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Program PHONON v.6.4.1 starts on 20Sep2019 at 16: 8:34
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= PBE
( 1 4 3 4 0 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
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= PBE
( 1 4 3 4 0 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
-------------------------------------------------
Parameters for Dispersion (Grimme-D2) Correction:
-------------------------------------------------
atom VdW radius C_6
C 2.744 60.710
Calculating the D2 contribution to the dynamical matrix.
D2 energy = -0.04099291 Ry
Done.
PHONON : 0.48s CPU 0.61s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 0.7 secs av.it.: 5.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.991E-04
iter # 2 total cpu time : 0.8 secs av.it.: 7.2
thresh= 1.411E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.605E-04
iter # 3 total cpu time : 1.0 secs av.it.: 6.3
thresh= 1.614E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.862E-09
iter # 4 total cpu time : 1.1 secs av.it.: 7.3
thresh= 6.214E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.738E-10
iter # 5 total cpu time : 1.2 secs av.it.: 6.5
thresh= 1.318E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.644E-12
iter # 6 total cpu time : 1.3 secs av.it.: 6.7
thresh= 2.376E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.315E-13
iter # 7 total cpu time : 1.4 secs av.it.: 6.7
thresh= 3.627E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.011E-15
iter # 8 total cpu time : 1.6 secs av.it.: 6.7
thresh= 5.487E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.454E-17
iter # 9 total cpu time : 1.7 secs av.it.: 6.5
thresh= 3.813E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.657E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 1.8 secs av.it.: 5.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.996E-04
iter # 2 total cpu time : 2.0 secs av.it.: 7.0
thresh= 1.413E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.610E-04
iter # 3 total cpu time : 2.1 secs av.it.: 6.3
thresh= 1.616E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.500E-09
iter # 4 total cpu time : 2.2 secs av.it.: 7.3
thresh= 5.916E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.648E-10
iter # 5 total cpu time : 2.3 secs av.it.: 6.5
thresh= 1.284E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.005E-12
iter # 6 total cpu time : 2.4 secs av.it.: 6.5
thresh= 2.237E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.323E-13
iter # 7 total cpu time : 2.5 secs av.it.: 6.5
thresh= 3.637E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.754E-15
iter # 8 total cpu time : 2.7 secs av.it.: 6.7
thresh= 5.248E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.265E-17
iter # 9 total cpu time : 2.8 secs av.it.: 6.5
thresh= 4.759E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.061E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 3.0 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.496E-07
iter # 2 total cpu time : 3.2 secs av.it.: 9.0
thresh= 4.996E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.843E-09
iter # 3 total cpu time : 3.4 secs av.it.: 8.3
thresh= 4.293E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.101E-10
iter # 4 total cpu time : 3.6 secs av.it.: 7.2
thresh= 1.049E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.903E-14
iter # 5 total cpu time : 3.9 secs av.it.: 8.2
thresh= 2.430E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.188E-15
iter # 6 total cpu time : 4.1 secs av.it.: 8.1
thresh= 5.647E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.245E-18
iter # 7 total cpu time : 4.3 secs av.it.: 7.8
thresh= 2.499E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.348E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 4.5 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.625E-07
iter # 2 total cpu time : 4.7 secs av.it.: 9.0
thresh= 5.123E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.335E-09
