Program PHONON v.5.3.0 (svn rev. 12139) starts on 1Mar2016 at 12:12:46 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: ./sic.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 = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file C.UPF: wavefunction(s) 3d renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 139 139 42 2198 2198 367 Max 140 140 43 2201 2201 368 Sum 559 559 169 8801 8801 1471 Dynamical matrices for ( 3, 3, 3) uniform grid of q-points ( 4q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.333333333 0.333333333 -0.333333333 3 0.000000000 0.666666667 0.000000000 4 0.666666667 -0.000000000 0.666666667 Calculation of q = 0.0000000 0.0000000 0.0000000 Possibly too few bands at point 1 0.00000 0.00000 0.00000 Possibly too few bands at point 2 -0.16667 0.16667 -0.16667 Possibly too few bands at point 3 -0.33333 0.33333 -0.33333 Possibly too few bands at point 4 0.50000 -0.50000 0.50000 Possibly too few bands at point 5 0.00000 0.33333 0.00000 Possibly too few bands at point 6 -0.16667 0.50000 -0.16667 Possibly too few bands at point 7 0.66667 -0.33333 0.66667 Possibly too few bands at point 8 0.50000 -0.16667 0.50000 Possibly too few bands at point 9 0.33333 0.00000 0.33333 Possibly too few bands at point 10 0.00000 0.66667 0.00000 Possibly too few bands at point 11 0.83333 -0.16667 0.83333 Possibly too few bands at point 12 0.66667 -0.00000 0.66667 Possibly too few bands at point 13 0.00000 -1.00000 0.00000 Possibly too few bands at point 14 0.66667 -0.33333 1.00000 Possibly too few bands at point 15 0.50000 -0.16667 0.83333 Possibly too few bands at point 16 -0.33333 -1.00000 0.00000 bravais-lattice index = 2 lattice parameter (alat) = 8.2370 a.u. unit-cell volume = 139.7163 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 60.0000 Ry charge density cut-off = 240.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 8.23700 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 alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 412.4674 ( 2198 G-vectors) FFT grid: ( 30, 30, 30) number of k points= 16 Methfessel-Paxton smearing, width (Ry)= 0.0200 PseudoPot. # 1 for Si read from file: ../../pp/Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for C read from file: ../../pp/C.UPF MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 461 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, T_d (-43m) point group: Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 To be done Representation 2 3 modes -T_2 G_15 P_4 To be done Alpha used in Ewald sum = 2.5000 PHONON : 0.20s CPU 0.20s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -1.2414E-17 -9.6296E-35 Pert. # 2: Fermi energy shift (Ry) = -2.7322E-17 6.4198E-35 Pert. # 3: Fermi energy shift (Ry) = -7.1557E-18 -1.6049E-35 iter # 1 total cpu time : 0.6 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.671E-07 Pert. # 1: Fermi energy shift (Ry) = -1.1831E-17 -1.9592E-39 Pert. # 2: Fermi energy shift (Ry) = -3.6140E-18 7.8366E-39 Pert. # 3: Fermi energy shift (Ry) = 1.0842E-18 5.0938E-38 iter # 2 total cpu time : 1.2 secs av.it.: 10.7 thresh= 6.059E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.469E-09 Pert. # 1: Fermi energy shift (Ry) = -1.4497E-17 5.3877E-39 Pert. # 2: Fermi energy shift (Ry) = 1.0336E-17 1.9592E-38 Pert. # 3: Fermi energy shift (Ry) = -4.3368E-19 9.7958E-39 iter # 3 total cpu time : 1.9 secs av.it.: 10.4 thresh= 6.685E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.231E-11 Pert. # 1: Fermi energy shift (Ry) = -4.4588E-18 9.7958E-40 Pert. # 2: Fermi energy shift (Ry) = -9.0350E-18 3.9183E-39 Pert. # 3: Fermi energy shift (Ry) = -2.7105E-18 