Program PHONON v.4.2 starts on 31May2010 at 15:53: 3 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 2 processors R & G space division: proc/pool = 2 Ultrasoft (Vanderbilt) Pseudopotentials file H.pz-vbc.UPF: wavefunction(s) 1S renormalized Planes per process (thick) : nr3 = 48 npp = 24 ncplane = 2304 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 24 896 28526 24 896 28526 218 3560 2 24 893 28525 24 893 28525 219 3563 tot 48 1789 57051 48 1789 57051 437 7123 negative rho (up, down): 0.255E-01 0.000E+00 autoval = -.1441E+01 Real(aut_vet)= ( -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000) Real(aut_vet)= ( -0.31910 0.00000 -0.63101 0.31910 -0.00000 -0.63101) Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000) Imm(aut_vet)= ( -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000) autoval = -.8985E+00 Real(aut_vet)= ( -1.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000) Real(aut_vet)= ( -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000) Imm(aut_vet)= ( -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000) Imm(aut_vet)= ( -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000) autoval = -.5337E+00 Real(aut_vet)= ( -0.00000 -0.00000 -0.00000 -1.00000 -0.00000 -0.00000) Real(aut_vet)= ( -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000) Imm(aut_vet)= ( 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000) Imm(aut_vet)= ( -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000) autoval = -.4758E+00 Real(aut_vet)= ( -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -1.00000) Real(aut_vet)= ( -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000) Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000) Imm(aut_vet)= ( -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000) autoval = -.2835E+00 Real(aut_vet)= ( -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000) Real(aut_vet)= ( -0.37590 -0.00000 -0.59892 -0.37590 0.00000 0.59892) Imm(aut_vet)= ( -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000) Imm(aut_vet)= ( -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000) autoval = -.1778E+00 Real(aut_vet)= ( -0.00000 -0.00000 -1.00000 -0.00000 -0.00000 -0.00000) Real(aut_vet)= ( -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000) Imm(aut_vet)= ( 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000) Imm(aut_vet)= ( -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000) autoval = -.9788E-01 Real(aut_vet)= ( -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000) Real(aut_vet)= ( 0.00000 -0.70711 0.00000 0.00000 0.70711 -0.00000) Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000) Imm(aut_vet)= ( 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000) autoval = 0.6150E-02 Real(aut_vet)= ( -0.00000 -0.00000 -0.00000 -0.00000 -1.00000 -0.00000) Real(aut_vet)= ( -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000) Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000) Imm(aut_vet)= ( -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000) autoval = 0.1079E+00 Real(aut_vet)= ( -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000) Real(aut_vet)= ( -0.00000 -0.70711 -0.00000 -0.00000 -0.70711 0.00000) Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000) Imm(aut_vet)= ( -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000) autoval = 0.9743E+00 Real(aut_vet)= ( -0.00000 -1.00000 -0.00000 -0.00000 -0.00000 -0.00000) Real(aut_vet)= ( -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000) Imm(aut_vet)= ( 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000) Imm(aut_vet)= ( -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000) autoval = 0.1187E+01 Real(aut_vet)= ( -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000) Real(aut_vet)= ( -0.63101 0.00000 0.31910 0.63101 0.00000 0.31910) Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000) Imm(aut_vet)= ( -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000) autoval = 0.1196E+01 Real(aut_vet)= ( -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000) Real(aut_vet)= ( -0.59892 0.00000 0.37590 -0.59892 0.00000 -0.37590) Imm(aut_vet)= ( 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000) Imm(aut_vet)= ( -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000) Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 1 lattice parameter (a_0) = 15.0000 a.u. unit-cell volume = 3375.0000 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 kinetic-energy cut-off = 25.0000 Ry charge density cut-off = 100.0000 Ry convergence threshold = 4.0E-17 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 15.00000 celldm(2)= 0.00000 celldm(3)= 0.00000 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 C 12.0000 tau( 1) = ( 0.00000 0.00000 0.00107 ) 2 O 16.0000 tau( 2) = ( 0.00000 0.00000 -0.15191 ) 3 H 1.0000 tau( 3) = ( 0.11979 0.00000 0.07542 ) 4 H 1.0000 tau( 4) = ( -0.11979 0.00000 0.07542 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 5 Sym.Ops. (with q -> -q+G ) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) This transformation sends q -> -q+G isym = 5 identity cryst. s( 5) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) G cutoff = 569.9317 ( 28526 G-vectors) FFT grid: ( 48, 48, 48) number of k points= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 PseudoPot. # 1 for C read from file C.