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. =------------------------------------------------------------------------------=