mirror of https://gitlab.com/QEF/q-e.git
1033 lines
38 KiB
Plaintext
1033 lines
38 KiB
Plaintext
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Program PHONON v.6.8 starts on 12Nov2021 at 13:41:49
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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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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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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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MPI processes distributed on 1 nodes
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path-images division: nimage = 2
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R & G space division: proc/nbgrp/npool/nimage = 2
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2168 MiB available memory on the printing compute node when the environment starts
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Waiting for input...
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Reading input from standard input
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Reading xml data from directory:
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./silicon.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PZ
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( 1 1 0 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 126 126 42 1365 1365 264
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Max 127 127 43 1368 1368 267
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Sum 253 253 85 2733 2733 531
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Using Slab Decomposition
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Reading collected, re-writing distributed wavefunctions
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Dynamical matrices for ( 2, 2, 2) uniform grid of q-points
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( 3 q-points):
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N xq(1) xq(2) xq(3)
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1 0.000000000 0.000000000 0.000000000
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2 0.500000000 -0.500000000 0.500000000
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3 0.000000000 -1.000000000 0.000000000
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Saving dvscf to file. Distribute only q points, not irreducible represetations.
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Image parallelization. There are 2 images and ***** representations
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The estimated total work is 56 self-consistent (scf) runs
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I am image number 0 and my work is about 35 scf runs. I calculate:
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q point number 1, representations:
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0 1 2
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q point number 2, representations:
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0 1 2 3 4
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Calculation of q = 0.0000000 0.0000000 0.0000000
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phonons of Si
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2000 a.u.
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unit-cell volume = 265.3020 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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kinetic-energy cut-off = 18.0000 Ry
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charge density cut-off = 72.0000 Ry
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convergence threshold = 1.0E-16
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation= PZ
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( 1 1 0 0 0 0 0)
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celldm(1)= 10.20000 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 Si 28.0800 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 Si 28.0800 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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49 Sym.Ops. (with q -> -q+G )
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G cutoff = 189.7462 ( 1365 G-vectors) FFT grid: ( 20, 20, 20)
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number of k points= 10
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PseudoPot. # 1 for Si read from file:
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../../pseudo/Si.pz-vbc.UPF
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MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
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Pseudo is Norm-conserving, 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 431 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, 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 in two ways
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Atomic displacements:
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There are 2 irreducible representations
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Representation 1 3 modes - To be done
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Representation 2 3 modes - To be done
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Alpha used in Ewald sum = 0.7000
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PHONON : 0.06s CPU 0.06s WALL
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Electric Fields Calculation
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iter # 1 total cpu time : 0.3 secs av.it.: 5.5
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.877E-07
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iter # 2 total cpu time : 0.4 secs av.it.: 9.3
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thresh= 9.422E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.367E-08
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iter # 3 total cpu time : 0.5 secs av.it.: 9.2
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thresh= 1.835E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.540E-10
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iter # 4 total cpu time : 0.6 secs av.it.: 9.3
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thresh= 1.881E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.515E-12
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iter # 5 total cpu time : 0.7 secs av.it.: 9.0
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thresh= 1.231E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.898E-15
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iter # 6 total cpu time : 0.8 secs av.it.: 9.1
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thresh= 4.357E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.211E-17
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End of electric fields calculation
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Dielectric constant in cartesian axis
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( 13.806407780 0.000000000 -0.000000000 )
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( 0.000000000 13.806407780 0.000000000 )
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( -0.000000000 0.000000000 13.806407780 )
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Effective charges (d Force / dE) in cartesian axis without acoustic sum rule applied (asr)
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atom 1 Si Mean Z*: -0.07569
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Ex ( -0.07569 0.00000 0.00000 )
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Ey ( 0.00000 -0.07569 0.00000 )
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Ez ( -0.00000 0.00000 -0.07569 )
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atom 2 Si Mean Z*: -0.07569
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Ex ( -0.07569 0.00000 0.00000 )
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Ey ( -0.00000 -0.07569 0.00000 )
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Ez ( 0.00000 0.00000 -0.07569 )
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Effective charges Sum: Mean: -0.15137
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-0.15137 -0.00000 0.00000
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0.00000 -0.15137 0.00000
