mirror of https://github.com/phonopy/phonopy.git
654 lines
27 KiB
Plaintext
654 lines
27 KiB
Plaintext
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Program PHONON v.5.4.0 starts on 14Sep2016 at 14:55: 8
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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 12 processors
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R & G space division: proc/nbgrp/npool/nimage = 12
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Title line not specified: using 'default'.
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Title line not specified: using 'default'.
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Title line not specified: using 'default'.
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Title line not specified: using 'default'.
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Title line not specified: using 'default'.
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Title line not specified: using 'default'.
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Title line not specified: using 'default'.
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Title line not specified: using 'default'.
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Title line not specified: using 'default'.
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Title line not specified: using 'default'.
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Title line not specified: using 'default'.
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Title line not specified: using 'default'.
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Reading data from directory:
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./pwscf.save
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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file Na.pbe-spn-kjpaw_psl.0.2.UPF: wavefunction(s) 2P 3P renormalized
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file Cl.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 3S 3P 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 214 214 59 8198 8198 1195
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Max 217 217 60 8200 8200 1198
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Sum 2585 2585 717 98385 98385 14363
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Check: negative/imaginary core charge= -0.000005 0.000000
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Calculation of q = 0.0000000 0.0000000 0.0000000
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bravais-lattice index = 0
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lattice parameter (alat) = 10.7531 a.u.
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unit-cell volume = 1243.3759 (a.u.)^3
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number of atoms/cell = 8
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number of atomic types = 2
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kinetic-energy cut-off = 70.0000 Ry
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charge density cut-off = 280.0000 Ry
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convergence threshold = 1.0E-14
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
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celldm(1)= 10.75311 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 Na 22.9898 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 Na 22.9898 tau( 2) = ( 0.00000 0.50000 0.50000 )
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3 Na 22.9898 tau( 3) = ( 0.50000 0.00000 0.50000 )
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4 Na 22.9898 tau( 4) = ( 0.50000 0.50000 0.00000 )
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5 Cl 35.4530 tau( 5) = ( 0.50000 0.50000 0.50000 )
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6 Cl 35.4530 tau( 6) = ( 0.50000 0.00000 0.00000 )
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7 Cl 35.4530 tau( 7) = ( 0.00000 0.50000 0.00000 )
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8 Cl 35.4530 tau( 8) = ( 0.00000 0.00000 0.50000 )
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Computing dynamical matrix for
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q = ( 0.0000000 0.0000000 0.0000000 )
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49 Sym.Ops. (with q -> -q+G )
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G cutoff = 820.0996 ( 8200 G-vectors) FFT grid: ( 60, 60, 60)
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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) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0312500
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k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0937500
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k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0937500
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k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0937500
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k( 5) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0937500
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k( 6) = ( 0.0625000 0.1875000 0.3125000), wk = 0.1875000
