mirror of https://gitlab.com/QEF/q-e.git
504 lines
20 KiB
Plaintext
504 lines
20 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13: 5: 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 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/alas.save
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 37 37 15 309 309 76
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Max 38 38 16 312 312 77
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Sum 151 151 61 1243 1243 307
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Calculation of q = 0.0000000 0.0000000 0.0000000
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phonons of AlAs at Gamma
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bravais-lattice index = 2
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lattice parameter (alat) = 10.5750 a.u.
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unit-cell volume = 295.6522 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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kinetic-energy cut-off = 10.0000 Ry
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charge density cut-off = 40.0000 Ry
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convergence threshold = 1.0E-12
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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)= 10.57500 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 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 As 74.9200 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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25 Sym.Ops. (with q -> -q+G )
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G cutoff = 113.3081 ( 312 G-vectors) FFT grid: ( 15, 15, 15)
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number of k points= 10
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cart. coord. in units 2pi/alat
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k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000
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k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000
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k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000
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k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000
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k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000
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k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000
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k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000
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k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000
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k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000
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k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000
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PseudoPot. # 1 for Al read from file:
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./Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 2 for As read from file:
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./As.pz-bhs.UPF
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MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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Pseudo is Norm-conserving, Zval = 5.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 525 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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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 in two ways
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Raman tensor
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Electro-optic tensor
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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 = 0.4000
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PHONON : 0.10s CPU 0.11s WALL
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Electric Fields Calculation
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iter # 1 total cpu time : 0.3 secs av.it.: 6.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.416E-06
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iter # 2 total cpu time : 0.3 secs av.it.: 9.5
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thresh= 1.554E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.202E-07
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iter # 3 total cpu time : 0.4 secs av.it.: 9.3
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thresh= 3.467E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.617E-10
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iter # 4 total cpu time : 0.5 secs av.it.: 9.4
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thresh= 2.760E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.330E-12
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iter # 5 total cpu time : 0.6 secs av.it.: 9.0
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thresh= 1.825E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.869E-14
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End of electric fields calculation
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Dielectric constant in cartesian axis
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( 8.814742885 0.000000000 -0.000000000 )
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( 0.000000000 8.814742885 -0.000000000 )
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( -0.000000000 -0.000000000 8.814742885 )
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Effective charges (d Force / dE) in cartesian axis
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atom 1 Al
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Ex ( 2.14176 -0.00000 0.00000 )
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Ey ( -0.00000 2.14176 -0.00000 )
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Ez ( 0.00000 -0.00000 2.14176 )
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atom 2 As
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Ex ( -2.14332 -0.00000 -0.00000 )
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Ey ( 0.00000 -2.14332 0.00000 )
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Ez ( -0.00000 -0.00000 -2.14332 )
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Calling punch_plot_e
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Writing on file alas.drho
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Computing Pc [DH,Drho] |psi>
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Derivative coefficient: 0.001000 Threshold: 1.00E-12
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Non-scf u_k: avg # of iterations = 15.2
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Non-scf Du_k: avg # of iterations = 21.2
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Dielectric constant from finite-differences
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( 8.811591229 0.000000000 0.000000000 )
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( 0.000000000 8.811591229 0.000000000 )
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( 0.000000000 0.000000000 8.811591229 )
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Electro-optic tensor is defined as
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the derivative of the dielectric tensor
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with respect to one electric field
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units are Rydberg a.u.