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0.00000 0.00000 -0.15137
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Effective charges (d Force / dE) in cartesian axis with asr applied:
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atom 1 Si Mean Z*: -0.00000
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E*x ( -0.00000 -0.00000 0.00000 )
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E*y ( 0.00000 0.00000 0.00000 )
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E*z ( -0.00000 0.00000 -0.00000 )
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atom 2 Si Mean Z*: 0.00000
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E*x ( 0.00000 0.00000 0.00000 )
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E*y ( -0.00000 0.00000 0.00000 )
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E*z ( 0.00000 0.00000 0.00000 )
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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 : 0.8 secs av.it.: 5.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.898E-07
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iter # 2 total cpu time : 0.9 secs av.it.: 9.7
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thresh= 4.357E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.315E-09
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iter # 3 total cpu time : 1.1 secs av.it.: 9.5
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thresh= 5.758E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.335E-11
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iter # 4 total cpu time : 1.2 secs av.it.: 8.8
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thresh= 5.775E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.852E-14
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iter # 5 total cpu time : 1.3 secs av.it.: 9.5
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thresh= 1.689E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.691E-16
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iter # 6 total cpu time : 1.4 secs av.it.: 9.4
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thresh= 1.641E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.687E-18
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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 : 1.5 secs av.it.: 4.9
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.333E-07
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iter # 2 total cpu time : 1.6 secs av.it.: 9.3
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thresh= 3.651E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.771E-09
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iter # 3 total cpu time : 1.7 secs av.it.: 9.1
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thresh= 6.907E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.399E-11
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iter # 4 total cpu time : 1.8 secs av.it.: 8.8
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thresh= 6.632E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.631E-14
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iter # 5 total cpu time : 1.9 secs av.it.: 9.4
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thresh= 3.103E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.279E-15
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iter # 6 total cpu time : 2.0 secs av.it.: 9.1
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thresh= 3.576E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.847E-19
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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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( 13.806407780 0.000000000 -0.000000000 )
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( 0.000000000 13.806407780 0.000000000 )
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( -0.000000000 0.000000000 13.806407780 )
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Effective charges (d Force / dE) in cartesian axis without acoustic sum rule applied (asr)
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atom 1 Si Mean Z*: -0.07569
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Ex ( -0.07569 0.00000 0.00000 )
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Ey ( 0.00000 -0.07569 0.00000 )
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Ez ( -0.00000 0.00000 -0.07569 )
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atom 2 Si Mean Z*: -0.07569
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Ex ( -0.07569 0.00000 0.00000 )
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Ey ( -0.00000 -0.07569 0.00000 )
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Ez ( 0.00000 0.00000 -0.07569 )
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Effective charges Sum: Mean: -0.15137
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-0.15137 -0.00000 0.00000
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0.00000 -0.15137 0.00000
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0.00000 0.00000 -0.15137
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Effective charges (d Force / dE) in cartesian axis with asr applied:
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atom 1 Si Mean Z*: -0.00000
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E*x ( -0.00000 -0.00000 0.00000 )
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E*y ( 0.00000 0.00000 0.00000 )
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E*z ( -0.00000 0.00000 -0.00000 )
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atom 2 Si Mean Z*: 0.00000
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E*x ( 0.00000 0.00000 0.00000 )
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E*y ( -0.00000 0.00000 0.00000 )
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E*z ( 0.00000 0.00000 0.00000 )
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Effective charges (d P / du) in cartesian axis
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atom 1 Si
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Px ( -0.07568 -0.00000 0.00000 )
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Py ( 0.00000 -0.07568 -0.00000 )
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Pz ( -0.00000 0.00000 -0.07568 )
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atom 2 Si
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Px ( -0.07568 -0.00000 0.00000 )
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Py ( -0.00000 -0.07568 0.00000 )
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Pz ( 0.00000 0.00000 -0.07568 )
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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) = 0.126044 [THz] = 4.204389 [cm-1]
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freq ( 2) = 0.126044 [THz] = 4.204389 [cm-1]
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freq ( 3) = 0.126044 [THz] = 4.204389 [cm-1]
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freq ( 4) = 15.294227 [THz] = 510.160483 [cm-1]
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freq ( 5) = 15.294227 [THz] = 510.160483 [cm-1]
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freq ( 6) = 15.294227 [THz] = 510.160483 [cm-1]
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**************************************************************************
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Mode symmetry, O_h (m-3m) point group:
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freq ( 1- 3) = 4.2 [cm-1] --> T_1u G_15 G_4- I
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freq ( 4- 6) = 510.2 [cm-1] --> T_2g G_25' G_5+ R
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Calculation of q = 0.5000000 -0.5000000 0.5000000
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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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 126 126 48 1365 1365 322
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Max 127 127 49 1368 1368 323
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Sum 253 253 97 2733 2733 645
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Using Slab Decomposition
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Title:
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phonons of Si
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2000 a.u.