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k( 7) = ( 0.0625000 0.1875000 0.4375000), wk = 0.1875000
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k( 8) = ( 0.0625000 0.3125000 0.3125000), wk = 0.0937500
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k( 9) = ( 0.0625000 0.3125000 0.4375000), wk = 0.1875000
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k( 10) = ( 0.0625000 0.4375000 0.4375000), wk = 0.0937500
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k( 11) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0312500
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k( 12) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0937500
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k( 13) = ( 0.1875000 0.1875000 0.4375000), wk = 0.0937500
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k( 14) = ( 0.1875000 0.3125000 0.3125000), wk = 0.0937500
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k( 15) = ( 0.1875000 0.3125000 0.4375000), wk = 0.1875000
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k( 16) = ( 0.1875000 0.4375000 0.4375000), wk = 0.0937500
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k( 17) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0312500
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k( 18) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0937500
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k( 19) = ( 0.3125000 0.4375000 0.4375000), wk = 0.0937500
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k( 20) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0312500
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PseudoPot. # 1 for Na read from file:
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/home/togo/espresso/pseudo/Na.pbe-spn-kjpaw_psl.0.2.UPF
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MD5 check sum: cc8f2dd74ffbe928f7b69cf99ba9b327
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Pseudo is Projector augmented-wave, Zval = 9.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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Shape of augmentation charge: PSQ
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Using radial grid of 1121 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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PseudoPot. # 2 for Cl read from file:
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/home/togo/espresso/pseudo/Cl.pbe-n-kjpaw_psl.0.1.UPF
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MD5 check sum: c57bcf6588f50c5ec919311ada3dc462
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Pseudo is Projector augmented-wave + core cor, Zval = 7.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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Shape of augmentation charge: PSQ
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Using radial grid of 1157 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, O_h (m-3m) 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 8 irreducible representations
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Representation 1 3 modes -T_1u G_15 G_4- To be done
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Representation 2 3 modes -T_1u G_15 G_4- To be done
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Representation 3 3 modes -T_1u G_15 G_4- To be done
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Representation 4 3 modes -T_1u G_15 G_4- To be done
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Representation 5 3 modes -T_1u G_15 G_4- To be done
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Representation 6 3 modes -T_1u G_15 G_4- To be done
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Representation 7 3 modes -T_2u G_25 G_5- To be done
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Representation 8 3 modes -T_2u G_25 G_5- To be done
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Alpha used in Ewald sum = 2.5000
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PHONON : 12.28s CPU 12.95s WALL
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Electric Fields Calculation
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iter # 1 total cpu time : 108.4 secs av.it.: 12.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.204E-08
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iter # 2 total cpu time : 151.4 secs av.it.: 24.4
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thresh= 2.281E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.829E-09
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iter # 3 total cpu time : 190.3 secs av.it.: 23.3
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thresh= 8.848E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.598E-10
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iter # 4 total cpu time : 232.9 secs av.it.: 23.5
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thresh= 2.144E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.687E-13
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iter # 5 total cpu time : 273.5 secs av.it.: 24.5
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thresh= 9.842E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.556E-15
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End of electric fields calculation
