Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 17:15:51 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-DF ( 1 4 4 0 1 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-DF ( 1 4 4 0 1 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 : 0.97s CPU 1.05s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 1.3 secs av.it.: 5.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.012E-04 iter # 2 total cpu time : 1.7 secs av.it.: 7.0 thresh= 1.418E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.604E-04 iter # 3 total cpu time : 2.0 secs av.it.: 6.3 thresh= 1.614E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.128E-08 iter # 4 total cpu time : 2.3 secs av.it.: 7.0 thresh= 1.062E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.947E-10 iter # 5 total cpu time : 2.6 secs av.it.: 6.5 thresh= 1.717E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.346E-12 iter # 6 total cpu time : 2.9 secs av.it.: 6.8 thresh= 3.057E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.321E-13 iter # 7 total cpu time : 3.2 secs av.it.: 7.0 thresh= 3.635E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.931E-15 iter # 8 total cpu time : 3.6 secs av.it.: 6.7 thresh= 7.701E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.708E-17 iter # 9 total cpu time : 3.9 secs av.it.: 6.7 thresh= 4.133E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.989E-18 iter # 10 total cpu time : 4.2 secs av.it.: 6.5 thresh= 1.410E-10 alpha_mix = 0.700 |ddv_scf|^2 = 7.579E-20 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 = 2.007E-04 iter # 2 total cpu time : 4.8 secs av.it.: 7.2 thresh= 1.417E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.599E-04 iter # 3 total cpu time : 5.1 secs av.it.: 6.3 thresh= 1.612E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.305E-08 iter # 4 total cpu time : 5.5 secs av.it.: 7.2 thresh= 1.143E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.246E-10 iter # 5 total cpu time : 5.8 secs av.it.: 6.3 thresh= 1.802E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.068E-11 iter # 6 total cpu time : 6.1 secs av.it.: 7.0 thresh= 3.268E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.288E-13 iter # 7 total cpu time : 6.4 secs av.it.: 6.8 thresh= 3.589E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.514E-15 iter # 8 total cpu time : 6.7 secs av.it.: 6.7 thresh= 7.426E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.525E-17 iter # 9 total cpu time : 7.1 secs av.it.: 6.7 thresh= 3.905E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.820E-18 iter # 10 total cpu time : 7.4 secs av.it.: 6.8 thresh= 1.349E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.971E-20 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 7.9 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.745E-07 iter # 2 total cpu time : 8.6 secs av.it.: 9.0 thresh= 5.239E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.199E-09 iter # 3 total cpu time : 9.3 secs av.it.: 8.1 thresh= 7.873E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.727E-10 iter # 4 total cpu time : 9.9 secs av.it.: 7.4 thresh= 1.931E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.955E-13 iter # 5 total cpu time : 10.5 secs av.it.: 7.8 thresh= 8.919E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.844E-14 iter # 6 total cpu time : 11.1 secs av.it.: 7.8 thresh= 1.961E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.702E-16 iter # 7 total cpu time : 11.8 secs av.it.: 7.0 thresh= 1.305E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.501E-17 iter # 8 total cpu time : 12.4 secs av.it.: 7.2 thresh= 3.875E-10 alpha_mix = 0.700 |ddv_scf|^2 = 7.149E-20 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 12.9 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.683E-07 iter # 2 total cpu time : 13.6 secs av.it.: 9.0 thresh= 5.180E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.892E-09 iter # 3 total cpu time : 14.3 secs av.it.: 8.2 thresh= 6.994E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.076E-10 iter # 4 total cpu time : 14.9 secs av.it.: 7.4 thresh= 1.754E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.723E-13 iter # 5 total cpu time : 15.5 secs av.it.: 8.0 thresh= 7.565E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.603E-14 iter # 6 total cpu time : 16.2 secs av.it.: 7.8 thresh= 1.613E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-16 iter # 7 total cpu time : 16.8 secs av.it.: 7.0 thresh= 1.143E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.165E-17 iter # 8 total cpu time : 17.6 secs av.it.: 7.4 thresh= 3.414E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.077E-20 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 7 Self-consistent Calculation iter # 1 total cpu time : 17.9 secs av.it.: 4.