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 269 points, 1 beta functions with: l(1) = 0 PseudoPot. # 2 for O read from file O.vdb.UPF Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.700 0.700 0.700 PseudoPot. # 3 for H read from file H.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: Atomic displacements: There are 12 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Phonon polarizations are as follows: mode # 1 ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.31910 -0.00000 ) ( 0.00000 0.00000 ) ( -0.63101 -0.00000 ) ( 0.31910 0.00000 ) ( -0.00000 -0.00000 ) ( -0.63101 -0.00000 ) Representation 2 1 modes -B_1 D_3 S_3 To be done Phonon polarizations are as follows: mode # 2 ( -1.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) Representation 3 1 modes -B_1 D_3 S_3 Not done in this run Phonon polarizations are as follows: mode # 3 ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -1.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) Representation 4 1 modes -A_1 D_1 S_1 Not done in this run Phonon polarizations are as follows: mode # 4 ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -1.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) Representation 5 1 modes -B_1 D_3 S_3 To be done Phonon polarizations are as follows: mode # 5 ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.37590 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.59892 -0.00000 ) ( -0.37590 -0.00000 ) ( 0.00000 -0.00000 ) ( 0.59892 -0.00000 ) Representation 6 1 modes -A_1 D_1 S_1 To be done Phonon polarizations are as follows: mode # 6 ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -1.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) Representation 7 1 modes -A_2 D_2 S_2 To be done Phonon polarizations are as follows: mode # 7 ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -0.70711 -0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.70711 0.00000 ) ( -0.00000 -0.00000 ) Representation 8 1 modes -B_2 D_4 S_4 Not done in this run Phonon polarizations are as follows: mode # 8 ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -1.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) Representation 9 1 modes -B_2 D_4 S_4 To be done Phonon polarizations are as follows: mode # 9 ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 -0.00000 ) ( -0.70711 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.70711 -0.00000 ) ( 0.00000 0.00000 ) Representation 10 1 modes -B_2 D_4 S_4 To be done Phonon polarizations are as follows: mode # 10 ( -0.00000 0.00000 ) ( -1.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) ( -0.00000 -0.00000 ) Representation 11 1 modes -A_1 D_1 S_1 To be done Phonon polarizations are as follows: mode # 11 ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.63101 -0.00000 ) ( 0.00000 0.00000 ) ( 0.31910 0.00000 ) ( 0.63101 0.00000 ) ( 0.00000 0.00000 ) ( 0.31910 0.00000 ) Representation 12 1 modes -B_1 D_3 S_3 To be done Phonon polarizations are as follows: mode # 12 ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.59892 -0.00000 ) ( 0.00000 0.00000 ) ( 0.37590 0.00000 ) ( -0.59892 -0.00000 ) ( 0.00000 0.00000 ) ( -0.37590 -0.00000 ) Compute atoms: 1, 3, 4, Alpha used in Ewald sum = 1.0000 PHONON : 5.31s CPU time, 5.92s WALL time Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 6.7 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.745E-07 iter # 2 total cpu time : 7.8 secs av.it.: 10.0 thresh= 0.273E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.331E-07 iter # 3 total cpu time : 8.9 secs av.it.: 10.0 thresh= 0.182E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.136E-07 iter # 4 total cpu time : 9.9 secs av.it.: 10.0 thresh= 0.117E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.659E-10 iter # 5 total cpu time : 11.0 secs av.it.: 9.0 thresh= 0.812E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.442E-10 iter # 6 total cpu time : 12.2 secs av.it.: 10.0 thresh= 0.665E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.236E-12 iter # 7 total cpu time : 13.4 secs av.it.: 10.0 thresh= 0.486E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.867E-14 iter # 8 total cpu time : 14.6 secs av.it.: 10.0 thresh= 0.931E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.412E-15 iter # 9 total cpu time : 15.9 secs av.it.: 10.0 thresh= 0.203E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.122E-15 iter # 10 total cpu time : 17.2 secs av.it.: 9.0 thresh= 0.111E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.398E-17 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 18.5 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.107E-05 iter # 2 total cpu time : 19.5 secs av.it.: 9.0 thresh= 0.104E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.933E-08 iter # 3 total cpu time : 20.6 secs av.it.: 10.0 thresh= 0.966E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.104E-08 