Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:12: 3 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 = 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 118 55 22 1712 556 152 Max 119 56 23 1715 558 153 Sum 475 223 91 6855 2229 609 Title: phonons of Pt at X 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 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 250.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.420000 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-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 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: 6855 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 2229 G-vectors FFT dimensions: ( 20, 20, 20) Estimated max dynamical RAM per process > 1.79Mb Estimated total allocated dynamical RAM > 7.17Mb Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/_ph0/platinum.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 = 15.2 total cpu time spent up to now is 0.9 secs End of band structure calculation k =-0.2500 0.2500 0.2500 ( 289 PWs) bands (ev): 9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744 16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701 39.8081 39.8081 k = 0.7500 0.2500 0.2500 ( 283 PWs) bands (ev): 11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889 17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343 33.8373 33.8373 k = 0.2500-0.2500 0.7500 ( 283 PWs) bands (ev): 11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889 17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343 33.8373 33.8373 k = 1.2500-0.2500 0.7500 ( 283 PWs) bands (ev): 11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889 17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343 33.8373 33.8373 k = 0.7500 0.2500-0.2500 ( 283 PWs) bands (ev): 11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889 17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343 33.8373 33.8373 k = 1.7500 0.2500-0.2500 ( 289 PWs) bands (ev): 9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744 16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701 39.8081 39.8081 the Fermi energy is 17.9731 ev Writing output data file platinum.save phonons of Pt at X 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 = ( 1.0000000 0.0000000 0.0000000 ) 17 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= 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-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, 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 = 2.6000 PHONON : 1.96s CPU 2.34s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 2.5 secs av.it.: 8.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.837E-04 iter # 2 total cpu time : 2.7 secs av.it.: 10.7 thresh= 2.199E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.208E-04 iter # 3 total cpu time : 2.9 secs av.it.: 9.3 thresh= 2.282E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.227E-08 iter # 4 total cpu time : 3.1 secs av.it.: 10.7 thresh= 1.492E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.950E-10 iter # 5 total cpu time : 3.4 secs av.it.: 9.7 thresh= 1.396E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.734E-12 iter # 6 total cpu time : 3.6 secs av.it.: 10.3 thresh= 2.176E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.745E-15 iter # 7 total cpu time : 3.8 secs av.it.: 10.7 thresh= 8.213E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.979E-16 iter # 8 total cpu time : 4.0 secs av.it.: 10.0 thresh= 1.726E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.378E-18 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 4.4 secs av.it.: 7.