Program PHONON v.4.2.1 starts on 26Mar2013 at 15:13:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "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/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 72 processors K-points division: npool = 9 R & G space division: proc/pool = 8 Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 108 npp = 14 ncplane = 11664 Planes per process (smooth): nr3s= 75 npps= 10 ncplanes= 5625 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 14 1039 71323 10 521 25219 140 3546 2 14 1039 71323 10 521 25215 140 3546 3 14 1040 71324 10 521 25213 139 3543 4 14 1040 71324 9 521 25217 139 3543 5 13 1040 71324 9 520 25204 139 3543 6 13 1040 71324 9 520 25206 140 3544 7 13 1040 71324 9 520 25214 140 3544 8 13 1039 71321 9 521 25221 140 3544 tot 108 8317 570587 75 4165 201709 1117 28353 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 1 lattice parameter (a_0) = 18.0682 a.u. unit-cell volume = 5898.5796 (a.u.)^3 number of atoms/cell = 54 number of atomic types = 2 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 320.0000 Ry convergence threshold = 1.0E-12 beta = 0.1000 number of iterations used = 4 Exchange-correlation = SLA PW PBE PBE (1434) EXX-fraction = 0.00 celldm(1)= 18.06824 celldm(2)= 1.00000 celldm(3)= 1.00000 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) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 H 1.0000 tau( 1) = ( 0.16667 0.16667 0.03279 ) 2 W 183.8000 tau( 2) = ( 0.00025 0.00025 0.00184 ) 3 W 183.8000 tau( 3) = ( 0.33308 0.00025 0.00184 ) 4 W 183.8000 tau( 4) = ( 0.49776 0.16667 0.16736 ) 5 W 183.8000 tau( 5) = ( 0.66667 0.00005 0.00033 ) 6 W 183.8000 tau( 6) = ( 0.83557 0.16667 0.16736 ) 7 W 183.8000 tau( 7) = ( 0.00025 0.33308 0.00184 ) 8 W 183.8000 tau( 8) = ( 0.16667 0.49776 0.16736 ) 9 W 183.8000 tau( 9) = ( 0.33308 0.33308 0.00184 ) 10 W 183.8000 tau(10) = ( 0.49949 0.49949 0.16734 ) 11 W 183.8000 tau(11) = ( 0.66667 0.33329 0.00033 ) 12 W 183.8000 tau(12) = ( 0.83384 0.49949 0.16734 ) 13 W 183.8000 tau(13) = ( 0.00005 0.66667 0.00033 ) 14 W 183.8000 tau(14) = ( 0.16667 0.83557 0.16736 ) 15 W 183.8000 tau(15) = ( 0.33329 0.66667 0.00033 ) 16 W 183.8000 tau(16) = ( 0.49949 0.83384 0.16734 ) 17 W 183.8000 tau(17) = ( 0.66667 0.66667 0.00073 ) 18 W 183.8000 tau(18) = ( 0.83384 0.83384 0.16734 ) 19 W 183.8000 tau(19) = ( 0.00158 0.00158 0.33215 ) 20 W 183.8000 tau(20) = ( 0.16667 0.16667 0.49807 ) 21 W 183.8000 tau(21) = ( 0.33176 0.00158 0.33215 ) 22 W 183.8000 tau(22) = ( 0.49942 0.16667 0.49979 ) 23 W 183.8000 tau(23) = ( 0.66667 0.00006 0.33354 ) 24 W 183.8000 tau(24) = ( 0.83391 0.16667 0.49979 ) 25 W 183.8000 tau(25) = ( 0.00158 0.33176 0.33215 ) 26 W 183.8000 tau(26) = ( 0.16667 0.49942 0.49979 ) 27 W 183.8000 tau(27) = ( 0.33176 0.33176 0.33215 ) 28 W 183.8000 tau(28) = ( 0.49960 0.49960 0.50004 ) 29 W 183.8000 tau(29) = ( 0.66667 0.33327 0.33354 ) 30 W 183.8000 tau(30) = ( 0.83374 0.49960 0.50004 ) 31 W 183.8000 tau(31) = ( 0.00006 0.66667 0.33354 ) 32 W 183.8000 tau(32) = ( 0.16667 0.83391 0.49979 ) 33 W 183.8000 tau(33) = ( 