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Dielectric constant in cartesian axis
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( 2.472958201 0.000000000 0.000000000 )
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( 0.000000000 2.472958201 0.000000000 )
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( 0.000000000 0.000000000 2.472958201 )
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Effective charges (d Force / dE) in cartesian axis
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atom 1 Na
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Ex ( 1.09924 0.00000 0.00000 )
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Ey ( 0.00000 1.09924 0.00000 )
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Ez ( 0.00000 0.00000 1.09924 )
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atom 2 Na
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Ex ( 1.09924 0.00000 0.00000 )
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Ey ( 0.00000 1.09922 0.00000 )
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Ez ( 0.00000 0.00000 1.09922 )
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atom 3 Na
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Ex ( 1.09922 0.00000 0.00000 )
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Ey ( 0.00000 1.09924 0.00000 )
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Ez ( 0.00000 0.00000 1.09922 )
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atom 4 Na
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Ex ( 1.09922 0.00000 0.00000 )
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Ey ( 0.00000 1.09922 0.00000 )
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Ez ( 0.00000 0.00000 1.09924 )
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atom 5 Cl
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Ex ( -1.11106 0.00000 0.00000 )
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Ey ( 0.00000 -1.11106 0.00000 )
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Ez ( 0.00000 0.00000 -1.11106 )
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atom 6 Cl
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Ex ( -1.11114 0.00000 0.00000 )
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Ey ( 0.00000 -1.11198 0.00000 )
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Ez ( 0.00000 0.00000 -1.11198 )
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atom 7 Cl
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Ex ( -1.11198 0.00000 0.00000 )
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Ey ( 0.00000 -1.11114 0.00000 )
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Ez ( 0.00000 0.00000 -1.11198 )
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atom 8 Cl
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Ex ( -1.11198 0.00000 0.00000 )
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Ey ( 0.00000 -1.11198 0.00000 )
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Ez ( 0.00000 0.00000 -1.11114 )
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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 : 352.0 secs av.it.: 13.6
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.759E-07
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iter # 2 total cpu time : 398.9 secs av.it.: 26.7
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thresh= 5.253E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.261E-08
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iter # 3 total cpu time : 441.2 secs av.it.: 25.6
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thresh= 2.874E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.041E-09
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iter # 4 total cpu time : 484.8 secs av.it.: 26.5
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thresh= 6.357E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.230E-11
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iter # 5 total cpu time : 527.8 secs av.it.: 26.2
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thresh= 8.503E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.638E-12
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iter # 6 total cpu time : 570.1 secs av.it.: 25.9
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thresh= 2.576E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.116E-13
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iter # 7 total cpu time : 611.5 secs av.it.: 25.2
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thresh= 5.582E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.884E-15
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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 : 631.6 secs av.it.: 9.5
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.455E-08
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iter # 2 total cpu time : 674.9 secs av.it.: 25.5
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thresh= 2.908E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.726E-08
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iter # 3 total cpu time : 718.1 secs av.it.: 24.8
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thresh= 1.930E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.278E-10