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unit-cell volume = 265.3020 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 18.0000 Ry
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charge density cutoff = 72.0000 Ry
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Exchange-correlation= PZ
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( 1 1 0 0 0 0 0)
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celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Si read from file:
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../../pseudo/Si.pz-vbc.UPF
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MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
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Pseudo is Norm-conserving, 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 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Si 4.00 28.08000 Si( 1.00)
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48 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 60
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0468750
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k( 2) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0000000
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k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0937500
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k( 4) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.0000000
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k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0937500
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k( 6) = ( 0.6250000 -0.3750000 1.1250000), wk = 0.0000000
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k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.0937500
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k( 8) = ( 0.6250000 -0.3750000 1.3750000), wk = 0.0000000
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k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0937500
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k( 10) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0000000
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k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.0937500
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k( 12) = ( 0.6250000 -0.1250000 1.1250000), wk = 0.0000000
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k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.0937500
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k( 14) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000
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k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0937500
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k( 16) = ( 0.6250000 0.1250000 1.1250000), wk = 0.0000000
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k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0468750
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k( 18) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0000000
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k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.0937500
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k( 20) = ( 0.8750000 -0.1250000 1.1250000), wk = 0.0000000
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k( 21) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0156250
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k( 22) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0000000
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k( 23) = ( -0.1250000 0.1250000 -0.3750000), wk = 0.0468750
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k( 24) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0000000
