Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:16:14 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/nickel.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 PBE PBE ( 1 4 3 4 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 112 40 15 1604 351 82 Max 113 41 16 1607 354 83 Sum 451 163 61 6423 1411 331 Check: negative/imaginary core charge= -0.000020 0.000000 Calculation of q = 0.0000000 0.0000000 1.0000000 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 112 40 21 1604 351 132 Max 113 41 22 1607 354 135 Sum 451 163 85 6423 1411 531 Title: phonons of Ni at X bravais-lattice index = 2 lattice parameter (alat) = 6.6500 a.u. unit-cell volume = 73.5199 (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 = 27.0000 Ry charge density cutoff = 300.0000 Ry Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) Noncollinear calculation without spin-orbit celldm(1)= 6.650000 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 Ni read from file: ./Ni.pbe-nd-rrkjus.UPF MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) 16 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 216 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 6423 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 1.61Mb Estimated total allocated dynamical RAM > 6.44Mb Check: negative/imaginary core charge= -0.000020 0.000000 The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/_ph0/nickel.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 = 14.2 total cpu time spent up to now is 18.4 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 14.2603 ev Writing output data file nickel.save Fixed quantization axis for GGA: -0.000000 1.000000 -0.000000 phonons of Ni at X bravais-lattice index = 2 lattice parameter (alat) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 27.0000 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 PBE PBE ( 1 4 3 4 0 0) Noncollinear calculation without spin-orbit celldm(1)= 6.65000 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 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 1.0000000 ) 8 Sym.Ops. (no q -> -q+G ) G cutoff = 336.0507 ( 1607 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 120.9783 ( 354 G-vectors) smooth grid: ( 15, 15, 15) number of k points= 216 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 PseudoPot. # 1 for Ni read from file: ./Ni.pbe-nd-rrkjus.UPF MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients Mode symmetry, D_2h (mmm) point group: Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -B_1u To be done Representation 2 1 modes -B_2u To be done Representation 3 1 modes -B_3u To be done Alpha used in Ewald sum = 2.8000 PHONON : 18.15s CPU 23.25s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 25.7 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.476E-05 iter # 2 total cpu time : 28.1 secs av.it.: 7.7 thresh= 7.400E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.185E-05 iter # 3 total cpu time : 30.7 secs av.it.: 7.2 thresh= 5.643E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.082E-09 iter # 4 total cpu time : 33.3 secs av.it.: 7.3 thresh= 6.389E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.666E-11 iter # 5 total cpu time : 35.5 secs av.it.: 6.6 thresh= 6.055E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.176E-12 iter # 6 total cpu time : 37.8 secs av.it.: 7.1 thresh= 1.085E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.548E-15 iter # 7 total cpu time : 40.2 secs av.it.: 7.3 thresh= 7.448E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.637E-17 iter # 8 total cpu time : 42.6 secs av.it.: 7.2 thresh= 8.739E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.260E-17 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 44.9 secs av.it.: 4.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.625E-06 iter # 2 total cpu time : 47.4 secs av.it.: 7.9 thresh= 2.574E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.584E-07 iter # 3 total cpu time : 49.9 secs av.it.: 7.7 thresh= 5.083E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.503E-09 iter # 4 total cpu time : 52.2 secs av.it.: 7.1 thresh= 3.877E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.603E-12 iter # 5 total cpu time : 54.6 secs av.it.: 7.2 thresh= 1.613E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.865E-14 iter # 6 total cpu time : 57.0 secs av.it.: 7.4 thresh= 2.422E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.505E-15 iter # 7 total cpu time : 59.5 secs av.it.: 8.0 thresh= 5.005E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.891E-17 iter # 8 total cpu time : 62.3 secs av.it.: 7.9 thresh= 7.676E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.594E-18 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 64.8 secs av.it.: 4.