mirror of https://gitlab.com/QEF/q-e.git
506 lines
21 KiB
Plaintext
506 lines
21 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 10:59:59
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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/ch4.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 H.pz-vbc.UPF: wavefunction(s) 1S renormalized
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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 446 446 109 14262 14262 1779
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Max 448 448 110 14264 14264 1784
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Sum 1789 1789 437 57051 57051 7123
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negative rho (up, down): 7.905E-03 0.000E+00
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Calculation of q = 0.0000000 0.0000000 0.0000000
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vibrations of ch4
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bravais-lattice index = 1
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lattice parameter (alat) = 15.0000 a.u.
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unit-cell volume = 3375.0000 (a.u.)^3
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number of atoms/cell = 5
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number of atomic types = 2
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kinetic-energy cut-off = 25.0000 Ry
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charge density cut-off = 100.0000 Ry
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convergence threshold = 4.0E-17
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 15.00000 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) = ( 1.0000 0.0000 0.0000 )
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a(2) = ( 0.0000 1.0000 0.0000 )
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a(3) = ( 0.0000 0.0000 1.0000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.0000 0.0000 0.0000 )
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b(2) = ( 0.0000 1.0000 0.0000 )
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b(3) = ( 0.0000 0.0000 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 H 1.0000 tau( 1) = ( 0.08073 0.08073 0.08073 )
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2 H 1.0000 tau( 2) = ( -0.08073 -0.08073 0.08073 )
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3 H 1.0000 tau( 3) = ( 0.08073 -0.08073 -0.08073 )
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4 H 1.0000 tau( 4) = ( -0.08073 0.08073 -0.08073 )
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5 C 12.0000 tau( 5) = ( 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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25 Sym.Ops. (with q -> -q+G )
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G cutoff = 569.9317 ( 14263 G-vectors) FFT grid: ( 48, 48, 48)
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number of k points= 1
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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PseudoPot. # 1 for H read from file:
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./H.pz-vbc.UPF
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MD5 check sum: 90becb985b714f09656c73597998d266
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Pseudo is Norm-conserving, Zval = 1.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 131 points, 0 beta functions with:
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PseudoPot. # 2 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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k=gamma and q=gamma tricks are used
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Electric field:
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Dielectric constant and polarizability
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Born effective charges in two ways
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Atomic displacements:
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There are 15 irreducible representations
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Representation 1 1 modes -A To be done
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Representation 2 1 modes -A To be done
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Representation 3 1 modes -A To be done
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Representation 4 1 modes - Calculated using symmetry
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Representation 5 1 modes - Calculated using symmetry
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Representation 6 1 modes - Calculated using symmetry
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Representation 7 1 modes - Calculated using symmetry
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Representation 8 1 modes - Calculated using symmetry
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Representation 9 1 modes - Calculated using symmetry
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Representation 10 1 modes - Calculated using symmetry
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Representation 11 1 modes - Calculated using symmetry
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Representation 12 1 modes - Calculated using symmetry
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Representation 13 1 modes - Calculated using asr
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Representation 14 1 modes - Calculated using asr
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Representation 15 1 modes - Calculated using asr
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Alpha used in Ewald sum = 1.0000
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PHONON : 1.66s CPU 1.80s WALL
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Electric Fields Calculation
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iter # 1 total cpu time : 2.4 secs av.it.: 6.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.130E-08
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iter # 2 total cpu time : 2.8 secs av.it.: 11.3
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thresh= 2.265E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.040E-09
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iter # 3 total cpu time : 3.1 secs av.it.: 11.0
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thresh= 6.356E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.777E-10
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iter # 4 total cpu time : 3.4 secs av.it.: 11.0
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thresh= 1.666E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.181E-12
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iter # 5 total cpu time : 3.8 secs av.it.: 11.0
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thresh= 1.087E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.612E-13
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iter # 6 total cpu time : 4.1 secs av.it.: 10.3
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thresh= 5.111E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.894E-15
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iter # 7 total cpu time : 4.5 secs av.it.: 11.0
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thresh= 4.352E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.618E-17