9.7958E-40 iter # 4 total cpu time : 2.4 secs av.it.: 10.1 thresh= 3.509E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.407E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 -6.4198E-35 Pert. # 2: Fermi energy shift (Ry) = 7.5171E-18 -1.6049E-35 Pert. # 3: Fermi energy shift (Ry) = 1.9805E-17 7.0216E-35 iter # 1 total cpu time : 2.8 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.673E-08 Pert. # 1: Fermi energy shift (Ry) = 1.1565E-18 -1.5673E-38 Pert. # 2: Fermi energy shift (Ry) = 5.7824E-19 -2.3510E-38 Pert. # 3: Fermi energy shift (Ry) = -3.1803E-18 1.4302E-37 iter # 2 total cpu time : 3.4 secs av.it.: 10.4 thresh= 1.293E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.759E-10 Pert. # 1: Fermi energy shift (Ry) = -5.2042E-18 1.1755E-38 Pert. # 2: Fermi energy shift (Ry) = 1.0987E-17 6.0734E-38 Pert. # 3: Fermi energy shift (Ry) = -1.3010E-18 -3.1836E-39 iter # 3 total cpu time : 4.0 secs av.it.: 10.2 thresh= 1.326E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.366E-11 Pert. # 1: Fermi energy shift (Ry) = 3.4694E-18 7.3468E-40 Pert. # 2: Fermi energy shift (Ry) = -6.3607E-18 -9.7958E-40 Pert. # 3: Fermi energy shift (Ry) = 1.0047E-17 -1.2245E-40 iter # 4 total cpu time : 4.6 secs av.it.: 9.9 thresh= 3.695E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.772E-13 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) = 0.311513 [THz] = 10.390965 [cm-1] freq ( 2) = 0.311513 [THz] = 10.390965 [cm-1] freq ( 3) = 0.311513 [THz] = 10.390965 [cm-1] freq ( 4) = 22.805677 [THz] = 760.715496 [cm-1] freq ( 5) = 22.805677 [THz] = 760.715496 [cm-1] freq ( 6) = 22.805677 [THz] = 760.715496 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: freq ( 1 - 3) = 10.4 [cm-1] --> T_2 G_15 P_4 I+R freq ( 4 - 6) = 760.7 [cm-1] --> T_2 G_15 P_4 I+R Calculation of q = -0.3333333 0.3333333 -0.3333333 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 139 139 49 2198 2198 451 Max 140 140 50 2201 2201 453 Sum 559 559 199 8801 8801 1807 bravais-lattice index = 2 lattice parameter (alat) = 8.2370 a.u. unit-cell volume = 139.7163 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 8.237000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file: ../../pp/Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for C read from file: ../../pp/C.UPF MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 461 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) C 4.00 12.01078 C ( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 112 Methfessel-Paxton smearing, width (Ry)= 0.0200 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 285, 4) NL pseudopotentials 0.03 Mb ( 285, 8) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2198) G-vector shells 0.00 Mb ( 137) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.07 Mb ( 285, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : ./_ph0/sic.q_2/sic.save/charge-density.dat Starting wfc are 13 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.4 total cpu time spent up to now is 1.6 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 9.3777 ev Writing output data file sic.save Possibly too few bands at point 1 0.00000 0.00000 0.00000 Possibly too few bands at point 2 -0.33333 0.33333 -0.33333 Possibly too few bands at point 3 -0.16667 0.16667 -0.16667 Possibly too few bands at point 4 -0.50000 0.50000 -0.50000 Possibly too few bands at point 5 -0.33333 0.33333 -0.33333 Possibly too few bands at point 6 -0.66667 0.66667 -0.66667 Possibly too few bands at point 7 0.50000 -0.50000 0.50000 Possibly too few bands at point 8 0.16667 -0.16667 0.16667 Possibly too few bands at point 9 0.00000 0.33333 0.00000 