Program PHONON v.4.1.3 starts ... Today is 29Sep2010 at 16:54:14 Parallel version (MPI) Number of processors in use: 8 R & G space division: proc/pool = 8 Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 =108 npp = 14 ncplane = 729 Planes per process (smooth): nr3s= 72 npps= 9 ncplanes= 324 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 14 55 3833 9 22 960 8 196 2 14 55 3839 9 21 953 8 196 3 14 54 3830 9 21 953 7 189 4 14 55 3843 9 21 951 7 189 5 13 55 3831 9 21 957 7 189 6 13 55 3837 9 21 961 7 191 7 13 55 3837 9 21 967 9 195 8 13 55 3837 9 21 959 8 194 tot 108 439 30687 72 169 7661 61 1539 negative rho (up, down): 0.314E-03 0.000E+00 bravais-lattice index = 4 lattice parameter (a_0) = 4.6257 a.u. unit-cell volume = 350.1730 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 30.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-20 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 4.62569 celldm(2)= 0.00000 celldm(3)= 4.08528 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 4.0853 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 0.2448 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 C 12.0107 tau( 1) = ( 0.00000 0.57735 2.04264 ) 2 C 12.0107 tau( 2) = ( 0.50000 0.28868 2.04264 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 162.5978 ( 3833 G-vectors) FFT grid: ( 27, 27,108) G cutoff = 65.0391 ( 960 G-vectors) smooth grid: ( 18, 18, 72) number of k points= 19 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0962250 0.0000000), wk = 0.0833333 k( 3) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0833333 k( 5) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0833333 k( 6) = ( 0.0000000 0.4811252 0.0000000), wk = 0.0833333 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0416667 k( 8) = ( 0.0833333 0.1443376 0.0000000), wk = 0.0833333 k( 9) = ( 0.0833333 0.2405626 0.0000000), wk = 0.1666667 k( 10) = ( 0.0833333 0.3367877 0.0000000), wk = 0.1666667 k( 11) = ( 0.0833333 0.4330127 0.0000000), wk = 0.1666667 k( 12) = ( 0.0833333 0.5292377 0.0000000), wk = 0.1666667 k( 13) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0833333 k( 14) = ( 0.1666667 0.3849002 0.0000000), wk = 0.1666667 k( 15) = ( 0.1666667 0.4811252 0.0000000), wk = 0.1666667 k( 16) = ( 0.1666667 0.5773503 0.0000000), wk = 0.0833333 k( 17) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0833333 k( 18) = ( 0.2500000 0.5292377 0.0000000), wk = 0.1666667 k( 19) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0277778 PseudoPot. # 1 for C read from file C.pz-van_ak.UPF Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 721 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E_2g To be done Representation 2 1 modes -A_2u To be done Representation 3 2 modes -E_1u To be done Representation 4 1 modes -B_2g To be done PHONON : 1.93s CPU time, 2.11s wall time Alpha used in Ewald sum = 2.8000 Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 2.8 secs av.it.: 5.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.164E-02 iter # 2 total cpu time : 3.8 secs av.it.: 9.5 thresh= 0.405E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.225E+01 iter # 3 total cpu time : 4.7 secs av.it.: 8.