iter # 4 total cpu time : 21.6 secs av.it.: 8.0 thresh= 0.323E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.433E-10 iter # 5 total cpu time : 22.6 secs av.it.: 8.0 thresh= 0.658E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.151E-12 iter # 6 total cpu time : 23.6 secs av.it.: 8.0 thresh= 0.388E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.117E-14 iter # 7 total cpu time : 24.6 secs av.it.: 8.0 thresh= 0.343E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.402E-16 iter # 8 total cpu time : 25.6 secs av.it.: 9.0 thresh= 0.634E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.399E-17 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 26.5 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.826E-07 iter # 2 total cpu time : 27.5 secs av.it.: 9.0 thresh= 0.287E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.113E-07 iter # 3 total cpu time : 28.5 secs av.it.: 8.0 thresh= 0.106E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.828E-10 iter # 4 total cpu time : 29.6 secs av.it.: 9.0 thresh= 0.910E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.106E-10 iter # 5 total cpu time : 30.6 secs av.it.: 8.0 thresh= 0.326E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.795E-12 iter # 6 total cpu time : 31.7 secs av.it.: 8.0 thresh= 0.892E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.319E-13 iter # 7 total cpu time : 32.7 secs av.it.: 7.0 thresh= 0.179E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.142E-16 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 33.9 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.561E-06 iter # 2 total cpu time : 35.0 secs av.it.: 11.0 thresh= 0.749E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.401E-05 iter # 3 total cpu time : 36.2 secs av.it.: 9.0 thresh= 0.200E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.465E-06 iter # 4 total cpu time : 37.2 secs av.it.: 9.0 thresh= 0.682E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.526E-07 iter # 5 total cpu time : 38.3 secs av.it.: 9.0 thresh= 0.229E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.328E-08 iter # 6 total cpu time : 39.4 secs av.it.: 9.0 thresh= 0.573E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.642E-10 iter # 7 total cpu time : 41.0 secs av.it.: 9.0 thresh= 0.801E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.675E-12 iter # 8 total cpu time : 42.1 secs av.it.: 10.0 thresh= 0.821E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.672E-15 iter # 9 total cpu time : 43.3 secs av.it.: 9.0 thresh= 0.259E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-16 End of self-consistent calculation Convergence has been achieved Representation # 7 mode # 7 Self-consistent Calculation iter # 1 total cpu time : 44.2 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.137E-06 iter # 2 total cpu time : 45.2 secs av.it.: 8.0 thresh= 0.371E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.283E-09 iter # 3 total cpu time : 46.1 secs av.it.: 8.0 thresh= 0.168E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.303E-11 iter # 4 total cpu time : 47.2 secs av.it.: 9.0 thresh= 0.174E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.156E-12 iter # 5 total cpu time : 48.2 secs av.it.: 8.0 thresh= 0.395E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.136E-13 iter # 6 total cpu time : 49.1 secs av.it.: 7.0 thresh= 0.117E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.249E-15 iter # 7 total cpu time : 50.1 secs av.it.: 7.0 thresh= 0.158E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.374E-17 End of self-consistent calculation Convergence has been achieved Representation # 9 mode # 9 Self-consistent Calculation iter # 1 total cpu time : 51.2 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.200E-07 iter # 2 total cpu time : 52.3 secs av.it.: 9.0 thresh= 0.141E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.476E-07 iter # 3 total cpu time : 53.1 secs av.it.: 6.0 thresh= 0.218E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.366E-07 iter # 4 total cpu time : 54.1 secs av.it.: 8.0 thresh= 0.191E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.762E-11 iter # 5 total cpu time : 55.0 secs av.it.: 8.0 thresh= 0.276E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.226E-11 iter # 6 total cpu time : 56.0 secs av.it.: 7.0 thresh= 0.150E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.717E-14 iter # 7 total cpu time : 57.0 secs av.it.: 7.0 thresh= 0.847E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.149E-16 End of self-consistent calculation Convergence has been achieved Representation # 10 mode # 10 Self-consistent Calculation iter # 1 total cpu time : 58.1 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.772E-06 iter # 2 total cpu time : 59.2 secs av.it.: 9.0 thresh= 0.878E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.872E-06 iter # 3 total cpu time : 60.1 secs av.it.: 7.0 thresh= 0.934E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.159E-06 iter # 4 total cpu time : 61.1 secs av.it.: 8.0 thresh= 