Possibly too few bands at point 10 -0.33333 0.66667 -0.33333 Possibly too few bands at point 11 -0.16667 0.50000 -0.16667 Possibly too few bands at point 12 -0.50000 0.83333 -0.50000 Possibly too few bands at point 13 0.66667 -0.33333 0.66667 Possibly too few bands at point 14 0.33333 -0.00000 0.33333 Possibly too few bands at point 15 0.50000 -0.16667 0.50000 Possibly too few bands at point 16 0.16667 0.16667 0.16667 Possibly too few bands at point 17 0.33333 0.00000 0.33333 Possibly too few bands at point 18 -0.00000 0.33333 -0.00000 Possibly too few bands at point 19 0.00000 0.66667 0.00000 Possibly too few bands at point 20 -0.33333 1.00000 -0.33333 Possibly too few bands at point 21 0.83333 -0.16667 0.83333 Possibly too few bands at point 22 0.50000 0.16667 0.50000 Possibly too few bands at point 23 0.66667 -0.00000 0.66667 Possibly too few bands at point 24 0.33333 0.33333 0.33333 Possibly too few bands at point 25 0.00000 -1.00000 0.00000 Possibly too few bands at point 26 -0.33333 -0.66667 -0.33333 Possibly too few bands at point 27 0.66667 -0.33333 1.00000 Possibly too few bands at point 28 0.33333 -0.00000 0.66667 Possibly too few bands at point 29 0.50000 -0.16667 0.83333 Possibly too few bands at point 30 0.16667 0.16667 0.50000 Possibly too few bands at point 31 -0.33333 -1.00000 0.00000 Possibly too few bands at point 32 -0.66667 -0.66667 -0.33333 Possibly too few bands at point 33 0.16667 0.16667 0.16667 Possibly too few bands at point 34 -0.16667 0.50000 -0.16667 Possibly too few bands at point 35 0.16667 -0.16667 0.16667 Possibly too few bands at point 36 -0.16667 0.16667 -0.16667 Possibly too few bands at point 37 -0.16667 0.16667 0.16667 Possibly too few bands at point 38 -0.50000 0.50000 -0.16667 Possibly too few bands at point 39 0.33333 0.33333 0.33333 Possibly too few bands at point 40 0.00000 0.66667 0.00000 Possibly too few bands at point 41 0.33333 -0.33333 0.33333 Possibly too few bands at point 42 0.00000 0.00000 0.00000 Possibly too few bands at point 43 -0.33333 0.33333 0.33333 Possibly too few bands at point 44 -0.66667 0.66667 0.00000 Possibly too few bands at point 45 -0.50000 -0.50000 -0.50000 Possibly too few bands at point 46 -0.83333 -0.16667 -0.83333 Possibly too few bands at point 47 0.33333 0.00000 0.00000 Possibly too few bands at point 48 0.00000 0.33333 -0.33333 Possibly too few bands at point 49 0.50000 0.16667 0.16667 Possibly too few bands at point 50 0.16667 0.50000 -0.16667 Possibly too few bands at point 51 0.16667 0.50000 0.16667 Possibly too few bands at point 52 -0.16667 0.83333 -0.16667 Possibly too few bands at point 53 0.16667 -0.50000 0.16667 Possibly too few bands at point 54 -0.16667 -0.16667 -0.16667 Possibly too few bands at point 55 -0.16667 0.50000 0.16667 Possibly too few bands at point 56 -0.50000 0.83333 -0.16667 Possibly too few bands at point 57 -0.16667 -0.50000 -0.16667 Possibly too few bands at point 58 -0.50000 -0.16667 -0.50000 Possibly too few bands at point 59 -0.33333 -0.66667 -0.66667 Possibly too few bands at point 60 -0.66667 -0.33333 -1.00000 Possibly too few bands at point 61 -0.66667 -0.33333 -0.66667 Possibly too few bands at point 62 -1.00000 -0.00000 -1.00000 Possibly too few bands at point 63 -0.66667 0.33333 -0.66667 Possibly too few bands at point 64 -1.00000 0.66667 -1.00000 Possibly too few bands at point 65 0.66667 -0.33333 -0.66667 Possibly too few bands at point 66 0.33333 -0.00000 -1.00000 Possibly too few bands at point 67 0.66667 0.33333 0.66667 Possibly too few bands at point 68 0.33333 0.66667 0.33333 Possibly too few bands at point 69 -0.16667 -0.50000 -0.50000 Possibly too