Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:15:15 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); 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 R & G space division: proc/nbgrp/npool/nimage = 4 Reading data from directory: /home/pietro/espresso-svn/tempdir/Pt_pbe.save Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 145 60 18 2350 605 102 Max 146 61 19 2353 606 104 Sum 583 241 73 9409 2421 411 Calculation of q = 0.0000000 0.0000000 0.0000000 phonons of Pt at Gamma bravais-lattice index = 2 lattice parameter (alat) = 7.5500 a.u. unit-cell volume = 107.5922 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 30.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-16 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.55000 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) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Pt 195.0780 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 433.1671 ( 2350 G-vectors) FFT grid: ( 30, 30, 30) G cutoff = 173.2668 ( 605 G-vectors) smooth grid: ( 20, 20, 20) number of k points= 2 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000 PseudoPot. # 1 for Pt read from file: ./Pt.rel-pbe-n-rrkjus.UPF MD5 check sum: f1163e321df7e874ff6c87b26313b9cd Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1277 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 2 l(4) = 2 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, O_h (m-3m) point group: Atomic displacements: There are 1 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 2.8000 PHONON : 1.18s CPU 1.47s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -4.3082E-26 -3.1347E-38 Pert. # 3: Fermi energy shift (Ry) = 3.4466E-26 0.0000E+00 iter # 1 total cpu time : 2.1 secs av.it.: 6.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.886E-07 Pert. # 1: Fermi energy shift (Ry) = 1.7233E-26 1.2245E-40 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 2.5849E-26 -6.1224E-41 iter # 2 total cpu time : 3.1 secs av.it.: 12.3 thresh= 6.234E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.942E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 -1.2245E-40 Pert. # 2: Fermi energy shift (Ry) = 2.5849E-26 1.2245E-40 Pert. # 3: Fermi energy shift (Ry) = 8.6165E-27 -9.1835E-41 iter # 3 total cpu time : 4.0 secs av.it.: 10.8 thresh= 1.394E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.264E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 -7.6530E-42 Pert. # 2: Fermi energy shift (Ry) = -8.6165E-27 -2.2959E-41 Pert. # 3: Fermi energy shift (Ry) = -1.7233E-26 -9.5662E-42 iter # 4 total cpu time : 4.6 secs av.it.: 10.8 thresh= 3.555E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.526E-12 Pert. # 1: Fermi energy shift (Ry) = -3.4466E-26 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -8.6165E-27 -2.3915E-43 Pert. # 3: Fermi energy shift (Ry) = -8.6165E-27 0.0000E+00 iter # 5 total cpu time : 5.2 secs av.it.: 11.5 thresh= 1.235E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.326E-15 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 4.7831E-43 Pert. # 2: Fermi energy shift (Ry) = -2.5849E-26 -7.1746E-43 Pert. # 3: Fermi energy shift (Ry) = 8.6165E-27 -1.1958E-43 iter # 6 total cpu time : 5.9 secs av.it.: 11.7 thresh= 8.559E-09 alpha_mix = 0.700 |ddv_scf|^2 = 8.998E-17 Pert. # 1: Fermi energy shift (Ry) = -1.7233E-26 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 8.6165E-27 -6.8757E-43 Pert. # 3: Fermi energy shift (Ry) = 8.6165E-27 -5.9789E-44 iter # 7 total cpu time : 6.5 secs av.it.: 11.8 thresh= 9.486E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.015E-18 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) = -0.014109 [THz] = -0.470618 [cm-1] freq ( 2) = -0.014109 [THz] = -0.470618 [cm-1] freq ( 3) = -0.014109 [THz] = -0.470618 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1 - 3) = -0.5 [cm-1] --> T_1u G_15 G_4- I PHONON : 4.89s CPU 6.54s WALL INITIALIZATION: phq_setup : 0.02s CPU 0.03s WALL ( 1 calls) phq_init : 0.64s CPU 0.74s WALL ( 1 calls) phq_init : 0.64s CPU 0.74s WALL ( 1 calls) set_drhoc : 0.20s CPU 0.21s WALL ( 3 calls) init_vloc : 0.01s CPU 0.01s WALL ( 1 calls) init_us_1 : 0.28s CPU 0.40s WALL ( 1 calls) newd : 0.03s CPU 0.04s WALL ( 1 calls) dvanqq : 0.15s CPU 0.17s WALL ( 1 calls) drho : 0.17s CPU 0.20s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.18s CPU 0.20s WALL ( 1 calls) phqscf : 3.71s CPU 5.06s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 3.71s CPU 5.06s WALL ( 1 calls) solve_linter : 3.69s CPU 5.05s WALL ( 1 calls) drhodv : 0.01s CPU 0.01s WALL ( 1 calls) dynmat0 : 0.18s CPU 0.20s WALL ( 1 calls) dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.14s CPU 0.16s WALL ( 1 calls) dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls) addusdynmat : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 3.71s CPU 5.06s WALL ( 1 calls) solve_linter : 3.69s CPU 5.05s WALL ( 1 calls) solve_linter : 3.69s CPU 5.05s WALL ( 1 calls) dvqpsi_us : 0.06s CPU 0.06s WALL ( 6 calls) ortho : 0.04s CPU 0.06s WALL ( 42 calls) cgsolve : 1.24s CPU 1.89s WALL ( 42 calls) incdrhoscf : 0.06s CPU 0.09s WALL ( 42 calls) addusddens : 0.28s CPU 0.37s WALL ( 8 calls) vpsifft : 0.02s CPU 0.06s WALL ( 36 calls) dv_of_drho : 0.09s CPU 0.13s WALL ( 21 calls) mix_pot : 0.01s CPU 0.03s WALL ( 7 calls) ef_shift : 0.01s CPU 0.02s WALL ( 8 calls) localdos : 0.02s CPU 0.03s WALL ( 1 calls) psymdvscf : 1.20s CPU 1.25s WALL ( 7 calls) newdq : 0.50s CPU 0.65s WALL ( 7 calls) adddvscf : 0.02s CPU 0.02s WALL ( 36 calls) drhodvus : 0.00s CPU 0.00s WALL ( 1 calls) dvqpsi_us : 0.06s CPU 0.06s WALL ( 6 calls) dvqpsi_us_on : 0.05s CPU 0.05s WALL ( 6 calls) cgsolve : 1.24s CPU 1.89s WALL ( 42 calls) ch_psi : 1.17s CPU 1.73s WALL ( 622 calls) ch_psi : 1.17s CPU 1.73s WALL ( 622 calls) h_psi : 0.78s CPU 1.10s WALL ( 622 calls) last : 0.30s CPU 0.51s WALL ( 622 calls) h_psi : 0.78s CPU 1.10s WALL ( 622 calls) add_vuspsi : 0.08s CPU 0.10s WALL ( 622 calls) incdrhoscf : 0.06s CPU 0.09s WALL ( 42 calls) drhodvus : 0.00s CPU 0.00s WALL ( 1 calls) General routines calbec : 0.28s CPU 0.36s WALL ( 1380 calls) fft : 0.26s CPU 0.69s WALL ( 454 calls) ffts : 0.01s CPU 0.02s WALL ( 106 calls) fftw : 0.53s CPU 0.82s WALL ( 24924 calls) davcio : 0.04s CPU 0.01s WALL ( 239 calls) write_rec : 0.02s CPU 0.02s WALL ( 8 calls) PHONON : 4.89s CPU 6.54s WALL This run was terminated on: 13:15:22 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=