mirror of https://gitlab.com/QEF/q-e.git
474 lines
19 KiB
Plaintext
474 lines
19 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:12: 3
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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/platinum.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 118 55 18 1712 556 102
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Max 119 56 19 1715 558 104
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Sum 475 223 73 6855 2229 411
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Check: negative/imaginary core charge= -0.000004 0.000000
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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 118 55 22 1712 556 152
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Max 119 56 23 1715 558 153
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Sum 475 223 91 6855 2229 609
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Title:
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phonons of Pt at X
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bravais-lattice index = 2
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lattice parameter (alat) = 7.4200 a.u.
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unit-cell volume = 102.1296 (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 = 10.00
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number of Kohn-Sham states= 18
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 250.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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Non magnetic calculation with spin-orbit
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celldm(1)= 7.420000 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 Pt read from file:
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./Pt.rel-pz-n-rrkjus.UPF
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MD5 check sum: 4baafe8ec1942611396c7a5466f52249
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Pseudo is Ultrasoft + core correction, Zval = 10.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1277 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) = 2
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l(4) = 2
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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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Pt 10.00 195.07800 Pt( 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 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 6 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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cart. coord. in units 2pi/alat
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k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000
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k( 2) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000
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k( 3) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.5000000
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k( 4) = ( 1.2500000 -0.2500000 0.7500000), wk = 0.0000000
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k( 5) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.2500000
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k( 6) = ( 1.7500000 0.2500000 -0.2500000), wk = 0.0000000
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Dense grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27)
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Smooth grid: 2229 G-vectors FFT dimensions: ( 20, 20, 20)
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Estimated max dynamical RAM per process > 1.79Mb
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Estimated total allocated dynamical RAM > 7.17Mb
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Check: negative/imaginary core charge= -0.000004 0.000000
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The potential is recalculated from file :
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/home/pietro/espresso-svn/tempdir/_ph0/platinum.save/charge-density.dat
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Starting wfc are 12 atomic + 6 random wfc
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.00E-10, avg # of iterations = 15.2
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total cpu time spent up to now is 0.9 secs
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End of band structure calculation
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k =-0.2500 0.2500 0.2500 ( 289 PWs) bands (ev):
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9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
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16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
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39.8081 39.8081
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k = 0.7500 0.2500 0.2500 ( 283 PWs) bands (ev):
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11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
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17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
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33.8373 33.8373
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k = 0.2500-0.2500 0.7500 ( 283 PWs) bands (ev):
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11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
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17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
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33.8373 33.8373
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k = 1.2500-0.2500 0.7500 ( 283 PWs) bands (ev):
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11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
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17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
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33.8373 33.8373
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k = 0.7500 0.2500-0.2500 ( 283 PWs) bands (ev):
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11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
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17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
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33.8373 33.8373
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k = 1.7500 0.2500-0.2500 ( 289 PWs) bands (ev):
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9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
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16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
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39.8081 39.8081
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the Fermi energy is 17.9731 ev
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Writing output data file platinum.save
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phonons of Pt at X
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bravais-lattice index = 2
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lattice parameter (alat) = 7.4200 a.u.
