mirror of https://gitlab.com/QEF/q-e.git
382 lines
17 KiB
Plaintext
382 lines
17 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:15:42
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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/nickel.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 PBE PBE ( 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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file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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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 112 40 15 1604 351 82
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Max 113 41 16 1607 354 83
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Sum 451 163 61 6423 1411 331
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Check: negative/imaginary core charge= -0.000020 0.000000
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Calculation of q = 0.0000000 0.0000000 0.0000000
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Fixed quantization axis for GGA: -0.000000 1.000000 -0.000000
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phonons of Ni at Gamma
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bravais-lattice index = 2
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lattice parameter (alat) = 6.6500 a.u.
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unit-cell volume = 73.5199 (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 = 27.0000 Ry
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charge density cut-off = 300.0000 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 PW PBE PBE ( 1 4 3 4 0 0)
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Noncollinear calculation without spin-orbit
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celldm(1)= 6.65000 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 Ni 58.6934 tau( 1) = ( 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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16 Sym.Ops. (no q -> -q+G )
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G cutoff = 336.0507 ( 1607 G-vectors) FFT grid: ( 27, 27, 27)
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G cutoff = 120.9783 ( 354 G-vectors) smooth grid: ( 15, 15, 15)
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number of k points= 63 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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cart. coord. in units 2pi/alat
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k( 1) = ( -0.0833333 0.0833333 0.0833333), wk = 0.0092593
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k( 2) = ( -0.2500000 0.2500000 -0.0833333), wk = 0.0185185
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k( 3) = ( -0.4166667 0.4166667 -0.2500000), wk = 0.0185185
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k( 4) = ( 0.4166667 -0.4166667 0.5833333), wk = 0.0185185
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k( 5) = ( 0.2500000 -0.2500000 0.4166667), wk = 0.0185185
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k( 6) = ( 0.0833333 -0.0833333 0.2500000), wk = 0.0185185
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k( 7) = ( -0.0833333 0.4166667 0.0833333), wk = 0.0092593
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k( 8) = ( -0.2500000 0.5833333 -0.0833333), wk = 0.0185185
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k( 9) = ( 0.5833333 -0.2500000 0.7500000), wk = 0.0185185
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k( 10) = ( 0.4166667 -0.0833333 0.5833333), wk = 0.0185185
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k( 11) = ( 0.2500000 0.0833333 0.4166667), wk = 0.0185185
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k( 12) = ( -0.0833333 0.7500000 0.0833333), wk = 0.0092593
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k( 13) = ( 0.7500000 -0.0833333 0.9166667), wk = 0.0185185
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k( 14) = ( 0.5833333 0.0833333 0.7500000), wk = 0.0185185
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k( 15) = ( 0.4166667 0.2500000 0.5833333), wk = 0.0185185
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k( 16) = ( -0.0833333 -0.9166667 0.0833333), wk = 0.0092593
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k( 17) = ( -0.2500000 -0.7500000 -0.0833333), wk = 0.0185185
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k( 18) = ( -0.0833333 -0.5833333 0.0833333), wk = 0.0092593
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k( 19) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0092593
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k( 20) = ( -0.4166667 0.4166667 0.0833333), wk = 0.0185185
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k( 21) = ( 0.4166667 -0.4166667 0.9166667), wk = 0.0185185
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k( 22) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0185185
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k( 23) = ( -0.2500000 0.5833333 0.2500000), wk = 0.0092593
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k( 24) = ( 0.5833333 -0.2500000 1.0833333), wk = 0.0185185
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k( 25) = ( 0.4166667 -0.0833333 0.9166667), wk = 0.0185185
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k( 26) = ( -0.2500000 -1.0833333 0.2500000), wk = 0.0092593
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k( 27) = ( -0.4166667 0.4166667 0.4166667), wk = 0.0092593
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k( 28) = ( 0.4166667 -0.4166667 1.2500000), wk = 0.0185185
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k( 29) = ( 0.2500000 -0.0833333 -0.2500000), wk = 0.0092593
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k( 30) = ( 0.4166667 -0.2500000 -0.4166667), wk = 0.0092593
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k( 31) = ( -0.4166667 0.5833333 0.4166667), wk = 0.0092593
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k( 32) = ( -0.2500000 0.4166667 0.2500000), wk = 0.0092593
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k( 33) = ( -0.0833333 0.2500000 0.0833333), wk = 0.0092593
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k( 34) = ( 0.4166667 0.0833333 -0.0833333), wk = 0.0185185
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k( 35) = ( 0.5833333 -0.0833333 -0.2500000), wk = 0.0185185
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k( 36) = ( -0.0833333 -0.2500000 0.5833333), wk = 0.0185185
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k( 37) = ( -0.2500000 0.7500000 0.5833333), wk = 0.0185185
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k( 38) = ( 0.7500000 0.5833333 -0.2500000), wk = 0.0185185
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k( 39) = ( -0.0833333 0.5833333 0.4166667), wk = 0.0185185
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k( 40) = ( 0.5833333 0.4166667 -0.0833333), wk = 0.0185185
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k( 41) = ( 0.0833333 0.4166667 0.2500000), wk = 0.0185185
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k( 42) = ( 0.4166667 0.2500000 0.0833333), wk = 0.0185185
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k( 43) = ( 0.7500000 0.0833333 -0.0833333), wk = 0.0185185
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k( 44) = ( -0.0833333 0.9166667 0.7500000), wk = 0.0185185
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k( 45) = ( 0.9166667 0.7500000 -0.0833333), wk = 0.0185185
