Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:11:59 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/platinum.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 PZ NOGX NOGC ( 1 1 0 0 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 118 55 18 1712 556 102 Max 119 56 19 1715 558 104 Sum 475 223 73 6855 2229 411 Check: negative/imaginary core charge= -0.000004 0.000000 Calculation of q = 0.0000000 0.0000000 0.0000000 phonons of Pt at Gamma bravais-lattice index = 2 lattice parameter (alat) = 7.4200 a.u. unit-cell volume = 102.1296 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 30.0000 Ry charge density cut-off = 250.0000 Ry convergence threshold = 1.0E-16 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.42000 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 = 348.6487 ( 1715 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 167.3514 ( 557 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-pz-n-rrkjus.UPF MD5 check sum: 4baafe8ec1942611396c7a5466f52249 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 = 2.6000 PHONON : 0.95s CPU 1.11s 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) = 1.0340E-25 -3.1347E-38 Pert. # 3: Fermi energy shift (Ry) = 1.7233E-25 0.0000E+00 iter # 1 total cpu time : 1.5 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.745E-07 Pert. # 1: Fermi energy shift (Ry) = -6.8932E-26 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 3.4466E-26 -4.8979E-40 Pert. # 3: Fermi energy shift (Ry) = -6.8932E-26 6.1224E-41 iter # 2 total cpu time : 2.0 secs av.it.: 12.3 thresh= 7.579E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.681E-08 Pert. # 1: Fermi energy shift (Ry) = 2.0680E-25 6.1224E-41 Pert. # 2: Fermi energy shift (Ry) = 3.4466E-26 3.0612E-41 Pert. # 3: Fermi energy shift (Ry) = -1.7233E-25 0.0000E+00 iter # 3 total cpu time : 2.4 secs av.it.: 11.3 thresh= 1.297E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.464E-10 Pert. # 1: Fermi energy shift (Ry) = -2.0680E-25 -3.0612E-41 Pert. # 2: Fermi energy shift (Ry) = -1.7233E-25 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = -1.7233E-25 3.0612E-41 iter # 4 total cpu time : 2.9 secs av.it.: 10.2 thresh= 2.543E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.837E-13 Pert. # 1: Fermi energy shift (Ry) = 6.8932E-26 3.0612E-41 Pert. # 2: Fermi energy shift (Ry) = -6.8932E-26 -1.5306E-41 Pert. # 3: Fermi energy shift (Ry) = -3.4466E-26 3.0612E-41 iter # 5 total cpu time : 3.3 secs av.it.: 11.5 thresh= 4.287E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.773E-15 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -1.3786E-25 4.5918E-41 Pert. # 3: Fermi energy shift (Ry) = -3.4466E-26 1.5306E-41 iter # 6 total cpu time : 3.7 secs av.it.: 10.3 thresh= 5.266E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.185E-17 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) = 0.178931 [THz] = 5.968504 [cm-1] freq ( 2) = 0.178931 [THz] = 5.968504 [cm-1] freq ( 3) = 0.178931 [THz] = 5.968504 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1 - 3) = 6.0 [cm-1] --> T_1u G_15 G_4- I PHONON : 3.25s CPU 3.77s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.49s CPU 0.53s WALL ( 1 calls) phq_init : 0.49s CPU 0.53s WALL ( 1 calls) set_drhoc : 0.14s CPU 0.15s WALL ( 3 calls) init_vloc : 0.00s CPU 0.01s WALL ( 1 calls) init_us_1 : 0.24s CPU 0.33s WALL ( 1 calls) newd : 0.03s CPU 0.03s WALL ( 1 calls) dvanqq : 0.11s CPU 0.12s WALL ( 1 calls) drho : 0.15s CPU 0.16s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.13s CPU 0.14s WALL ( 1 calls) phqscf : 2.29s CPU 2.64s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 2.29s CPU 2.64s WALL ( 1 calls) solve_linter : 2.28s CPU 2.63s WALL ( 1 calls) drhodv : 0.01s CPU 0.01s WALL ( 1 calls) dynmat0 : 0.13s CPU 0.14s WALL ( 1 calls) dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.10s CPU 0.10s WALL ( 1 calls) dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls) addusdynmat : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 2.29s CPU 2.64s WALL ( 1 calls) solve_linter : 2.28s CPU 2.63s WALL ( 1 calls) solve_linter : 2.28s CPU 2.63s WALL ( 1 calls) dvqpsi_us : 0.05s CPU 0.06s WALL ( 6 calls) ortho : 0.03s CPU 0.04s WALL ( 36 calls) cgsolve : 0.86s CPU 1.04s WALL ( 36 calls) incdrhoscf : 0.05s CPU 0.05s WALL ( 36 calls) addusddens : 0.16s CPU 0.18s WALL ( 7 calls) vpsifft : 0.03s CPU 0.03s WALL ( 30 calls) dv_of_drho : 0.01s CPU 0.01s WALL ( 18 calls) mix_pot : 0.01s CPU 0.01s WALL ( 6 calls) ef_shift : 0.01s CPU 0.01s WALL ( 7 calls) localdos : 0.02s CPU 0.02s WALL ( 1 calls) psymdvscf : 0.70s CPU 0.73s WALL ( 6 calls) newdq : 0.31s CPU 0.33s WALL ( 6 calls) adddvscf : 0.02s CPU 0.02s WALL ( 30 calls) drhodvus : 0.00s CPU 0.00s WALL ( 1 calls) dvqpsi_us : 0.05s CPU 0.06s WALL ( 6 calls) dvqpsi_us_on : 0.05s CPU 0.05s WALL ( 6 calls) cgsolve : 0.86s CPU 1.04s WALL ( 36 calls) ch_psi : 0.82s CPU 0.99s WALL ( 512 calls) ch_psi : 0.82s CPU 0.99s WALL ( 512 calls) h_psi : 0.52s CPU 0.66s WALL ( 512 calls) last : 0.23s CPU 0.24s WALL ( 512 calls) h_psi : 0.52s CPU 0.66s WALL ( 512 calls) add_vuspsi : 0.06s CPU 0.08s WALL ( 512 calls) incdrhoscf : 0.05s CPU 0.05s WALL ( 36 calls) drhodvus : 0.00s CPU 0.00s WALL ( 1 calls) General routines calbec : 0.16s CPU 0.18s WALL ( 1148 calls) fft : 0.07s CPU 0.13s WALL ( 215 calls) ffts : 0.00s CPU 0.00s WALL ( 100 calls) fftw : 0.37s CPU 0.45s WALL ( 20636 calls) davcio : 0.01s CPU 0.01s WALL ( 204 calls) write_rec : 0.01s CPU 0.01s WALL ( 7 calls) PHONON : 3.25s CPU 3.77s WALL This run was terminated on: 13:12: 3 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=