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quantum-espresso/PHonon/examples/example16/reference/graphite.rvv10.phG.out

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Program PHONON v.6.4.1 starts on 20Sep2019 at 16:13:11
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Reading data from directory:
/benchmarks/tempdir/graphite.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation= RVV10
( 1 4 13 4 3 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 65 46 15 2276 1235 259
Max 67 47 16 2279 1237 264
Sum 265 187 61 9111 4943 1045
---------------------------------------------------------------------------------
Carrying out rVV10 run using the following parameters:
Nqs = 20 Nr_points = 1024 r_max = 100.000
b_value = 6.30000 beta = 0.00901
q_mesh = 0.00010000 0.00030000 0.00058939 0.00100810
0.00161396 0.00249058 0.00375900 0.00559430
0.00824984 0.01209221 0.01765183 0.02569619
0.03733578 0.05417739 0.07854596 0.11380545
0.16482331 0.23864234 0.34545298 0.50000000
Gradients computed in Reciprocal space
---------------------------------------------------------------------------------
Calculation of q = 0.0000000 0.0000000 0.0000000
phonons of graphite
bravais-lattice index = 4
lattice parameter (alat) = 4.6463 a.u.
unit-cell volume = 224.3370 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 1
kinetic-energy cut-off = 30.0000 Ry
charge density cut-off = 180.0000 Ry
convergence threshold = 1.0E-18
beta = 0.7000
number of iterations used = 4
Exchange-correlation= RVV10
( 1 4 13 4 3 0 0)
celldm(1)= 4.64630 celldm(2)= 0.00000 celldm(3)= 2.58254
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( -0.5000 0.8660 0.0000 )
a(3) = ( 0.0000 0.0000 2.5825 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.0000 0.5774 0.0000 )
b(2) = ( 0.0000 1.1547 0.0000 )
b(3) = ( 0.0000 0.0000 0.3872 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 C 12.0107 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 C 12.0107 tau( 2) = ( -0.00000 0.57735 0.00000 )
3 C 12.0107 tau( 3) = ( 0.00000 0.00000 1.29127 )
4 C 12.0107 tau( 4) = ( 0.50000 0.28868 1.29127 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
25 Sym.Ops. (with q -> -q+G )
G cutoff = 98.4301 ( 2279 G-vectors) FFT grid: ( 20, 20, 54)
G cutoff = 65.6201 ( 1236 G-vectors) smooth grid: ( 18, 18, 48)
number of k points= 6
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.2165064 0.0968038), wk = 0.2500000
k( 2) = ( 0.1250000 0.5051815 0.0968038), wk = 0.5000000
k( 3) = ( 0.1250000 -0.3608439 0.0968038), wk = 0.5000000
k( 4) = ( 0.1250000 -0.0721688 0.0968038), wk = 0.2500000
k( 5) = ( 0.3750000 0.6495191 0.0968038), wk = 0.2500000
k( 6) = ( 0.3750000 -0.2165064 0.0968038), wk = 0.2500000
PseudoPot. # 1 for C read from file:
/benchmarks/pseudo/C.pbe-rrkjus.UPF
MD5 check sum: c9ac5a99bc85b198593446162950cd17
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 627 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
Mode symmetry, D_6h(6/mmm) point group:
Atomic displacements:
There are 8 irreducible representations
Representation 1 1 modes -B_1g To be done
Representation 2 1 modes -B_1g To be done
Representation 3 2 modes -E_2g To be done
Representation 4 2 modes -E_2g To be done
Representation 5 1 modes -A_2u To be done
Representation 6 1 modes -A_2u To be done
Representation 7 2 modes -E_1u To be done
Representation 8 2 modes -E_1u To be done
Alpha used in Ewald sum = 1.8000
PHONON : 1.97s CPU 2.09s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 2.2 secs av.it.: 5.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.130E-04
iter # 2 total cpu time : 2.4 secs av.it.: 7.3
thresh= 1.460E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.996E-04
iter # 3 total cpu time : 2.6 secs av.it.: 6.3