0.33327 0.66667 0.33354 ) 34 W 183.8000 tau(34) = ( 0.49960 0.83374 0.50004 ) 35 W 183.8000 tau(35) = ( 0.66667 0.66667 0.33319 ) 36 W 183.8000 tau(36) = ( 0.83374 0.83374 0.50004 ) 37 W 183.8000 tau(37) = ( 0.00001 0.00001 0.66675 ) 38 W 183.8000 tau(38) = ( 0.16667 0.16667 0.83455 ) 39 W 183.8000 tau(39) = ( 0.33332 0.00001 0.66675 ) 40 W 183.8000 tau(40) = ( 0.49980 0.16667 0.83398 ) 41 W 183.8000 tau(41) = ( 0.66667 0.00028 0.66697 ) 42 W 183.8000 tau(42) = ( 0.83353 0.16667 0.83398 ) 43 W 183.8000 tau(43) = ( 0.00001 0.33332 0.66675 ) 44 W 183.8000 tau(44) = ( 0.16667 0.49980 0.83398 ) 45 W 183.8000 tau(45) = ( 0.33332 0.33332 0.66675 ) 46 W 183.8000 tau(46) = ( 0.49959 0.49959 0.83422 ) 47 W 183.8000 tau(47) = ( 0.66667 0.33305 0.66697 ) 48 W 183.8000 tau(48) = ( 0.83375 0.49959 0.83422 ) 49 W 183.8000 tau(49) = ( 0.00028 0.66667 0.66697 ) 50 W 183.8000 tau(50) = ( 0.16667 0.83353 0.83398 ) 51 W 183.8000 tau(51) = ( 0.33305 0.66667 0.66697 ) 52 W 183.8000 tau(52) = ( 0.49959 0.83375 0.83422 ) 53 W 183.8000 tau(53) = ( 0.66667 0.66667 0.66676 ) 54 W 183.8000 tau(54) = ( 0.83375 0.83375 0.83422 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 2646.1952 ( 71323 G-vectors) FFT grid: (108,108,108) G cutoff = 1323.0976 ( 25219 G-vectors) smooth grid: ( 75, 75, 75) number of k points= 18 gaussian broad. (Ry)= 0.0100 ngauss = -1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0740741 k( 2) = ( 0.0833333 0.0833333 0.2500000), wk = 0.0740741 k( 3) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0740741 k( 4) = ( 0.0833333 0.2500000 0.2500000), wk = 0.1481481 k( 5) = ( 0.0833333 0.2500000 0.4166667), wk = 0.1481481 k( 6) = ( 0.0833333 0.4166667 0.4166667), wk = 0.1481481 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0740741 k( 8) = ( 0.2500000 0.2500000 0.4166667), wk = 0.0740741 k( 9) = ( 0.2500000 0.4166667 0.4166667), wk = 0.1481481 k( 10) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0740741 k( 11) = ( 0.2500000 -0.0833333 0.0833333), wk = 0.1481481 k( 12) = ( 0.4166667 -0.0833333 0.0833333), wk = 0.1481481 k( 13) = ( 0.2500000 -0.2500000 0.0833333), wk = 0.0740741 k( 14) = ( 0.4166667 -0.2500000 0.0833333), wk = 0.1481481 k( 15) = ( -0.0833333 0.4166667 0.2500000), wk = 0.1481481 k( 16) = ( 0.4166667 -0.4166667 0.0833333), wk = 0.0740741 k( 17) = ( 0.4166667 -0.2500000 0.2500000), wk = 0.1481481 k( 18) = ( 0.4166667 -0.4166667 0.2500000), wk = 0.0740741 PseudoPot. # 1 for H read from file H.pbe-van_ak.UPF Pseudo is Ultrasoft, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 615 points, 1 beta functions with: l(1) = 0 Q(r) pseudized with 8 coefficients, rinner = 0.800 PseudoPot. # 2 for W read from file W.pbe-nsp-van.UPF Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 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 6 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 Atomic displacements: There are 119 irreducible representations Representation 1 1 modes -A_2 G_2 D_1' Not done in this run Representation 2 1 modes -B_2 G_4 D_2' Not done in this run Representation 