iter # 3 total cpu time : 4.9 secs av.it.: 8.2
thresh= 4.832E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.476E-10
iter # 4 total cpu time : 5.1 secs av.it.: 7.2
thresh= 1.215E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.371E-14
iter # 5 total cpu time : 5.3 secs av.it.: 8.3
thresh= 2.091E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.449E-15
iter # 6 total cpu time : 5.5 secs av.it.: 8.1
thresh= 4.949E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.000E-18
iter # 7 total cpu time : 5.7 secs av.it.: 7.7
thresh= 2.236E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.226E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 7
Self-consistent Calculation
iter # 1 total cpu time : 5.8 secs av.it.: 4.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.309E-06
iter # 2 total cpu time : 5.9 secs av.it.: 7.3
thresh= 2.512E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.846E-07
iter # 3 total cpu time : 6.0 secs av.it.: 7.3
thresh= 6.202E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.794E-10
iter # 4 total cpu time : 6.1 secs av.it.: 7.0
thresh= 3.130E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.571E-11
iter # 5 total cpu time : 6.2 secs av.it.: 6.7
thresh= 3.963E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.419E-14
iter # 6 total cpu time : 6.3 secs av.it.: 6.5
thresh= 2.328E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.364E-15
iter # 7 total cpu time : 6.5 secs av.it.: 6.5
thresh= 3.694E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.606E-18
iter # 8 total cpu time : 6.6 secs av.it.: 6.5
thresh= 3.099E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.074E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 8
Self-consistent Calculation
iter # 1 total cpu time : 6.7 secs av.it.: 4.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.198E-06
iter # 2 total cpu time : 6.8 secs av.it.: 7.3
thresh= 2.490E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.774E-07
iter # 3 total cpu time : 6.9 secs av.it.: 7.3
thresh= 6.143E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.034E-09
iter # 4 total cpu time : 7.0 secs av.it.: 7.0
thresh= 3.216E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.548E-11
iter # 5 total cpu time : 7.1 secs av.it.: 6.8
thresh= 3.934E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.611E-14
iter # 6 total cpu time : 7.3 secs av.it.: 6.3
thresh= 2.147E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.291E-15
iter # 7 total cpu time : 7.4 secs av.it.: 6.3
thresh= 3.593E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.794E-18
iter # 8 total cpu time : 7.5 secs av.it.: 6.3
thresh= 2.607E-10 alpha_mix = 0.700 |ddv_scf|^2 = 9.082E-20
End of self-consistent calculation
Convergence has been achieved
Representation # 7 modes # 9 10
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 = 2.579E-07
iter # 2 total cpu time : 7.9 secs av.it.: 9.0
thresh= 5.078E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.378E-09
iter # 3 total cpu time : 8.1 secs av.it.: 8.2
thresh= 4.876E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.475E-10
iter # 4 total cpu time : 8.4 secs av.it.: 7.1
thresh= 1.215E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.873E-14
iter # 5 total cpu time : 8.6 secs av.it.: 8.2
thresh= 2.423E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.397E-15
iter # 6 total cpu time : 8.8 secs av.it.: 8.1
thresh= 5.828E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.071E-18
iter # 7 total cpu time : 9.0 secs av.it.: 7.7
thresh= 2.659E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.080E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 8 modes # 11 12
Self-consistent Calculation
iter # 1 total cpu time : 9.1 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.550E-07
iter # 2 total cpu time : 9.3 secs av.it.: 9.0
thresh= 5.050E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.822E-09
