Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 17:17:27 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/graphite.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 = VDW-DF2 ( 1 4 13 0 2 0) Any further DFT definition will be discarded Please, verify this is what you really want file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 65 46 15 2276 1235 259 Max 67 47 16 2279 1237 264 Sum 265 187 61 9111 4943 1045 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % % % You are using vdW-DF, which was implemented by the Thonhauser group. % % Please cite the following two papers that made this development % % possible and the two reviews that describe the various versions: % % % % T. Thonhauser et al., PRL 115, 136402 (2015). % % T. Thonhauser et al., PRB 76, 125112 (2007). % % K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). % % D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). % % % % % % If you are calculating the stress with vdW-DF, please also cite: % % % % R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). % % % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Calculation of q = 0.0000000 0.0000000 0.0000000 phonons of graphite bravais-lattice index = 4 lattice parameter (alat) = 4.6463 a.u. unit-cell volume = 224.3370 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 kinetic-energy cut-off = 30.0000 Ry charge density cut-off = 180.0000 Ry convergence threshold = 1.0E-18 beta = 0.7000 number of iterations used = 4 Exchange-correlation = VDW-DF2 ( 1 4 13 0 2 0) celldm(1)= 4.64630 celldm(2)= 0.00000 celldm(3)= 2.58254 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 2.5825 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 -0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 -0.0000 0.3872 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 C 12.0107 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0107 tau( 2) = ( -0.00000 0.57735 0.00000 ) 3 C 12.0107 tau( 3) = ( 0.00000 0.00000 1.29127 ) 4 C 12.0107 tau( 4) = ( 0.50000 0.28868 1.29127 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 98.4301 ( 2279 G-vectors) FFT grid: ( 20, 20, 54) G cutoff = 65.6201 ( 1236 G-vectors) smooth grid: ( 18, 18, 45) number of k points= 6 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.2165064 0.0968038), wk = 0.2500000 k( 2) = ( 0.1250000 0.5051815 0.0968038), wk = 0.5000000 k( 3) = ( 0.1250000 -0.3608439 0.0968038), wk = 0.5000000 k( 4) = ( 0.1250000 -0.0721688 0.0968038), wk = 0.2500000 k( 5) = ( 0.3750000 0.6495191 0.0968038), wk = 0.2500000 k( 6) = ( 0.3750000 -0.2165064 0.0968038), wk = 0.2500000 PseudoPot. # 1 for C read from file: ./C.pbe-rrkjus.UPF MD5 check sum: 00fb224312de0c5b6853bd333518df6f Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 627 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, D_6h(6/mmm) point group: Atomic displacements: There are 8 irreducible representations Representation 1 1 modes -B_1g To be done Representation 2 1 modes -B_1g To be done Representation 3 2 modes -E_2g To be done Representation 4 2 modes -E_2g To be done Representation 5 1 modes -A_2u To be done Representation 6 1 modes -A_2u To be done Representation 7 2 modes -E_1u To be done Representation 8 2 modes -E_1u To be done Alpha used in Ewald sum = 1.8000 PHONON : 0.99s CPU 1.12s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 1.4 secs av.it.: 5.