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to obtain the static chi^2 multiply by 1/2
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to convert to pm/Volt multiply per 2.7502
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Electro-optic tensor in cartesian axis:
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( -0.000000000 -0.000000000 -0.000000000 )
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( -0.000000000 -0.000000000 40.457803441 )
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( 0.000000000 40.457803441 0.000000000 )
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( -0.000000000 -0.000000000 40.457803441 )
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( -0.000000000 -0.000000000 -0.000000000 )
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( 40.457803441 -0.000000000 0.000000000 )
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( 0.000000000 40.457803441 -0.000000000 )
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( 40.457803441 0.000000000 0.000000000 )
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( -0.000000000 0.000000000 -0.000000000 )
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Electro-optic tensor: contribution # 1
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( -0.000000000 0.000000000 -0.000000000 )
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( 0.000000000 0.000000000 40.458756678 )
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( -0.000000000 40.458756678 -0.000000000 )
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( -0.000000000 0.000000000 40.458756678 )
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( -0.000000000 0.000000000 -0.000000000 )
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( 40.458756678 -0.000000000 0.000000000 )
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( -0.000000000 40.458756678 -0.000000000 )
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( 40.458756678 -0.000000000 0.000000000 )
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( -0.000000000 0.000000000 -0.000000000 )
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Electro-optic tensor: contribution # 2
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( 0.000000000 -0.000000000 0.000000000 )
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( -0.000000000 -0.000000000 -0.000953237 )
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( 0.000000000 -0.000953237 0.000000000 )
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( -0.000000000 0.000000000 -0.000953237 )
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( -0.000000000 -0.000000000 0.000000000 )
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( -0.000953237 0.000000000 -0.000000000 )
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( 0.000000000 -0.000953237 0.000000000 )
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( -0.000953237 0.000000000 -0.000000000 )
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( -0.000000000 -0.000000000 0.000000000 )
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Computing Second order response
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iter # 1 av.it.: 8.9
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.207E-05
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iter # 2 av.it.: 10.0
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thresh= 4.698E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.736E-06
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iter # 3 av.it.: 9.8
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thresh= 1.318E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.811E-08
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iter # 4 av.it.: 9.8
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thresh= 2.610E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.169E-09
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iter # 5 av.it.: 9.8
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thresh= 4.657E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.106E-11
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iter # 6 av.it.: 9.9
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thresh= 6.408E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.116E-13
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Raman tensor (au^-1) in cartesian axis
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atom 1
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( -0.000000000 -0.000000000 0.000000000 )
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( -0.000000000 -0.000000000 -0.784974138 )
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( 0.000000000 -0.784974138 0.000000000 )
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( -0.000000000 0.000000000 -0.784974138 )
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( 0.000000000 0.000000000 -0.000000000 )
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( -0.784974138 -0.000000000 -0.000000000 )
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( 0.000000000 -0.784974138 0.000000000 )
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( -0.784974138 -0.000000000 -0.000000000 )
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( 0.000000000 -0.000000000 0.000000000 )
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atom 2
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( -0.000000000 -0.000000000 0.000000000 )
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( -0.000000000 -0.000000000 0.793396465 )
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( -0.000000000 0.793396465 0.000000000 )
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( 0.000000000 -0.000000000 0.793396465 )
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( -0.000000000 -0.000000000 0.000000000 )
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( 0.793396465 -0.000000000 0.000000000 )
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( -0.000000000 0.793396465 -0.000000000 )
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( 0.793396465 -0.000000000 0.000000000 )
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( 0.000000000 0.000000000 -0.000000000 )
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Raman tensor (A^2)
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atom # 1 pol. 1
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-0.145527778197E-14 -0.183624055212E-14 0.110479203343E-14
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-0.183624055212E-14 -0.218672630066E-14 -0.517164711954E+01
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0.761925540300E-17 -0.517164711954E+01 0.739067774091E-15
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atom # 1 pol. 2
