Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:15:22 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 = 1.0000000 0.0000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 145 60 22 2350 605 152 Max 146 61 23 2353 606 153 Sum 583 241 91 9409 2421 609 Title: phonons of Pt at X 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 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 300.0000 Ry Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.550000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) 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 atomic species valence mass pseudopotential Pt 10.00 195.07800 Pt( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 6 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) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.5000000 k( 4) = ( 1.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( 1.7500000 0.2500000 -0.2500000), wk = 0.0000000 Dense grid: 9409 G-vectors FFT dimensions: ( 30, 30, 30) Smooth grid: 2421 G-vectors FFT dimensions: ( 20, 20, 20) Estimated max dynamical RAM per process > 2.31Mb Estimated total allocated dynamical RAM > 9.23Mb The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/_ph0/Pt_pbe.save/charge-density.dat Starting wfc are 12 atomic + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 15.5 total cpu time spent up to now is 1.0 secs End of band structure calculation k =-0.2500 0.2500 0.2500 ( 302 PWs) bands (ev): 8.9305 8.9305 12.7054 12.7054 12.9119 12.9119 14.1045 14.1045 15.2417 15.2417 15.8177 15.8177 29.8118 29.8118 34.7512 34.7512 38.2229 38.2229 k = 0.7500 0.2500 0.2500 ( 298 PWs) bands (ev): 10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260 16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151 32.4551 32.4551 k = 0.2500-0.2500 0.7500 ( 298 PWs) bands (ev): 10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260 16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151 32.4551 32.4551 k = 1.2500-0.2500 0.7500 ( 298 PWs) bands (ev): 10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260 16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151 32.4551 32.4551 k = 0.7500 0.2500-0.2500 ( 298 PWs) bands (ev): 10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260 16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151 32.4551 32.4551 k = 1.7500 0.2500-0.2500 ( 302 PWs) bands (ev): 8.9305 8.9305 12.7054 12.7054 12.9119 12.9119 14.1045 14.1045 15.2417 15.2417 15.8177 15.8177 29.8118 29.8118 34.7512 34.7512 38.2229 38.2229 the Fermi energy is 16.9877 ev Writing output data file Pt_pbe.save phonons of Pt at X 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 = ( 1.0000000 0.0000000 0.0000000 ) 17 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= 6 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) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.5000000 k( 4) = ( 1.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( 1.7500000 0.2500000 -0.2500000), wk = 0.0000000 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, D_4h(4/mmm) point group: Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' To be done Representation 2 2 modes -E_u X_5' M_5' To be done Alpha used in Ewald sum = 2.8000 PHONON : 2.28s CPU 2.83s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 3.2 secs av.it.: 8.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.134E-04 iter # 2 total cpu time : 3.6 secs av.it.: 11.0 thresh= 1.770E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.379E-04 iter # 3 total cpu time : 3.8 secs av.it.: 10.0 thresh= 1.838E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.835E-08 iter # 4 total cpu time : 4.1 secs av.it.: 10.7 thresh= 2.199E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.962E-10 iter # 5 total cpu time : 4.4 secs av.it.: 9.7 thresh= 1.401E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.869E-12 iter # 6 total cpu time : 4.7 secs av.it.: 10.3 thresh= 3.142E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.923E-14 iter # 7 total cpu time : 5.0 secs av.it.: 10.7 thresh= 1.387E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.811E-16 iter # 8 total cpu time : 5.3 secs av.it.: 10.3 thresh= 1.346E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.368E-18 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 5.8 secs av.it.: 7.