mirror of https://gitlab.com/QEF/q-e.git
346 lines
14 KiB
Plaintext
346 lines
14 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:28:17
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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/carbon.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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file C.pz-rrkjus.UPF: wavefunction(s) 2S 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 118 40 15 1683 362 82
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Max 119 41 16 1684 366 83
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Sum 475 163 61 6735 1459 331
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Calculation of q = 0.0000000 0.0000000 0.0000000
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phonons of C at Gamma
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bravais-lattice index = 2
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lattice parameter (alat) = 6.7400 a.u.
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unit-cell volume = 76.5455 (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 = 27.0000 Ry
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charge density cut-off = 300.0000 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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Noncollinear calculation without spin-orbit
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celldm(1)= 6.74000 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 C 12.0107 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 C 12.0107 tau( 2) = ( 0.25000 0.25000 0.25000 )
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Computing dynamical matrix for
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q = ( 0.0000000 0.0000000 0.0000000 )
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24 Sym.Ops. (no q -> -q+G )
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G cutoff = 345.2084 ( 1684 G-vectors) FFT grid: ( 27, 27, 27)
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G cutoff = 124.2750 ( 366 G-vectors) smooth grid: ( 15, 15, 15)
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number of k points= 20
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cart. coord. in units 2pi/alat
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k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0156250
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k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0468750
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k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0468750
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k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0468750
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k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0468750
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k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0937500
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k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0937500
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k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0468750
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k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0156250
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k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0468750
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k( 11) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0156250
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k( 12) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0468750
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k( 13) = ( -0.3750000 0.3750000 -0.6250000), wk = 0.0468750
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k( 14) = ( -0.1250000 0.1250000 -0.3750000), wk = 0.0468750
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k( 15) = ( 0.1250000 -0.6250000 -0.1250000), wk = 0.0468750
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k( 16) = ( -0.6250000 0.1250000 -0.8750000), wk = 0.0937500
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k( 17) = ( -0.3750000 -0.1250000 -0.6250000), wk = 0.0937500
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k( 18) = ( 0.1250000 0.8750000 -0.1250000), wk = 0.0468750
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k( 19) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0156250
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k( 20) = ( -0.3750000 0.3750000 -1.1250000), wk = 0.0468750
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PseudoPot. # 1 for C read from file:
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./C.pz-rrkjus.UPF
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MD5 check sum: a648be5dbf3fafdfb4e35f5396849845
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Pseudo is Ultrasoft, 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 1425 points, 4 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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Q(r) pseudized with 0 coefficients
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Mode symmetry, T_d (-43m) point group:
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Electric field:
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Dielectric constant
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Born effective charges as d Force / d E
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Atomic displacements:
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There are 2 irreducible representations
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Representation 1 3 modes -T_2 G_15 P_4 To be done
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Representation 2 3 modes -T_2 G_15 P_4 To be done
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Alpha used in Ewald sum = 2.8000
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PHONON : 0.57s CPU 0.68s WALL
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Electric Fields Calculation
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iter # 1 total cpu time : 2.9 secs av.it.: 6.1
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.236E-09
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iter # 2 total cpu time : 4.1 secs av.it.: 12.4
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thresh= 3.516E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.573E-11
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iter # 3 total cpu time : 5.3 secs av.it.: 12.5
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thresh= 3.966E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.271E-13
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iter # 4 total cpu time : 6.5 secs av.it.: 12.6
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thresh= 8.527E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.145E-15
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End of electric fields calculation
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Dielectric constant in cartesian axis
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( 5.755937720 -0.000000000 -0.000000000 )
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( -0.000000000 5.755937720 0.000000000 )
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( -0.000000000 -0.000000000 5.755937720 )
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Effective charges (d Force / dE) in cartesian axis
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atom 1 C
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Ex ( 0.04196 -0.00000 -0.00000 )
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Ey ( -0.00000 0.04196 -0.00000 )
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Ez ( -0.00000 -0.00000 0.04196 )
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atom 2 C
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Ex ( 0.04194 -0.00000 -0.00000 )
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Ey ( 0.00000 0.04194 -0.00000 )
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Ez ( -0.00000 -0.00000 0.04194 )
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Representation # 1 modes # 1 2 3
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Self-consistent Calculation
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iter # 1 total cpu time : 8.1 secs av.it.: 7.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.925E-08
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iter # 2 total cpu time : 9.4 secs av.it.: 12.8
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thresh= 1.388E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.163E-11
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iter # 3 total cpu time : 10.6 secs av.it.: 12.6
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thresh= 7.185E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.762E-12
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iter # 4 total cpu time : 11.8 secs av.it.: 11.9
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thresh= 1.327E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.926E-14
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iter # 5 total cpu time : 13.0 secs av.it.: 11.7
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thresh= 1.981E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.248E-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 # 4 5 6
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Self-consistent Calculation
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iter # 1 total cpu time : 14.0 secs av.it.: 6.9