3 1 modes -A_1 G_1 D_1 Not done in this run Representation 4 1 modes -B_1 G_3 D_2 Not done in this run Representation 5 1 modes -A_1 G_1 D_1 Not done in this run Representation 6 1 modes -A_1 G_1 D_1 Not done in this run Representation 7 2 modes -E G_5 D_5 Not done in this run Representation 8 2 modes -E G_5 D_5 Not done in this run Representation 9 2 modes -E G_5 D_5 Not done in this run Representation 10 1 modes -A_2 G_2 D_1' Not done in this run Representation 11 1 modes -B_2 G_4 D_2' Not done in this run Representation 12 1 modes -B_1 G_3 D_2 Not done in this run Representation 13 1 modes -A_2 G_2 D_1' Not done in this run Representation 14 1 modes -A_1 G_1 D_1 Not done in this run Representation 15 2 modes -E G_5 D_5 Not done in this run Representation 16 2 modes -E G_5 D_5 Not done in this run Representation 17 2 modes -E G_5 D_5 Not done in this run Representation 18 1 modes -A_2 G_2 D_1' Not done in this run Representation 19 1 modes -B_2 G_4 D_2' Not done in this run Representation 20 1 modes -A_2 G_2 D_1' Not done in this run Representation 21 1 modes -B_2 G_4 D_2' Not done in this run Representation 22 2 modes -E G_5 D_5 Not done in this run Representation 23 1 modes -A_1 G_1 D_1 Not done in this run Representation 24 2 modes -E G_5 D_5 Not done in this run Representation 25 1 modes -A_2 G_2 D_1' Not done in this run Representation 26 1 modes -B_1 G_3 D_2 Not done in this run Representation 27 2 modes -E G_5 D_5 Not done in this run Representation 28 1 modes -A_1 G_1 D_1 Not done in this run Representation 29 1 modes -B_1 G_3 D_2 Not done in this run Representation 30 2 modes -E G_5 D_5 Not done in this run Representation 31 2 modes -E G_5 D_5 Not done in this run Representation 32 1 modes -A_1 G_1 D_1 Not done in this run Representation 33 1 modes -A_2 G_2 D_1' Not done in this run Representation 34 1 modes -A_1 G_1 D_1 Not done in this run Representation 35 1 modes -B_1 G_3 D_2 Not done in this run Representation 36 1 modes -B_2 G_4 D_2' Not done in this run Representation 37 2 modes -E G_5 D_5 Not done in this run Representation 38 4 modes -E G_5 D_5 Not done in this run Representation 39 1 modes -E G_5 D_5 Not done in this run Representation 40 1 modes -A_2 G_2 D_1' Not done in this run Representation 41 1 modes -A_1 G_1 D_1 Not done in this run Representation 42 1 modes -A_1 G_1 D_1 Not done in this run Representation 43 1 modes -B_2 G_4 D_2' Not done in this run Representation 44 1 modes -B_1 G_3 D_2 Not done in this run Representation 45 2 modes -A_1 G_1 D_1 Not done in this run Representation 46 1 modes -E G_5 D_5 Not done in this run Representation 47 2 modes -A_1 G_1 D_1 Not done in this run Representation 48 1 modes -E G_5 D_5 Not done in this run Representation 49 1 modes -A_1 G_1 D_1 Not done in this run Representation 50 1 modes -A_2 G_2 D_1' To be done Representation 51 1 modes -A_1 G_1 D_1 Not done in this run Representation 52 2 modes -B_2 G_4 D_2' Not done in this run Representation 53 2 modes -E G_5 D_5 Not done in this run Representation 54 2 modes -E G_5 D_5 Not done in this run