few bands at point 70 -0.50000 -0.16667 -0.83333 Possibly too few bands at point 71 -0.50000 -0.16667 -0.50000 Possibly too few bands at point 72 -0.83333 0.16667 -0.83333 Possibly too few bands at point 73 -0.50000 0.16667 -0.50000 Possibly too few bands at point 74 -0.83333 0.50000 -0.83333 Possibly too few bands at point 75 0.50000 -0.16667 -0.50000 Possibly too few bands at point 76 0.16667 0.16667 -0.83333 Possibly too few bands at point 77 0.50000 0.16667 0.50000 Possibly too few bands at point 78 0.16667 0.50000 0.16667 Possibly too few bands at point 79 0.00000 -0.33333 -0.33333 Possibly too few bands at point 80 -0.33333 0.00000 -0.66667 Possibly too few bands at point 81 -0.33333 0.00000 -0.33333 Possibly too few bands at point 82 -0.66667 0.33333 -0.66667 Possibly too few bands at point 83 0.66667 0.00000 0.00000 Possibly too few bands at point 84 0.33333 0.33333 -0.33333 Possibly too few bands at point 85 -0.16667 -0.83333 -0.83333 Possibly too few bands at point 86 -0.50000 -0.50000 -1.16667 Possibly too few bands at point 87 -0.83333 -0.16667 -0.83333 Possibly too few bands at point 88 -1.16667 0.16667 -1.16667 Possibly too few bands at point 89 -0.83333 0.16667 -0.83333 Possibly too few bands at point 90 -1.16667 0.50000 -1.16667 Possibly too few bands at point 91 0.83333 -0.16667 -0.83333 Possibly too few bands at point 92 0.50000 0.16667 -1.16667 Possibly too few bands at point 93 0.83333 0.16667 0.83333 Possibly too few bands at point 94 0.50000 0.50000 0.50000 Possibly too few bands at point 95 0.00000 -0.66667 -0.66667 Possibly too few bands at point 96 -0.33333 -0.33333 -1.00000 Possibly too few bands at point 97 -0.66667 0.00000 -0.66667 Possibly too few bands at point 98 -1.00000 0.33333 -1.00000 Possibly too few bands at point 99 -0.33333 -1.00000 -0.66667 Possibly too few bands at point 100 -0.66667 -0.66667 -1.00000 Possibly too few bands at point 101 -0.66667 -0.33333 -1.00000 Possibly too few bands at point 102 -1.00000 -0.00000 -1.33333 Possibly too few bands at point 103 -1.00000 -0.66667 -0.33333 Possibly too few bands at point 104 -1.33333 -0.33333 -0.66667 Possibly too few bands at point 105 -0.16667 -0.83333 -0.50000 Possibly too few bands at point 106 -0.50000 -0.50000 -0.83333 Possibly too few bands at point 107 -0.50000 -0.16667 -0.83333 Possibly too few bands at point 108 -0.83333 0.16667 -1.16667 Possibly too few bands at point 109 -0.83333 -0.50000 -0.16667 Possibly too few bands at point 110 -1.16667 -0.16667 -0.50000 Possibly too few bands at point 111 -1.00000 0.00000 0.33333 Possibly too few bands at point 112 -1.33333 0.33333 -0.00000 bravais-lattice index = 2 lattice parameter (alat) = 8.2370 a.u. unit-cell volume = 139.7163 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 60.0000 Ry charge density cut-off = 240.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 8.23700 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 alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.3333333 0.3333333 -0.3333333 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 412.4674 ( 2198 G-vectors) FFT grid: ( 30, 30, 30) number of k points= 112 Methfessel-Paxton smearing, width (Ry)= 0.0200 PseudoPot. # 1 for Si read from file: ../../pp/Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for C read from file: ../../pp/C.UPF MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 461 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, C_3v (3m) point group: Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 1 modes -A_1 L_1 To be done Representation 3 2 modes -E L_3 To be done Representation 4 2 modes -E L_3 To be done Alpha