mirror of https://gitlab.com/QEF/q-e.git
332 lines
13 KiB
Plaintext
332 lines
13 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:59:14
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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/copper.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 PW PBX PBC ( 1 4 3 4 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 579 99 36 12910 917 205
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Max 580 100 37 12911 920 206
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Sum 1159 199 73 25821 1837 411
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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 579 99 45 12910 917 280
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Max 580 100 46 12911 920 281
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Sum 1159 199 91 25821 1837 561
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bravais-lattice index = 2
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lattice parameter (alat) = 6.9000 a.u.
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unit-cell volume = 82.1273 (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 = 11.00
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number of Kohn-Sham states= 10
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 700.0000 Ry
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Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
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celldm(1)= 6.900000 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 Cu read from file:
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/home/pietro/espresso-svn/pseudo/Cu.pbe-kjpaw.UPF
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MD5 check sum: 92cd914fcb04cfd737edc2091ad11b5d
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Pseudo is Projector augmented-wave + core cor, Zval = 11.0
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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 1199 points, 6 beta functions with:
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l(1) = 2
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l(2) = 2
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l(3) = 0
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l(4) = 0
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l(5) = 1
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l(6) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Cu 11.00 63.54600 Cu( 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 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 128 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
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Number of k-points >= 100: set verbosity='high' to print them.
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Dense grid: 25821 G-vectors FFT dimensions: ( 45, 45, 45)
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Smooth grid: 1837 G-vectors FFT dimensions: ( 18, 18, 18)
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Estimated max dynamical RAM per process > 4.81MB
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Estimated total allocated dynamical RAM > 9.63MB
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The potential is recalculated from file :
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/home/pietro/espresso-svn/tempdir/_ph0/copper.save/charge-density.dat
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Starting wfc are 9 atomic + 1 random wfc
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Checking if some PAW data can be deallocated...
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 9.09E-11, avg # of iterations = 13.0
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total cpu time spent up to now is 3.2 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 14.8840 ev
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Writing output data file copper.save
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bravais-lattice index = 2
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lattice parameter (alat) = 6.9000 a.u.
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unit-cell volume = 82.1273 (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 = 30.0000 Ry
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charge density cut-off = 700.0000 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 PW PBX PBC ( 1 4 3 4 0 0)
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celldm(1)= 6.90000 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 Cu 63.5460 tau( 1) = ( 0.00000 0.00000 0.00000 )
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Computing dynamical matrix for
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q = ( 1.0000000 0.0000000 0.0000000 )
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4 Sym.Ops. (no q -> -q+G )
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G cutoff = 844.1828 ( 12911 G-vectors) FFT grid: ( 45, 45, 45)
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G cutoff = 144.7170 ( 920 G-vectors) smooth grid: ( 18, 18, 18)
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number of k points= 128 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
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PseudoPot. # 1 for Cu read from file:
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/home/pietro/espresso-svn/pseudo/Cu.pbe-kjpaw.UPF
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MD5 check sum: 92cd914fcb04cfd737edc2091ad11b5d
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Pseudo is Projector augmented-wave + core cor, Zval = 11.0
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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 1199 points, 6 beta functions with:
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l(1) = 2
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l(2) = 2
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l(3) = 0
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l(4) = 0
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l(5) = 1
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l(6) = 1
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Q(r) pseudized with 0 coefficients
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Atomic displacements:
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There are 3 irreducible representations
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Representation 1 1 modes - Not done in this run
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Representation 2 1 modes - To be done
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Representation 3 1 modes - Not done in this run
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Compute atoms: 1,
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Alpha used in Ewald sum = 2.8000
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PHONON : 6.82s CPU 6.95s WALL
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Representation # 2 mode # 2
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Self-consistent Calculation
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iter # 1 total cpu time : 8.2 secs av.it.: 6.5
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.044E-05
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iter # 2 total cpu time : 9.7 secs av.it.: 10.1
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thresh= 4.521E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.895E-07