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k( 46) = ( 0.0833333 0.7500000 0.5833333), wk = 0.0185185
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k( 47) = ( 0.7500000 0.5833333 0.0833333), wk = 0.0185185
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k( 48) = ( 0.2500000 0.5833333 0.4166667), wk = 0.0185185
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k( 49) = ( 0.5833333 0.4166667 0.2500000), wk = 0.0185185
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k( 50) = ( -0.9166667 0.0833333 -0.0833333), wk = 0.0185185
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k( 51) = ( -0.7500000 -0.0833333 -0.2500000), wk = 0.0185185
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k( 52) = ( -0.0833333 -0.2500000 -0.7500000), wk = 0.0185185
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k( 53) = ( -0.5833333 0.0833333 -0.0833333), wk = 0.0185185
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k( 54) = ( 0.4166667 0.0833333 -0.4166667), wk = 0.0092593
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k( 55) = ( -0.4166667 0.9166667 0.4166667), wk = 0.0092593
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k( 56) = ( -0.2500000 0.7500000 0.2500000), wk = 0.0092593
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k( 57) = ( 0.5833333 0.2500000 -0.2500000), wk = 0.0185185
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k( 58) = ( -0.2500000 1.0833333 0.5833333), wk = 0.0185185
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k( 59) = ( 1.0833333 0.5833333 -0.2500000), wk = 0.0185185
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k( 60) = ( -0.0833333 0.9166667 0.4166667), wk = 0.0185185
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k( 61) = ( 0.9166667 0.4166667 -0.0833333), wk = 0.0185185
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k( 62) = ( -1.0833333 0.2500000 -0.2500000), wk = 0.0185185
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k( 63) = ( -0.4166667 1.2500000 0.4166667), wk = 0.0092593
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PseudoPot. # 1 for Ni read from file:
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./Ni.pbe-nd-rrkjus.UPF
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MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2
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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 1203 points, 6 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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l(5) = 2
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l(6) = 2
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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 = 2.8000
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PHONON : 2.18s CPU 2.84s WALL
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Representation # 1 mode # 1
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Self-consistent Calculation
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Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
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iter # 1 total cpu time : 4.1 secs av.it.: 3.7
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.663E-06
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Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
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iter # 2 total cpu time : 5.3 secs av.it.: 7.4
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thresh= 1.632E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.194E-08
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Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
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iter # 3 total cpu time : 6.5 secs av.it.: 6.7
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thresh= 1.093E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.099E-09
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Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
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iter # 4 total cpu time : 7.7 secs av.it.: 6.6
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thresh= 3.316E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.583E-12
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Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
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iter # 5 total cpu time : 9.0 secs av.it.: 7.2
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thresh= 1.258E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.828E-14
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Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
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iter # 6 total cpu time : 10.2 secs av.it.: 7.4
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thresh= 1.352E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.282E-15
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Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
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iter # 7 total cpu time : 11.6 secs av.it.: 7.6
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thresh= 3.581E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.249E-17
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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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Pert. # 1: Fermi energy shift (Ry) = 8.0779E-28 2.1176E-22
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Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
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iter # 1 total cpu time : 14.2 secs av.it.: 3.8
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.657E-07
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Pert. # 1: Fermi energy shift (Ry) = 8.0779E-28 -1.6544E-24
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Pert. # 2: Fermi energy shift (Ry) = -8.0779E-28 0.0000E+00
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iter # 2 total cpu time : 17.2 secs av.it.: 8.1
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thresh= 8.159E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.985E-09
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Pert. # 1: Fermi energy shift (Ry) = 8.0779E-28 -4.1359E-25
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Pert. # 2: Fermi energy shift (Ry) = 8.0779E-28 -1.6544E-24
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iter # 3 total cpu time : 20.0 secs av.it.: 7.4
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thresh= 5.464E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.749E-10
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Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 2.0680E-24
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Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
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iter # 4 total cpu time : 22.8 secs av.it.: 7.3
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thresh= 1.658E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.957E-13
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Pert. # 1: Fermi energy shift (Ry) = 8.0779E-28 2.0680E-24
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Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 1.6544E-24
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iter # 5 total cpu time : 25.7 secs av.it.: 7.9
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thresh= 6.290E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.573E-15
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Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 4.1359E-25