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k( 25) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0468750
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k( 26) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000
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k( 27) = ( -0.1250000 0.1250000 -0.6250000), wk = 0.0468750
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k( 28) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0000000
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k( 29) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0468750
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k( 30) = ( 1.1250000 -0.3750000 0.3750000), wk = 0.0000000
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k( 31) = ( -0.1250000 0.1250000 -0.8750000), wk = 0.0468750
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k( 32) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0000000
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k( 33) = ( 0.8750000 0.1250000 -0.1250000), wk = 0.0468750
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k( 34) = ( 1.3750000 -0.3750000 0.3750000), wk = 0.0000000
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k( 35) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0468750
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k( 36) = ( 0.8750000 -0.8750000 0.3750000), wk = 0.0000000
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k( 37) = ( -0.1250000 0.3750000 -0.3750000), wk = 0.0468750
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k( 38) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0000000
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k( 39) = ( 0.6250000 -0.3750000 -0.1250000), wk = 0.0937500
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k( 40) = ( 1.1250000 -0.8750000 0.3750000), wk = 0.0000000
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k( 41) = ( -0.1250000 0.3750000 -0.6250000), wk = 0.0937500
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k( 42) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0000000
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k( 43) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0937500
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k( 44) = ( 1.1250000 -0.1250000 0.3750000), wk = 0.0000000
|
|
k( 45) = ( 0.8750000 -0.3750000 -0.1250000), wk = 0.0937500
|
|
k( 46) = ( 1.3750000 -0.8750000 0.3750000), wk = 0.0000000
|
|
k( 47) = ( -0.1250000 0.3750000 -0.8750000), wk = 0.0937500
|
|
k( 48) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0000000
|
|
k( 49) = ( 0.8750000 0.3750000 -0.1250000), wk = 0.0937500
|
|
k( 50) = ( 1.3750000 -0.1250000 0.3750000), wk = 0.0000000
|
|
k( 51) = ( 0.6250000 -0.6250000 -0.1250000), wk = 0.0468750
|
|
k( 52) = ( 1.1250000 -1.1250000 0.3750000), wk = 0.0000000
|
|
k( 53) = ( -0.1250000 0.6250000 -0.6250000), wk = 0.0468750
|
|
k( 54) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0000000
|
|
k( 55) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0156250
|
|
k( 56) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000
|
|
k( 57) = ( -0.3750000 0.3750000 -0.6250000), wk = 0.0468750
|
|
k( 58) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0000000
|
|
k( 59) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0468750
|
|
k( 60) = ( 1.1250000 -0.1250000 0.1250000), wk = 0.0000000
|
|
|
|
Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20)
|
|
|
|
Estimated max dynamical RAM per process > 0.65 MB
|
|
|
|
Estimated total dynamical RAM > 1.29 MB
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/silicon.q_2/silicon.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.6
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev):
|
|
|
|
-5.6039 4.6467 5.9568 5.9568
|
|
|
|