Representation 55 1 modes -E G_5 D_5 Not done in this run Representation 56 1 modes -B_1 G_3 D_2 Not done in this run Representation 57 1 modes -A_1 G_1 D_1 Not done in this run Representation 58 1 modes -A_2 G_2 D_1' Not done in this run Representation 59 2 modes -B_2 G_4 D_2' To be done Representation 60 2 modes -E G_5 D_5 Not done in this run Representation 61 1 modes -E G_5 D_5 Not done in this run Representation 62 1 modes -B_2 G_4 D_2' Not done in this run Representation 63 2 modes -B_2 G_4 D_2' Not done in this run Representation 64 1 modes -E G_5 D_5 Not done in this run Representation 65 2 modes -B_1 G_3 D_2 Not done in this run Representation 66 1 modes -E G_5 D_5 Not done in this run Representation 67 1 modes -B_1 G_3 D_2 Not done in this run Representation 68 2 modes -B_2 G_4 D_2' Not done in this run Representation 69 1 modes -E G_5 D_5 Not done in this run Representation 70 1 modes -B_2 G_4 D_2' Not done in this run Representation 71 1 modes -A_1 G_1 D_1 Not done in this run Representation 72 2 modes -B_1 G_3 D_2 Not done in this run Representation 73 2 modes -E G_5 D_5 Not done in this run Representation 74 2 modes -E G_5 D_5 Not done in this run Representation 75 1 modes -E G_5 D_5 Not done in this run Representation 76 1 modes -A_1 G_1 D_1 Not done in this run Representation 77 1 modes -B_2 G_4 D_2' Not done in this run Representation 78 2 modes -B_1 G_3 D_2 Not done in this run Representation 79 1 modes -E G_5 D_5 Not done in this run Representation 80 1 modes -A_1 G_1 D_1 Not done in this run Representation 81 2 modes -A_1 G_1 D_1 Not done in this run Representation 82 1 modes -E G_5 D_5 Not done in this run Representation 83 1 modes -A_1 G_1 D_1 Not done in this run Representation 84 1 modes -A_1 G_1 D_1 Not done in this run Representation 85 1 modes -B_1 G_3 D_2 Not done in this run Representation 86 1 modes -B_2 G_4 D_2' Not done in this run Representation 87 1 modes -B_1 G_3 D_2 Not done in this run Representation 88 2 modes -A_1 G_1 D_1 Not done in this run Representation 89 1 modes -E G_5 D_5 Not done in this run Representation 90 2 modes -B_1 G_3 D_2 Not done in this run Representation 91 1 modes -E G_5 D_5 Not done in this run Representation 92 1 modes -A_1 G_1 D_1 Not done in this run Representation 93 1 modes -A_2 G_2 D_1' Not done in this run Representation 94 1 modes -B_2 G_4 D_2' Not done in this run Representation 95 1 modes -A_1 G_1 D_1 Not done in this run Representation 96 1 modes -B_1 G_3 D_2 Not done in this run Representation 97 1 modes -A_1 G_1 D_1 Not done in this run Representation 98 1 modes -B_2 G_4 D_2' Not done in this run Representation 99 1 modes -B_1 G_3 D_2 Not done in this run Representation 100 2 modes -A_1 G_1 D_1 Not done in this run Representation 101 2 modes -E G_5 D_5 Not done in this run Representation 102 1 modes -E G_5 D_5 Not done in this run Representation 103 1 modes -B_1 G_3 D_2 Not done in this run Representation 104 2 modes -A_2 G_2 D_1' Not done in this run Representation 105 2 modes -E G_5 D_5 Not done in this run Representation 106 2 modes -E G_5 D_5 Not done in this run Representation 107 1 modes -E G_5 D_5 Not done in this run Representation 108 2 modes -A_1 G_1 D_1 Not done in this run Representation 109 1 modes -E G_5 D_5 Not done in this run Representation 110 2 modes -A_1 G_1 D_1 Not done in this run Representation 111 2 modes -E G_5 D_5 Not done in this run Representation 112 2 modes -E G_5 D_5 Not done in this run Representation 113 1 modes -E G_5 D_5 Not done in this run Representation 114 2 modes -B_2 G_4 D_2' Not done in this run Representation 115 1 modes -E G_5 D_5 Not done in this run Representation 116 1 modes -A_1 G_1 D_1 Not done in this run Representation 117 2 modes -B_1 G_3 D_2 Not done in this run Representation 118 1 modes -E G_5 D_5 Not done in this run Representation 119 1 modes -B_2 G_4 D_2' Not done in this run Compute atoms: 1, Alpha used in Ewald sum = 2.4000 PHONON : 8h31m CPU time, 8h32m WALL time Representation # 50 mode # 67 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -0.6532E-03 0.0000E+00 iter # 1 total cpu time : 31079.8 secs av.it.: 3.0 thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.141E-07 Pert. # 1: Fermi energy shift (Ry) = -0.1245E-02 0.0000E+00 iter # 2 total cpu time : 31610.1 secs av.it.: 19.8 thresh= 0.119E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.346E-08 Pert. # 1: Fermi energy shift (Ry) = -0.9298E-03 0.0000E+00 iter # 3 total cpu time : 32119.1 secs av.it.: 18.8 thresh= 0.588E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.354E-09 Pert. # 1: Fermi energy shift (Ry) = -0.8663E-03 0.0000E+00 iter # 4 total cpu time : 32660.1 secs av.it.: 20.2 thresh= 0.188E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.811E-10 Pert. # 1: Fermi energy shift (Ry) = -0.6247E-03 0.0000E+00 iter # 5 total cpu time : 33216.3 secs av.it.: 21.3 thresh= 0.900E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.342E-10 Pert. # 1: Fermi energy shift (Ry) = -0.4667E-03 0.0000E+00 iter # 6 total cpu time : 33777.8 secs av.it.: 21.6 thresh= 0.585E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.114E-10 Pert. # 1: Fermi energy shift (Ry) = -0.3245E-03 0.0000E+00 iter # 7 total cpu time : 34351.7 secs av.it.: 21.8 thresh= 0.338E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.356E-11 Pert. # 1: Fermi energy shift (Ry) = -0.2875E-03 0.0000E+00 iter # 8 total cpu time : 34902.4 secs av.it.: 20.9 thresh= 0.189E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.202E-11 Pert. # 1: Fermi energy shift (Ry) = -0.2598E-03 0.0000E+00 iter # 9 total cpu time : 35491.7 secs av.it.: 22.7 thresh= 0.142E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.568E-12 End of self-consistent calculation Convergence has been achieved Representation # 59 modes # 79 80 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 36172.1 secs av.it.: 3.1 thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.386E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 37280.5 secs av.it.: 21.8 thresh= 0.621E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.108E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 