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.273E-06 iter # 2 total cpu time : 18.2 secs av.it.: 7.3 thresh= 2.505E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.530E-07 iter # 3 total cpu time : 18.6 secs av.it.: 7.3 thresh= 5.942E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.596E-09 iter # 4 total cpu time : 18.9 secs av.it.: 6.8 thresh= 5.997E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.970E-11 iter # 5 total cpu time : 19.2 secs av.it.: 7.3 thresh= 4.438E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.466E-13 iter # 6 total cpu time : 19.6 secs av.it.: 6.3 thresh= 8.041E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.234E-15 iter # 7 total cpu time : 19.9 secs av.it.: 6.0 thresh= 5.686E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.594E-16 iter # 8 total cpu time : 20.2 secs av.it.: 6.5 thresh= 1.262E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.499E-19 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 8 Self-consistent Calculation iter # 1 total cpu time : 20.5 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.376E-06 iter # 2 total cpu time : 20.8 secs av.it.: 7.2 thresh= 2.525E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.571E-07 iter # 3 total cpu time : 21.2 secs av.it.: 7.3 thresh= 5.976E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.217E-09 iter # 4 total cpu time : 21.5 secs av.it.: 6.7 thresh= 5.672E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.591E-11 iter # 5 total cpu time : 21.8 secs av.it.: 6.8 thresh= 5.090E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.470E-13 iter # 6 total cpu time : 22.1 secs av.it.: 6.3 thresh= 9.731E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.544E-15 iter # 7 total cpu time : 22.5 secs av.it.: 6.3 thresh= 5.044E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.413E-16 iter # 8 total cpu time : 22.8 secs av.it.: 6.7 thresh= 1.189E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.050E-18 iter # 9 total cpu time : 23.1 secs av.it.: 7.0 thresh= 1.024E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.024E-19 End of self-consistent calculation Convergence has been achieved Representation # 7 modes # 9 10 Self-consistent Calculation iter # 1 total cpu time : 23.7 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.653E-07 iter # 2 total cpu time : 24.5 secs av.it.: 9.0 thresh= 5.151E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.019E-09 iter # 3 total cpu time : 25.2 secs av.it.: 8.2 thresh= 7.085E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.135E-10 iter # 4 total cpu time : 25.8 secs av.it.: 7.3 thresh= 1.771E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.646E-13 iter # 5 total cpu time : 26.5 secs av.it.: 7.8 thresh= 8.744E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.679E-14 iter # 6 total cpu time : 27.1 secs av.it.: 7.8 thresh= 1.918E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.683E-16 iter # 7 total cpu time : 27.7 secs av.it.: 7.0 thresh= 1.297E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.449E-17 iter # 8 total cpu time : 28.3 secs av.it.: 7.5 thresh= 3.807E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.145E-20 End of self-consistent calculation Convergence has been achieved Representation # 8 modes # 11 12 Self-consistent Calculation iter # 1 total cpu time : 28.9 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.779E-07 iter # 2 total cpu time : 29.9 secs av.it.: 9.0 thresh= 5.271E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.056E-09 iter # 3 total cpu time : 30.9 secs av.it.: 7.9 thresh= 