mirror of https://gitlab.com/QEF/q-e.git
315 lines
12 KiB
Plaintext
315 lines
12 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 0: 1:23
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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 4 processors
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R & G space division: proc/nbgrp/npool/nimage = 4
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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 63 63 21 682 682 132
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Max 64 64 22 686 686 135
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Sum 253 253 85 2733 2733 531
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Calculation of q = 1.0000000 0.0000000 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 63 63 27 682 682 181
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Max 64 64 28 686 686 182
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Sum 253 253 109 2733 2733 725
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Title:
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phonons of si at X, single mode
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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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number of electrons = 8.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 18.0000 Ry
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charge density cutoff = 72.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 10.200000 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 Si read from file:
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./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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atomic species valence mass pseudopotential
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Si 4.00 28.08000 Si( 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 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 256
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Number of k-points >= 100: set verbosity='high' to print them.
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Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20)
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Estimated max dynamical RAM per process > 0.26Mb
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Estimated total allocated dynamical RAM > 1.05Mb
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The potential is recalculated from file :
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/home/pietro/espresso-svn/tempdir/_ph0/silicon.save/charge-density.dat
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Starting wfc are 8 atomic wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.25E-10, avg # of iterations = 11.6
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total cpu time spent up to now is 1.3 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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highest occupied level (ev): 5.9568
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Writing output data file silicon.save
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phonons of si at X, single mode
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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 = ( 1.0000000 0.0000000 0.0000000 )
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2 Sym.Ops. (no q -> -q+G )
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G cutoff = 189.7462 ( 683 G-vectors) FFT grid: ( 20, 20, 20)
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number of k points= 256
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PseudoPot. # 1 for Si read from file:
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./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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Atomic displacements:
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There are 6 irreducible representations
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Representation 1 1 modes - Not done in this run
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Representation 2 1 modes - Not done in this run
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Representation 3 1 modes - To be done
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Representation 4 1 modes - Not done in this run
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Representation 5 1 modes - Not done in this run
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Representation 6 1 modes - Not done in this run
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Compute atoms: 1,
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Alpha used in Ewald sum = 0.7000
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PHONON : 1.61s CPU 1.73s WALL
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Representation # 3 mode # 3
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Self-consistent Calculation
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iter # 1 total cpu time : 2.0 secs av.it.: 5.2
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.813E-06
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iter # 2 total cpu time : 2.4 secs av.it.: 8.6
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thresh= 2.795E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.139E-06
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iter # 3 total cpu time : 2.8 secs av.it.: 8.2
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thresh= 1.463E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.103E-10
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iter # 4 total cpu time : 3.2 secs av.it.: 8.2
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thresh= 2.665E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.180E-11
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iter # 5 total cpu time : 3.6 secs av.it.: 8.0
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thresh= 3.435E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.094E-14
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iter # 6 total cpu time : 4.0 secs av.it.: 8.5
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thresh= 1.447E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.134E-16
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End of self-consistent calculation
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Convergence has been achieved
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Dynamical matrix:
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3 1 0.000000 0.000000
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3 2 0.000000 0.000000
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3 3 0.244348 0.000000
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3 4 0.000000 0.000000
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3 5 -0.202438 -0.000000
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3 6 -0.000000 -0.000000
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PHONON : 3.62s CPU 4.01s 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 : 0.05s CPU 0.05s WALL ( 1 calls)
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phq_init : 0.05s CPU 0.05s 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 0.01s WALL ( 2 calls)
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DYNAMICAL MATRIX:
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dynmat0 : 0.03s CPU 0.03s WALL ( 1 calls)
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phqscf : 2.00s CPU 2.28s WALL ( 1 calls)
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dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 2.00s CPU 2.28s WALL ( 1 calls)
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solve_linter : 1.99s CPU 2.27s WALL ( 1 calls)
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drhodv : 0.01s CPU 0.01s WALL ( 1 calls)
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dynmat0 : 0.03s CPU 0.03s WALL ( 1 calls)
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dynmat_us : 0.02s CPU 0.03s WALL ( 1 calls)
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d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
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dynmat_us : 0.02s CPU 0.03s WALL ( 1 calls)
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phqscf : 2.00s CPU 2.28s WALL ( 1 calls)
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solve_linter : 1.99s CPU 2.27s WALL ( 1 calls)
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solve_linter : 1.99s CPU 2.27s WALL ( 1 calls)
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dvqpsi_us : 0.04s CPU 0.04s WALL ( 128 calls)
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ortho : 0.02s CPU 0.01s WALL ( 768 calls)
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cgsolve : 1.61s CPU 1.85s WALL ( 768 calls)
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incdrhoscf : 0.19s CPU 0.15s WALL ( 768 calls)
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vpsifft : 0.10s CPU 0.13s WALL ( 640 calls)
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dv_of_drho : 0.00s CPU 0.00s WALL ( 6 calls)
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mix_pot : 0.00s CPU 0.00s WALL ( 6 calls)
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psymdvscf : 0.00s CPU 0.01s WALL ( 6 calls)
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dvqpsi_us : 0.04s CPU 0.04s WALL ( 128 calls)
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dvqpsi_us_on : 0.01s CPU 0.00s WALL ( 128 calls)
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cgsolve : 1.61s CPU 1.85s WALL ( 768 calls)
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ch_psi : 1.49s CPU 1.73s WALL ( 6778 calls)
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ch_psi : 1.49s CPU 1.73s WALL ( 6778 calls)
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h_psi : 1.91s CPU 2.21s WALL ( 10250 calls)
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last : 0.22s CPU 0.23s WALL ( 6778 calls)
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h_psi : 1.91s CPU 2.21s WALL ( 10250 calls)
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add_vuspsi : 0.10s CPU 0.10s WALL ( 10250 calls)
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incdrhoscf : 0.19s CPU 0.15s WALL ( 768 calls)
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General routines
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calbec : 0.28s CPU 0.27s WALL ( 18820 calls)
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fft : 0.00s CPU 0.00s WALL ( 25 calls)
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ffts : 0.01s CPU 0.00s WALL ( 134 calls)
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fftw : 1.52s CPU 1.85s WALL ( 88300 calls)
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davcio : 0.02s CPU 0.03s WALL ( 4518 calls)
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write_rec : 0.01s CPU 0.01s WALL ( 7 calls)
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PHONON : 3.62s CPU 4.02s WALL
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This run was terminated on: 0: 1:27 7Dec2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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