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

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Program PHONON v.6.4.1 starts on 20Sep2019 at 16: 9:34
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= VDW-DF
( 1 4 4 0 1 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
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% %
% You are using vdW-DF, which was implemented by the Thonhauser group. %
% Please cite the following two papers that made this development %
% possible and the two reviews that describe the various versions: %
% %
% T. Thonhauser et al., PRL 115, 136402 (2015). %
% T. Thonhauser et al., PRB 76, 125112 (2007). %
% K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). %
% D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
% %
% %
% If you are calculating the stress with vdW-DF, please also cite: %
% %
% R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). %
% %
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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= VDW-DF
( 1 4 4 0 1 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 : 25.66s CPU 25.79s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 25.9 secs av.it.: 5.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.007E-04
iter # 2 total cpu time : 26.1 secs av.it.: 7.2
thresh= 1.417E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.599E-04
iter # 3 total cpu time : 26.2 secs av.it.: 6.3
thresh= 1.612E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.305E-08
iter # 4 total cpu time : 26.4 secs av.it.: 7.2
thresh= 1.142E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.246E-10
iter # 5 total cpu time : 26.5 secs av.it.: 6.3
thresh= 1.802E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.068E-11
iter # 6 total cpu time : 26.7 secs av.it.: 7.0
thresh= 3.268E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.288E-13
iter # 7 total cpu time : 26.9 secs av.it.: 6.8
thresh= 3.589E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.514E-15
iter # 8 total cpu time : 27.0 secs av.it.: 6.7
thresh= 7.426E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.525E-17
iter # 9 total cpu time : 27.2 secs av.it.: 6.7
thresh= 3.905E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.820E-18
iter # 10 total cpu time : 27.4 secs av.it.: 6.8
thresh= 1.349E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.971E-20
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 27.6 secs av.it.: 5.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.012E-04
iter # 2 total cpu time : 27.8 secs av.it.: 7.0
thresh= 1.418E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.604E-04
iter # 3 total cpu time : 28.0 secs av.it.: 6.3
thresh= 1.614E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.128E-08
iter # 4 total cpu time : 28.2 secs av.it.: 7.0
thresh= 1.062E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.947E-10
iter # 5 total cpu time : 28.4 secs av.it.: 6.5
thresh= 1.717E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.346E-12
iter # 6 total cpu time : 28.6 secs av.it.: 6.8
thresh= 3.057E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.321E-13
iter # 7 total cpu time : 28.7 secs av.it.: 7.0
thresh= 3.635E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.932E-15
iter # 8 total cpu time : 28.9 secs av.it.: 6.7
thresh= 7.702E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.709E-17
iter # 9 total cpu time : 29.1 secs av.it.: 6.7
thresh= 4.133E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.989E-18
iter # 10 total cpu time : 29.2 secs av.it.: 6.5
thresh= 1.410E-10 alpha_mix = 0.700 |ddv_scf|^2 = 7.579E-20
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 29.5 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.745E-07
iter # 2 total cpu time : 29.7 secs av.it.: 9.0
thresh= 5.239E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.199E-09
iter # 3 total cpu time : 30.0 secs av.it.: 8.1
thresh= 7.873E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.727E-10
iter # 4 total cpu time : 30.3 secs av.it.: 7.4
thresh= 1.931E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.956E-13
iter # 5 total cpu time : 30.7 secs av.it.: 7.8
thresh= 8.920E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.844E-14
iter # 6 total cpu time : 31.0 secs av.it.: 7.7
thresh= 1.961E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.702E-16