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.878E-06 iter # 2 total cpu time : 6.3 secs av.it.: 12.0 thresh= 2.209E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.398E-07 iter # 3 total cpu time : 6.8 secs av.it.: 11.7 thresh= 7.999E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.882E-09 iter # 4 total cpu time : 7.3 secs av.it.: 11.0 thresh= 7.669E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.078E-11 iter # 5 total cpu time : 7.8 secs av.it.: 11.5 thresh= 3.284E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.549E-14 iter # 6 total cpu time : 8.3 secs av.it.: 10.3 thresh= 3.090E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.038E-15 iter # 7 total cpu time : 8.8 secs av.it.: 11.0 thresh= 5.511E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.891E-18 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 1.000000000 0.000000000 0.000000000 2 0.000000000 0.000000000 1.000000000 3 0.000000000 1.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 3.495832 [THz] = 116.608394 [cm-1] freq ( 2) = 3.495832 [THz] = 116.608394 [cm-1] freq ( 3) = 5.404933 [THz] = 180.289162 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: freq ( 1 - 2) = 116.6 [cm-1] --> E_u X_5' M_5' freq ( 3 - 3) = 180.3 [cm-1] --> A_2u X_4' M_4' init_run : 0.31s CPU 0.39s WALL ( 1 calls) electrons : 0.48s CPU 0.64s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 0.47s CPU 0.64s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 2 calls) newd : 0.08s CPU 0.09s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.00s WALL ( 69 calls) cegterg : 0.45s CPU 0.61s WALL ( 6 calls) Called by sum_band: Called by *egterg: h_psi : 1.18s CPU 1.83s WALL ( 1021 calls) s_psi : 0.29s CPU 0.40s WALL ( 2003 calls) g_psi : 0.00s CPU 0.00s WALL ( 93 calls) cdiaghg : 0.15s CPU 0.19s WALL ( 99 calls) Called by h_psi: h_psi:pot : 1.17s CPU 1.82s WALL ( 1021 calls) h_psi:calbec : 0.09s CPU 0.22s WALL ( 1021 calls) vloc_psi : 0.95s CPU 1.39s WALL ( 1021 calls) add_vuspsi : 0.13s CPU 0.21s WALL ( 1021 calls) General routines calbec : 0.31s CPU 0.55s WALL ( 2156 calls) fft : 0.20s CPU 0.34s WALL ( 445 calls) ffts : 0.00s CPU 0.01s WALL ( 73 calls) fftw : 0.78s CPU 1.24s WALL ( 41976 calls) interpolate : 0.03s CPU 0.05s WALL ( 55 calls) davcio : 0.01s CPU 0.02s WALL ( 455 calls) Parallel routines fft_scatter : 0.41s CPU 0.83s WALL ( 42494 calls) PHONON : 6.70s CPU 8.87s WALL INITIALIZATION: phq_setup : 0.02s CPU 0.02s WALL ( 1 calls) phq_init : 0.85s CPU 0.97s WALL ( 1 calls) phq_init : 0.85s CPU 0.97s WALL ( 1 calls) set_drhoc : 0.22s CPU 0.22s WALL ( 3 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.52s CPU 0.69s WALL ( 2 calls) newd : 0.08s CPU 0.09s WALL ( 2 calls) dvanqq : 0.19s CPU 0.22s WALL ( 1 calls) drho : 0.29s CPU 0.33s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.21s CPU 0.25s WALL ( 1 calls) phqscf : 4.41s CPU 6.03s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 4.41s CPU 6.03s WALL ( 1 calls) solve_linter : 4.39s CPU 6.00s WALL ( 2 calls) drhodv : 0.02s CPU 0.02s WALL ( 2 calls) dynmat0 : 0.21s CPU 0.25s WALL ( 1 calls) dynmat_us : 0.03s CPU 0.04s WALL ( 1 calls) d2ionq : 0.00s CPU 0.01s WALL ( 1 calls) dynmatcc : 0.17s CPU 0.18s WALL ( 1 calls) dynmat_us : 0.03s CPU 0.04s WALL ( 1 calls) addusdynmat : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 4.41s CPU 6.03s WALL ( 1 calls) solve_linter : 4.39s CPU 6.00s WALL ( 2 calls) solve_linter : 4.39s CPU 6.00s WALL ( 2 calls) dvqpsi_us : 0.07s CPU 0.09s WALL ( 9 calls) ortho : 0.06s CPU 0.11s WALL ( 66 calls) cgsolve : 1.71s CPU 2.57s WALL ( 66 calls) incdrhoscf : 0.08s CPU 0.12s WALL ( 66 calls) addusddens : 0.76s CPU 0.94s WALL ( 17 calls) vpsifft : 0.04s CPU 0.07s WALL ( 57 calls) dv_of_drho : 0.09s CPU 0.11s WALL ( 22 calls) mix_pot : 0.02s CPU 0.03s WALL ( 15 calls) psymdvscf : 0.57s CPU 0.68s WALL ( 15 calls) newdq : 0.92s CPU 1.16s WALL ( 15 calls) adddvscf : 0.02s CPU 0.03s WALL ( 57 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) dvqpsi_us : 0.07s CPU 0.09s WALL ( 9 calls) dvqpsi_us_on : 0.06s CPU 0.07s WALL ( 9 calls) cgsolve : 1.71s CPU 2.57s WALL ( 66 calls) ch_psi : 1.66s CPU 2.47s WALL ( 916 calls) ch_psi : 1.66s CPU 2.47s WALL ( 916 calls) h_psi : 1.18s CPU 1.83s WALL ( 1021 calls) last : 0.50s CPU 0.69s WALL ( 916 calls) h_psi : 1.18s CPU 1.83s WALL ( 1021 calls) add_vuspsi : 0.13s CPU 0.21s WALL ( 1021 calls) incdrhoscf : 0.08s CPU 0.12s WALL ( 66 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) General routines calbec : 0.31s CPU 0.55s WALL ( 2156 calls) fft : 0.20s CPU 0.34s WALL ( 445 calls) ffts : 0.00s CPU 0.01s WALL ( 73 calls) fftw : 0.78s CPU 1.24s WALL ( 41976 calls) davcio : 0.01s CPU 0.02s WALL ( 455 calls) write_rec : 0.04s CPU 0.04s WALL ( 17 calls) PHONON : 6.70s CPU 8.87s WALL This run was terminated on: 13:15:31 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=