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.156E-04 iter # 2 total cpu time : 1.8 secs av.it.: 7.0 thresh= 1.468E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.008E-04 iter # 3 total cpu time : 2.1 secs av.it.: 6.3 thresh= 1.734E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.720E-08 iter # 4 total cpu time : 2.5 secs av.it.: 6.8 thresh= 2.173E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.776E-10 iter # 5 total cpu time : 2.8 secs av.it.: 6.3 thresh= 2.185E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.260E-11 iter # 6 total cpu time : 3.1 secs av.it.: 6.5 thresh= 4.754E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.673E-13 iter # 7 total cpu time : 3.5 secs av.it.: 6.3 thresh= 4.090E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.383E-16 iter # 8 total cpu time : 3.8 secs av.it.: 6.7 thresh= 2.094E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.298E-17 iter # 9 total cpu time : 4.1 secs av.it.: 6.2 thresh= 3.603E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.129E-19 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 4.5 secs av.it.: 5.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.148E-04 iter # 2 total cpu time : 4.8 secs av.it.: 7.2 thresh= 1.466E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.002E-04 iter # 3 total cpu time : 5.1 secs av.it.: 6.3 thresh= 1.733E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.731E-08 iter # 4 total cpu time : 5.4 secs av.it.: 6.7 thresh= 2.394E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.069E-10 iter # 5 total cpu time : 5.8 secs av.it.: 6.5 thresh= 2.659E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.453E-11 iter # 6 total cpu time : 6.1 secs av.it.: 6.5 thresh= 4.953E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.058E-13 iter # 7 total cpu time : 6.4 secs av.it.: 6.2 thresh= 4.537E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.872E-16 iter # 8 total cpu time : 6.8 secs av.it.: 6.5 thresh= 2.207E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.191E-17 iter # 9 total cpu time : 7.1 secs av.it.: 6.3 thresh= 3.451E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.823E-19 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 7.7 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.240E-07 iter # 2 total cpu time : 8.5 secs av.it.: 8.9 thresh= 5.693E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.141E-08 iter # 3 total cpu time : 9.1 secs av.it.: 7.8 thresh= 1.068E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.821E-10 iter # 4 total cpu time : 9.8 secs av.it.: 7.3 thresh= 2.413E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.465E-12 iter # 5 total cpu time : 10.5 secs av.it.: 7.8 thresh= 1.210E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.318E-14 iter # 6 total cpu time : 11.1 secs av.it.: 7.8 thresh= 2.078E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.141E-16 iter # 7 total cpu time : 11.8 secs av.it.: 7.2 thresh= 1.463E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.933E-17 iter # 8 total cpu time : 12.4 secs av.it.: 7.3 thresh= 4.397E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.579E-20 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 13.0 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.708E-07 iter # 2 total cpu time : 13.7 secs av.it.: 9.0 thresh= 5.204E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.316E-09 iter # 3 total cpu time : 14.4 secs av.it.: 8.2 thresh= 7.291E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.202E-10 iter # 4 total cpu time : 15.0 secs av.it.: 7.4 thresh= 1.789E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.550E-13 iter # 5 total cpu time : 15.7 secs av.it.: 7.8 thresh= 9.247E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.805E-14 iter # 6 total cpu time : 16.4 secs av.it.: 7.8 thresh= 1.675E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.470E-16 iter # 7 total cpu time : 17.0 secs av.it.: 7.3 thresh= 1.213E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.352E-17 iter # 8 total cpu time : 17.7 secs av.it.: 7.4 thresh= 3.677E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.829E-20 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 7 Self-consistent Calculation iter # 1 total cpu time : 18.0 secs av.it.: 4.