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Program PHONON v.7.2 starts on 5Mar2026 at 21:20: 9
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);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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 8 processors
MPI processes distributed on 1 nodes
3180 MiB available memory on the printing compute node when the environment starts
Reading input from ph.in
Title line not specified: using 'default'.
Reading xml data from directory:
./tmp/diamond.save/
K-points division: npool = 8
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
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
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 379 379 139 4909 4909 1037
Using Slab Decomposition
Reading collected, re-writing distributed wavefunctions in ./tmp/
Dynamical matrices for ( 1, 1, 1) uniform grid of q-points
( 1 q-points):
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
Saving dvscf to file. Distribute only q points, not irreducible represetations.
Calculation of q = 0.0000000 0.0000000 0.0000000
default
bravais-lattice index = 0
lattice parameter (alat) = 4.7664 a.u.
unit-cell volume = 76.5678 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 60.0000 Ry
charge density cut-off = 240.0000 Ry
convergence threshold = 1.0E-17
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 4.76636 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) = ( 0.0000 0.7071 0.7071 )
a(2) = ( 0.7071 0.0000 0.7071 )
a(3) = ( 0.7071 0.7071 0.0000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -0.7071 0.7071 0.7071 )
b(2) = ( 0.7071 -0.7071 0.7071 )
b(3) = ( 0.7071 0.7071 -0.7071 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 C 12.0110 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 C 12.0110 tau( 2) = ( 0.35355 0.35355 0.35355 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
49 Sym.Ops. (with q -> -q+G )
G cutoff = 138.1101 ( 4909 G-vectors) FFT grid: ( 24, 24, 24)
number of k points= 216
PseudoPot. # 1 for C read from file:
../pseudos/C.upf
MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1248 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Mode symmetry, O_h (m-3m) point group:
Electric field:
Dielectric constant
Born effective charges in two ways
Atomic displacements:
There are 2 irreducible representations
Representation 1 3 modes - To be done
Representation 2 3 modes - To be done
Alpha used in Ewald sum = 2.5000
PHONON : 0.23s CPU 0.25s WALL
Electric Fields Calculation
iter # 1 total cpu time : 3.4 secs av.it.: 6.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.057E-08
iter # 2 total cpu time : 4.8 secs av.it.: 10.0
thresh= 2.249E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.518E-09
iter # 3 total cpu time : 6.2 secs av.it.: 9.9
thresh= 3.896E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.107E-10
iter # 4 total cpu time : 7.6 secs av.it.: 9.9
thresh= 1.052E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.318E-13
iter # 5 total cpu time : 9.1 secs av.it.: 10.2
thresh= 7.949E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.583E-16
iter # 6 total cpu time : 10.5 secs av.it.: 9.4
thresh= 1.607E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.645E-17
iter # 7 total cpu time : 11.8 secs av.it.: 9.5
thresh= 4.056E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.516E-20
End of electric fields calculation
Dielectric constant in cartesian axis
( 6.067507073 -0.000000000 -0.000000000 )
( -0.000000000 6.067507073 -0.000000000 )