iter # 3 total cpu time : 9.5 secs av.it.: 8.4
thresh= 4.269E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.091E-10
iter # 4 total cpu time : 9.7 secs av.it.: 7.1
thresh= 1.044E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.435E-14
iter # 5 total cpu time : 9.9 secs av.it.: 8.3
thresh= 2.106E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.267E-15
iter # 6 total cpu time : 10.1 secs av.it.: 7.9
thresh= 4.761E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.396E-18
iter # 7 total cpu time : 10.3 secs av.it.: 7.6
thresh= 2.097E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.743E-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) = 3.734950 [THz] = 124.584533 [cm-1]
freq ( 2) = 3.734950 [THz] = 124.584533 [cm-1]
freq ( 3) = 4.116972 [THz] = 137.327402 [cm-1]
freq ( 4) = 4.116972 [THz] = 137.327402 [cm-1]
freq ( 5) = 4.800752 [THz] = 160.135840 [cm-1]
freq ( 6) = 6.644836 [THz] = 221.647878 [cm-1]
freq ( 7) = 26.378602 [THz] = 879.895461 [cm-1]
freq ( 8) = 26.569088 [THz] = 886.249367 [cm-1]
freq ( 9) = 47.238512 [THz] = 1575.707163 [cm-1]
freq ( 10) = 47.238512 [THz] = 1575.707163 [cm-1]
freq ( 11) = 47.690223 [THz] = 1590.774624 [cm-1]
freq ( 12) = 47.690223 [THz] = 1590.774624 [cm-1]
**************************************************************************
Mode symmetry, D_6h(6/mmm) point group:
freq ( 1 - 2) = 124.6 [cm-1] --> E_1u I
freq ( 3 - 4) = 137.3 [cm-1] --> E_2g R
freq ( 5 - 5) = 160.1 [cm-1] --> A_2u I
freq ( 6 - 6) = 221.6 [cm-1] --> B_1g
freq ( 7 - 7) = 879.9 [cm-1] --> B_1g
freq ( 8 - 8) = 886.2 [cm-1] --> A_2u I
freq ( 9 - 10) = 1575.7 [cm-1] --> E_2g R
freq ( 11 - 12) = 1590.8 [cm-1] --> E_1u I
PHONON : 7.94s CPU 10.38s WALL
INITIALIZATION:
phq_setup : 0.01s CPU 0.02s WALL ( 1 calls)
phq_init : 0.29s CPU 0.31s WALL ( 1 calls)
phq_init : 0.29s CPU 0.31s 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 : 0.07s CPU 0.08s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.17s CPU 0.18s WALL ( 1 calls)
phqscf : 7.45s CPU 9.73s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls)
phqscf : 7.45s CPU 9.73s WALL ( 1 calls)
solve_linter : 7.41s CPU 9.54s WALL ( 8 calls)
drhodv : 0.03s CPU 0.03s WALL ( 8 calls)
dynmat0 : 0.17s CPU 0.18s 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 : 7.45s CPU 9.73s WALL ( 1 calls)
solve_linter : 7.41s CPU 9.54s WALL ( 8 calls)
solve_linter : 7.41s CPU 9.54s WALL ( 8 calls)
dvqpsi_us : 0.07s CPU 0.08s WALL ( 72 calls)
ortho : 0.06s CPU 0.07s WALL ( 540 calls)
cgsolve : 3.88s CPU 4.28s WALL ( 540 calls)
incdrhoscf : 0.43s CPU 0.49s WALL ( 540 calls)
addusddens : 0.24s CPU 0.24s WALL ( 70 calls)
vpsifft : 0.34s CPU 0.38s WALL ( 468 calls)
dv_of_drho : 0.15s CPU 0.17s WALL ( 90 calls)
mix_pot : 0.12s CPU 0.68s WALL ( 62 calls)
psymdvscf : 1.69s CPU 1.70s WALL ( 62 calls)
newdq : 0.25s CPU 0.26s WALL ( 62 calls)
adddvscf : 0.02s CPU 0.02s WALL ( 468 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 8 calls)
dvqpsi_us : 0.07s CPU 0.08s WALL ( 72 calls)
dvqpsi_us_on : 0.02s CPU 0.02s WALL ( 72 calls)
cgsolve : 3.88s CPU 4.28s WALL ( 540 calls)
ch_psi : 3.76s CPU 4.14s WALL ( 5029 calls)
ch_psi : 3.76s CPU 4.14s WALL ( 5029 calls)
h_psi : 3.04s CPU 3.35s WALL ( 5029 calls)
last : 0.52s CPU 0.57s WALL ( 5029 calls)
h_psi : 3.04s CPU 3.35s WALL ( 5029 calls)
add_vuspsi : 0.14s CPU 0.15s WALL ( 5029 calls)
incdrhoscf : 0.43s CPU 0.49s WALL ( 540 calls)
addusdbec : 0.03s CPU 0.04s WALL ( 612 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 8 calls)
General routines
calbec : 0.45s CPU 0.50s WALL ( 11558 calls)
fft : 0.17s CPU 0.20s WALL ( 1391 calls)
ffts : 0.02s CPU 0.03s WALL ( 373 calls)
fftw : 3.06s CPU 3.39s WALL ( 84196 calls)
davcio : 0.05s CPU 0.10s WALL ( 2686 calls)
write_rec : 0.06s CPU 1.17s WALL ( 70 calls)
PHONON : 7.94s CPU 10.38s WALL
This run was terminated on: 16: 8:44 20Sep2019
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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