used in Ewald sum = 2.5000 PHONON : 6.23s CPU 6.32s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 6.8 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.858E-04 iter # 2 total cpu time : 7.4 secs av.it.: 8.3 thresh= 1.964E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.356E-03 iter # 3 total cpu time : 8.2 secs av.it.: 7.2 thresh= 3.683E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.524E-07 iter # 4 total cpu time : 9.2 secs av.it.: 8.6 thresh= 9.233E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.723E-08 iter # 5 total cpu time : 10.2 secs av.it.: 8.0 thresh= 2.779E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.332E-10 iter # 6 total cpu time : 10.9 secs av.it.: 8.1 thresh= 2.081E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.925E-11 iter # 7 total cpu time : 11.5 secs av.it.: 7.6 thresh= 7.018E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.073E-12 iter # 8 total cpu time : 12.0 secs av.it.: 7.6 thresh= 2.464E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.251E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 12.4 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.762E-04 iter # 2 total cpu time : 13.0 secs av.it.: 8.3 thresh= 1.327E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.121E-04 iter # 3 total cpu time : 13.5 secs av.it.: 7.2 thresh= 2.474E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.429E-07 iter # 4 total cpu time : 14.1 secs av.it.: 8.7 thresh= 3.780E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.382E-08 iter # 5 total cpu time : 14.7 secs av.it.: 8.4 thresh= 1.176E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.209E-11 iter # 6 total cpu time : 15.2 secs av.it.: 8.5 thresh= 7.217E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.925E-12 iter # 7 total cpu time : 15.8 secs av.it.: 8.6 thresh= 2.632E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.970E-11 iter # 8 total cpu time : 16.3 secs av.it.: 7.3 thresh= 4.438E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.459E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 17.2 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.017E-06 iter # 2 total cpu time : 18.5 secs av.it.: 10.0 thresh= 1.008E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.214E-08 iter # 3 total cpu time : 19.8 secs av.it.: 9.8 thresh= 1.488E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.148E-11 iter # 4 total cpu time : 21.0 secs av.it.: 9.4 thresh= 5.611E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.307E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 21.9 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.981E-08 iter # 2 total cpu time : 23.2 secs av.it.: 9.9 thresh= 2.642E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.219E-09 iter # 3 total cpu time : 24.5 secs av.it.: 9.9 thresh= 3.492E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.908E-11 iter # 4 total cpu time : 25.7 secs av.it.: 9.3 thresh= 7.006E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.661E-12 iter # 5 total cpu time : 27.0 secs av.it.: 9.2 thresh= 1.289E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.239E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 -0.333333333 0.333333333 -0.333333333 2 0.333333333 0.333333333 0.333333333 3 0.333333333 -0.333333333 -0.333333333 4 -0.333333333 -0.333333333 0.333333333 In addition there is the -q list: 1 0.333333333 -0.333333333 0.333333333 2 -0.333333333 -0.333333333 -0.333333333 3 -0.333333333 0.333333333 0.333333333 4 0.333333333 0.333333333 -0.333333333 Diagonalizing the dynamical matrix q = ( -0.333333333 0.333333333 -0.333333333 ) ************************************************************************** freq ( 1) = 6.988319 [THz] = 233.105227 [cm-1] freq ( 2) = 6.988319 [THz] = 233.105227 [cm-1] freq ( 3) = 14.966025 [THz] = 499.212849 [cm-1] freq ( 4) = 22.462430 [THz] = 749.266000 [cm-1] freq ( 5) = 22.462430 [THz] = 749.266000 [cm-1] freq ( 6) = 26.041209 [THz] = 868.641216 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: freq ( 1 - 2) = 233.1 [cm-1] --> E L_3 freq ( 3 - 3) = 499.2 [cm-1] --> A_1 L_1 freq ( 4 - 5) = 749.3 [cm-1] --> E L_3 freq ( 6 - 6) = 868.6 [cm-1] --> A_1 L_1 Calculation of q = 0.0000000 0.6666667 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 139 139 49 2198 2198 451 Max 140 140 50 2201 2201 453 Sum 559 559 199 8801 8801 1807 bravais-lattice index = 2 lattice parameter (alat) = 8.2370 a.u. unit-cell volume = 139.7163 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 8.237000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file: ../../pp/Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for C read from file: ../../pp/C.UPF MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 461 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) C 4.00 12.01078 C ( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 150 Methfessel-Paxton smearing, width (Ry)= 0.0200 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 287, 4) NL pseudopotentials 0.04 Mb ( 287, 8) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2198) G-vector shells 0.00 Mb ( 137) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.07 Mb ( 287, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : ./_ph0/sic.q_3/sic.save/charge-density.dat Starting wfc are 13 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.4 total cpu time spent up to now is 3.7 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 9.3777 ev Writing output data file sic.save Possibly too few bands at point 1 0.00000 0.00000 0.00000 Possibly too few bands at point 2 0.00000 0.66667 0.00000 Possibly too few bands at point 3 -0.16667 0.16667 -0.16667 Possibly too few bands at point 4 -0.16667 0.83333 -0.16667 Possibly too few bands at point 5 -0.33333 0.33333 -0.33333 Possibly too few bands at point 6 -0.33333 1.00000 -0.33333 Possibly too few bands at point 7 0.50000 -0.50000 0.50000 Possibly too few bands at point 8 0.50000 0.16667 0.50000 Possibly too few bands at point 9 0.00000 0.33333 0.00000 Possibly too few bands at point 10 0.00000 1.00000 0.00000 Possibly too few bands at point 11 -0.16667 0.50000 -0.16667 Possibly too few bands at point 12 -0.16667 1.16667 -0.16667 Possibly too few bands at point 13 0.66667 -0.33333 0.66667 Possibly too few bands at point 14 0.66667 0.33333 0.66667 Possibly too few bands at point 15 0.50000 -0.16667 0.50000 Possibly too few bands at point 16 0.50000 0.50000 0.50000 Possibly too few bands at point 17 0.33333 0.00000 0.33333 Possibly too few bands at point 18 0.33333 0.66667 0.33333 Possibly too few bands at point 19 0.00000 0.66667 0.00000 Possibly too few bands at point 20 0.00000 1.33333 0.00000 Possibly too few bands at point 21 0.83333 -0.16667 0.83333 Possibly too few bands at point 22 0.83333 0.50000 0.83333 Possibly too few bands at point 23 0.66667 -0.00000 0.66667 Possibly too few bands at point 24 0.66667 0.66667 0.66667 Possibly too few bands at point 25 0.00000 -1.00000 0.00000 Possibly too few bands at point 26 0.00000 -0.33333 0.00000 Possibly too few bands at point 27 0.66667 -0.33333 1.00000 Possibly too few bands at point 28 0.66667 0.33333 1.00000 Possibly too few bands at point 29 0.50000 -0.16667 0.83333 Possibly too few bands at point 30 0.50000 0.50000 0.83333 Possibly too few bands