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iter # 8 total cpu time : 4.8 secs av.it.: 10.3
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thresh= 8.135E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.945E-19
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End of electric fields calculation
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Dielectric constant in cartesian axis
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( 1.071770080 0.000000000 0.000000000 )
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( 0.000000000 1.071770080 0.000000000 )
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( 0.000000000 0.000000000 1.071770080 )
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Polarizability (a.u.)^3 Polarizability (A^3)
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18.83 0.00 0.00 2.7896 0.0000 0.0000
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0.00 18.83 0.00 0.0000 2.7896 0.0000
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0.00 0.00 18.83 0.0000 0.0000 2.7896
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Effective charges (d Force / dE) in cartesian axis
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atom 1 H
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Ex ( 0.03178 -0.05947 -0.05947 )
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Ey ( -0.05947 0.03178 -0.05947 )
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Ez ( -0.05947 -0.05947 0.03178 )
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atom 2 H
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Ex ( 0.03178 -0.05947 0.05947 )
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Ey ( -0.05947 0.03178 0.05947 )
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Ez ( 0.05947 0.05947 0.03178 )
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atom 3 H
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Ex ( 0.03178 0.05947 0.05947 )
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Ey ( 0.05947 0.03178 -0.05947 )
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Ez ( 0.05947 -0.05947 0.03178 )
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atom 4 H
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Ex ( 0.03178 0.05947 -0.05947 )
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Ey ( 0.05947 0.03178 0.05947 )
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Ez ( -0.05947 0.05947 0.03178 )
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atom 5 C
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Ex ( -0.02678 0.00000 0.00000 )
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Ey ( 0.00000 -0.02678 0.00000 )
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Ez ( 0.00000 0.00000 -0.02678 )
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Representation # 1 mode # 1
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Self-consistent Calculation
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iter # 1 total cpu time : 5.5 secs av.it.: 5.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.405E-08
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iter # 2 total cpu time : 5.6 secs av.it.: 11.0
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thresh= 1.185E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.561E-09
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iter # 3 total cpu time : 5.8 secs av.it.: 9.0
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thresh= 8.100E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.597E-11
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iter # 4 total cpu time : 5.9 secs av.it.: 11.0
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thresh= 8.716E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.008E-11
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iter # 5 total cpu time : 6.0 secs av.it.: 10.0
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thresh= 3.176E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.307E-13
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iter # 6 total cpu time : 6.1 secs av.it.: 10.0
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thresh= 7.941E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.034E-14
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iter # 7 total cpu time : 6.3 secs av.it.: 10.0
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thresh= 1.017E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.580E-17
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iter # 8 total cpu time : 6.4 secs av.it.: 10.0
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thresh= 9.263E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.834E-18
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 mode # 2
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Self-consistent Calculation
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iter # 1 total cpu time : 6.5 secs av.it.: 5.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.401E-08
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iter # 2 total cpu time : 6.6 secs av.it.: 11.0
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thresh= 1.184E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.512E-09
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iter # 3 total cpu time : 6.7 secs av.it.: 9.0
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thresh= 8.069E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.394E-11
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iter # 4 total cpu time : 6.9 secs av.it.: 11.0
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thresh= 8.599E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.872E-12
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iter # 5 total cpu time : 7.0 secs av.it.: 10.0
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thresh= 3.142E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.608E-13
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iter # 6 total cpu time : 7.1 secs av.it.: 9.0
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thresh= 8.129E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.409E-15
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iter # 7 total cpu time : 7.2 secs av.it.: 9.0
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thresh= 9.700E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.544E-17
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iter # 8 total cpu time : 7.3 secs av.it.: 10.0
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thresh= 8.686E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.937E-18
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 3 mode # 3
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Self-consistent Calculation
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iter # 1 total cpu time : 7.5 secs av.it.: 5.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.398E-08
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iter # 2 total cpu time : 7.6 secs av.it.: 11.0
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thresh= 1.182E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.483E-09
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iter # 3 total cpu time : 7.7 secs av.it.: 9.0
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thresh= 8.052E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.305E-11
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iter # 4 total cpu time : 7.8 secs av.it.: 11.0
