+-----------------------------------------------------------------+ + Program ANPHON + + Ver. 1.2.0 + +-----------------------------------------------------------------+ Job started at Sat Feb 12 10:57:50 2022 The number of MPI processes: 36 The number of OpenMP threads: 1 Input variables: ----------------------------------------------------------------- General: PREFIX = k774 MODE = RTA FCSXML = SC221-opt.xml FC2XML = 300K.xml NKD = 3; KD = Ba Ti O MASS = NSYM = 0; TOLERANCE = 0.001; PRINTSYM = 0 NONANALYTIC = 0 TMIN = 0; TMAX = 1000; DT = 10 EMIN = 0; EMAX = 2000; DELTA_E = 1 ISMEAR = -1; EPSILON = 5 CLASSICAL = 0 BCONNECT = 0 RESTART = 1 TRISYM = 1 Kpoint: KPMODE (1st entry for &kpoint) = 2 Analysis: ISOTOPE = 2 ISOFACT = KAPPA_SPEC = 1 ----------------------------------------------------------------- MODE = RTA Calculation of phonon line width (lifetime) and lattice thermal conductivity within the RTA (relaxation time approximation). Harmonic and anharmonic force constants will be used. Restart mode is switched on! The calculation will be restart from the existing result file. If you want to start a calculation from scratch, please set RESTART = 0 in the input file ----------------------------------------------------------------- Crystal structure ================= Lattice Vectors: * Supercell (from SC221-opt.xml ) 2.187063e+01 0.000000e+00 0.000000e+00 : a1 -1.093532e+01 1.894052e+01 0.000000e+00 : a2 0.000000e+00 0.000000e+00 2.663457e+01 : a3 2.872887e-01 1.658662e-01 -0.000000e+00 : b1 0.000000e+00 3.317324e-01 0.000000e+00 : b2 0.000000e+00 -0.000000e+00 2.359034e-01 : b3 * Primitive cell 1.093532e+01 0.000000e+00 0.000000e+00 : a1 -5.467658e+00 9.470261e+00 0.000000e+00 : a2 0.000000e+00 0.000000e+00 2.663457e+01 : a3 5.745774e-01 3.317324e-01 -0.000000e+00 : b1 0.000000e+00 6.634649e-01 0.000000e+00 : b2 0.000000e+00 -0.000000e+00 2.359034e-01 : b3 Volume of the primitive cell : 2.758284e+03 (a.u.)^3 Number of atoms in the supercell : 120 Number of atoms in the primitive cell: 30 FC2XML is given: Harmonic IFCs will be replaced by the values in 300K.xml * Supercell for HARMONIC (from 300K.xml ) 2.187063e+01 0.000000e+00 0.000000e+00 : a1 -1.093532e+01 1.894052e+01 0.000000e+00 : a2 0.000000e+00 0.000000e+00 2.663457e+01 : a3 2.872887e-01 1.658662e-01 -0.000000e+00 : b1 0.000000e+00 3.317324e-01 0.000000e+00 : b2 0.000000e+00 -0.000000e+00 2.359034e-01 : b3 Number of atoms in the supercell (HARMONIC) : 120 Atomic positions in the primitive cell (fractional): 1: 0.000000e+00 0.000000e+00 2.500000e-01 Ba 2: 0.000000e+00 0.000000e+00 7.500000e-01 Ba 3: 3.333333e-01 6.666667e-01 9.671279e-02 Ba 4: 6.666667e-01 3.333333e-01 9.032872e-01 Ba 5: 6.666667e-01 3.333333e-01 5.967128e-01 Ba 6: 3.333333e-01 6.666667e-01 4.032872e-01 Ba 7: 0.000000e+00 0.000000e+00 0.000000e+00 Ti 8: 0.000000e+00 