Program PHONON v.4.1.3 starts ... Today is 29Sep2010 at 16:53:47 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 22 958 7 189 2 14 55 3839 9 21 953 7 189 3 14 54 3830 9 21 953 7 189 4 14 55 3843 9 21 955 9 187 5 13 55 3831 9 21 953 8 190 6 13 55 3837 9 21 965 8 192 7 13 55 3837 9 21 965 8 192 8 13 55 3837 9 21 959 7 187 tot 108 439 30687 72 169 7661 61 1515 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 ( 958 G-vectors) smooth grid: ( 18, 18, 72) number of k points= 16 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0165289 k( 2) = ( 0.0000000 0.1049728 0.0000000), wk = 0.0991736 k( 3) = ( 0.0000000 0.2099456 0.0000000), wk = 0.0991736 k( 4) = ( 0.0000000 0.3149183 0.0000000), wk = 0.0991736 k( 5) = ( 0.0000000 0.4198911 0.0000000), wk = 0.0991736 k( 6) = ( 0.0000000 0.5248639 0.0000000), wk = 0.0991736 k( 7) = ( 0.0909091 0.1574592 0.0000000), wk = 0.0991736 k( 8) = ( 0.0909091 0.2624319 0.0000000), wk = 0.1983471 k( 9) = ( 0.0909091 0.3674047 0.0000000), wk = 0.1983471 k( 10) = ( 0.0909091 0.4723775 0.0000000), wk = 0.1983471 k( 11) = ( 0.0909091 0.5773503 0.0000000), wk = 0.0991736 k( 12) = ( 0.1818182 0.3149183 0.0000000), wk = 0.0991736 k( 13) = ( 0.1818182 0.4198911 0.0000000), wk = 0.1983471 k( 14) = ( 0.1818182 0.5248639 0.0000000), wk = 0.1983471 k( 15) = ( 0.2727273 0.4723775 0.0000000), wk = 0.0991736 k( 16) = ( 0.2727273 0.5773503 0.0000000), wk = 0.0991736 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 : 1.82s CPU time, 2.03s wall time Alpha used in Ewald sum = 2.8000 Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 2.5 secs av.it.: 5.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-06 iter # 2 total cpu time : 3.4 secs av.it.: 9.0 thresh= 0.392E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.645E-08 iter # 3 total cpu time : 4.2 secs av.it.: 7.8 thresh= 0.803E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.220E-09 iter # 4 total cpu time : 5.0 secs av.it.: 7.1 thresh= 0.148E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-14 iter # 5 total cpu time : 5.8 secs av.it.: 8.7 thresh= 0.331E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.761E-16 iter # 6 total cpu time : 6.7 secs av.it.: 8.6 thresh= 0.872E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.379E-19 iter # 7 total cpu time : 7.6 secs av.it.: 9.0 thresh= 0.195E-10 alpha_mix = 0.700 |ddv_scf|^2 = 0.139E-21 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 8.0 secs av.it.: 5.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.728E-04 iter # 2 total cpu time : 8.4 secs av.it.: 7.4 thresh= 0.853E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.586E-04 iter # 3 total cpu time : 9.1 secs av.it.: 7.3 thresh= 0.765E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.209E-07 iter # 4 total cpu time : 9.5 secs av.it.: 6.8 thresh= 0.145E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.349E-09 iter # 5 total cpu time : 9.9 secs av.it.: 6.6 thresh= 0.187E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.106E-10 iter # 6 total cpu time : 10.3 secs av.it.: 6.8 thresh= 0.326E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.124E-13 iter # 7 total cpu time : 10.7 secs av.it.: 6.8 thresh= 0.111E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.517E-16 iter # 8 total cpu time : 11.2 secs av.it.: 6.9 thresh= 0.719E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-19 iter # 9 total cpu time : 11.6 secs av.it.: 7.0 thresh= 0.112E-10 alpha_mix = 0.700 |ddv_scf|^2 = 0.117E-20 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 4 5 Self-consistent Calculation iter # 1 total cpu time : 12.3 secs av.it.: 5.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.162E-06 iter # 2 total cpu time : 13.2 secs av.it.: 8.8 thresh= 0.402E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.125E-07 iter # 3 total cpu time : 14.0 secs av.it.: 7.6 thresh= 0.112E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.360E-10 iter # 4 total cpu time : 14.9 secs av.it.: 8.8 thresh= 0.600E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.657E-14 iter # 5 total cpu time : 15.8 secs av.it.: 8.9 thresh= 0.811E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.901E-16 iter # 6 total cpu time : 16.6 secs av.it.: 8.7 thresh= 0.949E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.266E-18 