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.925E-08
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iter # 2 total cpu time : 15.2 secs av.it.: 12.8
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thresh= 1.387E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.088E-11
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iter # 3 total cpu time : 16.4 secs av.it.: 12.4
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thresh= 7.133E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.703E-12
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iter # 4 total cpu time : 17.7 secs av.it.: 11.8
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thresh= 1.305E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.928E-14
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iter # 5 total cpu time : 19.3 secs av.it.: 11.8
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thresh= 1.982E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.240E-17
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End of self-consistent calculation
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Convergence has been achieved
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Number of q in the star = 1
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List of q in the star:
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1 0.000000000 0.000000000 0.000000000
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Dielectric constant in cartesian axis
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( 5.755937720 -0.000000000 -0.000000000 )
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( -0.000000000 5.755937720 0.000000000 )
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( -0.000000000 -0.000000000 5.755937720 )
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Effective charges (d Force / dE) in cartesian axis
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atom 1 C
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Ex ( 0.04196 -0.00000 -0.00000 )
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Ey ( -0.00000 0.04196 -0.00000 )
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Ez ( -0.00000 -0.00000 0.04196 )
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atom 2 C
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Ex ( 0.04194 -0.00000 -0.00000 )
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Ey ( 0.00000 0.04194 -0.00000 )
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Ez ( -0.00000 -0.00000 0.04194 )
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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) = 0.574223 [THz] = 19.154017 [cm-1]
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freq ( 2) = 0.574223 [THz] = 19.154017 [cm-1]
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freq ( 3) = 0.574223 [THz] = 19.154017 [cm-1]
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freq ( 4) = 38.442176 [THz] = 1282.292969 [cm-1]
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freq ( 5) = 38.442176 [THz] = 1282.292969 [cm-1]
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freq ( 6) = 38.442176 [THz] = 1282.292969 [cm-1]
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**************************************************************************
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Mode symmetry, T_d (-43m) [T_d (-43m) ] magnetic point group:
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freq ( 1 - 3) = 19.2 [cm-1] --> T_2 G_15 P_4 I+R
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freq ( 4 - 6) = 1282.3 [cm-1] --> T_2 G_15 P_4 I+R
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PHONON : 16.51s CPU 19.57s WALL
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INITIALIZATION:
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phq_setup : 0.02s CPU 0.03s WALL ( 1 calls)
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phq_init : 0.26s CPU 0.30s WALL ( 1 calls)
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phq_init : 0.26s CPU 0.30s WALL ( 1 calls)
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init_vloc : 0.01s CPU 0.01s WALL ( 1 calls)
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init_us_1 : 0.10s CPU 0.13s WALL ( 1 calls)
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newd : 0.00s CPU 0.00s WALL ( 1 calls)
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dvanqq : 0.04s CPU 0.05s WALL ( 1 calls)
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drho : 0.12s CPU 0.14s WALL ( 1 calls)
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cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls)
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DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
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solve_e : 5.00s CPU 5.78s WALL ( 1 calls)
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dielec : 0.00s CPU 0.00s WALL ( 1 calls)
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zstar_eu : 0.62s CPU 0.70s WALL ( 1 calls)
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DYNAMICAL MATRIX:
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dynmat0 : 0.03s CPU 0.04s WALL ( 1 calls)
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phqscf : 10.30s CPU 12.37s WALL ( 1 calls)
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dynmatrix : 0.01s CPU 0.02s WALL ( 1 calls)
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phqscf : 10.30s CPU 12.37s WALL ( 1 calls)
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solve_linter : 10.25s CPU 12.17s WALL ( 2 calls)
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drhodv : 0.05s CPU 0.19s WALL ( 2 calls)
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dynmat0 : 0.03s CPU 0.04s WALL ( 1 calls)
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dynmat_us : 0.03s CPU 0.04s WALL ( 1 calls)
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d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
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dynmat_us : 0.03s CPU 0.04s WALL ( 1 calls)
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addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 10.30s CPU 12.37s WALL ( 1 calls)
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solve_linter : 10.25s CPU 12.17s WALL ( 2 calls)
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solve_linter : 10.25s CPU 12.17s WALL ( 2 calls)
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dvqpsi_us : 0.20s CPU 0.26s WALL ( 240 calls)
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ortho : 0.15s CPU 0.16s WALL ( 900 calls)
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cgsolve : 9.88s CPU 11.56s WALL ( 900 calls)
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incdrhoscf : 0.50s CPU 0.69s WALL ( 900 calls)
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addusddens : 0.14s CPU 0.15s WALL ( 12 calls)
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vpsifft : 0.24s CPU 0.31s WALL ( 480 calls)
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dv_of_drho : 0.08s CPU 0.14s WALL ( 45 calls)
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mix_pot : 0.06s CPU 0.11s WALL ( 14 calls)
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psymdvscf : 0.57s CPU 0.66s WALL ( 10 calls)
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newdq : 0.17s CPU 0.28s WALL ( 14 calls)
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adddvscf : 0.02s CPU 0.05s WALL ( 660 calls)
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drhodvus : 0.02s CPU 0.03s WALL ( 2 calls)
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dvqpsi_us : 0.20s CPU 0.26s WALL ( 240 calls)
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dvqpsi_us_on : 0.09s CPU 0.12s WALL ( 240 calls)
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cgsolve : 9.88s CPU 11.56s WALL ( 900 calls)
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ch_psi : 9.46s CPU 11.09s WALL ( 12406 calls)
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ch_psi : 9.46s CPU 11.09s WALL ( 12406 calls)
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h_psi : 7.16s CPU 8.32s WALL ( 12406 calls)
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last : 1.71s CPU 2.08s WALL ( 12406 calls)
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h_psi : 7.16s CPU 8.32s WALL ( 12406 calls)
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add_vuspsi : 0.61s CPU 0.61s WALL ( 12406 calls)
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incdrhoscf : 0.50s CPU 0.69s WALL ( 900 calls)
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drhodvus : 0.02s CPU 0.03s WALL ( 2 calls)
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General routines
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calbec : 1.44s CPU 1.90s WALL ( 30412 calls)
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fft : 0.18s CPU 0.38s WALL ( 898 calls)
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ffts : 0.02s CPU 0.02s WALL ( 634 calls)
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fftw : 4.70s CPU 5.67s WALL ( 410064 calls)
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davcio : 0.07s CPU 0.10s WALL ( 4442 calls)
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write_rec : 0.02s CPU 0.04s WALL ( 16 calls)
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PHONON : 16.51s CPU 19.57s WALL
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This run was terminated on: 16:28:37 7Dec2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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