0.000000e+00 5.000000e-01 Ti 9: 3.333333e-01 6.666667e-01 8.461363e-01 Ti 10: 6.666667e-01 3.333333e-01 1.538637e-01 Ti 11: 6.666667e-01 3.333333e-01 3.461363e-01 Ti 12: 3.333333e-01 6.666667e-01 6.538637e-01 Ti 13: 5.179605e-01 3.592106e-02 2.500000e-01 O 14: 4.820395e-01 9.640789e-01 7.500000e-01 O 15: 9.640789e-01 4.820395e-01 2.500000e-01 O 16: 3.592106e-02 5.179605e-01 7.500000e-01 O 17: 5.179605e-01 4.820395e-01 2.500000e-01 O 18: 4.820395e-01 5.179605e-01 7.500000e-01 O 19: 8.346520e-01 6.693041e-01 8.052078e-02 O 20: 1.653480e-01 3.306959e-01 9.194792e-01 O 21: 3.306959e-01 1.653480e-01 8.052078e-02 O 22: 6.693041e-01 8.346520e-01 9.194792e-01 O 23: 8.346520e-01 1.653480e-01 8.052078e-02 O 24: 1.653480e-01 8.346520e-01 9.194792e-01 O 25: 1.653480e-01 3.306959e-01 5.805208e-01 O 26: 8.346520e-01 6.693041e-01 4.194792e-01 O 27: 6.693041e-01 8.346520e-01 5.805208e-01 O 28: 3.306959e-01 1.653480e-01 4.194792e-01 O 29: 1.653480e-01 8.346520e-01 5.805208e-01 O 30: 8.346520e-01 1.653480e-01 4.194792e-01 O Mass of atomic species (u): Ba: 137.326892 Ti: 47.866745 O: 15.999405 Symmetry ======== NSYM = 0 is given: Trying to find symmetry operations. Number of symmetry operations : 24 k points ======== KPMODE = 2: Uniform grid Gamma-centered uniform grid with the following mesh density: nk1: 7 nk2: 7 nk3: 4 Number of k points : 196 Number of irreducible k points : 24 List of irreducible k points (reciprocal coordinate, weight) : 1: 0.00000e+00 0.00000e+00 0.00000e+00 0.005102 2: 0.00000e+00 0.00000e+00 2.50000e-01 0.010204 3: 0.00000e+00 0.00000e+00 -5.00000e-01 0.005102 4: 0.00000e+00 1.42857e-01 0.00000e+00 0.030612 5: 0.00000e+00 1.42857e-01 2.50000e-01 0.061224 6: 0.00000e+00 1.42857e-01 -5.00000e-01 0.030612 7: 0.00000e+00 2.85714e-01 0.00000e+00 0.030612 8: 0.00000e+00 2.85714e-01 2.50000e-01 0.061224 9: 0.00000e+00 2.85714e-01 -5.00000e-01 0.030612 10: 0.00000e+00 4.28571e-01 0.00000e+00 0.030612 11: 0.00000e+00 4.28571e-01 2.50000e-01 0.061224 12: 0.00000e+00 4.28571e-01 -5.00000e-01 0.030612 13: 1.42857e-01 1.42857e-01 0.00000e+00 0.030612 14: 1.42857e-01 1.42857e-01 2.50000e-01 0.061224 15: 1.42857e-01 1.42857e-01 -5.00000e-01 0.030612 16: 1.42857e-01 2.85714e-01 0.00000e+00 0.061224 17: 1.42857e-01 2.85714e-01 2.50000e-01 0.122449 18: 1.42857e-01 2.85714e-01 -5.00000e-01 0.061224 19: 1.42857e-01 4.28571e-01 0.00000e+00 0.030612 20: 1.42857e-01 4.28571e-01 2.50000e-01 0.061224 21: 1.42857e-01 4.28571e-01 -5.00000e-01 0.030612 22: 2.85714e-01 2.85714e-01 0.00000e+00 0.030612 23: 2.85714e-01 2.85714e-01 2.50000e-01 0.061224 24: 2.85714e-01 2.85714e-01 -5.00000e-01 0.030612 Force constant ============== Reading force constants from the XML file ... done ! Number of non-zero IFCs for 2 order: 36530 Number of non-zero IFCs for 3 order: 2355652 Maximum deviation from the translational