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.377E-04 iter # 4 total cpu time : 5.6 secs av.it.: 6.2 thresh= 0.614E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.308E-07 iter # 5 total cpu time : 6.4 secs av.it.: 6.2 thresh= 0.175E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.149E-08 iter # 6 total cpu time : 7.2 secs av.it.: 6.4 thresh= 0.385E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.786E-12 iter # 7 total cpu time : 8.0 secs av.it.: 6.3 thresh= 0.886E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.114E-12 iter # 8 total cpu time : 8.9 secs av.it.: 6.5 thresh= 0.338E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.331E-15 iter # 9 total cpu time : 9.7 secs av.it.: 6.7 thresh= 0.182E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.139E-17 iter # 10 total cpu time : 10.6 secs av.it.: 7.3 thresh= 0.118E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.246E-20 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 11.1 secs av.it.: 5.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.730E-04 iter # 2 total cpu time : 11.6 secs av.it.: 7.5 thresh= 0.854E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.588E-04 iter # 3 total cpu time : 12.1 secs av.it.: 7.2 thresh= 0.767E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.210E-07 iter # 4 total cpu time : 12.6 secs av.it.: 6.7 thresh= 0.145E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.367E-09 iter # 5 total cpu time : 13.1 secs av.it.: 6.6 thresh= 0.192E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.107E-10 iter # 6 total cpu time : 13.5 secs av.it.: 6.9 thresh= 0.327E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.139E-13 iter # 7 total cpu time : 14.0 secs av.it.: 6.8 thresh= 0.118E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.605E-16 iter # 8 total cpu time : 14.5 secs av.it.: 6.8 thresh= 0.778E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-19 iter # 9 total cpu time : 14.9 secs av.it.: 7.2 thresh= 0.105E-10 alpha_mix = 0.700 |ddv_scf|^2 = 0.147E-20 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 4 5 Self-consistent Calculation iter # 1 total cpu time : 15.7 secs av.it.: 5.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.172E-06 iter # 2 total cpu time : 16.7 secs av.it.: 8.9 thresh= 0.415E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.134E-07 iter # 3 total cpu time : 17.6 secs av.it.: 7.5 thresh= 0.116E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.351E-10 iter # 4 total cpu time : 18.6 secs av.it.: 8.9 thresh= 0.592E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.937E-14 iter # 5 total cpu time : 19.5 secs av.it.: 8.8 thresh= 0.968E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.886E-16 iter # 6 total cpu time : 20.5 secs av.it.: 8.3 thresh= 0.941E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.267E-18 iter # 7 total cpu time : 21.5 secs av.it.: 9.6 thresh= 0.517E-10 alpha_mix = 0.700 |ddv_scf|^2 = 0.720E-22 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 21.9 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.716E-06 iter # 2 total cpu time : 22.4 secs av.it.: 6.8 thresh= 0.846E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.575E-07 iter # 3 total cpu time : 22.8 secs av.it.: 6.1 thresh= 0.240E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.518E-10 iter # 4 total cpu time : 23.3 secs av.it.: 7.5 thresh= 0.720E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.787E-14 iter # 5 total cpu time : 23.8 secs av.it.: 7.1 thresh= 0.887E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.480E-15 iter # 6 total cpu time : 24.3 secs av.it.: 6.5 thresh= 0.219E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.251E-18 iter # 7 total cpu time : 24.8 secs av.it.: 6.5 thresh= 0.501E-10 alpha_mix = 0.700 |ddv_scf|^2 = 0.311E-21 