thresh= 1.731E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.430E-08
iter # 4 total cpu time : 2.7 secs av.it.: 7.0
thresh= 1.559E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.305E-10
iter # 5 total cpu time : 2.9 secs av.it.: 6.3
thresh= 1.518E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.155E-11
iter # 6 total cpu time : 3.0 secs av.it.: 6.7
thresh= 3.398E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.259E-14
iter # 7 total cpu time : 3.2 secs av.it.: 7.3
thresh= 1.805E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.182E-16
iter # 8 total cpu time : 3.4 secs av.it.: 7.0
thresh= 2.045E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.430E-18
iter # 9 total cpu time : 3.6 secs av.it.: 6.8
thresh= 1.196E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.364E-20
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 3.7 secs av.it.: 5.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.139E-04
iter # 2 total cpu time : 3.9 secs av.it.: 7.0
thresh= 1.462E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.003E-04
iter # 3 total cpu time : 4.1 secs av.it.: 6.3
thresh= 1.733E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.050E-08
iter # 4 total cpu time : 4.3 secs av.it.: 7.0
thresh= 1.432E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.209E-10
iter # 5 total cpu time : 4.5 secs av.it.: 6.2
thresh= 1.486E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.121E-11
iter # 6 total cpu time : 4.6 secs av.it.: 6.7
thresh= 3.348E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.377E-14
iter # 7 total cpu time : 4.8 secs av.it.: 7.3
thresh= 1.542E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.006E-16
iter # 8 total cpu time : 5.0 secs av.it.: 6.8
thresh= 2.002E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.293E-18
iter # 9 total cpu time : 5.1 secs av.it.: 6.3
thresh= 1.514E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.564E-20
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 5.4 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.560E-07
iter # 2 total cpu time : 5.7 secs av.it.: 9.0
thresh= 5.059E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.819E-09
iter # 3 total cpu time : 6.0 secs av.it.: 8.2
thresh= 5.309E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.701E-10
iter # 4 total cpu time : 6.3 secs av.it.: 7.3
thresh= 1.304E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.211E-13
iter # 5 total cpu time : 6.8 secs av.it.: 8.1
thresh= 3.480E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.664E-15
iter # 6 total cpu time : 7.1 secs av.it.: 7.9
thresh= 8.164E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.419E-18
iter # 7 total cpu time : 7.4 secs av.it.: 7.4
thresh= 2.724E-10 alpha_mix = 0.700 |ddv_scf|^2 = 7.084E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 7.7 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.601E-07
iter # 2 total cpu time : 8.1 secs av.it.: 9.0
thresh= 5.100E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.451E-09
iter # 3 total cpu time : 8.5 secs av.it.: 8.3
thresh= 4.951E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.486E-10
iter # 4 total cpu time : 8.9 secs av.it.: 7.2
thresh= 1.219E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.811E-14
iter # 5 total cpu time : 9.2 secs av.it.: 8.2
thresh= 3.132E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.392E-15
iter # 6 total cpu time : 9.5 secs av.it.: 7.7
thresh= 7.343E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.814E-18
iter # 7 total cpu time : 9.8 secs av.it.: 7.5
thresh= 2.610E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.401E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 7
Self-consistent Calculation