k = 0.6250-0.3750 0.6250 ( 343 PWs) bands (ev):
|
|
|
|
-3.3347 -0.5842 3.9340 4.6556
|
|
|
|
k = 0.1250 0.1250 0.3750 ( 338 PWs) bands (ev):
|
|
|
|
-5.0584 3.0175 4.9012 4.9909
|
|
|
|
k = 0.6250-0.3750 0.8750 ( 340 PWs) bands (ev):
|
|
|
|
-3.5491 0.3750 2.8565 4.2745
|
|
|
|
k = 0.1250 0.1250 0.6250 ( 337 PWs) bands (ev):
|
|
|
|
-3.9883 1.3106 3.5165 3.9919
|
|
|
|
k = 0.6250-0.3750 1.1250 ( 340 PWs) bands (ev):
|
|
|
|
-3.5491 0.3750 2.8565 4.2745
|
|
|
|
k = 0.1250 0.1250 0.8750 ( 343 PWs) bands (ev):
|
|
|
|
-2.4615 -0.5936 2.7226 3.5069
|
|
|
|
k = 0.6250-0.3750 1.3750 ( 343 PWs) bands (ev):
|
|
|
|
-3.3347 -0.5842 3.9340 4.6556
|
|
|
|
k = 0.1250 0.3750 0.3750 ( 341 PWs) bands (ev):
|
|
|
|
-4.5395 1.5909 3.8905 5.4637
|
|
|
|
k = 0.6250-0.1250 0.8750 ( 347 PWs) bands (ev):
|
|
|
|
-2.2719 -0.7033 2.0783 3.2106
|
|
|
|
k = 0.1250 0.3750 0.6250 ( 340 PWs) bands (ev):
|
|
|
|
-3.5491 0.3750 2.8565 4.2745
|
|
|
|
k = 0.6250-0.1250 1.1250 ( 347 PWs) bands (ev):
|
|
|
|
-2.2719 -0.7033 2.0783 3.2106
|
|
|
|
k = 0.1250 0.3750 0.8750 ( 347 PWs) bands (ev):
|
|
|
|
-2.2719 -0.7033 2.0783 3.2106
|
|
|
|
k = 0.6250-0.1250 1.3750 ( 344 PWs) bands (ev):
|
|
|
|
-2.8220 -0.4390 2.1614 4.3230
|
|
|
|
k = 0.1250 0.6250 0.6250 ( 344 PWs) bands (ev):
|
|
|
|
-2.8220 -0.4390 2.1614 4.3230
|
|
|
|
k = 0.6250 0.1250 1.1250 ( 347 PWs) bands (ev):
|
|
|
|
-2.2719 -0.7033 2.0783 3.2106
|
|
|
|
k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev):
|
|
|
|
-4.0849 0.2304 5.1432 5.1432
|
|
|
|
k = 0.8750-0.1250 0.8750 ( 343 PWs) bands (ev):
|
|
|
|
-2.4615 -0.5936 2.7226 3.5069
|
|
|
|
k = 0.3750 0.3750 0.6250 ( 343 PWs) bands (ev):
|
|
|
|
-3.3347 -0.5842 3.9340 4.6556
|
|
|
|
k = 0.8750-0.1250 1.1250 ( 343 PWs) bands (ev):
|
|
|
|
-2.4615 -0.5936 2.7226 3.5069
|
|
|
|
k =-0.1250 0.1250-0.1250 ( 335 PWs) bands (ev):
|
|
|
|
-5.6039 4.6467 5.9568 5.9568
|
|
|
|
k = 0.3750-0.3750 0.3750 ( 350 PWs) bands (ev):
|
|
|
|
-4.0849 0.2304 5.1432 5.1432
|
|
|
|
k =-0.1250 0.1250-0.3750 ( 338 PWs) bands (ev):
|
|
|
|
-5.0584 3.0175 4.9012 4.9909
|
|
|
|
k = 0.3750-0.3750 0.1250 ( 341 PWs) bands (ev):
|
|
|
|
-4.5395 1.5909 3.8905 5.4637
|
|
|
|
k = 0.3750 0.1250-0.1250 ( 338 PWs) bands (ev):
|
|
|
|
-5.0584 3.0175 4.9012 4.9909
|
|
|
|
k = 0.8750-0.3750 0.3750 ( 344 PWs) bands (ev):
|
|
|
|
-2.8220 -0.4390 2.1614 4.3230
|
|
|
|
k =-0.1250 0.1250-0.6250 ( 337 PWs) bands (ev):
|
|
|
|
-3.9883 1.3106 3.5165 3.9919
|
|
|
|
k = 0.3750-0.3750-0.1250 ( 341 PWs) bands (ev):
|
|
|
|
-4.5395 1.5909 3.8905 5.4637
|
|
|
|
k = 0.6250 0.1250-0.1250 ( 337 PWs) bands (ev):
|
|
|
|
-3.9883 1.3106 3.5165 3.9919
|
|
|
|
k = 1.1250-0.3750 0.3750 ( 344 PWs) bands (ev):
|
|
|
|
-2.8220 -0.4390 2.1614 4.3230
|
|
|
|
k =-0.1250 0.1250-0.8750 ( 343 PWs) bands (ev):
|
|
|
|
-2.4615 -0.5936 2.7226 3.5069
|
|
|
|
k = 0.3750-0.3750-0.3750 ( 350 PWs) bands (ev):
|
|
|
|
-4.0849 0.2304 5.1432 5.1432
|
|
|
|
k = 0.8750 0.1250-0.1250 ( 343 PWs) bands (ev):
|
|
|
|
-2.4615 -0.5936 2.7226 3.5069
|
|
|
|
k = 1.3750-0.3750 0.3750 ( 343 PWs) bands (ev):
|
|
|
|
-3.3347 -0.5842 3.9340 4.6556
|
|
|
|
k = 0.3750-0.3750-0.1250 ( 341 PWs) bands (ev):
|
|
|
|
-4.5395 1.5909 3.8905 5.4637
|
|
|
|
k = 0.8750-0.8750 0.3750 ( 337 PWs) bands (ev):
|
|
|
|
-3.9883 1.3106 3.5165 3.9919
|
|
|
|
k =-0.1250 0.3750-0.3750 ( 341 PWs) bands (ev):
|
|
|
|
-4.5395 1.5909 3.8905 5.4637
|
|
|
|
k = 0.3750-0.1250 0.1250 ( 338 PWs) bands (ev):
|
|
|
|
-5.0584 3.0175 4.9012 4.9909
|
|
|
|
k = 0.6250-0.3750-0.1250 ( 340 PWs) bands (ev):
|
|
|
|
-3.5491 0.3750 2.8565 4.2745
|
|
|
|
k = 1.1250-0.8750 0.3750 ( 337 PWs) bands (ev):
|
|
|
|
-3.9883 1.3106 3.5165 3.9919
|
|
|
|
k =-0.1250 0.3750-0.6250 ( 340 PWs) bands (ev):
|
|
|
|
-3.5491 0.3750 2.8565 4.2745
|
|
|
|
