 85 2733 2733 531
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1 / 1 q-points for this run, from 1 to 1:
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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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Calculation of q = 0.0000000 0.0000000 0.0000000
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Restart in Phonon calculation
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2000 a.u.
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unit-cell volume = 265.3020 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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kinetic-energy cut-off = 18.0000 Ry
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charge density cut-off = 72.0000 Ry
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convergence threshold = 1.0E-14
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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)= 10.20000 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 Si 28.0800 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 Si 28.0800 tau( 2) = ( 0.25000 0.25000 0.25000 )
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Computing dynamical matrix for
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q = ( 0.0000000 0.0000000 0.0000000 )
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49 Sym.Ops. (with q -> -q+G )
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G cutoff = 189.7462 ( 1365 G-vectors) FFT grid: ( 20, 20, 20)
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number of k points= 10
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
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k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
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k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
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k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000
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k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000
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k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000
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k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000
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k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000
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k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
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k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
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PseudoPot. # 1 for Si read from file:
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/home/pietro/espresso-svn/pseudo/Si.pz-vbc.UPF
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MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 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, O_h (m-3m) point group:
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Electric field:
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Dielectric constant
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Born effective charges as d Force / d E
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Atomic displacements:
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There are 2 irreducible representations
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Representation 1 3 modes -T_2g G_25' G_5+ To be done
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Representation 2 3 modes -T_1u G_15 G_4- To be done
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PHONON : 0.12s CPU 0.13s WALL
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Dielectric constant in cartesian axis
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( 13.806445116 -0.000000000 -0.000000000 )
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( -0.000000000 13.806445116 -0.000000000 )
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( -0.000000000 -0.000000000 13.806445116 )
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Effective charges (d Force / dE) in cartesian axis
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atom 1 Si
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Ex ( -0.07569 0.00000 -0.00000 )
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Ey ( 0.00000 -0.07569 0.00000 )
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Ez ( -0.00000 0.00000 -0.07569 )
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atom 2 Si
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Ex ( -0.07569 -0.00000 -0.00000 )
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Ey ( -0.00000 -0.07569 0.00000 )
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Ez ( -0.00000 0.00000 -0.07569 )
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Representation # 1 modes # 1 2 3
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Self-consistent Calculation
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iter # 4 total cpu time : 0.2 secs av.it.: 8.9
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thresh= 5.767E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.408E-14
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iter # 5 total cpu time : 0.4 secs av.it.: 9.4
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thresh= 1.846E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.513E-16
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 modes # 4 5 6
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Self-consistent Calculation
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iter # 1 total cpu time : 0.4 secs av.it.: 4.8
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.333E-07
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iter # 2 total cpu time : 0.6 secs av.it.: 9.4
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thresh= 3.651E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.768E-09
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iter # 3 total cpu time : 0.7 secs av.it.: 9.3
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thresh= 6.905E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.400E-11
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iter # 4 total cpu time : 0.8 secs av.it.: 9.2
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thresh= 6.633E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.712E-14
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iter # 5 total cpu time : 0.9 secs av.it.: 9.5
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thresh= 3.116E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.315E-15
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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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Dielectric constant in cartesian axis
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( 13.806445116 -0.000000000 -0.000000000 )
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( -0.000000000 13.806445116 -0.000000000 )
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( -0.000000000 -0.000000000 13.806445116 )
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Effective charges (d Force / dE) in cartesian axis
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atom 1 Si
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Ex ( -0.07569 0.00000 -0.00000 )
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Ey ( 0.00000 -0.07569 0.00000 )
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Ez ( -0.00000 0.00000 -0.07569 )
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atom 2 Si
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Ex ( -0.07569 -0.00000 -0.00000 )
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Ey ( -0.00000 -0.07569 0.00000 )
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Ez ( -0.00000 0.00000 -0.07569 )
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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) = 0.098293 [THz] = 3.278704 [cm-1]
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freq ( 2) = 0.098293 [THz] = 3.278704 [cm-1]
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freq ( 3) = 0.098293 [THz] = 3.278704 [cm-1]
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freq ( 4) = 15.294083 [THz] = 510.155704 [cm-1]
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freq ( 5) = 15.294083 [THz] = 510.155704 [cm-1]
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freq ( 6) = 15.294083 [THz] = 510.155704 [cm-1]
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**************************************************************************
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Mode symmetry, O_h (m-3m) point group:
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freq ( 1 - 3) = 3.3 [cm-1] --> T_1u G_15 G_4- I
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freq ( 4 - 6) = 510.2 [cm-1] --> T_2g G_25' G_5+ R
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PHONON : 0.89s CPU 0.92s WALL
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INITIALIZATION:
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phq_setup : 0.00s CPU 0.00s WALL ( 1 calls)
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phq_init : 0.01s CPU 0.01s WALL ( 1 calls)
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phq_init : 0.01s CPU 0.01s WALL ( 1 calls)
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init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
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init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls)
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DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
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DYNAMICAL MATRIX:
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phqscf : 0.76s CPU 0.78s WALL ( 1 calls)
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dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 0.76s CPU 0.78s WALL ( 1 calls)
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solve_linter : 0.76s CPU 0.78s WALL ( 2 calls)
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drhodv : 0.01s CPU 0.01s WALL ( 2 calls)
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phqscf : 0.76s CPU 0.78s WALL ( 1 calls)
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solve_linter : 0.76s CPU 0.78s WALL ( 2 calls)
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solve_linter : 0.76s CPU 0.78s WALL ( 2 calls)
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dvqpsi_us : 0.00s CPU 0.01s WALL ( 30 calls)
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ortho : 0.00s CPU 0.00s WALL ( 210 calls)
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cgsolve : 0.45s CPU 0.47s WALL ( 210 calls)
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incdrhoscf : 0.06s CPU 0.04s WALL ( 210 calls)
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vpsifft : 0.03s CPU 0.03s WALL ( 180 calls)
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dv_of_drho : 0.00s CPU 0.00s WALL ( 21 calls)
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mix_pot : 0.00s CPU 0.01s WALL ( 7 calls)
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psymdvscf : 0.19s CPU 0.19s WALL ( 7 calls)
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dvqpsi_us : 0.00s CPU 0.01s WALL ( 30 calls)
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dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 30 calls)
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cgsolve : 0.45s CPU 0.47s WALL ( 210 calls)
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ch_psi : 0.42s CPU 0.45s WALL ( 2080 calls)
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ch_psi : 0.42s CPU 0.45s WALL ( 2080 calls)
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h_psi : 0.36s CPU 0.39s WALL ( 2080 calls)
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last : 0.05s CPU 0.05s WALL ( 2080 calls)
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h_psi : 0.36s CPU 0.39s WALL ( 2080 calls)
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add_vuspsi : 0.02s CPU 0.02s WALL ( 2080 calls)
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incdrhoscf : 0.06s CPU 0.04s WALL ( 210 calls)
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General routines
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calbec : 0.04s CPU 0.05s WALL ( 4440 calls)
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fft : 0.00s CPU 0.00s WALL ( 66 calls)
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ffts : 0.00s CPU 0.00s WALL ( 42 calls)
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fftw : 0.32s CPU 0.34s WALL ( 18514 calls)
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davcio : 0.00s CPU 0.01s WALL ( 776 calls)
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write_rec : 0.01s CPU 0.01s WALL ( 9 calls)
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PHONON : 0.89s CPU 0.92s WALL
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This run was terminated on: 14:57:39 7Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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