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-0.739067774091E-15 0.373343514747E-15 -0.517164711954E+01
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0.761925540300E-17 0.108955352263E-14 -0.358105003941E-15
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-0.517164711954E+01 -0.723829263285E-15 -0.739067774091E-15
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atom # 1 pol. 3
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0.110479203343E-14 -0.517164711954E+01 0.256768907081E-14
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-0.517164711954E+01 -0.723829263285E-15 -0.761925540300E-17
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0.110479203343E-14 -0.373343514747E-15 0.373343514747E-15
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atom # 2 pol. 1
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-0.115812682126E-14 -0.670494475464E-15 0.670494475464E-15
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-0.103621873481E-14 -0.609540432240E-16 0.522713595387E+01
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-0.792402561912E-15 0.522713595387E+01 0.140194299415E-14
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atom # 2 pol. 2
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0.426678302568E-15 -0.609540432240E-16 0.522713595387E+01
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-0.115812682126E-14 -0.670494475464E-15 0.670494475464E-15
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0.522713595387E+01 -0.426678302568E-15 0.426678302568E-15
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atom # 2 pol. 3
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-0.609540432240E-15 0.522713595387E+01 -0.134098895093E-14
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0.522713595387E+01 -0.134098895093E-14 0.134098895093E-14
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0.121908086448E-15 0.609540432240E-15 -0.609540432240E-15
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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 : 3.5 secs av.it.: 5.8
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.353E-07
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iter # 2 total cpu time : 3.5 secs av.it.: 9.5
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thresh= 9.671E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.567E-08
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iter # 3 total cpu time : 3.6 secs av.it.: 9.4
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thresh= 2.137E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.458E-11
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iter # 4 total cpu time : 3.7 secs av.it.: 9.4
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thresh= 7.388E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.239E-12
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iter # 5 total cpu time : 3.8 secs av.it.: 9.3
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thresh= 1.113E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.326E-14
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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 : 3.9 secs av.it.: 4.8
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.779E-08
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iter # 2 total cpu time : 4.0 secs av.it.: 9.3
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thresh= 2.404E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.039E-10
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iter # 3 total cpu time : 4.1 secs av.it.: 9.2
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thresh= 2.245E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.150E-11
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iter # 4 total cpu time : 4.2 secs av.it.: 9.0
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thresh= 6.442E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.507E-12
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iter # 5 total cpu time : 4.3 secs av.it.: 9.1
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thresh= 1.583E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.946E-16
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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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( 8.811591229 0.000000000 0.000000000 )
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( 0.000000000 8.811591229 0.000000000 )
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( 0.000000000 0.000000000 8.811591229 )
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Effective charges (d Force / dE) in cartesian axis
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atom 1 Al
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Ex ( 2.14176 -0.00000 0.00000 )
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Ey ( -0.00000 2.14176 -0.00000 )
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Ez ( 0.00000 -0.00000 2.14176 )
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atom 2 As
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Ex ( -2.14332 -0.00000 -0.00000 )
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Ey ( 0.00000 -2.14332 0.00000 )
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Ez ( -0.00000 -0.00000 -2.14332 )
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Effective charges (d P / du) in cartesian axis
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atom 1 Al
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Px ( 2.14189 0.00000 0.00000 )
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Py ( -0.00000 2.14189 -0.00000 )
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Pz ( 0.00000 -0.00000 2.14189 )
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atom 2 As
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Px ( -2.14349 0.00000 0.00000 )
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Py ( 0.00000 -2.14349 -0.00000 )
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Pz ( 0.00000 -0.00000 -2.14349 )
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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) = -0.149954 [THz] = -5.001935 [cm-1]
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freq ( 2) = -0.149954 [THz] = -5.001935 [cm-1]
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freq ( 3) = -0.149954 [THz] = -5.001935 [cm-1]
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freq ( 4) = 10.583040 [THz] = 353.012218 [cm-1]
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freq ( 5) = 10.583040 [THz] = 353.012218 [cm-1]
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freq ( 6) = 10.583040 [THz] = 353.012218 [cm-1]
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**************************************************************************