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unit-cell volume = 102.1296 (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 = 250.0000 Ry
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convergence threshold = 1.0E-16
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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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Non magnetic calculation with spin-orbit
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celldm(1)= 7.42000 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 Pt 195.0780 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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17 Sym.Ops. (with q -> -q+G )
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G cutoff = 348.6487 ( 1715 G-vectors) FFT grid: ( 27, 27, 27)
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G cutoff = 167.3514 ( 557 G-vectors) smooth grid: ( 20, 20, 20)
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number of k points= 6 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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cart. coord. in units 2pi/alat
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k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000
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k( 2) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000
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k( 3) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.5000000
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k( 4) = ( 1.2500000 -0.2500000 0.7500000), wk = 0.0000000
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k( 5) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.2500000
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k( 6) = ( 1.7500000 0.2500000 -0.2500000), wk = 0.0000000
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PseudoPot. # 1 for Pt read from file:
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./Pt.rel-pz-n-rrkjus.UPF
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MD5 check sum: 4baafe8ec1942611396c7a5466f52249
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Pseudo is Ultrasoft + core correction, Zval = 10.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1277 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) = 2
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l(4) = 2
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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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Mode symmetry, D_4h(4/mmm) point group:
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Atomic displacements:
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There are 2 irreducible representations
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Representation 1 1 modes -A_2u X_4' M_4' To be done
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Representation 2 2 modes -E_u X_5' M_5' To be done
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Alpha used in Ewald sum = 2.6000
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PHONON : 1.96s CPU 2.34s 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 : 2.5 secs av.it.: 8.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.837E-04
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iter # 2 total cpu time : 2.7 secs av.it.: 10.7
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thresh= 2.199E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.208E-04
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iter # 3 total cpu time : 2.9 secs av.it.: 9.3
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thresh= 2.282E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.227E-08
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iter # 4 total cpu time : 3.1 secs av.it.: 10.7
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thresh= 1.492E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.950E-10
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iter # 5 total cpu time : 3.4 secs av.it.: 9.7
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thresh= 1.396E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.734E-12
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iter # 6 total cpu time : 3.6 secs av.it.: 10.3
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thresh= 2.176E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.745E-15
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iter # 7 total cpu time : 3.8 secs av.it.: 10.7
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thresh= 8.213E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.979E-16
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iter # 8 total cpu time : 4.0 secs av.it.: 10.0
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thresh= 1.726E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.378E-18
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 modes # 2 3
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Self-consistent Calculation
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iter # 1 total cpu time : 4.4 secs av.it.: 7.5
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.681E-06
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iter # 2 total cpu time : 4.7 secs av.it.: 11.5
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thresh= 2.771E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.049E-06
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iter # 3 total cpu time : 5.1 secs av.it.: 11.2
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thresh= 1.024E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.459E-09
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iter # 4 total cpu time : 5.5 secs av.it.: 11.2
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thresh= 4.959E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.590E-12
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iter # 5 total cpu time : 5.8 secs av.it.: 11.0
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thresh= 2.142E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.683E-14
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iter # 6 total cpu time : 6.2 secs av.it.: 11.0
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thresh= 2.164E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.103E-16
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iter # 7 total cpu time : 6.5 secs av.it.: 10.7
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thresh= 2.665E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.031E-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 = 3
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List of q in the star:
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1 1.000000000 0.000000000 0.000000000
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2 0.000000000 0.000000000 1.000000000
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3 0.000000000 1.000000000 0.000000000
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Diagonalizing the dynamical matrix
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q = ( 1.000000000 0.000000000 0.000000000 )
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**************************************************************************
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freq ( 1) = 3.691550 [THz] = 123.136841 [cm-1]
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freq ( 2) = 3.691550 [THz] = 123.136841 [cm-1]
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freq ( 3) = 5.815216 [THz] = 193.974741 [cm-1]
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**************************************************************************
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Mode symmetry, D_4h(4/mmm) point group:
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freq ( 1 - 2) = 123.1 [cm-1] --> E_u X_5' M_5'
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freq ( 3 - 3) = 194.0 [cm-1] --> A_2u X_4' M_4'
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init_run : 0.25s CPU 0.29s WALL ( 1 calls)