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Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
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iter # 6 total cpu time : 28.7 secs av.it.: 8.1
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thresh= 6.762E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.204E-16
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Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 4.1359E-25
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Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
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iter # 7 total cpu time : 31.9 secs av.it.: 8.2
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thresh= 1.790E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.103E-18
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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) = -0.452097 [THz] = -15.080348 [cm-1]
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freq ( 2) = -0.452058 [THz] = -15.079046 [cm-1]
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freq ( 3) = -0.452058 [THz] = -15.079046 [cm-1]
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**************************************************************************
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Mode symmetry, D_4h(4/mmm) [C_4h (4/m) ] magnetic point group:
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freq ( 1 - 1) = -15.1 [cm-1] --> A_2u X_4' M_4' I
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freq ( 2 - 3) = -15.1 [cm-1] --> E_u X_5' M_5' I
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PHONON : 23.96s CPU 32.09s WALL
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INITIALIZATION:
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phq_setup : 0.09s CPU 0.11s WALL ( 1 calls)
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phq_init : 1.62s CPU 2.09s WALL ( 1 calls)
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phq_init : 1.62s CPU 2.09s WALL ( 1 calls)
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set_drhoc : 0.14s CPU 0.14s WALL ( 3 calls)
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init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
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init_us_1 : 0.18s CPU 0.25s WALL ( 1 calls)
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newd : 0.01s CPU 0.01s WALL ( 1 calls)
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dvanqq : 0.10s CPU 0.11s WALL ( 1 calls)
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drho : 1.04s CPU 1.36s WALL ( 1 calls)
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DYNAMICAL MATRIX:
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dynmat0 : 0.34s CPU 0.43s WALL ( 1 calls)
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phqscf : 21.78s CPU 29.24s WALL ( 1 calls)
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dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls)
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phqscf : 21.78s CPU 29.24s WALL ( 1 calls)
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solve_linter : 21.57s CPU 28.99s WALL ( 2 calls)
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drhodv : 0.20s CPU 0.24s WALL ( 2 calls)
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dynmat0 : 0.34s CPU 0.43s WALL ( 1 calls)
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dynmat_us : 0.23s CPU 0.29s WALL ( 1 calls)
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d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
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dynmatcc : 0.12s CPU 0.12s WALL ( 1 calls)
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dynmat_us : 0.23s CPU 0.29s WALL ( 1 calls)
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addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 21.78s CPU 29.24s WALL ( 1 calls)
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solve_linter : 21.57s CPU 28.99s WALL ( 2 calls)
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solve_linter : 21.57s CPU 28.99s WALL ( 2 calls)
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dvqpsi_us : 0.80s CPU 0.91s WALL ( 189 calls)
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ortho : 0.75s CPU 1.04s WALL ( 1323 calls)
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cgsolve : 14.69s CPU 19.96s WALL ( 1323 calls)
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incdrhoscf : 1.27s CPU 1.87s WALL ( 1323 calls)
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addusddens : 0.29s CPU 0.34s WALL ( 16 calls)
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vpsifft : 0.97s CPU 1.27s WALL ( 1134 calls)
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dv_of_drho : 0.27s CPU 0.34s WALL ( 21 calls)
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mix_pot : 0.04s CPU 0.08s WALL ( 14 calls)
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ef_shift : 0.01s CPU 0.02s WALL ( 16 calls)
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localdos : 0.14s CPU 0.23s WALL ( 2 calls)
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psymdvscf : 0.39s CPU 0.42s WALL ( 14 calls)
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newdq : 0.26s CPU 0.36s WALL ( 14 calls)
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adddvscf : 0.21s CPU 0.36s WALL ( 1134 calls)
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drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
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dvqpsi_us : 0.80s CPU 0.91s WALL ( 189 calls)
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dvqpsi_us_on : 0.59s CPU 0.63s WALL ( 189 calls)
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cgsolve : 14.69s CPU 19.96s WALL ( 1323 calls)
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ch_psi : 14.10s CPU 18.92s WALL ( 11518 calls)
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ch_psi : 14.10s CPU 18.92s WALL ( 11518 calls)
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h_psi : 10.07s CPU 13.52s WALL ( 11518 calls)
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last : 2.99s CPU 4.28s WALL ( 11518 calls)
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h_psi : 10.07s CPU 13.52s WALL ( 11518 calls)
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add_vuspsi : 0.85s CPU 1.05s WALL ( 11518 calls)
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incdrhoscf : 1.27s CPU 1.87s WALL ( 1323 calls)
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drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
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General routines
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calbec : 2.26s CPU 3.20s WALL ( 27383 calls)
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fft : 0.32s CPU 0.62s WALL ( 1159 calls)
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ffts : 0.05s CPU 0.11s WALL ( 3126 calls)
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fftw : 7.66s CPU 10.95s WALL ( 557120 calls)
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davcio : 0.17s CPU 0.14s WALL ( 5800 calls)
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write_rec : 0.03s CPU 0.03s WALL ( 16 calls)
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PHONON : 23.96s CPU 32.10s WALL
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This run was terminated on: 13:16:14 7Dec2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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