( -0.000000000 -0.000000000 6.067507073 )
Effective charges (d Force / dE) in cartesian axis without acoustic sum rule applied (asr)
atom 1 C Mean Z*: -0.05419
Ex ( -0.05419 -0.00000 0.00000 )
Ey ( -0.00000 -0.05419 0.00000 )
Ez ( 0.00000 0.00000 -0.05419 )
atom 2 C Mean Z*: -0.05419
Ex ( -0.05419 0.00000 0.00000 )
Ey ( 0.00000 -0.05419 0.00000 )
Ez ( -0.00000 0.00000 -0.05419 )
Effective charges Sum: Mean: -0.10838
-0.10838 -0.00000 0.00000
-0.00000 -0.10838 0.00000
0.00000 0.00000 -0.10838
Effective charges (d Force / dE) in cartesian axis with asr applied:
atom 1 C Mean Z*: 0.00000
E*x ( 0.00000 -0.00000 0.00000 )
E*y ( -0.00000 0.00000 0.00000 )
E*z ( 0.00000 0.00000 0.00000 )
atom 2 C Mean Z*: -0.00000
E*x ( -0.00000 0.00000 0.00000 )
E*y ( 0.00000 -0.00000 0.00000 )
E*z ( -0.00000 0.00000 -0.00000 )
Representation # 1 modes # 1 2 3
Self-consistent Calculation
iter # 1 total cpu time : 13.7 secs av.it.: 6.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.344E-07
iter # 2 total cpu time : 15.1 secs av.it.: 10.1
thresh= 6.591E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.715E-09
iter # 3 total cpu time : 16.5 secs av.it.: 9.9
thresh= 6.866E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.841E-10
iter # 4 total cpu time : 18.0 secs av.it.: 10.3
thresh= 1.357E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.975E-13
iter # 5 total cpu time : 19.4 secs av.it.: 10.0
thresh= 7.053E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.542E-15
iter # 6 total cpu time : 20.9 secs av.it.: 9.4
thresh= 3.927E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.434E-17
iter # 7 total cpu time : 22.4 secs av.it.: 10.0
thresh= 5.860E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.284E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 4 5 6
Self-consistent Calculation
iter # 1 total cpu time : 23.6 secs av.it.: 7.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.668E-07
iter # 2 total cpu time : 25.2 secs av.it.: 10.4
thresh= 5.165E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.623E-09
iter # 3 total cpu time : 26.7 secs av.it.: 10.5
thresh= 6.019E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.045E-10
iter # 4 total cpu time : 28.3 secs av.it.: 10.7
thresh= 1.430E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.819E-13
iter # 5 total cpu time : 29.9 secs av.it.: 10.1
thresh= 8.258E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.189E-16
iter # 6 total cpu time : 31.3 secs av.it.: 9.2
thresh= 2.047E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.654E-17
iter # 7 total cpu time : 32.8 secs av.it.: 9.8
thresh= 5.151E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.377E-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
Dielectric constant in cartesian axis
( 6.067507073 -0.000000000 -0.000000000 )
( -0.000000000 6.067507073 -0.000000000 )
( -0.000000000 -0.000000000 6.067507073 )
Effective charges (d Force / dE) in cartesian axis without acoustic sum rule applied (asr)
atom 1 C Mean Z*: -0.05419
Ex ( -0.05419 -0.00000 0.00000 )
Ey ( -0.00000 -0.05419 0.00000 )
Ez ( 0.00000 0.00000 -0.05419 )
atom 2 C Mean Z*: -0.05419
Ex ( -0.05419 0.00000 0.00000 )
Ey ( 0.00000 -0.05419 0.00000 )
Ez ( -0.00000 0.00000 -0.05419 )
Effective charges Sum: Mean: -0.10838
-0.10838 -0.00000 0.00000
-0.00000 -0.10838 0.00000
0.00000 0.00000 -0.10838
Effective charges (d Force / dE) in cartesian axis with asr applied:
atom 1 C Mean Z*: 0.00000
E*x ( 0.00000 -0.00000 0.00000 )