38352.0 secs av.it.: 20.6 thresh= 0.328E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.740E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 39472.9 secs av.it.: 21.8 thresh= 0.860E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.199E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 40665.8 secs av.it.: 23.6 thresh= 0.446E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.639E-11 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 6 total cpu time : 41897.5 secs av.it.: 24.9 thresh= 0.253E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.113E-11 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 7 total cpu time : 43030.4 secs av.it.: 22.2 thresh= 0.106E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.598E-12 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) = -15.624966 [THz] = -521.196231 [cm-1] omega( 2) = -15.624966 [THz] = -521.196231 [cm-1] omega( 3) = -3.474178 [THz] = -115.886878 [cm-1] omega( 4) = -0.000001 [THz] = -0.000034 [cm-1] omega( 5) = -0.000001 [THz] = -0.000027 [cm-1] omega( 6) = -0.000001 [THz] = -0.000025 [cm-1] omega( 7) = -0.000001 [THz] = -0.000023 [cm-1] omega( 8) = -0.000001 [THz] = -0.000021 [cm-1] omega( 9) = -0.000001 [THz] = -0.000020 [cm-1] omega(10) = -0.000001 [THz] = -0.000020 [cm-1] omega(11) = 0.000000 [THz] = -0.000017 [cm-1] omega(12) = 0.000000 [THz] = -0.000016 [cm-1] omega(13) = 0.000000 [THz] = -0.000013 [cm-1] omega(14) = 0.000000 [THz] = -0.000012 [cm-1] omega(15) = 0.000000 [THz] = -0.000008 [cm-1] omega(16) = 0.000000 [THz] = -0.000007 [cm-1] omega(17) = 0.000000 [THz] = -0.000002 [cm-1] omega(18) = 0.000000 [THz] = -0.000001 [cm-1] omega(19) = 0.000000 [THz] = -0.000001 [cm-1] omega(20) = 0.000000 [THz] = -0.000001 [cm-1] omega(21) = 0.000000 [THz] = -0.000001 [cm-1] omega(22) = 0.000000 [THz] = -0.000001 [cm-1] omega(23) = 0.000000 [THz] = -0.000001 [cm-1] omega(24) = 0.000000 [THz] = -0.000001 [cm-1] omega(25) = 0.000000 [THz] = -0.000001 [cm-1] omega(26) = 0.000000 [THz] = -0.000001 [cm-1] omega(27) = 0.000000 [THz] = -0.000001 [cm-1] omega(28) = 0.000000 [THz] = 0.000000 [cm-1] omega(29) = 0.000000 [THz] = 0.000000 [cm-1] omega(30) = 0.000000 [THz] = 0.000000 [cm-1] omega(31) = 0.000000 [THz] = 0.000000 [cm-1] omega(32) = 0.000000 [THz] = 0.000000 [cm-1] omega(33) = 0.000000 [THz] = 0.000000 [cm-1] omega(34) = 0.000000 [THz] = 0.000000 [cm-1] omega(35) = 0.000000 [THz] = 0.000000 [cm-1] omega(36) = 0.000000 [THz] = 0.000000 [cm-1] omega(37) = 0.000000 [THz] = 0.000000 [cm-1] omega(38) = 0.000000 [THz] = 0.000000 [cm-1] omega(39) = 0.000000 [THz] = 0.000000 [cm-1] omega(40) = 0.000000 [THz] = 0.000000 [cm-1] omega(41) = 0.000000 [THz] = 0.000000 [cm-1] omega(42) = 0.000000 [THz] = 0.000000 [cm-1] omega(43) = 0.000000 [THz] = 0.000000 [cm-1] omega(44) = 0.000000 [THz] = 0.000000 [cm-1] omega(45) = 0.000000 [THz] = 0.000000 [cm-1] omega(46) = 0.000000 [THz] = 0.000000 [cm-1] omega(47) = 0.000000 [THz] = 0.000000 [cm-1] omega(48) = 0.000000 [THz] = 0.000000 [cm-1] omega(49) = 0.000000 [THz] = 0.000000 [cm-1] omega(50) = 