k = 0.3750-0.1250-0.1250 ( 338 PWs) bands (ev):
|
|
|
|
-5.0584 3.0175 4.9012 4.9909
|
|
|
|
k = 0.6250 0.3750-0.1250 ( 340 PWs) bands (ev):
|
|
|
|
-3.5491 0.3750 2.8565 4.2745
|
|
|
|
k = 1.1250-0.1250 0.3750 ( 347 PWs) bands (ev):
|
|
|
|
-2.2719 -0.7033 2.0783 3.2106
|
|
|
|
k = 0.8750-0.3750-0.1250 ( 347 PWs) bands (ev):
|
|
|
|
-2.2719 -0.7033 2.0783 3.2106
|
|
|
|
k = 1.3750-0.8750 0.3750 ( 340 PWs) bands (ev):
|
|
|
|
-3.5491 0.3750 2.8565 4.2745
|
|
|
|
k =-0.1250 0.3750-0.8750 ( 347 PWs) bands (ev):
|
|
|
|
-2.2719 -0.7033 2.0783 3.2106
|
|
|
|
k = 0.3750-0.1250-0.3750 ( 341 PWs) bands (ev):
|
|
|
|
-4.5395 1.5909 3.8905 5.4637
|
|
|
|
k = 0.8750 0.3750-0.1250 ( 347 PWs) bands (ev):
|
|
|
|
-2.2719 -0.7033 2.0783 3.2106
|
|
|
|
k = 1.3750-0.1250 0.3750 ( 340 PWs) bands (ev):
|
|
|
|
-3.5491 0.3750 2.8565 4.2745
|
|
|
|
k = 0.6250-0.6250-0.1250 ( 344 PWs) bands (ev):
|
|
|
|
-2.8220 -0.4390 2.1614 4.3230
|
|
|
|
k = 1.1250-1.1250 0.3750 ( 337 PWs) bands (ev):
|
|
|
|
-3.9883 1.3106 3.5165 3.9919
|
|
|
|
k =-0.1250 0.6250-0.6250 ( 344 PWs) bands (ev):
|
|
|
|
-2.8220 -0.4390 2.1614 4.3230
|
|
|
|
k = 0.3750 0.1250-0.1250 ( 338 PWs) bands (ev):
|
|
|
|
-5.0584 3.0175 4.9012 4.9909
|
|
|
|
k =-0.3750 0.3750-0.3750 ( 350 PWs) bands (ev):
|
|
|
|
-4.0849 0.2304 5.1432 5.1432
|
|
|
|
k = 0.1250-0.1250 0.1250 ( 335 PWs) bands (ev):
|
|
|
|
-5.6039 4.6467 5.9568 5.9568
|
|
|
|
k =-0.3750 0.3750-0.6250 ( 343 PWs) bands (ev):
|
|
|
|
-3.3347 -0.5842 3.9340 4.6556
|
|
|
|
k = 0.1250-0.1250-0.1250 ( 335 PWs) bands (ev):
|
|
|
|
-5.6039 4.6467 5.9568 5.9568
|
|
|
|
k = 0.6250 0.3750-0.3750 ( 343 PWs) bands (ev):
|
|
|
|
-3.3347 -0.5842 3.9340 4.6556
|
|
|
|
k = 1.1250-0.1250 0.1250 ( 343 PWs) bands (ev):
|
|
|
|
-2.4615 -0.5936 2.7226 3.5069
|
|
|
|
highest occupied level (ev): 5.9568
|
|
|
|
Writing config to output data dir ./_ph0/silicon.q_2/silicon.save/
|
|
|
|
phonons of Si
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2000 a.u.
|
|
unit-cell volume = 265.3020 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 18.0000 Ry
|
|
charge density cut-off = 72.0000 Ry
|
|
convergence threshold = 1.0E-16
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Si 28.0800 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 Si 28.0800 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.5000000 -0.5000000 0.5000000 )
|
|
|
|
13 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 189.7462 ( 1365 G-vectors) FFT grid: ( 20, 20, 20)
|
|
number of k points= 60
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
../../pseudo/Si.pz-vbc.UPF
|
|
MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 431 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
|
|
Atomic displacements:
|
|
There are 4 irreducible representations
|
|
|
|
Representation 1 1 modes - To be done
|
|
|
|
Representation 2 1 modes - To be done
|
|
|
|
Representation 3 2 modes - To be done
|
|
|
|
Representation 4 2 modes - To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 2.02s CPU 2.22s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 2.3 secs av.it.: 5.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.372E-05
|
|
|
|
iter # 2 total cpu time : 2.4 secs av.it.: 7.9
|
|
thresh= 4.870E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.992E-05
|
|
|
|
iter # 3 total cpu time : 2.4 secs av.it.: 7.2
|
|
thresh= 4.463E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.976E-09
|
|
|
|
iter # 4 total cpu time : 2.5 secs av.it.: 7.5
|
|
thresh= 4.445E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.766E-11
|
|
|
|
iter # 5 total cpu time : 2.6 secs av.it.: 7.4
|
|
thresh= 6.137E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.197E-13
|
|
|
|
iter # 6 total cpu time : 2.7 secs av.it.: 7.3
|
|