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.459E-06 iter # 2 total cpu time : 18.3 secs av.it.: 7.3 thresh= 2.731E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.723E-07 iter # 3 total cpu time : 18.7 secs av.it.: 7.3 thresh= 6.102E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.809E-09 iter # 4 total cpu time : 19.0 secs av.it.: 6.7 thresh= 9.904E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.718E-11 iter # 5 total cpu time : 19.3 secs av.it.: 7.0 thresh= 7.562E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.771E-12 iter # 6 total cpu time : 19.6 secs av.it.: 6.3 thresh= 1.665E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.928E-15 iter # 7 total cpu time : 20.0 secs av.it.: 6.5 thresh= 6.267E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.330E-16 iter # 8 total cpu time : 20.3 secs av.it.: 6.8 thresh= 1.825E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.123E-18 iter # 9 total cpu time : 20.6 secs av.it.: 6.5 thresh= 1.060E-10 alpha_mix = 0.700 |ddv_scf|^2 = 7.625E-20 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 8 Self-consistent Calculation iter # 1 total cpu time : 20.9 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.384E-06 iter # 2 total cpu time : 21.3 secs av.it.: 7.3 thresh= 2.717E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.723E-07 iter # 3 total cpu time : 21.6 secs av.it.: 7.3 thresh= 6.101E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.087E-09 iter # 4 total cpu time : 21.9 secs av.it.: 6.5 thresh= 7.802E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.868E-11 iter # 5 total cpu time : 22.3 secs av.it.: 7.2 thresh= 5.355E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.182E-12 iter # 6 total cpu time : 22.6 secs av.it.: 5.3 thresh= 1.087E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.758E-15 iter # 7 total cpu time : 22.9 secs av.it.: 5.8 thresh= 6.131E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.715E-16 iter # 8 total cpu time : 23.2 secs av.it.: 6.5 thresh= 1.648E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.634E-19 End of self-consistent calculation Convergence has been achieved Representation # 7 modes # 9 10 Self-consistent Calculation iter # 1 total cpu time : 23.8 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.741E-07 iter # 2 total cpu time : 24.5 secs av.it.: 9.0 thresh= 5.235E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.770E-09 iter # 3 total cpu time : 25.2 secs av.it.: 8.2 thresh= 7.596E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.375E-10 iter # 4 total cpu time : 25.8 secs av.it.: 7.5 thresh= 1.837E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.802E-13 iter # 5 total cpu time : 26.5 secs av.it.: 7.7 thresh= 9.900E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.416E-14 iter # 6 total cpu time : 27.1 secs av.it.: 7.6 thresh= 1.848E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.474E-16 iter # 7 total cpu time : 27.8 secs av.it.: 7.2 thresh= 1.214E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.466E-17 iter # 8 total cpu time : 28.4 secs av.it.: 7.2 thresh= 3.829E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.783E-20 End of self-consistent calculation Convergence has been achieved Representation # 8 modes # 11 12 Self-consistent Calculation iter # 1 total cpu time : 29.0 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.162E-07 iter # 2 total cpu time : 29.9 secs av.it.: 9.0 thresh= 5.623E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.064E-08 iter # 3 total cpu time : 30.6 secs av.it.: 7.9 thresh= 1.032E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.502E-10 iter # 4 total cpu time : 31.3 secs av.it.: 7.2 thresh= 2.346E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.674E-13 iter # 5 total cpu time : 32.0 secs av.it.: 8.1 thresh= 9.314E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.320E-14 iter # 6 total cpu time : 32.6 secs av.it.: 7.9 thresh= 