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iter # 4 total cpu time : 761.8 secs av.it.: 26.0
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thresh= 1.811E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.926E-11
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iter # 5 total cpu time : 803.8 secs av.it.: 25.7
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thresh= 4.389E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.582E-13
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iter # 6 total cpu time : 847.2 secs av.it.: 25.6
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thresh= 9.264E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.559E-14
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iter # 7 total cpu time : 889.3 secs av.it.: 25.7
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thresh= 1.600E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.400E-15
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 3 modes # 7 8 9
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Self-consistent Calculation
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iter # 1 total cpu time : 909.9 secs av.it.: 9.9
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.127E-07
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iter # 2 total cpu time : 952.8 secs av.it.: 25.4
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thresh= 3.357E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.904E-08
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iter # 3 total cpu time : 993.6 secs av.it.: 24.5
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thresh= 2.430E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.073E-10
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iter # 4 total cpu time : 1036.1 secs av.it.: 25.8
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thresh= 1.440E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.461E-11
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iter # 5 total cpu time : 1078.6 secs av.it.: 25.3
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thresh= 3.822E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.187E-13
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iter # 6 total cpu time : 1120.6 secs av.it.: 25.2
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thresh= 9.585E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.341E-15
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 4 modes # 10 11 12
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Self-consistent Calculation
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iter # 1 total cpu time : 1149.7 secs av.it.: 12.6
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.575E-07
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iter # 2 total cpu time : 1200.6 secs av.it.: 26.7
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thresh= 3.969E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.291E-08
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iter # 3 total cpu time : 1243.2 secs av.it.: 25.9
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thresh= 1.814E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.829E-09
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iter # 4 total cpu time : 1286.7 secs av.it.: 26.1
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thresh= 6.188E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.449E-11
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iter # 5 total cpu time : 1331.6 secs av.it.: 26.3
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thresh= 8.631E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.951E-12
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iter # 6 total cpu time : 1376.7 secs av.it.: 25.8
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thresh= 2.439E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.562E-13
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iter # 7 total cpu time : 1445.7 secs av.it.: 25.7
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thresh= 5.062E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.169E-15
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 5 modes # 13 14 15
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Self-consistent Calculation
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iter # 1 total cpu time : 1479.0 secs av.it.: 9.8
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.663E-08
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iter # 2 total cpu time : 1550.8 secs av.it.: 25.6
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thresh= 3.109E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.491E-08
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iter # 3 total cpu time : 1594.1 secs av.it.: 24.8
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thresh= 2.119E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.124E-10
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iter # 4 total cpu time : 1639.9 secs av.it.: 26.1
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thresh= 1.768E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.901E-11
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iter # 5 total cpu time : 1703.9 secs av.it.: 25.8