iter # 7 total cpu time : 31.2 secs av.it.: 7.0
thresh= 1.305E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.502E-17
iter # 8 total cpu time : 31.5 secs av.it.: 7.2
thresh= 3.875E-10 alpha_mix = 0.700 |ddv_scf|^2 = 7.150E-20
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 31.8 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.683E-07
iter # 2 total cpu time : 32.1 secs av.it.: 9.0
thresh= 5.180E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.892E-09
iter # 3 total cpu time : 32.4 secs av.it.: 8.2
thresh= 6.994E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.076E-10
iter # 4 total cpu time : 32.7 secs av.it.: 7.4
thresh= 1.754E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.723E-13
iter # 5 total cpu time : 33.0 secs av.it.: 8.0
thresh= 7.565E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.603E-14
iter # 6 total cpu time : 33.2 secs av.it.: 7.8
thresh= 1.613E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-16
iter # 7 total cpu time : 33.5 secs av.it.: 7.0
thresh= 1.143E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.165E-17
iter # 8 total cpu time : 33.8 secs av.it.: 7.4
thresh= 3.414E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.077E-20
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 7
Self-consistent Calculation
iter # 1 total cpu time : 34.0 secs av.it.: 4.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.376E-06
iter # 2 total cpu time : 34.1 secs av.it.: 7.2
thresh= 2.525E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.571E-07
iter # 3 total cpu time : 34.3 secs av.it.: 7.3
thresh= 5.976E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.217E-09
iter # 4 total cpu time : 34.5 secs av.it.: 6.7
thresh= 5.672E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.591E-11
iter # 5 total cpu time : 34.7 secs av.it.: 6.8
thresh= 5.091E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.470E-13
iter # 6 total cpu time : 34.8 secs av.it.: 6.3
thresh= 9.732E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.544E-15
iter # 7 total cpu time : 35.0 secs av.it.: 6.3
thresh= 5.044E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.413E-16
iter # 8 total cpu time : 35.2 secs av.it.: 6.7
thresh= 1.189E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.050E-18
iter # 9 total cpu time : 35.3 secs av.it.: 7.0
thresh= 1.024E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.025E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 8
Self-consistent Calculation
iter # 1 total cpu time : 35.5 secs av.it.: 4.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.273E-06
iter # 2 total cpu time : 35.6 secs av.it.: 7.3
thresh= 2.505E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.530E-07
iter # 3 total cpu time : 35.8 secs av.it.: 7.3
thresh= 5.942E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.596E-09
iter # 4 total cpu time : 36.0 secs av.it.: 6.8
thresh= 5.997E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.970E-11
iter # 5 total cpu time : 36.1 secs av.it.: 7.3
thresh= 4.438E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.466E-13
iter # 6 total cpu time : 36.3 secs av.it.: 6.3
thresh= 8.041E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.234E-15
iter # 7 total cpu time : 36.5 secs av.it.: 6.0
thresh= 5.686E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.594E-16
iter # 8 total cpu time : 36.6 secs av.it.: 6.5
thresh= 1.262E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.500E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 7 modes # 9 10
Self-consistent Calculation
iter # 1 total cpu time : 36.9 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.653E-07
iter # 2 total cpu time : 37.2 secs av.it.: 9.0
thresh= 5.151E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.019E-09
iter # 3 total cpu time : 37.5 secs av.it.: 8.2
thresh= 7.085E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.135E-10
iter # 4 total cpu time : 37.8 secs av.it.: 7.3
thresh= 1.771E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.646E-13
iter # 5 total cpu time : 38.0 secs av.it.: 7.8
thresh= 8.744E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.680E-14
iter # 6 total cpu time : 38.3 secs av.it.: 7.8
thresh= 1.918E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.683E-16
iter # 7 total cpu time : 38.6 secs av.it.: 7.0
thresh= 1.297E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.449E-17