0.000000 [THz] = 0.000000 [cm-1] omega(51) = 0.000000 [THz] = 0.000000 [cm-1] omega(52) = 0.000000 [THz] = 0.000000 [cm-1] omega(53) = 0.000000 [THz] = 0.000000 [cm-1] omega(54) = 0.000000 [THz] = 0.000000 [cm-1] omega(55) = 0.000000 [THz] = 0.000000 [cm-1] omega(56) = 0.000000 [THz] = 0.000000 [cm-1] omega(57) = 0.000000 [THz] = 0.000000 [cm-1] omega(58) = 0.000000 [THz] = 0.000000 [cm-1] omega(59) = 0.000000 [THz] = 0.000000 [cm-1] omega(60) = 0.000000 [THz] = 0.000000 [cm-1] omega(61) = 0.000000 [THz] = 0.000000 [cm-1] omega(62) = 0.000000 [THz] = 0.000000 [cm-1] omega(63) = 0.000000 [THz] = 0.000000 [cm-1] omega(64) = 0.000000 [THz] = 0.000000 [cm-1] omega(65) = 0.000000 [THz] = 0.000000 [cm-1] omega(66) = 0.000000 [THz] = 0.000000 [cm-1] omega(67) = 0.000000 [THz] = 0.000000 [cm-1] omega(68) = 0.000000 [THz] = 0.000000 [cm-1] omega(69) = 0.000000 [THz] = 0.000000 [cm-1] omega(70) = 0.000000 [THz] = 0.000000 [cm-1] omega(71) = 0.000000 [THz] = 0.000000 [cm-1] omega(72) = 0.000000 [THz] = 0.000000 [cm-1] omega(73) = 0.000000 [THz] = 0.000000 [cm-1] omega(74) = 0.000000 [THz] = 0.000000 [cm-1] omega(75) = 0.000000 [THz] = 0.000000 [cm-1] omega(76) = 0.000000 [THz] = 0.000000 [cm-1] omega(77) = 0.000000 [THz] = 0.000000 [cm-1] omega(78) = 0.000000 [THz] = 0.000000 [cm-1] omega(79) = 0.000000 [THz] = 0.000000 [cm-1] omega(80) = 0.000000 [THz] = 0.000000 [cm-1] omega(81) = 0.000000 [THz] = 0.000000 [cm-1] omega(82) = 0.000000 [THz] = 0.000000 [cm-1] omega(83) = 0.000000 [THz] = 0.000000 [cm-1] omega(84) = 0.000000 [THz] = 0.000000 [cm-1] omega(85) = 0.000000 [THz] = 0.000000 [cm-1] omega(86) = 0.000000 [THz] = 0.000000 [cm-1] omega(87) = 0.000000 [THz] = 0.000000 [cm-1] omega(88) = 0.000000 [THz] = 0.000000 [cm-1] omega(89) = 0.000000 [THz] = 0.000000 [cm-1] omega(90) = 0.000000 [THz] = 0.000000 [cm-1] omega(91) = 0.000000 [THz] = 0.000000 [cm-1] omega(92) = 0.000000 [THz] = 0.000000 [cm-1] omega(93) = 0.000000 [THz] = 0.000000 [cm-1] omega(94) = 0.000000 [THz] = 0.000000 [cm-1] omega(95) = 0.000000 [THz] = 0.000000 [cm-1] omega(96) = 0.000000 [THz] = 0.000000 [cm-1] omega(97) = 0.000000 [THz] = 0.000000 [cm-1] omega(98) = 0.000000 [THz] = 0.000000 [cm-1] omega(99) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000000 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000001 [cm-1] omega(**) = 0.000000 [THz] = 0.000014 [cm-1] omega(**) = 0.000000 [THz] = 0.000015 [cm-1] omega(**) = 0.000001 [THz] = 0.000017 [cm-1] omega(**) = 0.000001 [THz] = 0.000027 [cm-1] omega(**) = 9.638665 [THz] = 321.513395 [cm-1] omega(**) = 9.638665 [THz] = 321.513395 [cm-1] omega(**) = 41.814441 [THz] = 1394.788876 [cm-1] ************************************************************************** Mode symmetry, C_4v (4mm) point group: omega( 1 - 2) = -521.2 [cm-1] --> E G_5 D_5 I+R omega( 3 - 3) = -115.9 [cm-1] --> A_1 G_1 D_1 I+R omega( 4 -159) = 0.0 [cm-1] --> 28A_1 G_1 D_1 I+R omega( 4 -159) = 0.0 [cm-1] --> 12A_2 G_2 D_1' omega( 4 -159) = 0.0 [cm-1] --> 18B_1 G_3 D_2 R omega( 4 -159) = 0.0 [cm-1] --> 18B_2 G_4 D_2' R