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 ) ************************************************************************** omega( 1) = -149.592762 [THz] = -4989.910586 [cm-1] omega( 2) = -149.592762 [THz] = -4989.910586 [cm-1] omega( 3) = -0.450825 [THz] = -15.038012 [cm-1] omega( 4) = -0.450825 [THz] = -15.038012 [cm-1] omega( 5) = 0.696861 [THz] = 23.244951 [cm-1] omega( 6) = 26.785558 [THz] = 893.475994 [cm-1] ************************************************************************** Mode symmetry, D_6h(6/mmm) point group: omega( 1 - 2) = -4989.9 [cm-1] --> E_2g R omega( 3 - 4) = -15.0 [cm-1] --> E_1u I omega( 5 - 5) = 23.2 [cm-1] --> A_2u I omega( 6 - 6) = 893.5 [cm-1] --> B_2g ************************************************************************** PWSCF : 23.14s CPU Called by init_run: Called by electrons: v_of_rho : 0.00s CPU newd : 0.01s CPU Called by c_bands: init_us_2 : 0.05s CPU ( 760 calls, 0.000 s avg) Called by *egterg: s_psi : 0.26s CPU ( 18064 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.15s CPU ( 8557 calls, 0.000 s avg) General routines calbec : 0.67s CPU ( 19774 calls, 0.000 s avg) cft3s : 13.07s CPU ( 73908 calls, 0.000 s avg) interpolate : 0.00s CPU davcio : 0.10s CPU ( 3874 calls, 0.000 s avg) Parallel routines fft_scatter : 2.87s CPU ( 73908 calls, 0.000 s avg) PHONON : 24.77s CPU time, 27.24s wall time INITIALIZATION: phq_setup : 0.00s CPU phq_init : 0.29s CPU phq_init : 0.29s CPU init_vloc : 0.01s CPU init_us_1 : 0.02s CPU newd : 0.01s CPU dvanqq : 0.06s CPU drho : 0.18s CPU DYNAMICAL MATRIX: dynmat0 : 0.02s CPU phqscf : 22.83s CPU dynmatrix : 0.00s CPU phqscf : 22.83s CPU solve_linter : 22.77s CPU ( 4 calls, 5.693 s avg) drhodv : 0.03s CPU ( 4 calls, 0.008 s avg) dynmat0 : 0.02s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU addusdynmat : 0.00s CPU phqscf : 22.83s CPU solve_linter : 22.77s CPU ( 4 calls, 5.693 s avg) solve_linter : 22.77s CPU ( 4 calls, 5.693 s avg) dvqpsi_us : 0.24s CPU ( 114 calls, 0.002 s avg) ortho : 0.14s CPU ( 950 calls, 0.000 s avg) cgsolve : 12.47s CPU ( 950 calls, 0.013 s avg) incdrhoscf : 1.55s CPU ( 950 calls, 0.002 s avg) addusddens : 0.45s CPU ( 37 calls, 0.012 s avg) vpsifft : 1.17s CPU ( 836 calls, 0.001 s avg) dv_of_drho : 0.24s CPU ( 50 calls, 0.005 s avg) mix_pot : 0.16s CPU ( 33 calls, 0.005 s avg) psymdvscf : 5.52s CPU ( 33 calls, 0.167 s avg) newdq : 0.52s CPU ( 33 calls, 0.016 s avg) adddvscf : 0.03s CPU ( 836 calls, 0.000 s avg) drhodvus : 0.00s CPU ( 4 calls, 0.000 s avg) dvqpsi_us : 0.24s CPU ( 114 calls, 0.002 s avg) dvqpsi_us_on : 0.04s CPU ( 114 calls, 0.000 s avg) cgsolve : 12.47s CPU ( 950 calls, 0.013 s avg) ch_psi : 12.03s CPU ( 8557 calls, 0.001 s avg) ch_psi : 12.03s CPU ( 8557 calls, 0.001 s avg) h_psiq : 11.34s CPU ( 8557 calls, 0.001 s avg) last : 0.64s CPU ( 8557 calls, 0.000 s avg) h_psiq : 11.34s CPU ( 8557 calls, 0.001 s avg) firstfft : 5.58s CPU ( 28778 calls, 0.000 s avg) secondfft : 4.84s CPU ( 28778 calls, 0.000 s avg) add_vuspsi : 0.15s CPU ( 8557 calls, 0.000 s avg) incdrhoscf : 1.55s CPU ( 950 calls, 0.002 s avg) addusdbec : 0.07s CPU ( 1064 calls, 0.000 s avg) drhodvus : 0.00s CPU ( 4 calls, 0.000 s avg) General routines calbec : 0.67s CPU ( 19774 calls, 0.000 s avg) cft3s : 13.07s CPU ( 73908 calls, 0.000 s avg) cinterpolate : 0.16s CPU ( 106 calls, 0.001 s avg) davcio : 0.10s CPU ( 3874 calls, 0.000 s avg) write_rec : 0.10s CPU ( 37 calls, 0.003 s avg) Application 2597188 resources: utime 0, stime 0