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.681E-06 iter # 2 total cpu time : 4.7 secs av.it.: 11.5 thresh= 2.771E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.049E-06 iter # 3 total cpu time : 5.1 secs av.it.: 11.2 thresh= 1.024E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.459E-09 iter # 4 total cpu time : 5.5 secs av.it.: 11.2 thresh= 4.959E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.590E-12 iter # 5 total cpu time : 5.8 secs av.it.: 11.0 thresh= 2.142E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.683E-14 iter # 6 total cpu time : 6.2 secs av.it.: 11.0 thresh= 2.164E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.103E-16 iter # 7 total cpu time : 6.5 secs av.it.: 10.7 thresh= 2.665E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.031E-19 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) = 3.691550 [THz] = 123.136841 [cm-1] freq ( 2) = 3.691550 [THz] = 123.136841 [cm-1] freq ( 3) = 5.815216 [THz] = 193.974741 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: freq ( 1 - 2) = 123.1 [cm-1] --> E_u X_5' M_5' freq ( 3 - 3) = 194.0 [cm-1] --> A_2u X_4' M_4' init_run : 0.25s CPU 0.29s WALL ( 1 calls) electrons : 0.50s CPU 0.66s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.50s CPU 0.65s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) newd : 0.05s CPU 0.06s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 69 calls) cegterg : 0.45s CPU 0.59s WALL ( 6 calls) Called by sum_band: Called by *egterg: h_psi : 1.16s CPU 1.47s WALL ( 1007 calls) s_psi : 0.27s CPU 0.34s WALL ( 1977 calls) g_psi : 0.00s CPU 0.00s WALL ( 91 calls) cdiaghg : 0.16s CPU 0.18s WALL ( 97 calls) Called by h_psi: h_psi:pot : 1.15s CPU 1.46s WALL ( 1007 calls) h_psi:calbec : 0.15s CPU 0.17s WALL ( 1007 calls) vloc_psi : 0.87s CPU 1.13s WALL ( 1007 calls) add_vuspsi : 0.13s CPU 0.15s WALL ( 1007 calls) General routines calbec : 0.32s CPU 0.37s WALL ( 2130 calls) fft : 0.10s CPU 0.19s WALL ( 221 calls) ffts : 0.00s CPU 0.00s WALL ( 73 calls) fftw : 0.83s CPU 1.05s WALL ( 41356 calls) interpolate : 0.00s CPU 0.01s WALL ( 55 calls) davcio : 0.01s CPU 0.02s WALL ( 455 calls) Parallel routines fft_scatter : 0.48s CPU 0.67s WALL ( 41650 calls) PHONON : 5.56s CPU 6.52s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.01s WALL ( 1 calls) phq_init : 0.65s CPU 0.72s WALL ( 1 calls) phq_init : 0.65s CPU 0.72s WALL ( 1 calls) set_drhoc : 0.16s CPU 0.16s WALL ( 3 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.45s CPU 0.58s WALL ( 2 calls) newd : 0.05s CPU 0.06s WALL ( 2 calls) dvanqq : 0.14s CPU 0.15s WALL ( 1 calls) drho : 0.26s CPU 0.31s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.14s CPU 0.15s WALL ( 1 calls) phqscf : 3.59s CPU 4.17s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 3.59s CPU 4.17s WALL ( 1 calls) solve_linter : 3.58s CPU 4.15s WALL ( 2 calls) drhodv : 0.02s CPU 0.02s WALL ( 2 calls) dynmat0 : 0.14s CPU 0.15s WALL ( 1 calls) dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.10s CPU 0.10s WALL ( 1 calls) dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls) addusdynmat : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 3.59s CPU 4.17s WALL ( 1 calls) solve_linter : 3.58s CPU 4.15s WALL ( 2 calls) solve_linter : 3.58s CPU 4.15s WALL ( 2 calls) dvqpsi_us : 0.07s CPU 0.09s WALL ( 9 calls) ortho : 0.04s CPU 0.07s WALL ( 66 calls) cgsolve : 1.58s CPU 1.91s WALL ( 66 calls) incdrhoscf : 0.11s CPU 0.10s WALL ( 66 calls) addusddens : 0.58s CPU 0.63s WALL ( 17 calls) vpsifft : 0.07s CPU 0.08s WALL ( 57 calls) dv_of_drho : 0.00s CPU 0.03s WALL ( 22 calls) mix_pot : 0.02s CPU 0.01s WALL ( 15 calls) psymdvscf : 0.39s CPU 0.42s WALL ( 15 calls) newdq : 0.68s CPU 0.76s WALL ( 15 calls) adddvscf : 0.03s 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 : 1.58s CPU 1.91s WALL ( 66 calls) ch_psi : 1.50s CPU 1.82s WALL ( 904 calls) ch_psi : 1.50s CPU 1.82s WALL ( 904 calls) h_psi : 1.16s CPU 1.47s WALL ( 1007 calls) last : 0.36s CPU 0.47s WALL ( 904 calls) h_psi : 1.16s CPU 1.47s WALL ( 1007 calls) add_vuspsi : 0.13s CPU 0.15s WALL ( 1007 calls) incdrhoscf : 0.11s CPU 0.10s WALL ( 66 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) General routines calbec : 0.32s CPU 0.37s WALL ( 2130 calls) fft : 0.10s CPU 0.19s WALL ( 221 calls) ffts : 0.00s CPU 0.00s WALL ( 73 calls) fftw : 0.83s CPU 1.05s WALL ( 41356 calls) davcio : 0.01s CPU 0.02s WALL ( 455 calls) write_rec : 0.01s CPU 0.03s WALL ( 17 calls) PHONON : 5.56s CPU 6.52s WALL This run was terminated on: 13:12:10 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=