omega( 4 -159) = 0.0 [cm-1] --> 40E G_5 D_5 I+R omega(160 -161) = 321.5 [cm-1] --> E G_5 D_5 I+R omega(162 -162) = 1394.8 [cm-1] --> A_1 G_1 D_1 I+R ************************************************************************** PHONON : 11h51m CPU time, 12h 0m WALL time INITIALIZATION: phq_setup : 1.35s CPU 1.53s WALL ( 1 calls) phq_init : 30620.16s CPU 30651.20s WALL ( 1 calls) phq_init : 30620.16s CPU 30651.20s WALL ( 1 calls) set_drhoc : 6.00s CPU 6.00s WALL ( 3 calls) init_vloc : 0.07s CPU 0.07s WALL ( 1 calls) init_us_1 : 0.27s CPU 0.27s WALL ( 1 calls) newd : 53.45s CPU 53.66s WALL ( 1 calls) dvanqq : 16813.26s CPU 16821.46s WALL ( 1 calls) drho : 11979.65s CPU 12001.52s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 1813.54s CPU 1814.43s WALL ( 1 calls) phqscf : 11943.07s CPU 12453.40s WALL ( 1 calls) dynmatrix : 5.38s CPU 5.42s WALL ( 1 calls) phqscf : 11943.07s CPU 12453.40s WALL ( 1 calls) solve_linter : 11897.50s CPU 12382.35s WALL ( 2 calls) drhodv : 44.99s CPU 45.45s WALL ( 2 calls) dynmat0 : 1813.54s CPU 1814.43s WALL ( 1 calls) dynmat_us : 1767.27s CPU 1768.09s WALL ( 1 calls) d2ionq : 37.00s CPU 37.00s WALL ( 1 calls) dynmatcc : 8.65s CPU 8.67s WALL ( 1 calls) dynmat_us : 1767.27s CPU 1768.09s WALL ( 1 calls) addusdynmat : 0.12s CPU 0.13s WALL ( 1 calls) phqscf : 11943.07s CPU 12453.40s WALL ( 1 calls) solve_linter : 11897.50s CPU 12382.35s WALL ( 2 calls) solve_linter : 11897.50s CPU 12382.35s WALL ( 2 calls) dvqpsi_us : 286.64s CPU 287.00s WALL ( 6 calls) ortho : 147.75s CPU 147.83s WALL ( 46 calls) cgsolve : 8979.29s CPU 9011.90s WALL ( 46 calls) incdrhoscf : 210.04s CPU 210.36s WALL ( 46 calls) addusddens : 5471.16s CPU 5476.44s WALL ( 135 calls) vpsifft : 93.87s CPU 93.98s WALL ( 40 calls) dv_of_drho : 11.56s CPU 11.98s WALL ( 23 calls) mix_pot : 4.95s CPU 47.03s WALL ( 16 calls) ef_shift : 1.53s CPU 2.36s WALL ( 18 calls) localdos : 71.45s CPU 75.56s WALL ( 2 calls) psymdvscf : 15.51s CPU 16.24s WALL ( 16 calls) newdq : 679.27s CPU 679.62s WALL ( 16 calls) adddvscf : 150.79s CPU 150.81s WALL ( 40 calls) drhodvus : 3.66s CPU 144.54s WALL ( 2 calls) dvqpsi_us : 286.64s CPU 287.00s WALL ( 6 calls) dvqpsi_us_on : 270.90s CPU 271.22s WALL ( 6 calls) cgsolve : 8979.29s CPU 9011.90s WALL ( 46 calls) ch_psi : 8810.94s CPU 8840.68s WALL ( 3323 calls) ch_psi : 8810.94s CPU 8840.68s WALL ( 3323 calls) h_psiq : 5986.53s CPU 5992.76s WALL ( 3323 calls) last : 2806.95s CPU 2810.89s WALL ( 3323 calls) h_psiq : 5986.53s CPU 5992.76s WALL ( 3323 calls) firstfft : 2029.76s CPU 2031.52s WALL ( 352684 calls) secondfft : 928.57s CPU 931.17s WALL ( 352684 calls) add_vuspsi : 938.52s CPU 939.49s WALL ( 3323 calls) incdrhoscf : 210.04s CPU 210.36s WALL ( 46 calls) addusdbec : 401.77s CPU 404.02s WALL ( 370 calls) drhodvus : 3.66s CPU 144.54s WALL ( 2 calls) General routines calbec : 2421.35s CPU 2424.30s WALL ( 7110 calls) cft3s : 2769.28s CPU 2775.09s WALL ( 903746 calls) cinterpolate : 9.33s CPU 9.34s WALL ( 210 calls) davcio : 0.04s CPU 219.31s WALL ( 831 calls) write_rec : 3.54s CPU 268.70s WALL ( 18 calls)