iter # 7 total cpu time : 17.5 secs av.it.: 9.5 thresh= 0.516E-10 alpha_mix = 0.700 |ddv_scf|^2 = 0.664E-22 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 17.9 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.732E-06 iter # 2 total cpu time : 18.3 secs av.it.: 6.7 thresh= 0.856E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.587E-07 iter # 3 total cpu time : 18.7 secs av.it.: 6.1 thresh= 0.242E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.523E-10 iter # 4 total cpu time : 19.2 secs av.it.: 7.5 thresh= 0.723E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.581E-14 iter # 5 total cpu time : 19.6 secs av.it.: 7.1 thresh= 0.762E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.406E-15 iter # 6 total cpu time : 20.1 secs av.it.: 6.6 thresh= 0.202E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.206E-18 iter # 7 total cpu time : 20.5 secs av.it.: 6.6 thresh= 0.454E-10 alpha_mix = 0.700 |ddv_scf|^2 = 0.269E-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) = -0.448717 [THz] = -14.967681 [cm-1] omega( 2) = -0.448717 [THz] = -14.967681 [cm-1] omega( 3) = 0.681202 [THz] = 22.722597 [cm-1] omega( 4) = 26.808589 [THz] = 894.244203 [cm-1] omega( 5) = 48.151182 [THz] = 1606.161235 [cm-1] omega( 6) = 48.151182 [THz] = 1606.161235 [cm-1] ************************************************************************** Mode symmetry, D_6h(6/mmm) point group: omega( 1 - 2) = -15.0 [cm-1] --> E_1u I omega( 3 - 3) = 22.7 [cm-1] --> A_2u I omega( 4 - 4) = 894.2 [cm-1] --> B_2g omega( 5 - 6) = 1606.2 [cm-1] --> E_2g R ************************************************************************** PWSCF : 18.95s 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 : 0.04s CPU ( 592 calls, 0.000 s avg) Called by *egterg: s_psi : 0.22s CPU ( 13704 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.16s CPU ( 6500 calls, 0.000 s avg) General routines calbec : 0.57s CPU ( 15048 calls, 0.000 s avg) cft3s : 9.96s CPU ( 56828 calls, 0.000 s avg) interpolate : 0.00s CPU davcio : 0.08s CPU ( 2938 calls, 0.000 s avg) Parallel routines fft_scatter : 2.51s CPU ( 56828 calls, 0.000 s avg) PHONON : 20.48s CPU time, 22.18s wall time INITIALIZATION: phq_setup : 0.00s CPU phq_init : 0.28s CPU phq_init : 0.28s CPU init_vloc : 0.01s CPU init_us_1 : 0.02s CPU newd : 0.01s CPU dvanqq : 0.07s CPU drho : 0.17s CPU DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 18.65s CPU dynmatrix : 0.00s CPU phqscf : 18.65s CPU solve_linter : 18.61s CPU ( 4 calls, 4.652 s avg) drhodv : 0.03s CPU ( 4 calls, 0.008 s avg) dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU addusdynmat : 0.00s CPU phqscf : 18.65s CPU solve_linter : 18.61s CPU ( 4 calls, 4.652 s avg) solve_linter : 18.61s CPU ( 4 calls, 4.652 s avg) dvqpsi_us : 0.16s CPU ( 96 calls, 0.002 s avg) ortho : 0.11s CPU ( 704 calls, 0.000 s avg) cgsolve : 9.70s CPU ( 704 calls, 0.014 s avg) incdrhoscf : 1.10s CPU ( 704 calls, 0.002 s avg) addusddens : 0.40s CPU ( 34 calls, 0.012 s avg) vpsifft : 0.90s CPU ( 608 calls, 0.001 s avg) dv_of_drho : 0.21s CPU ( 44 calls, 0.005 s avg) mix_pot : 0.13s CPU ( 30 calls, 0.004 s avg) psymdvscf : 4.98s CPU ( 30 calls, 0.166 s avg) newdq : 0.45s CPU ( 30 calls, 0.015 s avg) adddvscf : 0.02s CPU ( 608 calls, 0.000 s avg) drhodvus : 0.00s CPU ( 4 calls, 0.001 s avg) dvqpsi_us : 0.16s CPU ( 96 calls, 0.002 s avg) dvqpsi_us_on : 0.01s CPU ( 96 calls, 0.000 s avg) cgsolve : 9.70s CPU ( 704 calls, 0.014 s avg) ch_psi : 9.37s CPU ( 6500 calls, 0.001 s avg) ch_psi : 9.37s CPU ( 6500 calls, 0.001 s avg) h_psiq : 8.82s CPU ( 6500 calls, 0.001 s avg) last : 0.52s CPU ( 6500 calls, 0.000 s avg) h_psiq : 8.82s CPU ( 6500 calls, 0.001 s avg) firstfft : 4.23s CPU ( 22284 calls, 0.000 s avg) secondfft : 3.79s CPU ( 22284 calls, 0.000 s avg) add_vuspsi : 0.16s CPU ( 6500 calls, 0.000 s avg) incdrhoscf : 1.10s CPU ( 704 calls, 0.002 s avg) addusdbec : 0.03s CPU ( 800 calls, 0.000 s avg) drhodvus : 0.00s CPU ( 4 calls, 0.001 s avg) General routines calbec : 0.57s CPU ( 15048 calls, 0.000 s avg) cft3s : 9.96s CPU ( 56828 calls, 0.000 s avg) cinterpolate : 0.16s CPU ( 94 calls, 0.002 s avg) davcio : 0.08s CPU ( 2938 calls, 0.000 s avg) write_rec : 0.08s CPU ( 34 calls, 0.002 s avg) Application 2597156 resources: utime 0, stime 0