invariance: Order 2 : 3.116973e-15 Order 3 : 1.207803e-12 Dynamical matrix ================ NONANALYTIC = 0 : No non-analytic correction. ----------------------------------------------------------------- Now, move on to phonon calculations. Diagonalizing dynamical matrices for all k points ... done! ISMEAR = -1: Tetrahedron method will be used. ISOTOPE >= 1: Isotope scattering effects will be considered with the following scattering factors. Ba: 6.237013e-05 Ti: 2.864556e-04 O: 3.358803e-05 Calculating self-energies from isotope scatterings ... done! RESTART = 1 : Restart from the interrupted run. Phonon lifetimes will be load from file k774.result and check the consistency of the computational settings. Calculating group velocities of phonons on uniform grid ... done! Start calculating anharmonic phonon self-energies ... Total Number of phonon modes to be calculated : 2092 All modes are distributed to MPI threads as the following : RANK: 1 MODES: 59 RANK: 2 MODES: 59 RANK: 3 MODES: 59 RANK: 4 MODES: 59 RANK: 5 MODES: 58 RANK: 6 MODES: 58 RANK: 7 MODES: 58 RANK: 8 MODES: 58 RANK: 9 MODES: 58 RANK: 10 MODES: 58 RANK: 11 MODES: 58 RANK: 12 MODES: 58 RANK: 13 MODES: 58 RANK: 14 MODES: 58 RANK: 15 MODES: 58 RANK: 16 MODES: 58 RANK: 17 MODES: 58 RANK: 18 MODES: 58 RANK: 19 MODES: 58 RANK: 20 MODES: 58 RANK: 21 MODES: 58 RANK: 22 MODES: 58 RANK: 23 MODES: 58 RANK: 24 MODES: 58 RANK: 25 MODES: 58 RANK: 26 MODES: 58 RANK: 27 MODES: 58 RANK: 28 MODES: 58 RANK: 29 MODES: 58 RANK: 30 MODES: 58 RANK: 31 MODES: 58 RANK: 32 MODES: 58 RANK: 33 MODES: 58 RANK: 34 MODES: 58 RANK: 35 MODES: 58 RANK: 36 MODES: 58 MODE 1 done. MODE 2 done. MODE 3 done. MODE 4 done. MODE 5 done. MODE 6 done. MODE 7 done. MODE 8 done. MODE 9 done. MODE 10 done. MODE 11 done. MODE 12 done. MODE 13 done. MODE 14 done. MODE 15 done. MODE 16 done. MODE 17 done. MODE 18 done. MODE 19 done. MODE 20 done. MODE 21 done. MODE 22 done. MODE 23 done. MODE 24 done. MODE 25 done. MODE 26 done. MODE 27 done. MODE 28 done. MODE 29 done. MODE 30 done. MODE 31 done. MODE 32 done. MODE 33 done. MODE 34 done. MODE 35 done. MODE 36 done. MODE 37 done. MODE 38 done. MODE 39 done. MODE 40 done. MODE 41 done. MODE 42 done. MODE 43 done. MODE 44 done. MODE 45 done. MODE 46 done. MODE 47 done. MODE 48 done. MODE 49 done. MODE 50 done. MODE 51 done. MODE 52 done. MODE 53 done. MODE 54 done. MODE 55 done. MODE 56 done. MODE 57 done. MODE 58 done. MODE 59 done. KAPPA_SPEC = 1 : Calculating thermal conductivity spectra ... done! ----------------------------------------------------------------- Lattice thermal conductivity is stored in the file k774.kl Thermal conductivity spectra is stored in the file k774.kl_spec ISOTOPE = 2: Phonon selfenergy due to phonon-isotope scatterings is stored in the file k774.self_isotope Job finished at Sat Feb 12 12:11:28 2022