0.399E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.130E-08 iter # 5 total cpu time : 62.1 secs av.it.: 7.0 thresh= 0.361E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.554E-12 iter # 6 total cpu time : 63.5 secs av.it.: 8.0 thresh= 0.744E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.334E-13 iter # 7 total cpu time : 64.4 secs av.it.: 7.0 thresh= 0.183E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.285E-16 End of self-consistent calculation Convergence has been achieved Representation # 11 mode # 11 Self-consistent Calculation iter # 1 total cpu time : 65.4 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.313E-07 iter # 2 total cpu time : 66.7 secs av.it.: 10.0 thresh= 0.177E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.935E-07 iter # 3 total cpu time : 68.1 secs av.it.: 10.0 thresh= 0.306E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.140E-08 iter # 4 total cpu time : 69.5 secs av.it.: 10.0 thresh= 0.374E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.727E-09 iter # 5 total cpu time : 70.8 secs av.it.: 10.0 thresh= 0.270E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.855E-11 iter # 6 total cpu time : 72.2 secs av.it.: 10.0 thresh= 0.292E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.374E-11 iter # 7 total cpu time : 74.0 secs av.it.: 9.0 thresh= 0.193E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.123E-12 iter # 8 total cpu time : 75.1 secs av.it.: 9.0 thresh= 0.350E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.976E-14 iter # 9 total cpu time : 76.2 secs av.it.: 10.0 thresh= 0.988E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.191E-16 End of self-consistent calculation Convergence has been achieved Representation # 12 mode # 12 Self-consistent Calculation iter # 1 total cpu time : 77.3 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.128E-07 iter # 2 total cpu time : 78.3 secs av.it.: 9.0 thresh= 0.113E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.274E-08 iter # 3 total cpu time : 79.5 secs av.it.: 9.0 thresh= 0.524E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.182E-10 iter # 4 total cpu time : 80.6 secs av.it.: 9.0 thresh= 0.426E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.678E-11 iter # 5 total cpu time : 81.6 secs av.it.: 8.0 thresh= 0.260E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.270E-13 iter # 6 total cpu time : 82.7 secs av.it.: 9.0 thresh= 0.164E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.140E-14 iter # 7 total cpu time : 83.7 secs av.it.: 8.0 thresh= 0.374E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.344E-16 End of self-consistent calculation Convergence has been achieved Stopping because representation 3 is not done PHONON : 1m12.13s CPU time, 1m24.02s WALL time INITIALIZATION: phq_setup : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 4.69s CPU 5.19s WALL ( 1 calls) phq_init : 4.69s CPU 5.19s WALL ( 1 calls) init_vloc : 0.02s CPU 0.02s WALL ( 1 calls) init_us_1 : 0.15s CPU 0.17s WALL ( 1 calls) newd : 0.11s CPU 0.13s WALL ( 1 calls) dvanqq : 1.90s CPU 2.11s WALL ( 1 calls) drho : 1.59s CPU 1.82s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.17s CPU 0.18s WALL ( 1 calls) phqscf : 66.82s CPU 78.10s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 66.82s CPU 78.10s WALL ( 1 calls) solve_linter : 65.37s CPU 76.32s WALL ( 9 calls) drhodv : 1.34s CPU 1.60s WALL ( 9 calls) dynmat0 : 0.17s CPU 0.18s WALL ( 1 calls) dynmat_us : 0.10s CPU 0.10s WALL ( 1 calls) d2ionq : 0.07s CPU 0.07s WALL ( 1 calls) dynmat_us : 0.10s CPU 0.10s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 66.82s CPU 78.10s WALL ( 1 calls) solve_linter : 65.37s CPU 76.32s WALL ( 9 calls) solve_linter : 65.37s CPU 76.32s WALL ( 9 calls) dvqpsi_us : 0.56s CPU 0.66s WALL ( 9 calls) ortho : 0.21s CPU 0.22s WALL ( 71 calls) cgsolve : 37.35s CPU 42.31s WALL ( 71 calls) incdrhoscf : 4.50s CPU 5.16s WALL ( 71 calls) addusddens : 7.87s CPU 9.02s WALL ( 83 calls) vpsifft : 3.16s CPU 3.59s WALL ( 62 calls) dv_of_drho : 1.84s CPU 2.08s WALL ( 71 calls) mix_pot : 1.04s CPU 1.98s WALL ( 71 calls) psymdvscf : 2.21s CPU 2.43s WALL ( 71 calls) newdq : 6.18s CPU 6.99s WALL ( 71 calls) adddvscf : 0.07s CPU 0.07s WALL ( 62 calls) drhodvus : 0.12s CPU 0.23s WALL ( 9 calls) dvqpsi_us : 0.56s CPU 0.66s WALL ( 9 calls) dvqpsi_us_on : 0.01s CPU 0.03s WALL ( 9 calls) cgsolve : 37.35s CPU 42.31s WALL ( 71 calls) ch_psi : 35.88s CPU 40.61s WALL ( 779 calls) ch_psi : 35.88s CPU 40.61s WALL ( 779 calls) h_psiq : 32.97s CPU 37.33s WALL ( 779 calls) last : 2.57s CPU 2.89s WALL ( 779 calls) h_psiq : 32.97s CPU 37.33s WALL ( 779 calls) firstfft : 15.67s CPU 17.77s WALL ( 3693 calls) secondfft : 12.10s CPU 13.70s WALL ( 3693 calls) add_vuspsi : 0.77s CPU 0.87s WALL ( 779 calls) incdrhoscf : 4.50s CPU 5.16s WALL ( 71 calls) addusdbec : 0.08s CPU 0.09s WALL ( 83 calls) drhodvus : 0.12s CPU 0.23s WALL ( 9 calls) General routines calbec : 1.69s CPU 1.84s WALL ( 1758 calls) cft3s : 34.51s CPU 39.41s WALL ( 9670 calls) davcio : 0.02s CPU 1.10s WALL ( 943 calls) write_rec : 0.91s CPU 2.14s WALL ( 80 calls)