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iter # 3 total cpu time : 11.1 secs av.it.: 9.2
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thresh= 6.997E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.347E-08
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iter # 4 total cpu time : 12.4 secs av.it.: 7.9
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thresh= 1.829E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.808E-11
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iter # 5 total cpu time : 13.7 secs av.it.: 9.1
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thresh= 5.299E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.253E-13
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Maximum CPU time exceeded
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max_seconds = 12.00
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elapsed seconds = 12.57
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PHONON : 13.46s CPU 13.75s WALL
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INITIALIZATION:
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phq_setup : 0.10s CPU 0.10s WALL ( 1 calls)
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phq_init : 2.27s CPU 2.29s WALL ( 1 calls)
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phq_init : 2.27s CPU 2.29s WALL ( 1 calls)
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set_drhoc : 0.84s CPU 0.84s WALL ( 3 calls)
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init_vloc : 0.02s CPU 0.02s WALL ( 2 calls)
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init_us_1 : 0.95s CPU 0.95s WALL ( 2 calls)
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newd : 0.08s CPU 0.08s WALL ( 2 calls)
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dvanqq : 0.60s CPU 0.60s WALL ( 1 calls)
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drho : 0.46s CPU 0.47s WALL ( 1 calls)
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DYNAMICAL MATRIX:
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dynmat0 : 0.61s CPU 0.61s WALL ( 1 calls)
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phqscf : 6.64s CPU 6.80s WALL ( 1 calls)
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phqscf : 6.64s CPU 6.80s WALL ( 2 calls)
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solve_linter : 6.64s CPU 6.80s WALL ( 1 calls)
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dynmat0 : 0.61s CPU 0.61s WALL ( 1 calls)
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dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls)
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d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
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dynmatcc : 0.56s CPU 0.57s WALL ( 1 calls)
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dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls)
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addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 6.64s CPU 6.80s WALL ( 3 calls)
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solve_linter : 6.64s CPU 6.80s WALL ( 2 calls)
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solve_linter : 6.64s CPU 6.80s WALL ( 3 calls)
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dvqpsi_us : 0.10s CPU 0.10s WALL ( 64 calls)
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ortho : 0.04s CPU 0.04s WALL ( 320 calls)
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cgsolve : 2.38s CPU 2.48s WALL ( 320 calls)
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incdrhoscf : 0.20s CPU 0.20s WALL ( 320 calls)
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addusddens : 0.63s CPU 0.63s WALL ( 8 calls)
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vpsifft : 0.14s CPU 0.15s WALL ( 256 calls)
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dv_of_drho : 0.07s CPU 0.08s WALL ( 5 calls)
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mix_pot : 0.01s CPU 0.02s WALL ( 5 calls)
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psymdvscf : 0.09s CPU 0.09s WALL ( 5 calls)
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newdq : 0.36s CPU 0.35s WALL ( 5 calls)
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adddvscf : 0.04s CPU 0.02s WALL ( 256 calls)
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dvqpsi_us : 0.10s CPU 0.10s WALL ( 64 calls)
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dvqpsi_us_on : 0.02s CPU 0.03s WALL ( 64 calls)
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cgsolve : 2.38s CPU 2.48s WALL ( 320 calls)
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ch_psi : 2.33s CPU 2.43s WALL ( 3484 calls)
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ch_psi : 2.33s CPU 2.43s WALL ( 3484 calls)
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h_psi : 3.77s CPU 3.79s WALL ( 5402 calls)
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last : 0.15s CPU 0.22s WALL ( 3484 calls)
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h_psi : 3.77s CPU 3.79s WALL ( 5402 calls)
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add_vuspsi : 0.12s CPU 0.13s WALL ( 5402 calls)
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incdrhoscf : 0.20s CPU 0.20s WALL ( 320 calls)
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addusdbec : 0.04s CPU 0.03s WALL ( 512 calls)
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General routines
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calbec : 0.27s CPU 0.29s WALL ( 10614 calls)
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fft : 0.12s CPU 0.12s WALL ( 125 calls)
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ffts : 0.02s CPU 0.01s WALL ( 82 calls)
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fftw : 3.22s CPU 3.24s WALL ( 66034 calls)
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davcio : 0.01s CPU 0.04s WALL ( 2094 calls)
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write_rec : 0.00s CPU 0.01s WALL ( 5 calls)
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PHONON : 13.46s CPU 13.75s WALL
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This run was terminated on: 14:59:28 7Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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-------------------------------------------------------
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Primary job terminated normally, but 1 process returned
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a non-zero exit code.. Per user-direction, the job has been aborted.
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-------------------------------------------------------
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--------------------------------------------------------------------------
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mpirun detected that one or more processes exited with non-zero status, thus causing
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the job to be terminated. The first process to do so was:
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Process name: [[34014,1],0]
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Exit code: 1
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--------------------------------------------------------------------------
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