iter # 1 total cpu time : 10.0 secs av.it.: 4.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.627E-06
iter # 2 total cpu time : 10.2 secs av.it.: 7.3
thresh= 2.574E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.888E-07
iter # 3 total cpu time : 10.3 secs av.it.: 7.3
thresh= 6.235E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.933E-09
iter # 4 total cpu time : 10.5 secs av.it.: 6.8
thresh= 4.396E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.445E-11
iter # 5 total cpu time : 10.7 secs av.it.: 6.8
thresh= 3.801E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.133E-13
iter # 6 total cpu time : 10.8 secs av.it.: 6.0
thresh= 3.366E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.334E-15
iter # 7 total cpu time : 11.0 secs av.it.: 6.3
thresh= 3.653E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.661E-17
iter # 8 total cpu time : 11.1 secs av.it.: 6.3
thresh= 4.075E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.104E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 8
Self-consistent Calculation
iter # 1 total cpu time : 11.3 secs av.it.: 4.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.643E-06
iter # 2 total cpu time : 11.5 secs av.it.: 7.3
thresh= 2.577E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.787E-07
iter # 3 total cpu time : 11.6 secs av.it.: 7.3
thresh= 6.154E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.886E-09
iter # 4 total cpu time : 11.8 secs av.it.: 6.5
thresh= 5.372E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.083E-11
iter # 5 total cpu time : 12.0 secs av.it.: 7.0
thresh= 4.564E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.557E-13
iter # 6 total cpu time : 12.1 secs av.it.: 5.7
thresh= 6.751E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.650E-16
iter # 7 total cpu time : 12.3 secs av.it.: 6.7
thresh= 3.106E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.981E-17
iter # 8 total cpu time : 12.5 secs av.it.: 6.5
thresh= 5.460E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.227E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 7 modes # 9 10
Self-consistent Calculation
iter # 1 total cpu time : 12.9 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.558E-07
iter # 2 total cpu time : 13.2 secs av.it.: 9.0
thresh= 5.058E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.516E-09
iter # 3 total cpu time : 13.5 secs av.it.: 8.5
thresh= 5.016E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.484E-10
iter # 4 total cpu time : 13.8 secs av.it.: 7.2
thresh= 1.218E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.025E-13
iter # 5 total cpu time : 14.1 secs av.it.: 8.2
thresh= 3.201E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.634E-15
iter # 6 total cpu time : 14.4 secs av.it.: 7.8
thresh= 7.506E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.657E-18
iter # 7 total cpu time : 14.7 secs av.it.: 7.6
thresh= 2.580E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.432E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 8 modes # 11 12
Self-consistent Calculation
iter # 1 total cpu time : 15.0 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.588E-07
iter # 2 total cpu time : 15.3 secs av.it.: 9.0
thresh= 5.087E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.727E-09
iter # 3 total cpu time : 15.6 secs av.it.: 8.3
thresh= 5.222E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.666E-10
iter # 4 total cpu time : 15.9 secs av.it.: 7.1
thresh= 1.291E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.078E-13
iter # 5 total cpu time : 16.2 secs av.it.: 8.2
thresh= 3.283E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.902E-15
iter # 6 total cpu time : 16.5 secs av.it.: 7.9
thresh= 7.682E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.076E-18