thresh= 5.654E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.733E-15
|
|
|
|
iter # 7 total cpu time : 2.8 secs av.it.: 7.5
|
|
thresh= 5.228E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.696E-18
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 2.8 secs av.it.: 5.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.935E-04
|
|
|
|
iter # 2 total cpu time : 2.9 secs av.it.: 8.0
|
|
thresh= 1.984E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.262E-03
|
|
|
|
iter # 3 total cpu time : 3.0 secs av.it.: 7.1
|
|
thresh= 3.552E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.708E-08
|
|
|
|
iter # 4 total cpu time : 3.1 secs av.it.: 8.0
|
|
thresh= 1.926E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.545E-10
|
|
|
|
iter # 5 total cpu time : 3.2 secs av.it.: 8.1
|
|
thresh= 2.923E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.842E-11
|
|
|
|
iter # 6 total cpu time : 3.2 secs av.it.: 7.4
|
|
thresh= 8.272E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.092E-14
|
|
|
|
iter # 7 total cpu time : 3.3 secs av.it.: 7.9
|
|
thresh= 2.845E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.113E-15
|
|
|
|
iter # 8 total cpu time : 3.4 secs av.it.: 7.7
|
|
thresh= 6.414E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.062E-16
|
|
|
|
iter # 9 total cpu time : 3.5 secs av.it.: 7.6
|
|
thresh= 1.750E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.739E-19
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 modes # 3 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 3.6 secs av.it.: 5.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.143E-06
|
|
|
|
iter # 2 total cpu time : 3.8 secs av.it.: 9.3
|
|
thresh= 1.069E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.455E-08
|
|
|
|
iter # 3 total cpu time : 4.0 secs av.it.: 9.1
|
|
thresh= 3.075E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.112E-10
|
|
|
|
iter # 4 total cpu time : 4.2 secs av.it.: 8.5
|
|
thresh= 1.055E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.035E-13
|
|
|
|
iter # 5 total cpu time : 4.3 secs av.it.: 8.9
|
|
thresh= 6.352E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.838E-15
|
|
|
|
iter # 6 total cpu time : 4.5 secs av.it.: 9.1
|
|
thresh= 4.288E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.366E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 modes # 5 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 4.7 secs av.it.: 4.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.310E-07
|
|
|
|
iter # 2 total cpu time : 4.8 secs av.it.: 9.1
|
|
thresh= 3.620E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.397E-09
|
|
|
|
iter # 3 total cpu time : 5.0 secs av.it.: 9.0
|
|
thresh= 4.896E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.866E-11
|
|
|
|
iter # 4 total cpu time : 5.2 secs av.it.: 8.5
|
|
thresh= 8.869E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.334E-13
|
|
|
|
iter # 5 total cpu time : 5.4 secs av.it.: 9.1
|
|
thresh= 3.653E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.813E-15
|
|
|
|
iter # 6 total cpu time : 5.6 secs av.it.: 9.3
|
|
thresh= 4.258E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.084E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 4
|
|
List of q in the star:
|
|
1 0.500000000 -0.500000000 0.500000000
|
|
2 0.500000000 0.500000000 -0.500000000
|
|
3 -0.500000000 -0.500000000 -0.500000000
|
|
4 0.500000000 -0.500000000 -0.500000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.500000000 -0.500000000 0.500000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 3.202540 [THz] = 106.825223 [cm-1]
|
|
freq ( 2) = 3.202540 [THz] = 106.825223 [cm-1]
|
|
freq ( 3) = 11.185263 [THz] = 373.100219 [cm-1]
|
|
freq ( 4) = 12.323188 [THz] = 411.057311 [cm-1]
|
|
freq ( 5) = 14.595300 [THz] = 486.846813 [cm-1]