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.625E-06 iter # 2 total cpu time : 67.3 secs av.it.: 7.9 thresh= 2.574E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.584E-07 iter # 3 total cpu time : 70.1 secs av.it.: 7.7 thresh= 5.083E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.503E-09 iter # 4 total cpu time : 72.5 secs av.it.: 7.1 thresh= 3.877E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.603E-12 iter # 5 total cpu time : 74.9 secs av.it.: 7.2 thresh= 1.613E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.865E-14 iter # 6 total cpu time : 77.3 secs av.it.: 7.4 thresh= 2.422E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.506E-15 iter # 7 total cpu time : 79.8 secs av.it.: 8.0 thresh= 5.006E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.893E-17 iter # 8 total cpu time : 82.3 secs av.it.: 7.9 thresh= 7.677E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.679E-18 End of self-consistent calculation Convergence has been achieved Number of q in the star = 2 List of q in the star: 1 0.000000000 0.000000000 1.000000000 2 1.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 1.000000000 ) ************************************************************************** freq ( 1) = 6.382312 [THz] = 212.891027 [cm-1] freq ( 2) = 6.382357 [THz] = 212.892523 [cm-1] freq ( 3) = 8.906622 [THz] = 297.092916 [cm-1] ************************************************************************** Mode symmetry, D_2h (mmm) [C_2h (2/m) ] magnetic point group: freq ( 1 - 1) = 212.9 [cm-1] --> B_2u freq ( 2 - 2) = 212.9 [cm-1] --> B_3u freq ( 3 - 3) = 297.1 [cm-1] --> B_1u init_run : 0.24s CPU 0.35s WALL ( 1 calls) electrons : 14.23s CPU 18.03s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 14.22s CPU 18.02s WALL ( 1 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 2 calls) newd : 0.02s CPU 0.03s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.16s WALL ( 3564 calls) cegterg : 13.58s CPU 17.15s WALL ( 223 calls) Called by sum_band: Called by *egterg: h_psi : 26.25s CPU 35.84s WALL ( 26146 calls) s_psi : 3.88s CPU 4.71s WALL ( 51384 calls) g_psi : 0.02s CPU 0.03s WALL ( 3061 calls) cdiaghg : 6.18s CPU 7.42s WALL ( 3277 calls) Called by h_psi: h_psi:pot : 26.06s CPU 35.67s WALL ( 26146 calls) h_psi:calbec : 2.20s CPU 3.06s WALL ( 26146 calls) vloc_psi : 21.81s CPU 29.98s WALL ( 26146 calls) add_vuspsi : 1.96s CPU 2.54s WALL ( 26146 calls) General routines calbec : 5.23s CPU 7.47s WALL ( 57108 calls) fft : 0.37s CPU 0.71s WALL ( 1264 calls) ffts : 0.01s CPU 0.03s WALL ( 548 calls) fftw : 19.91s CPU 28.91s WALL ( 1249472 calls) interpolate : 0.06s CPU 0.07s WALL ( 212 calls) davcio : 0.18s CPU 0.31s WALL ( 14046 calls) Parallel routines fft_scatter : 10.70s CPU 18.24s WALL ( 1251284 calls) PHONON : 1m 1.50s CPU 1m22.48s WALL INITIALIZATION: phq_setup : 0.10s CPU 0.12s WALL ( 1 calls) phq_init : 2.80s CPU 3.75s WALL ( 1 calls) phq_init : 2.80s CPU 3.75s WALL ( 1 calls) set_drhoc : 0.16s CPU 0.20s WALL ( 3 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.37s CPU 0.53s WALL ( 2 calls) newd : 0.02s CPU 0.03s WALL ( 2 calls) dvanqq : 0.11s CPU 0.16s WALL ( 1 calls) drho : 1.97s CPU 2.64s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.55s CPU 0.72s WALL ( 1 calls) phqscf : 43.34s CPU 59.22s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 43.34s CPU 59.22s WALL ( 1 calls) solve_linter : 42.96s CPU 58.74s WALL ( 3 calls) drhodv : 0.38s CPU 0.47s WALL ( 3 calls) dynmat0 : 0.55s CPU 0.72s WALL ( 1 calls) dynmat_us : 0.42s CPU 0.58s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.12s CPU 0.14s WALL ( 1 calls) dynmat_us : 0.42s CPU 0.58s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 43.34s CPU 59.22s WALL ( 1 calls) solve_linter : 42.96s CPU 58.74s WALL ( 3 calls) solve_linter : 42.96s CPU 58.74s WALL ( 3 calls) dvqpsi_us : 1.36s CPU 1.68s WALL ( 324 calls) ortho : 1.49s CPU 2.26s WALL ( 2592 calls) cgsolve : 31.52s CPU 43.36s WALL ( 2592 calls) incdrhoscf : 3.14s CPU 4.07s WALL ( 2592 calls) addusddens : 0.58s CPU 0.66s WALL ( 27 calls) vpsifft : 1.85s CPU 2.83s WALL ( 2268 calls) dv_of_drho : 0.32s CPU 0.43s WALL ( 24 calls) mix_pot : 0.04s CPU 0.09s WALL ( 24 calls) psymdvscf : 0.31s CPU 0.36s WALL ( 24 calls) newdq : 0.46s CPU 0.55s WALL ( 24 calls) adddvscf : 0.54s CPU 0.70s WALL ( 2268 calls) drhodvus : 0.00s CPU 0.00s WALL ( 3 calls) dvqpsi_us : 1.36s CPU 1.68s WALL ( 324 calls) dvqpsi_us_on : 1.02s CPU 1.07s WALL ( 324 calls) cgsolve : 31.52s CPU 43.36s WALL ( 2592 calls) ch_psi : 30.22s CPU 41.31s WALL ( 22646 calls) ch_psi : 30.22s CPU 41.31s WALL ( 22646 calls) h_psi : 26.25s CPU 35.84s WALL ( 26146 calls) last : 6.29s CPU 8.84s WALL ( 22646 calls) h_psi : 26.25s CPU 35.84s WALL ( 26146 calls) add_vuspsi : 1.96s CPU 2.54s WALL ( 26146 calls) incdrhoscf : 3.14s CPU 4.07s WALL ( 2592 calls) drhodvus : 0.00s CPU 0.00s WALL ( 3 calls) General routines calbec : 5.23s CPU 7.47s WALL ( 57108 calls) fft : 0.37s CPU 0.71s WALL ( 1264 calls) ffts : 0.01s CPU 0.03s WALL ( 548 calls) fftw : 19.91s CPU 28.91s WALL ( 1249472 calls) davcio : 0.18s CPU 0.31s WALL ( 14046 calls) write_rec : 0.04s CPU 0.06s WALL ( 27 calls) PHONON : 1m 1.50s CPU 1m22.49s WALL This run was terminated on: 13:17:36 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=