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thresh= 4.360E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.656E-13
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iter # 6 total cpu time : 1747.2 secs av.it.: 25.6
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thresh= 9.826E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.189E-14
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iter # 7 total cpu time : 1789.1 secs av.it.: 25.6
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thresh= 1.480E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.157E-15
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 6 modes # 16 17 18
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Self-consistent Calculation
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iter # 1 total cpu time : 1813.7 secs av.it.: 13.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.558E-08
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iter # 2 total cpu time : 1858.7 secs av.it.: 27.3
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thresh= 3.092E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.124E-08
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iter # 3 total cpu time : 1903.1 secs av.it.: 27.2
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thresh= 1.060E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.281E-09
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iter # 4 total cpu time : 1947.2 secs av.it.: 26.3
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thresh= 5.728E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.124E-11
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iter # 5 total cpu time : 1991.4 secs av.it.: 26.4
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thresh= 7.158E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.286E-12
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iter # 6 total cpu time : 2035.1 secs av.it.: 25.9
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thresh= 2.070E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.370E-13
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iter # 7 total cpu time : 2078.9 secs av.it.: 26.3
|
|
thresh= 3.701E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.513E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 7 modes # 19 20 21
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 2098.3 secs av.it.: 9.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.437E-08
|
|
|
|
iter # 2 total cpu time : 2140.5 secs av.it.: 24.9
|
|
thresh= 2.106E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.860E-09
|
|
|
|
iter # 3 total cpu time : 2182.4 secs av.it.: 25.2
|
|
thresh= 8.866E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.780E-11
|
|
|
|
iter # 4 total cpu time : 2223.6 secs av.it.: 25.1
|
|
thresh= 8.234E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.351E-12
|
|
|
|
iter # 5 total cpu time : 2266.8 secs av.it.: 25.6
|
|
thresh= 1.162E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.758E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 8 modes # 22 23 24
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 2292.1 secs av.it.: 13.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.011E-07
|
|
|
|
iter # 2 total cpu time : 2338.3 secs av.it.: 26.7
|
|
thresh= 3.180E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.006E-09
|
|
|
|
iter # 3 total cpu time : 2383.0 secs av.it.: 27.3
|
|
thresh= 7.075E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.065E-09
|
|
|
|
iter # 4 total cpu time : 2426.4 secs av.it.: 26.6
|
|
thresh= 3.263E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.414E-11
|
|
|
|
iter # 5 total cpu time : 2468.5 secs av.it.: 25.9
|
|
thresh= 3.761E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.344E-13
|
|
|
|
|
|
iter # 6 total cpu time : 2512.7 secs av.it.: 26.8
|
|
thresh= 3.667E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.086E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 1
|
|
List of q in the star:
|
|
1 0.000000000 0.000000000 0.000000000
|
|
|
|
Dielectric constant in cartesian axis
|
|
|
|
( 2.472958201 0.000000000 0.000000000 )
|
|
( 0.000000000 2.472958201 0.000000000 )
|
|
( 0.000000000 0.000000000 2.472958201 )
|
|
|
|
Effective charges (d Force / dE) in cartesian axis
|
|
|
|
atom 1 Na
|
|
Ex ( 1.09924 0.00000 0.00000 )
|
|
Ey ( 0.00000 1.09924 0.00000 )
|
|
Ez ( 0.00000 0.00000 1.09924 )
|
|
atom 2 Na
|
|
Ex ( 1.09924 0.00000 0.00000 )
|
|
Ey ( 0.00000 1.09922 0.00000 )
|
|
Ez ( 0.00000 0.00000 1.09922 )
|
|
atom 3 Na
|
|
Ex ( 1.09922 0.00000 0.00000 )
|
|
Ey ( 0.00000 1.09924 0.00000 )
|
|
Ez ( 0.00000 0.00000 1.09922 )
|
|
atom 4 Na
|
|
Ex ( 1.09922 0.00000 0.00000 )
|
|
Ey ( 0.00000 1.09922 0.00000 )
|
|
Ez ( 0.00000 0.00000 1.09924 )
|
|
atom 5 Cl
|
|
Ex ( -1.11106 0.00000 0.00000 )
|
|
Ey ( 0.00000 -1.11106 0.00000 )
|
|
Ez ( 0.00000 0.00000 -1.11106 )
|
|
atom 6 Cl
|
|
Ex ( -1.11114 0.00000 0.00000 )
|
|
Ey ( 0.00000 -1.11198 0.00000 )
|
|
Ez ( 0.00000 0.00000 -1.11198 )
|
|
atom 7 Cl
|
|
Ex ( -1.11198 0.00000 0.00000 )
|
|
Ey ( 0.00000 -1.11114 0.00000 )
|
|
Ez ( 0.00000 0.00000 -1.11198 )
|
|
atom 8 Cl
|
|
Ex ( -1.11198 0.00000 0.00000 )
|
|
Ey ( 0.00000 -1.11198 0.00000 )
|
|