|
|
freq ( 6) = 14.595300 [THz] = 486.846813 [cm-1]
|
|
**************************************************************************
|
|
|
|
init_run : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
electrons : 0.22s CPU 0.23s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
hinit0 : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.22s CPU 0.23s WALL ( 1 calls)
|
|
v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.02s CPU 0.02s WALL ( 1500 calls)
|
|
init_us_2:cp : 0.02s CPU 0.02s WALL ( 1500 calls)
|
|
cegterg : 0.19s CPU 0.20s WALL ( 60 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.02s CPU 0.02s WALL ( 758 calls)
|
|
h_psi : 3.52s CPU 3.84s WALL ( 17790 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 698 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.10s CPU 0.11s WALL ( 17790 calls)
|
|
vloc_psi : 3.33s CPU 3.63s WALL ( 17790 calls)
|
|
add_vuspsi : 0.06s CPU 0.07s WALL ( 17790 calls)
|
|
|
|
General routines
|
|
calbec : 0.18s CPU 0.20s WALL ( 36152 calls)
|
|
fft : 0.02s CPU 0.02s WALL ( 290 calls)
|
|
ffts : 0.01s CPU 0.01s WALL ( 336 calls)
|
|
fftw : 3.78s CPU 4.12s WALL ( 156640 calls)
|
|
davcio : 0.04s CPU 0.05s WALL ( 8566 calls)
|
|
|
|
Parallel routines
|
|
|
|
PHONON : 5.14s CPU 5.58s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
phq_init : 0.01s CPU 0.01s WALL ( 2 calls)
|
|
|
|
phq_init : 0.01s CPU 0.01s WALL ( 2 calls)
|
|
init_vloc : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
init_us_1 : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
init_us_2 : 0.02s CPU 0.02s WALL ( 1500 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
phqscf : 4.20s CPU 4.56s WALL ( 2 calls)
|
|
dynmatrix : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
|
|
phqscf : 4.20s CPU 4.56s WALL ( 2 calls)
|
|
solve_linter : 4.19s CPU 4.54s WALL ( 6 calls)
|
|
drhodv : 0.01s CPU 0.01s WALL ( 6 calls)
|
|
|
|
dynmat0 : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
dynmat_us : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
d2ionq : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
|
|
dynmat_us : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
|
|
phqscf : 4.20s CPU 4.56s WALL ( 2 calls)
|
|
solve_linter : 4.19s CPU 4.54s WALL ( 6 calls)
|
|
|
|
solve_linter : 4.19s CPU 4.54s WALL ( 6 calls)
|
|
dvqpsi_us : 0.09s CPU 0.10s WALL ( 300 calls)
|
|
sth_kernel : 4.32s CPU 4.71s WALL ( 46 calls)
|
|
apply_dpot_b : 0.32s CPU 0.35s WALL ( 1470 calls)
|
|
ortho : 0.01s CPU 0.01s WALL ( 1770 calls)
|
|
cgsolve : 3.68s CPU 4.02s WALL ( 1770 calls)
|
|
incdrhoscf : 0.38s CPU 0.42s WALL ( 1740 calls)
|
|
dv_of_drho : 0.02s CPU 0.02s WALL ( 94 calls)
|
|
mix_pot : 0.02s CPU 0.02s WALL ( 46 calls)
|
|
psymdvscf : 0.20s CPU 0.20s WALL ( 40 calls)
|
|
|
|
dvqpsi_us : 0.09s CPU 0.10s WALL ( 300 calls)
|
|
dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 300 calls)
|
|
|
|
cgsolve : 3.68s CPU 4.02s WALL ( 1770 calls)
|
|
ch_psi : 3.58s CPU 3.90s WALL ( 16972 calls)
|
|
|
|
ch_psi : 3.58s CPU 3.90s WALL ( 16972 calls)
|
|
h_psi : 3.52s CPU 3.84s WALL ( 17790 calls)
|
|
last : 0.19s CPU 0.21s WALL ( 16972 calls)
|
|
|
|
h_psi : 3.52s CPU 3.84s WALL ( 17790 calls)
|
|
add_vuspsi : 0.06s CPU 0.07s WALL ( 17790 calls)
|
|
|
|
incdrhoscf : 0.38s CPU 0.42s WALL ( 1740 calls)
|
|
|
|
|
|
General routines
|
|
calbec : 0.18s CPU 0.20s WALL ( 36152 calls)
|
|
fft : 0.02s CPU 0.02s WALL ( 290 calls)
|
|
ffts : 0.01s CPU 0.01s WALL ( 336 calls)
|
|
fftw : 3.78s CPU 4.12s WALL ( 156640 calls)
|
|
davcio : 0.04s CPU 0.05s WALL ( 8566 calls)
|
|
write_rec : 0.01s CPU 0.01s WALL ( 52 calls)
|
|
|
|
|
|
PHONON : 5.14s CPU 5.58s WALL
|
|
|
|
|
|
This run was terminated on: 13:41:54 12Nov2021
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|