7.782E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.622E-10 iter # 4 total cpu time : 31.6 secs av.it.: 7.1 thresh= 1.903E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.220E-13 iter # 5 total cpu time : 32.3 secs av.it.: 7.9 thresh= 7.225E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.624E-14 iter # 6 total cpu time : 32.9 secs av.it.: 7.7 thresh= 1.620E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.326E-16 iter # 7 total cpu time : 33.5 secs av.it.: 7.0 thresh= 1.152E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.184E-17 iter # 8 total cpu time : 34.1 secs av.it.: 7.2 thresh= 3.441E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.464E-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) = -4.326462 [THz] = -144.315232 [cm-1] freq ( 2) = -4.326462 [THz] = -144.315232 [cm-1] freq ( 3) = -3.953887 [THz] = -131.887463 [cm-1] freq ( 4) = -3.953887 [THz] = -131.887463 [cm-1] freq ( 5) = 1.829753 [THz] = 61.033990 [cm-1] freq ( 6) = 6.003269 [THz] = 200.247496 [cm-1] freq ( 7) = 25.898309 [THz] = 863.874586 [cm-1] freq ( 8) = 26.148252 [THz] = 872.211799 [cm-1] freq ( 9) = 46.294724 [THz] = 1544.225778 [cm-1] freq ( 10) = 46.294724 [THz] = 1544.225778 [cm-1] freq ( 11) = 46.756008 [THz] = 1559.612544 [cm-1] freq ( 12) = 46.756008 [THz] = 1559.612544 [cm-1] ************************************************************************** Mode symmetry, D_6h(6/mmm) point group: freq ( 1 - 2) = -144.3 [cm-1] --> E_1u I freq ( 3 - 4) = -131.9 [cm-1] --> E_2g R freq ( 5 - 5) = 61.0 [cm-1] --> A_2u I freq ( 6 - 6) = 200.2 [cm-1] --> B_1g freq ( 7 - 7) = 863.9 [cm-1] --> B_1g freq ( 8 - 8) = 872.2 [cm-1] --> A_2u I freq ( 9 - 10) = 1544.2 [cm-1] --> E_2g R freq ( 11 - 12) = 1559.6 [cm-1] --> E_1u I PHONON : 29.98s CPU 34.17s WALL INITIALIZATION: phq_setup : 0.03s CPU 0.03s WALL ( 1 calls) phq_init : 0.41s CPU 0.43s WALL ( 1 calls) phq_init : 0.41s CPU 0.43s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 1 calls) init_us_1 : 0.02s CPU 0.04s WALL ( 1 calls) newd : 0.00s CPU 0.00s WALL ( 1 calls) dvanqq : 0.12s CPU 0.12s WALL ( 1 calls) drho : 0.20s CPU 0.22s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.04s CPU 0.04s WALL ( 1 calls) phqscf : 29.00s CPU 33.11s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 29.00s CPU 33.11s WALL ( 1 calls) solve_linter : 28.91s CPU 33.00s WALL ( 8 calls) drhodv : 0.06s CPU 0.08s WALL ( 8 calls) dynmat0 : 0.04s CPU 0.04s WALL ( 1 calls) dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls) d2ionq : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 29.00s CPU 33.11s WALL ( 1 calls) solve_linter : 28.91s CPU 33.00s WALL ( 8 calls) solve_linter : 28.91s CPU 33.00s WALL ( 8 calls) dvqpsi_us : 0.19s CPU 0.22s WALL ( 72 calls) ortho : 0.32s CPU 0.29s WALL ( 606 calls) cgsolve : 13.04s CPU 15.36s WALL ( 606 calls) incdrhoscf : 1.28s CPU 1.46s WALL ( 606 calls) addusddens : 0.63s CPU 0.68s WALL ( 77 calls) vpsifft : 0.89s CPU 1.21s WALL ( 534 calls) dv_of_drho : 8.40s CPU 9.45s WALL ( 101 calls) mix_pot : 0.09s CPU 0.11s WALL ( 69 calls) psymdvscf : 3.12s CPU 3.16s WALL ( 69 calls) newdq : 0.66s CPU 0.76s WALL ( 69 calls) adddvscf : 0.10s CPU 0.09s WALL ( 534 calls) drhodvus : 0.00s CPU 0.01s WALL ( 8 calls) dvqpsi_us : 0.19s CPU 0.22s WALL ( 72 calls) dvqpsi_us_on : 0.05s CPU 0.06s WALL ( 72 calls) cgsolve : 13.04s CPU 15.36s WALL ( 606 calls) ch_psi : 12.59s CPU 14.88s WALL ( 5546 calls) ch_psi : 12.59s CPU 14.88s WALL ( 5546 calls) h_psi : 9.80s CPU 11.67s WALL ( 5546 calls) last : 2.08s CPU 2.48s WALL ( 5546 calls) h_psi : 9.80s CPU 11.67s WALL ( 5546 calls) add_vuspsi : 0.63s CPU 0.67s WALL ( 5546 calls) incdrhoscf : 1.28s CPU 1.46s WALL ( 606 calls) addusdbec : 0.11s CPU 0.15s WALL ( 678 calls) drhodvus : 0.00s CPU 0.01s WALL ( 8 calls) General routines calbec : 1.84s CPU 2.32s WALL ( 12724 calls) fft : 1.71s CPU 2.66s WALL ( 11100 calls) ffts : 0.05s CPU 0.07s WALL ( 395 calls) fftw : 10.00s CPU 11.93s WALL ( 93358 calls) davcio : 0.12s CPU 0.09s WALL ( 3015 calls) write_rec : 0.11s CPU 0.14s WALL ( 77 calls) PHONON : 29.98s CPU 34.17s WALL This run was terminated on: 17:16:25 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=