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Mode symmetry, T_d (-43m) point group:
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freq ( 1 - 3) = -5.0 [cm-1] --> T_2 G_15 P_4 I+R
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freq ( 4 - 6) = 353.0 [cm-1] --> T_2 G_15 P_4 I+R
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PHONON : 3.55s CPU 4.27s WALL
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INITIALIZATION:
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phq_setup : 0.00s CPU 0.00s WALL ( 1 calls)
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phq_init : 0.01s CPU 0.01s WALL ( 1 calls)
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phq_init : 0.01s CPU 0.01s WALL ( 1 calls)
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init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
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init_us_1 : 0.00s CPU 0.01s WALL ( 1 calls)
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DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
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solve_e : 0.38s CPU 0.45s WALL ( 1 calls)
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dielec : 0.00s CPU 0.00s WALL ( 1 calls)
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zstar_eu : 0.01s CPU 0.01s WALL ( 1 calls)
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RAMAN COEFFICIENTS, THIRD-ORDER CHI:
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dhdrhopsi : 1.41s CPU 1.75s WALL ( 1 calls)
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el_opt : 0.00s CPU 0.00s WALL ( 1 calls)
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dvpsi_e2 : 0.04s CPU 0.04s WALL ( 1 calls)
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solve_e2 : 0.80s CPU 0.97s WALL ( 1 calls)
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DYNAMICAL MATRIX:
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dynmat0 : 0.00s CPU 0.01s WALL ( 1 calls)
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phqscf : 0.74s CPU 0.85s WALL ( 1 calls)
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|
dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls)
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phqscf : 0.74s CPU 0.85s WALL ( 1 calls)
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solve_linter : 0.63s CPU 0.72s WALL ( 2 calls)
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|
drhodv : 0.00s CPU 0.00s WALL ( 2 calls)
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|
add_zstar_ue : 0.11s CPU 0.12s WALL ( 2 calls)
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|
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dynmat0 : 0.00s CPU 0.01s WALL ( 1 calls)
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|
dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls)
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|
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
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|
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dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls)
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|
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phqscf : 0.74s CPU 0.85s WALL ( 1 calls)
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|
solve_linter : 0.63s CPU 0.72s WALL ( 2 calls)
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|
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solve_linter : 0.63s CPU 0.72s WALL ( 2 calls)
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|
dvqpsi_us : 0.04s CPU 0.06s WALL ( 360 calls)
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|
ortho : 0.01s CPU 0.01s WALL ( 690 calls)
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|
cgsolve : 2.45s CPU 3.07s WALL ( 1230 calls)
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|
incdrhoscf : 0.08s CPU 0.10s WALL ( 810 calls)
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|
vpsifft : 0.06s CPU 0.03s WALL ( 240 calls)
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|
dv_of_drho : 0.01s CPU 0.01s WALL ( 90 calls)
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|
mix_pot : 0.00s CPU 0.01s WALL ( 21 calls)
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|
psymdvscf : 0.08s CPU 0.10s WALL ( 10 calls)
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|
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dvqpsi_us : 0.04s CPU 0.06s WALL ( 360 calls)
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|
dvqpsi_us_on : 0.00s CPU 0.01s WALL ( 360 calls)
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|
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|
cgsolve : 2.45s CPU 3.07s WALL ( 1230 calls)
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|
ch_psi : 2.27s CPU 2.81s WALL ( 17648 calls)
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|
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|
ch_psi : 2.27s CPU 2.81s WALL ( 17648 calls)
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|
h_psi : 1.92s CPU 2.47s WALL ( 21193 calls)
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|
last : 0.33s CPU 0.39s WALL ( 17648 calls)
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|
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h_psi : 1.92s CPU 2.47s WALL ( 21193 calls)
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|
add_vuspsi : 0.11s CPU 0.11s WALL ( 21193 calls)
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|
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|
incdrhoscf : 0.08s CPU 0.10s WALL ( 810 calls)
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|
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|
|
General routines
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|
calbec : 0.38s CPU 0.39s WALL ( 43722 calls)
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|
fft : 0.01s CPU 0.01s WALL ( 274 calls)
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|
ffts : 0.00s CPU 0.01s WALL ( 372 calls)
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|
fftw : 1.56s CPU 1.95s WALL ( 153798 calls)
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|
davcio : 0.03s CPU 0.03s WALL ( 4293 calls)
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|
write_rec : 0.05s CPU 0.03s WALL ( 23 calls)
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|
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|
PHONON : 3.55s CPU 4.27s WALL
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|
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This run was terminated on: 13: 5:13 7Dec2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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