E*y ( -0.00000 0.00000 0.00000 )
E*z ( 0.00000 0.00000 0.00000 )
atom 2 C Mean Z*: -0.00000
E*x ( -0.00000 0.00000 0.00000 )
E*y ( 0.00000 -0.00000 0.00000 )
E*z ( -0.00000 0.00000 -0.00000 )
Effective charges (d P / du) in cartesian axis
atom 1 C
Px ( -0.05419 -0.00000 0.00000 )
Py ( -0.00000 -0.05419 0.00000 )
Pz ( -0.00000 0.00000 -0.05419 )
atom 2 C
Px ( -0.05419 0.00000 -0.00000 )
Py ( 0.00000 -0.05419 0.00000 )
Pz ( -0.00000 0.00000 -0.05419 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = -0.024780 [THz] = -0.826571 [cm-1]
freq ( 2) = -0.024780 [THz] = -0.826571 [cm-1]
freq ( 3) = -0.024780 [THz] = -0.826571 [cm-1]
freq ( 4) = 38.639682 [THz] = 1288.881063 [cm-1]
freq ( 5) = 38.639682 [THz] = 1288.881063 [cm-1]
freq ( 6) = 38.639682 [THz] = 1288.881063 [cm-1]
**************************************************************************
Mode symmetry, O_h (m-3m) point group:
freq ( 1- 3) = -0.8 [cm-1] --> T_1u G_15 G_4- I
freq ( 4- 6) = 1288.9 [cm-1] --> T_2g G_25' G_5+ R
PHONON : 30.74s CPU 32.84s WALL
INITIALIZATION:
phq_setup : 0.01s CPU 0.02s WALL ( 1 calls)
phq_init : 0.15s CPU 0.15s WALL ( 1 calls)
phq_init : 0.15s CPU 0.15s WALL ( 1 calls)
set_drhoc : 0.05s CPU 0.05s WALL ( 3 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_2 : 0.05s CPU 0.06s WALL ( 891 calls)
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
solve_e : 10.84s CPU 11.58s WALL ( 1 calls)
dielec : 0.00s CPU 0.01s WALL ( 1 calls)
zstar_eu : 0.69s CPU 0.71s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.11s CPU 0.11s WALL ( 1 calls)
dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
dynmatcc : 0.04s CPU 0.04s WALL ( 1 calls)
phqscf : 18.97s CPU 20.28s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 18.97s CPU 20.28s WALL ( 1 calls)
solve_linter : 18.93s CPU 20.22s WALL ( 2 calls)
sth_kernel : 27.41s CPU 29.18s WALL ( 21 calls)
h_prec : 0.01s CPU 0.01s WALL ( 648 calls)
apply_dpot_b : 1.10s CPU 1.20s WALL ( 1458 calls)
ortho : 0.04s CPU 0.05s WALL ( 1782 calls)
cgsolve : 15.32s CPU 16.85s WALL ( 1782 calls)
incdrhoscf : 1.24s CPU 1.42s WALL ( 1701 calls)
0.00s GPU ( 1701 calls)
dv_of_drho : 0.11s CPU 0.12s WALL ( 63 calls)
mix_pot : 0.03s CPU 0.11s WALL ( 21 calls)
drhodv : 0.03s CPU 0.03s WALL ( 2 calls)
add_zstar_ue : 0.01s CPU 0.01s WALL ( 2 calls)
psymdvscf : 0.31s CPU 0.31s WALL ( 14 calls)
dvqpsi_us : 0.64s CPU 0.67s WALL ( 324 calls)
0.00s GPU ( 324 calls)
dvqpsi_us_on : 0.05s CPU 0.05s WALL ( 324 calls)
add_vuspsi : 0.32s CPU 0.35s WALL ( 20771 calls)
General routines
calbec : 0.62s CPU 0.69s WALL ( 42541 calls)
fft : 0.20s CPU 0.21s WALL ( 2468 calls)
ffts : 0.03s CPU 0.03s WALL ( 336 calls)
fftw : 13.46s CPU 14.78s WALL ( 176064 calls)
davcio : 0.11s CPU 0.19s WALL ( 7743 calls)
write_rec : 0.08s CPU 0.10s WALL ( 23 calls)
Additional routines
ch_psi : 15.04s CPU 16.52s WALL ( 20771 calls)
last : 0.99s CPU 1.11s WALL ( 20771 calls)
Hesh : 0.07s CPU 0.07s WALL ( 20771 calls)
ch_psi_all_k : 0.79s CPU 0.89s WALL ( 20771 calls)
0.00s GPU ( 20771 calls)
ch_psi_calbe : 0.36s CPU 0.41s WALL ( 20771 calls)
0.00s GPU ( 20771 calls)
h_psi_bgrp : 13.78s CPU 15.11s WALL ( 20771 calls)
h_psi : 13.70s CPU 15.02s WALL ( 20771 calls)
h_psi:pot : 13.59s CPU 14.90s WALL ( 20771 calls)
h_psi:calbec : 0.41s CPU 0.45s WALL ( 20771 calls)
s_psi_bgrp : 0.12s CPU 0.13s WALL ( 43324 calls)
PHONON : 30.74s CPU 32.84s WALL
This run was terminated on: 21:20:41 5Mar2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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