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electrons : 0.50s CPU 0.66s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
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potinit : 0.00s CPU 0.01s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.50s CPU 0.65s WALL ( 1 calls)
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v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls)
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newd : 0.05s CPU 0.06s WALL ( 2 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 69 calls)
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cegterg : 0.45s CPU 0.59s WALL ( 6 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 1.16s CPU 1.47s WALL ( 1007 calls)
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s_psi : 0.27s CPU 0.34s WALL ( 1977 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 91 calls)
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cdiaghg : 0.16s CPU 0.18s WALL ( 97 calls)
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Called by h_psi:
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h_psi:pot : 1.15s CPU 1.46s WALL ( 1007 calls)
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h_psi:calbec : 0.15s CPU 0.17s WALL ( 1007 calls)
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vloc_psi : 0.87s CPU 1.13s WALL ( 1007 calls)
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add_vuspsi : 0.13s CPU 0.15s WALL ( 1007 calls)
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General routines
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calbec : 0.32s CPU 0.37s WALL ( 2130 calls)
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fft : 0.10s CPU 0.19s WALL ( 221 calls)
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ffts : 0.00s CPU 0.00s WALL ( 73 calls)
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fftw : 0.83s CPU 1.05s WALL ( 41356 calls)
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interpolate : 0.00s CPU 0.01s WALL ( 55 calls)
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davcio : 0.01s CPU 0.02s WALL ( 455 calls)
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Parallel routines
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fft_scatter : 0.48s CPU 0.67s WALL ( 41650 calls)
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PHONON : 5.56s CPU 6.52s WALL
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INITIALIZATION:
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phq_setup : 0.00s CPU 0.01s WALL ( 1 calls)
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phq_init : 0.65s CPU 0.72s WALL ( 1 calls)
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phq_init : 0.65s CPU 0.72s WALL ( 1 calls)
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set_drhoc : 0.16s CPU 0.16s WALL ( 3 calls)
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init_vloc : 0.01s CPU 0.01s WALL ( 2 calls)
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init_us_1 : 0.45s CPU 0.58s WALL ( 2 calls)
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newd : 0.05s CPU 0.06s WALL ( 2 calls)
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dvanqq : 0.14s CPU 0.15s WALL ( 1 calls)
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drho : 0.26s CPU 0.31s WALL ( 1 calls)
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DYNAMICAL MATRIX:
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dynmat0 : 0.14s CPU 0.15s WALL ( 1 calls)
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phqscf : 3.59s CPU 4.17s WALL ( 1 calls)
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dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls)
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phqscf : 3.59s CPU 4.17s WALL ( 1 calls)
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solve_linter : 3.58s CPU 4.15s WALL ( 2 calls)
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drhodv : 0.02s CPU 0.02s WALL ( 2 calls)
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dynmat0 : 0.14s CPU 0.15s 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 : 0.10s CPU 0.10s WALL ( 1 calls)
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dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls)
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addusdynmat : 0.01s CPU 0.01s WALL ( 1 calls)
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phqscf : 3.59s CPU 4.17s WALL ( 1 calls)
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solve_linter : 3.58s CPU 4.15s WALL ( 2 calls)
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solve_linter : 3.58s CPU 4.15s WALL ( 2 calls)
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dvqpsi_us : 0.07s CPU 0.09s WALL ( 9 calls)
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ortho : 0.04s CPU 0.07s WALL ( 66 calls)
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cgsolve : 1.58s CPU 1.91s WALL ( 66 calls)
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incdrhoscf : 0.11s CPU 0.10s WALL ( 66 calls)
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addusddens : 0.58s CPU 0.63s WALL ( 17 calls)
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vpsifft : 0.07s CPU 0.08s WALL ( 57 calls)
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dv_of_drho : 0.00s CPU 0.03s WALL ( 22 calls)
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mix_pot : 0.02s CPU 0.01s WALL ( 15 calls)
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psymdvscf : 0.39s CPU 0.42s WALL ( 15 calls)
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newdq : 0.68s CPU 0.76s WALL ( 15 calls)
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adddvscf : 0.03s CPU 0.03s WALL ( 57 calls)
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|
drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
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dvqpsi_us : 0.07s CPU 0.09s WALL ( 9 calls)
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|
dvqpsi_us_on : 0.06s CPU 0.07s WALL ( 9 calls)
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|
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|
cgsolve : 1.58s CPU 1.91s WALL ( 66 calls)
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|
ch_psi : 1.50s CPU 1.82s WALL ( 904 calls)
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|
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|
ch_psi : 1.50s CPU 1.82s WALL ( 904 calls)
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|
h_psi : 1.16s CPU 1.47s WALL ( 1007 calls)
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|
last : 0.36s CPU 0.47s WALL ( 904 calls)
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h_psi : 1.16s CPU 1.47s WALL ( 1007 calls)
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|
add_vuspsi : 0.13s CPU 0.15s WALL ( 1007 calls)
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|
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|
incdrhoscf : 0.11s CPU 0.10s WALL ( 66 calls)
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|
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drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
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|
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|
General routines
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|
calbec : 0.32s CPU 0.37s WALL ( 2130 calls)
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|
fft : 0.10s CPU 0.19s WALL ( 221 calls)
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|
ffts : 0.00s CPU 0.00s WALL ( 73 calls)
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|
fftw : 0.83s CPU 1.05s WALL ( 41356 calls)
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|
davcio : 0.01s CPU 0.02s WALL ( 455 calls)
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|
write_rec : 0.01s CPU 0.03s WALL ( 17 calls)
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|
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|
PHONON : 5.56s CPU 6.52s WALL
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|
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This run was terminated on: 13:12:10 7Dec2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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