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thresh= 8.547E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.530E-12
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iter # 5 total cpu time : 8.0 secs av.it.: 10.0
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thresh= 3.087E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.508E-13
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iter # 6 total cpu time : 8.1 secs av.it.: 10.0
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thresh= 8.067E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.732E-15
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iter # 7 total cpu time : 8.2 secs av.it.: 10.0
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thresh= 9.345E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.930E-17
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iter # 8 total cpu time : 8.3 secs av.it.: 10.0
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thresh= 8.325E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.968E-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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Dielectric constant in cartesian axis
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( 1.071770080 0.000000000 0.000000000 )
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( 0.000000000 1.071770080 0.000000000 )
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( 0.000000000 0.000000000 1.071770080 )
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Polarizability (a.u.)^3 Polarizability (A^3)
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18.83 0.00 0.00 2.7896 0.0000 0.0000
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0.00 18.83 0.00 0.0000 2.7896 0.0000
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0.00 0.00 18.83 0.0000 0.0000 2.7896
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Effective charges (d Force / dE) in cartesian axis
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atom 1 H
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Ex ( 0.03178 -0.05947 -0.05947 )
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Ey ( -0.05947 0.03178 -0.05947 )
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Ez ( -0.05947 -0.05947 0.03178 )
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atom 2 H
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Ex ( 0.03178 -0.05947 0.05947 )
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Ey ( -0.05947 0.03178 0.05947 )
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Ez ( 0.05947 0.05947 0.03178 )
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atom 3 H
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Ex ( 0.03178 0.05947 0.05947 )
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Ey ( 0.05947 0.03178 -0.05947 )
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Ez ( 0.05947 -0.05947 0.03178 )
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atom 4 H
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Ex ( 0.03178 0.05947 -0.05947 )
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Ey ( 0.05947 0.03178 0.05947 )
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Ez ( -0.05947 0.05947 0.03178 )
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atom 5 C
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Ex ( -0.02678 0.00000 0.00000 )
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Ey ( 0.00000 -0.02678 0.00000 )
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Ez ( 0.00000 0.00000 -0.02678 )
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Effective charges (d P / du) in cartesian axis
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atom 1 H
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Px ( 0.03179 -0.05947 -0.05947 )
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Py ( -0.05947 0.03179 -0.05947 )
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Pz ( -0.05947 -0.05947 0.03179 )
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atom 2 H
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Px ( 0.03179 -0.05947 0.05947 )
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Py ( -0.05947 0.03179 0.05947 )
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Pz ( 0.05947 0.05947 0.03179 )
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atom 3 H
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Px ( 0.03179 0.05947 0.05947 )
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Py ( 0.05947 0.03179 -0.05947 )
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Pz ( 0.05947 -0.05947 0.03179 )
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atom 4 H
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Px ( 0.03179 0.05947 -0.05947 )
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Py ( 0.05947 0.03179 0.05947 )
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Pz ( -0.05947 0.05947 0.03179 )
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atom 5 C
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Px ( -0.12715 -0.00000 -0.00000 )
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Py ( -0.00000 -0.12715 -0.00000 )
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Pz ( -0.00000 -0.00000 -0.12715 )
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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) = -0.007224 [THz] = -0.240976 [cm-1]
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freq ( 2) = -0.007218 [THz] = -0.240770 [cm-1]
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freq ( 3) = -0.007151 [THz] = -0.238536 [cm-1]
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freq ( 4) = 1.126378 [THz] = 37.571917 [cm-1]
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freq ( 5) = 1.126413 [THz] = 37.573089 [cm-1]
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freq ( 6) = 1.126575 [THz] = 37.578489 [cm-1]
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freq ( 7) = 36.536457 [THz] = 1218.725009 [cm-1]
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freq ( 8) = 36.536460 [THz] = 1218.725111 [cm-1]
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freq ( 9) = 36.536462 [THz] = 1218.725182 [cm-1]
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freq ( 10) = 43.474670 [THz] = 1450.158907 [cm-1]
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freq ( 11) = 43.474688 [THz] = 1450.159507 [cm-1]
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freq ( 12) = 87.787173 [THz] = 2928.264880 [cm-1]
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freq ( 13) = 91.590926 [THz] = 3055.144452 [cm-1]
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freq ( 14) = 91.590931 [THz] = 3055.144618 [cm-1]
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freq ( 15) = 91.590936 [THz] = 3055.144768 [cm-1]
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**************************************************************************
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Mode symmetry, T_d (-43m) point group:
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freq ( 1 - 1) = -0.2 [cm-1] --> ?
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freq ( 2 - 2) = -0.2 [cm-1] --> ?
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freq ( 3 - 3) = -0.2 [cm-1] --> ?
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freq ( 4 - 4) = 37.6 [cm-1] --> ?
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freq ( 5 - 5) = 37.6 [cm-1] --> ?
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freq ( 6 - 6) = 37.6 [cm-1] --> ?