Ez ( 0.00000 0.00000 -1.11114 )
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 0.000000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 1.098704 [THz] = 36.648806 [cm-1]
|
|
freq ( 2) = 1.098704 [THz] = 36.648806 [cm-1]
|
|
freq ( 3) = 1.098704 [THz] = 36.648806 [cm-1]
|
|
freq ( 4) = 2.708609 [THz] = 90.349460 [cm-1]
|
|
freq ( 5) = 2.708609 [THz] = 90.349460 [cm-1]
|
|
freq ( 6) = 2.708609 [THz] = 90.349460 [cm-1]
|
|
freq ( 7) = 2.715042 [THz] = 90.564063 [cm-1]
|
|
freq ( 8) = 2.715042 [THz] = 90.564063 [cm-1]
|
|
freq ( 9) = 2.715042 [THz] = 90.564063 [cm-1]
|
|
freq ( 10) = 4.355889 [THz] = 145.296826 [cm-1]
|
|
freq ( 11) = 4.355889 [THz] = 145.296826 [cm-1]
|
|
freq ( 12) = 4.355889 [THz] = 145.296826 [cm-1]
|
|
freq ( 13) = 4.563478 [THz] = 152.221241 [cm-1]
|
|
freq ( 14) = 4.563478 [THz] = 152.221241 [cm-1]
|
|
freq ( 15) = 4.563478 [THz] = 152.221241 [cm-1]
|
|
freq ( 16) = 4.684670 [THz] = 156.263775 [cm-1]
|
|
freq ( 17) = 4.684670 [THz] = 156.263775 [cm-1]
|
|
freq ( 18) = 4.684670 [THz] = 156.263775 [cm-1]
|
|
freq ( 19) = 4.955017 [THz] = 165.281577 [cm-1]
|
|
freq ( 20) = 4.955017 [THz] = 165.281577 [cm-1]
|
|
freq ( 21) = 4.955017 [THz] = 165.281577 [cm-1]
|
|
freq ( 22) = 5.095191 [THz] = 169.957274 [cm-1]
|
|
freq ( 23) = 5.095191 [THz] = 169.957274 [cm-1]
|
|
freq ( 24) = 5.095191 [THz] = 169.957274 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, O_h (m-3m) point group:
|
|
|
|
freq ( 1 - 3) = 36.6 [cm-1] --> T_1u G_15 G_4- I
|
|
freq ( 4 - 6) = 90.3 [cm-1] --> T_2u G_25 G_5-
|
|
freq ( 7 - 9) = 90.6 [cm-1] --> T_1u G_15 G_4- I
|
|
freq ( 10 - 12) = 145.3 [cm-1] --> T_1u G_15 G_4- I
|
|
freq ( 13 - 15) = 152.2 [cm-1] --> T_1u G_15 G_4- I
|
|
freq ( 16 - 18) = 156.3 [cm-1] --> T_2u G_25 G_5-
|
|
freq ( 19 - 21) = 165.3 [cm-1] --> T_1u G_15 G_4- I
|
|
freq ( 22 - 24) = 170.0 [cm-1] --> T_1u G_15 G_4- I
|
|
|
|
PHONON : 37m26.06s CPU 41m53.10s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
phq_init : 11.31s CPU 11.80s WALL ( 1 calls)
|
|
|
|
phq_init : 11.31s CPU 11.80s WALL ( 1 calls)
|
|
set_drhoc : 0.41s CPU 0.41s WALL ( 3 calls)
|
|
init_vloc : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
init_us_1 : 0.06s CPU 0.06s WALL ( 1 calls)
|
|
newd : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
dvanqq : 0.79s CPU 0.79s WALL ( 1 calls)
|
|
drho : 9.66s CPU 10.14s WALL ( 1 calls)
|
|
cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
|
|
solve_e : 231.28s CPU 260.53s WALL ( 1 calls)
|
|
dielec : 0.01s CPU 0.03s WALL ( 1 calls)
|
|
zstar_eu : 45.23s CPU 48.31s WALL ( 1 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 0.50s CPU 0.52s WALL ( 1 calls)
|
|
phqscf : 1957.25s CPU 2191.24s WALL ( 1 calls)
|
|
dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
phqscf : 1957.25s CPU 2191.24s WALL ( 1 calls)
|
|
solve_linter : 1954.55s CPU 2188.36s WALL ( 8 calls)
|
|
drhodv : 2.69s CPU 2.76s WALL ( 8 calls)
|
|
|
|
dynmat0 : 0.50s CPU 0.52s WALL ( 1 calls)
|
|
dynmat_us : 0.19s CPU 0.19s WALL ( 1 calls)
|
|
d2ionq : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
dynmatcc : 0.28s CPU 0.29s WALL ( 1 calls)
|
|
|
|
dynmat_us : 0.19s CPU 0.19s WALL ( 1 calls)
|
|
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 1957.25s CPU 2191.24s WALL ( 1 calls)
|
|
solve_linter : 1954.55s CPU 2188.36s WALL ( 8 calls)
|
|
|
|
solve_linter : 1954.55s CPU 2188.36s WALL ( 8 calls)
|
|
dvqpsi_us : 21.65s CPU 23.86s WALL ( 960 calls)
|
|
ortho : 8.57s CPU 9.23s WALL ( 3480 calls)
|
|
cgsolve : 1933.54s CPU 2143.85s WALL ( 3480 calls)
|
|
incdrhoscf : 65.39s CPU 75.73s WALL ( 3480 calls)
|
|
addusddens : 2.03s CPU 2.11s WALL ( 60 calls)
|
|
vpsifft : 45.19s CPU 50.36s WALL ( 2640 calls)
|
|
dv_of_drho : 2.05s CPU 2.56s WALL ( 174 calls)
|
|
mix_pot : 0.85s CPU 1.91s WALL ( 57 calls)
|
|
psymdvscf : 53.13s CPU 54.34s WALL ( 52 calls)
|
|
newdq : 4.06s CPU 4.12s WALL ( 57 calls)
|
|
adddvscf : 4.46s CPU 4.63s WALL ( 2880 calls)
|
|
drhodvus : 0.03s CPU 0.04s WALL ( 8 calls)
|
|
|
|
dvqpsi_us : 21.65s CPU 23.86s WALL ( 960 calls)
|
|
dvqpsi_us_on : 5.03s CPU 5.22s WALL ( 960 calls)
|
|
|
|
cgsolve : 1933.54s CPU 2143.85s WALL ( 3480 calls)
|
|
ch_psi : 1855.46s CPU 2067.24s WALL ( 107294 calls)
|
|
|
|
ch_psi : 1855.46s CPU 2067.24s WALL ( 107294 calls)
|
|
h_psiq : 1589.26s CPU 1774.95s WALL ( 107294 calls)
|
|
last : 237.95s CPU 255.04s WALL ( 107294 calls)
|
|
|
|
h_psiq : 1589.26s CPU 1774.95s WALL ( 107294 calls)
|
|
firstfft : 703.09s CPU 762.54s WALL ( 2709650 calls)
|
|
secondfft : 638.03s CPU 724.92s WALL ( 2709650 calls)
|
|
add_vuspsi : 63.87s CPU 63.75s WALL ( 107294 calls)
|
|
|
|
incdrhoscf : 65.39s CPU 75.73s WALL ( 3480 calls)
|
|
addusdbec : 3.32s CPU 3.34s WALL ( 3960 calls)
|
|
|
|
drhodvus : 0.03s CPU 0.04s WALL ( 8 calls)
|
|
|
|
General routines
|
|
calbec : 156.15s CPU 168.19s WALL ( 235788 calls)
|
|
fft : 3.34s CPU 3.86s WALL ( 3904 calls)
|
|
ffts : 0.66s CPU 0.82s WALL ( 1176 calls)
|
|
fftw : 1426.30s CPU 1568.29s WALL ( 5903780 calls)
|
|
davcio : 3.55s CPU 34.64s WALL ( 16934 calls)
|
|
write_rec : 0.13s CPU 1.76s WALL ( 65 calls)
|
|
|
|
|
|
PHONON : 37m26.06s CPU 41m53.10s WALL
|
|
|
|
|
|
This run was terminated on: 15:37: 1 14Sep2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|