1.822E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.015E-16 iter # 7 total cpu time : 33.3 secs av.it.: 7.2 thresh= 1.420E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.727E-17 iter # 8 total cpu time : 33.9 secs av.it.: 7.4 thresh= 4.156E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.838E-20 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) = -9.639314 [THz] = -321.532910 [cm-1] freq ( 2) = -9.395641 [THz] = -313.404841 [cm-1] freq ( 3) = -9.395641 [THz] = -313.404841 [cm-1] freq ( 4) = -9.206170 [THz] = -307.084769 [cm-1] freq ( 5) = -9.206170 [THz] = -307.084769 [cm-1] freq ( 6) = -7.304758 [THz] = -243.660495 [cm-1] freq ( 7) = 24.238183 [THz] = 808.498743 [cm-1] freq ( 8) = 24.495983 [THz] = 817.098056 [cm-1] freq ( 9) = 45.566663 [THz] = 1519.940263 [cm-1] freq ( 10) = 45.566663 [THz] = 1519.940263 [cm-1] freq ( 11) = 46.059841 [THz] = 1536.390921 [cm-1] freq ( 12) = 46.059841 [THz] = 1536.390921 [cm-1] ************************************************************************** Mode symmetry, D_6h(6/mmm) point group: freq ( 1 - 1) = -321.5 [cm-1] --> A_2u I freq ( 2 - 3) = -313.4 [cm-1] --> E_1u I freq ( 4 - 5) = -307.1 [cm-1] --> E_2g R freq ( 6 - 6) = -243.7 [cm-1] --> B_1g freq ( 7 - 7) = 808.5 [cm-1] --> B_1g freq ( 8 - 8) = 817.1 [cm-1] --> A_2u I freq ( 9 - 10) = 1519.9 [cm-1] --> E_2g R freq ( 11 - 12) = 1536.4 [cm-1] --> E_1u I PHONON : 29.40s CPU 33.97s WALL INITIALIZATION: phq_setup : 0.03s CPU 0.03s WALL ( 1 calls) phq_init : 0.41s CPU 0.46s WALL ( 1 calls) phq_init : 0.41s CPU 0.46s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 1 calls) init_us_1 : 0.03s CPU 0.05s WALL ( 1 calls) newd : 0.00s CPU 0.00s WALL ( 1 calls) dvanqq : 0.12s CPU 0.13s WALL ( 1 calls) drho : 0.20s CPU 0.23s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.04s CPU 0.05s WALL ( 1 calls) phqscf : 28.40s CPU 32.84s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 28.40s CPU 32.84s WALL ( 1 calls) solve_linter : 28.30s CPU 32.73s WALL ( 8 calls) drhodv : 0.08s CPU 0.09s WALL ( 8 calls) dynmat0 : 0.04s CPU 0.05s WALL ( 1 calls) dynmat_us : 0.03s CPU 0.04s WALL ( 1 calls) d2ionq : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.03s CPU 0.04s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 28.40s CPU 32.84s WALL ( 1 calls) solve_linter : 28.30s CPU 32.73s WALL ( 8 calls) solve_linter : 28.30s CPU 32.73s WALL ( 8 calls) dvqpsi_us : 0.19s CPU 0.23s WALL ( 72 calls) ortho : 0.22s CPU 0.29s WALL ( 594 calls) cgsolve : 12.78s CPU 15.03s WALL ( 594 calls) incdrhoscf : 1.22s CPU 1.40s WALL ( 594 calls) addusddens : 0.60s CPU 0.68s WALL ( 75 calls) vpsifft : 1.03s CPU 1.18s WALL ( 522 calls) dv_of_drho : 8.21s CPU 9.46s WALL ( 99 calls) mix_pot : 0.05s CPU 0.09s WALL ( 67 calls) psymdvscf : 3.06s CPU 3.30s WALL ( 67 calls) newdq : 0.63s CPU 0.74s WALL ( 67 calls) adddvscf : 0.10s CPU 0.09s WALL ( 522 calls) drhodvus : 0.00s CPU 0.01s WALL ( 8 calls) dvqpsi_us : 0.19s CPU 0.23s WALL ( 72 calls) dvqpsi_us_on : 0.07s CPU 0.06s WALL ( 72 calls) cgsolve : 12.78s CPU 15.03s WALL ( 594 calls) ch_psi : 12.39s CPU 14.53s WALL ( 5433 calls) ch_psi : 12.39s CPU 14.53s WALL ( 5433 calls) h_psi : 9.64s CPU 11.43s WALL ( 5433 calls) last : 2.19s CPU 2.37s WALL ( 5433 calls) h_psi : 9.64s CPU 11.43s WALL ( 5433 calls) add_vuspsi : 0.65s CPU 0.67s WALL ( 5433 calls) incdrhoscf : 1.22s CPU 1.40s WALL ( 594 calls) addusdbec : 0.12s CPU 0.14s WALL ( 666 calls) drhodvus : 0.00s CPU 0.01s WALL ( 8 calls) General routines calbec : 1.82s CPU 2.22s WALL ( 12474 calls) fft : 1.65s CPU 2.58s WALL ( 10882 calls) ffts : 0.07s CPU 0.07s WALL ( 391 calls) fftw : 9.93s CPU 11.63s WALL ( 91230 calls) davcio : 0.05s CPU 0.09s WALL ( 2941 calls) write_rec : 0.12s CPU 0.14s WALL ( 75 calls) PHONON : 29.40s CPU 33.97s WALL This run was terminated on: 17:18: 1 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=