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freq ( 7 - 9) = 1218.7 [cm-1] --> T_2 G_15 P_4 I+R
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freq ( 10 - 11) = 1450.2 [cm-1] --> E G_12 P_3 R
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freq ( 12 - 12) = 2928.3 [cm-1] --> A_1 G_1 P_1 R
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freq ( 13 - 15) = 3055.1 [cm-1] --> T_2 G_15 P_4 I+R
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PHONON : 7.67s CPU 8.40s WALL
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INITIALIZATION:
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phq_setup : 0.01s CPU 0.02s WALL ( 1 calls)
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phq_init : 1.30s CPU 1.35s WALL ( 1 calls)
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phq_init : 1.30s CPU 1.35s WALL ( 1 calls)
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init_vloc : 0.02s CPU 0.02s WALL ( 1 calls)
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init_us_1 : 0.12s CPU 0.15s WALL ( 1 calls)
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newd : 0.01s CPU 0.02s WALL ( 1 calls)
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dvanqq : 0.34s CPU 0.35s WALL ( 1 calls)
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drho : 0.34s CPU 0.36s 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 : 2.73s CPU 2.98s WALL ( 1 calls)
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dielec : 0.00s CPU 0.00s WALL ( 1 calls)
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zstar_eu : 0.60s CPU 0.64s WALL ( 1 calls)
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|
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DYNAMICAL MATRIX:
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|
dynmat0 : 0.11s CPU 0.12s WALL ( 1 calls)
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|
phqscf : 2.67s CPU 2.95s WALL ( 1 calls)
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|
dynmatrix : 0.02s CPU 0.02s WALL ( 1 calls)
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|
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|
phqscf : 2.67s CPU 2.95s WALL ( 1 calls)
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|
solve_linter : 2.58s CPU 2.84s WALL ( 3 calls)
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|
drhodv : 0.05s CPU 0.06s WALL ( 3 calls)
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|
add_zstar_ue : 0.01s CPU 0.00s WALL ( 3 calls)
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|
add_zstar_us : 0.02s CPU 0.03s WALL ( 3 calls)
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|
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dynmat0 : 0.11s CPU 0.12s WALL ( 1 calls)
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|
dynmat_us : 0.05s CPU 0.06s WALL ( 1 calls)
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|
d2ionq : 0.06s CPU 0.06s WALL ( 1 calls)
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|
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|
dynmat_us : 0.05s CPU 0.06s WALL ( 1 calls)
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|
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
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|
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|
phqscf : 2.67s CPU 2.95s WALL ( 1 calls)
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|
solve_linter : 2.58s CPU 2.84s WALL ( 3 calls)
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|
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|
solve_linter : 2.58s CPU 2.84s WALL ( 3 calls)
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|
dvqpsi_us : 0.10s CPU 0.11s WALL ( 18 calls)
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|
ortho : 0.03s CPU 0.03s WALL ( 51 calls)
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|
cgsolve : 3.14s CPU 3.40s WALL ( 51 calls)
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|
incdrhoscf : 0.26s CPU 0.28s WALL ( 51 calls)
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|
addusddens : 0.64s CPU 0.68s WALL ( 39 calls)
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|
vpsifft : 0.10s CPU 0.09s WALL ( 21 calls)
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|
dv_of_drho : 0.16s CPU 0.17s WALL ( 51 calls)
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|
mix_pot : 0.12s CPU 0.22s WALL ( 32 calls)
|
|
newdq : 0.73s CPU 0.77s WALL ( 32 calls)
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|
adddvscf : 0.00s CPU 0.01s WALL ( 42 calls)
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|
drhodvus : 0.01s CPU 0.01s WALL ( 3 calls)
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|
|
|
dvqpsi_us : 0.10s CPU 0.11s WALL ( 18 calls)
|
|
dvqpsi_us_on : 0.00s CPU 0.01s WALL ( 18 calls)
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|
|
|
cgsolve : 3.14s CPU 3.40s WALL ( 51 calls)
|
|
ch_psi : 2.98s CPU 3.25s WALL ( 601 calls)
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|
|
|
ch_psi : 2.98s CPU 3.25s WALL ( 601 calls)
|
|
h_psi : 2.51s CPU 2.72s WALL ( 601 calls)
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|
last : 0.36s CPU 0.40s WALL ( 601 calls)
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|
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|
h_psi : 2.51s CPU 2.72s WALL ( 601 calls)
|
|
add_vuspsi : 0.07s CPU 0.10s WALL ( 601 calls)
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|
|
|
incdrhoscf : 0.26s CPU 0.28s WALL ( 51 calls)
|
|
addusdbec : 0.01s CPU 0.02s WALL ( 66 calls)
|
|
|
|
drhodvus : 0.01s CPU 0.01s WALL ( 3 calls)
|
|
|
|
General routines
|
|
calbec : 0.38s CPU 0.39s WALL ( 1779 calls)
|
|
fft : 0.24s CPU 0.29s WALL ( 273 calls)
|
|
ffts : 0.07s CPU 0.07s WALL ( 78 calls)
|
|
fftw : 2.50s CPU 2.69s WALL ( 5386 calls)
|
|
davcio : 0.05s CPU 0.12s WALL ( 680 calls)
|
|
write_rec : 0.04s CPU 0.07s WALL ( 35 calls)
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|
|
|
|
|
PHONON : 7.67s CPU 8.40s WALL
|
|
|
|
|
|
This run was terminated on: 11: 0: 7 7Dec2016
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=------------------------------------------------------------------------------=
|
|
JOB DONE.
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|
=------------------------------------------------------------------------------=
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