iter # 8 total cpu time : 38.9 secs av.it.: 7.5
thresh= 3.807E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.145E-20
End of self-consistent calculation
Convergence has been achieved
Representation # 8 modes # 11 12
Self-consistent Calculation
iter # 1 total cpu time : 39.2 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.779E-07
iter # 2 total cpu time : 39.5 secs av.it.: 9.0
thresh= 5.271E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.056E-09
iter # 3 total cpu time : 39.8 secs av.it.: 7.9
thresh= 7.782E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.622E-10
iter # 4 total cpu time : 40.1 secs av.it.: 7.1
thresh= 1.903E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.221E-13
iter # 5 total cpu time : 40.4 secs av.it.: 7.9
thresh= 7.225E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.624E-14
iter # 6 total cpu time : 40.6 secs av.it.: 7.7
thresh= 1.620E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.326E-16
iter # 7 total cpu time : 40.9 secs av.it.: 7.0
thresh= 1.152E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.184E-17
iter # 8 total cpu time : 41.2 secs av.it.: 7.2
thresh= 3.441E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.464E-20
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) = -4.326433 [THz] = -144.314263 [cm-1]
freq ( 2) = -4.326433 [THz] = -144.314263 [cm-1]
freq ( 3) = -3.953859 [THz] = -131.886530 [cm-1]
freq ( 4) = -3.953859 [THz] = -131.886530 [cm-1]
freq ( 5) = 1.829936 [THz] = 61.040102 [cm-1]
freq ( 6) = 6.003269 [THz] = 200.247501 [cm-1]
freq ( 7) = 25.898333 [THz] = 863.875394 [cm-1]
freq ( 8) = 26.148277 [THz] = 872.212634 [cm-1]
freq ( 9) = 46.294702 [THz] = 1544.225030 [cm-1]
freq ( 10) = 46.294702 [THz] = 1544.225030 [cm-1]
freq ( 11) = 46.755985 [THz] = 1559.611778 [cm-1]
freq ( 12) = 46.755985 [THz] = 1559.611778 [cm-1]
**************************************************************************
Mode symmetry, D_6h(6/mmm) point group:
freq ( 1 - 2) = -144.3 [cm-1] --> E_1u I
freq ( 3 - 4) = -131.9 [cm-1] --> E_2g R
freq ( 5 - 5) = 61.0 [cm-1] --> A_2u I
freq ( 6 - 6) = 200.2 [cm-1] --> B_1g
freq ( 7 - 7) = 863.9 [cm-1] --> B_1g
freq ( 8 - 8) = 872.2 [cm-1] --> A_2u I
freq ( 9 - 10) = 1544.2 [cm-1] --> E_2g R
freq ( 11 - 12) = 1559.6 [cm-1] --> E_1u I
PHONON : 37.76s CPU 41.27s WALL
INITIALIZATION:
phq_setup : 0.01s CPU 0.02s WALL ( 1 calls)
phq_init : 0.14s CPU 0.15s WALL ( 1 calls)
phq_init : 0.14s CPU 0.15s 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 0.02s WALL ( 1 calls)
phqscf : 12.11s CPU 15.44s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls)
phqscf : 12.11s CPU 15.44s WALL ( 1 calls)
solve_linter : 12.06s CPU 15.19s WALL ( 8 calls)
drhodv : 0.03s CPU 0.04s WALL ( 8 calls)
dynmat0 : 0.01s CPU 0.02s 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 : 12.11s CPU 15.44s WALL ( 1 calls)
solve_linter : 12.06s CPU 15.19s WALL ( 8 calls)
solve_linter : 12.06s CPU 15.19s WALL ( 8 calls)
dvqpsi_us : 0.08s CPU 0.09s WALL ( 72 calls)
ortho : 0.08s CPU 0.09s WALL ( 606 calls)
cgsolve : 4.36s CPU 4.82s WALL ( 606 calls)
incdrhoscf : 0.51s CPU 0.56s WALL ( 606 calls)
addusddens : 0.27s CPU 0.28s WALL ( 77 calls)
vpsifft : 0.40s CPU 0.44s WALL ( 534 calls)
dv_of_drho : 3.73s CPU 4.45s WALL ( 101 calls)
mix_pot : 0.17s CPU 0.89s WALL ( 69 calls)
psymdvscf : 1.92s CPU 1.93s WALL ( 69 calls)
newdq : 0.30s CPU 0.31s WALL ( 69 calls)
adddvscf : 0.02s CPU 0.03s WALL ( 534 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 : 4.36s CPU 4.82s WALL ( 606 calls)
ch_psi : 4.22s CPU 4.66s WALL ( 5546 calls)
ch_psi : 4.22s CPU 4.66s WALL ( 5546 calls)
h_psi : 3.41s CPU 3.77s WALL ( 5546 calls)
last : 0.59s CPU 0.65s WALL ( 5546 calls)
h_psi : 3.41s CPU 3.77s WALL ( 5546 calls)
add_vuspsi : 0.15s CPU 0.17s WALL ( 5546 calls)
incdrhoscf : 0.51s CPU 0.56s WALL ( 606 calls)
addusdbec : 0.04s CPU 0.04s WALL ( 678 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 8 calls)
General routines
calbec : 0.51s CPU 0.56s WALL ( 12724 calls)
fft : 1.70s CPU 1.87s WALL ( 11100 calls)
ffts : 0.03s CPU 0.03s WALL ( 395 calls)
fftw : 3.47s CPU 3.83s WALL ( 93354 calls)
davcio : 0.05s CPU 0.22s WALL ( 3021 calls)
write_rec : 0.08s CPU 1.33s WALL ( 77 calls)
PHONON : 37.76s CPU 41.27s WALL
This run was terminated on: 16:10:15 20Sep2019
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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