iter # 7 total cpu time : 16.7 secs av.it.: 7.3
thresh= 2.660E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.569E-19
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
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = -5.577765 [THz] = -186.054220 [cm-1]
freq ( 2) = 1.837718 [THz] = 61.299665 [cm-1]
freq ( 3) = 3.918563 [THz] = 130.709184 [cm-1]
freq ( 4) = 3.918563 [THz] = 130.709184 [cm-1]
freq ( 5) = 4.315484 [THz] = 143.949063 [cm-1]
freq ( 6) = 4.315484 [THz] = 143.949063 [cm-1]
freq ( 7) = 25.192073 [THz] = 840.317097 [cm-1]
freq ( 8) = 25.442548 [THz] = 848.672042 [cm-1]
freq ( 9) = 47.201732 [THz] = 1574.480289 [cm-1]
freq ( 10) = 47.201732 [THz] = 1574.480289 [cm-1]
freq ( 11) = 47.675111 [THz] = 1590.270519 [cm-1]
freq ( 12) = 47.675111 [THz] = 1590.270519 [cm-1]
**************************************************************************
Mode symmetry, D_6h(6/mmm) point group:
freq ( 1 - 1) = -186.1 [cm-1] --> A_2u I
freq ( 2 - 2) = 61.3 [cm-1] --> B_1g
freq ( 3 - 4) = 130.7 [cm-1] --> E_1u I
freq ( 5 - 6) = 143.9 [cm-1] --> E_2g R
freq ( 7 - 7) = 840.3 [cm-1] --> B_1g
freq ( 8 - 8) = 848.7 [cm-1] --> A_2u I
freq ( 9 - 10) = 1574.5 [cm-1] --> E_2g R
freq ( 11 - 12) = 1590.3 [cm-1] --> E_1u I
PHONON : 13.89s CPU 16.82s WALL
INITIALIZATION:
phq_setup : 0.01s CPU 0.02s WALL ( 1 calls)
phq_init : 0.14s CPU 0.16s WALL ( 1 calls)
phq_init : 0.14s CPU 0.16s WALL ( 1 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls)
newd : 0.00s CPU 0.00s WALL ( 1 calls)
dvanqq : 0.04s CPU 0.04s WALL ( 1 calls)
drho : 0.08s CPU 0.08s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.01s CPU 0.03s WALL ( 1 calls)
phqscf : 11.92s CPU 14.68s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.02s WALL ( 1 calls)
phqscf : 11.92s CPU 14.68s WALL ( 1 calls)
solve_linter : 11.88s CPU 14.52s WALL ( 8 calls)
drhodv : 0.02s CPU 0.03s WALL ( 8 calls)
dynmat0 : 0.01s CPU 0.03s WALL ( 1 calls)
dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls)
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 11.92s CPU 14.68s WALL ( 1 calls)
solve_linter : 11.88s CPU 14.52s WALL ( 8 calls)
solve_linter : 11.88s CPU 14.52s WALL ( 8 calls)
dvqpsi_us : 0.08s CPU 0.09s WALL ( 72 calls)
ortho : 0.07s CPU 0.08s WALL ( 540 calls)
cgsolve : 4.04s CPU 4.48s WALL ( 540 calls)
incdrhoscf : 0.46s CPU 0.51s WALL ( 540 calls)
addusddens : 0.25s CPU 0.26s WALL ( 70 calls)
vpsifft : 0.35s CPU 0.40s WALL ( 468 calls)
dv_of_drho : 4.39s CPU 5.14s WALL ( 90 calls)
mix_pot : 0.08s CPU 0.53s WALL ( 62 calls)
psymdvscf : 1.71s CPU 1.76s WALL ( 62 calls)
newdq : 0.27s CPU 0.29s WALL ( 62 calls)
adddvscf : 0.02s CPU 0.02s WALL ( 468 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 8 calls)
dvqpsi_us : 0.08s CPU 0.09s WALL ( 72 calls)
dvqpsi_us_on : 0.02s CPU 0.02s WALL ( 72 calls)
cgsolve : 4.04s CPU 4.48s WALL ( 540 calls)
ch_psi : 3.91s CPU 4.34s WALL ( 4974 calls)
ch_psi : 3.91s CPU 4.34s WALL ( 4974 calls)
h_psi : 3.17s CPU 3.52s WALL ( 4974 calls)
last : 0.54s CPU 0.60s WALL ( 4974 calls)
h_psi : 3.17s CPU 3.52s WALL ( 4974 calls)
add_vuspsi : 0.14s CPU 0.16s WALL ( 4974 calls)
incdrhoscf : 0.46s CPU 0.51s WALL ( 540 calls)
addusdbec : 0.03s CPU 0.04s WALL ( 612 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 8 calls)
General routines
calbec : 0.47s CPU 0.53s WALL ( 11448 calls)
fft : 1.58s CPU 1.78s WALL ( 9901 calls)
ffts : 0.03s CPU 0.03s WALL ( 373 calls)
fftw : 3.21s CPU 3.58s WALL ( 83674 calls)
davcio : 0.05s CPU 0.11s WALL ( 2686 calls)
write_rec : 0.06s CPU 0.96s WALL ( 70 calls)
PHONON : 13.89s CPU 16.82s WALL
This run was terminated on: 16:13:28 20Sep2019
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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