at point 31 -0.33333 -1.00000 0.00000 Possibly too few bands at point 32 -0.33333 -0.33333 0.00000 Possibly too few bands at point 33 0.16667 -0.16667 -0.16667 Possibly too few bands at point 34 0.16667 0.50000 -0.16667 Possibly too few bands at point 35 0.16667 -0.16667 0.16667 Possibly too few bands at point 36 0.16667 0.50000 0.16667 Possibly too few bands at point 37 -0.16667 0.16667 0.16667 Possibly too few bands at point 38 -0.16667 0.83333 0.16667 Possibly too few bands at point 39 0.33333 -0.33333 -0.33333 Possibly too few bands at point 40 0.33333 0.33333 -0.33333 Possibly too few bands at point 41 0.33333 -0.33333 0.33333 Possibly too few bands at point 42 0.33333 0.33333 0.33333 Possibly too few bands at point 43 -0.33333 0.33333 0.33333 Possibly too few bands at point 44 -0.33333 1.00000 0.33333 Possibly too few bands at point 45 -0.50000 0.50000 0.50000 Possibly too few bands at point 46 -0.50000 1.16667 0.50000 Possibly too few bands at point 47 0.00000 0.00000 -0.33333 Possibly too few bands at point 48 0.00000 0.66667 -0.33333 Possibly too few bands at point 49 0.00000 -0.33333 0.00000 Possibly too few bands at point 50 0.00000 0.33333 0.00000 Possibly too few bands at point 51 -0.16667 0.16667 -0.50000 Possibly too few bands at point 52 -0.16667 0.83333 -0.50000 Possibly too few bands at point 53 0.16667 -0.50000 -0.16667 Possibly too few bands at point 54 0.16667 0.16667 -0.16667 Possibly too few bands at point 55 -0.16667 -0.16667 0.50000 Possibly too few bands at point 56 -0.16667 0.50000 0.50000 Possibly too few bands at point 57 0.16667 -0.50000 0.16667 Possibly too few bands at point 58 0.16667 0.16667 0.16667 Possibly too few bands at point 59 -0.16667 0.50000 0.16667 Possibly too few bands at point 60 -0.16667 1.16667 0.16667 Possibly too few bands at point 61 0.16667 -0.16667 0.50000 Possibly too few bands at point 62 0.16667 0.50000 0.50000 Possibly too few bands at point 63 0.16667 0.16667 -0.50000 Possibly too few bands at point 64 0.16667 0.83333 -0.50000 Possibly too few bands at point 65 0.66667 -0.66667 0.33333 Possibly too few bands at point 66 0.66667 0.00000 0.33333 Possibly too few bands at point 67 -0.66667 0.33333 0.66667 Possibly too few bands at point 68 -0.66667 1.00000 0.66667 Possibly too few bands at point 69 0.66667 0.66667 -0.33333 Possibly too few bands at point 70 0.66667 1.33333 -0.33333 Possibly too few bands at point 71 -0.66667 0.33333 -0.66667 Possibly too few bands at point 72 -0.66667 1.00000 -0.66667 Possibly too few bands at point 73 0.66667 -0.33333 -0.66667 Possibly too few bands at point 74 0.66667 0.33333 -0.66667 Possibly too few bands at point 75 -0.66667 0.66667 -0.33333 Possibly too few bands at point 76 -0.66667 1.33333 -0.33333 Possibly too few bands at point 77 -0.66667 -0.66667 0.33333 Possibly too few bands at point 78 -0.66667 0.00000 0.33333 Possibly too few bands at point 79 0.50000 -0.50000 0.16667 Possibly too few bands at point 80 0.50000 0.16667 0.16667 Possibly too few bands at point 81 -0.50000 0.16667 0.50000 Possibly too few bands at point 82 -0.50000 0.83333 0.50000 Possibly too few bands at point 83 0.50000 0.50000 -0.16667 Possibly too few bands at point 84 0.50000 1.16667 -0.16667 Possibly too few bands at point 85 -0.50000 0.16667 -0.50000 Possibly too few bands at point 86 -0.50000 0.83333 -0.50000 Possibly too few bands at point 87 0.50000 -0.16667 -0.50000 Possibly too few bands at point 88 0.50000 0.50000 -0.50000 Possibly too few bands at point 89 -0.50000 0.50000 -0.16667 Possibly too few bands at point 90 -0.50000 1.16667 -0.16667 Possibly too few bands at point 91 -0.50000 -0.50000 0.16667 Possibly too few bands at point 92 -0.50000 0.16667 0.16667 Possibly too few bands at point 93 0.33333 -0.33333 0.00000 Possibly too few bands at point 94 0.33333 0.33333 0.00000 Possibly too few bands at point 95 -0.33333 0.00000 0.33333 Possibly too few bands at point 96 -0.33333 0.66667 0.33333 Possibly too few bands at point 97 0.33333 0.33333 0.00000 Possibly too few bands at point 98 0.33333 1.00000 0.00000 Possibly too few bands at point 99 0.00000 0.00000 -0.66667 Possibly too few bands at point 100 0.00000 0.66667 -0.66667 Possibly too few bands at point 101 0.00000 -0.66667 0.00000 Possibly too few bands at point 102 0.00000 0.00000 0.00000 Possibly too few bands at point 103 0.83333 -0.83333 0.16667 Possibly too few bands at point 104 0.83333 -0.16667 0.16667 Possibly too few bands at point 105 -0.83333 0.16667 0.83333 Possibly too few bands at point 106 -0.83333 0.83333 0.83333 Possibly too few bands at point 107 0.83333 0.83333 -0.16667 Possibly too few bands at point 108 0.83333 1.50000 -0.16667 Possibly too few bands at point 109 -0.83333 0.16667 -0.83333 Possibly too few bands at point 110 -0.83333 0.83333 -0.83333 Possibly too few bands at point 111 0.83333 -0.16667 -0.83333 Possibly too few bands at point 112 0.83333 0.50000 -0.83333 Possibly too few bands at point 113 -0.83333 0.83333 -0.16667 Possibly too few bands at point 114 -0.83333 1.50000 -0.16667 Possibly too few bands at point 115 -0.83333 -0.83333 0.16667 Possibly too few bands at point 116 -0.83333 -0.16667 0.16667 Possibly too few bands at point 117 0.66667 -0.66667 0.00000 Possibly too few bands at point 118 0.66667 -0.00000 0.00000 Possibly too few bands at point 119 -0.66667 0.00000 0.66667 Possibly too few bands at point 120 -0.66667 0.66667 0.66667 Possibly too few bands at point 121 0.66667 0.66667 0.00000 Possibly too few bands at point 122 0.66667 1.33333 0.00000 Possibly too few bands at point 123 0.00000 0.00000 1.00000 Possibly too few bands at point 124 0.00000 0.66667 1.00000 Possibly too few bands at point 125 1.00000 -0.66667 0.33333 Possibly too few bands at point 126 1.00000 0.00000 0.33333 Possibly too few bands at point 127 -0.33333 -1.00000 -0.66667 Possibly too few bands at point 128 -0.33333 -0.33333 -0.66667 Possibly too few bands at point 129 -0.66667 0.33333 1.00000 Possibly too few bands at point 130 -0.66667 1.00000 1.00000 Possibly too few bands at point 131 1.00000 0.66667 -0.33333 Possibly too few bands at point 132 1.00000 1.33333 -0.33333 Possibly too few bands at point 133 -0.33333 1.00000 0.66667 Possibly too few bands at point 134 -0.33333 1.66667 0.66667 Possibly too few bands at point 135 0.83333 -0.50000 0.16667 Possibly too few bands at point 136 0.83333 0.16667 0.16667 Possibly too few bands at point 137 -0.16667 -0.83333 -0.50000 Possibly too few bands at point 138 -0.16667 -0.16667 -0.50000 Possibly too few bands at point 139 -0.50000 0.16667 0.83333 Possibly too few bands at point 140 -0.50000 0.83333 0.83333 Possibly too few bands at point 141 0.83333 0.50000 -0.16667 Possibly too few bands at point 142 0.83333 1.16667 -0.16667 Possibly too few bands at point 143 -0.16667 0.83333 0.50000 Possibly too few bands at point 144 -0.16667 1.50000 0.50000 Possibly too few bands at point 145 0.00000 0.33333 1.00000 Possibly too few bands at point 146 0.00000 1.00000 1.00000 Possibly too few bands at point 147 -1.00000 0.00000 0.33333 Possibly too few bands at point 148 -1.00000 0.66667 0.33333 Possibly too few bands at point 149 0.00000 -0.33333 -1.00000 Possibly too few bands at point 150 0.00000 0.33333 -1.00000 bravais-lattice index = 2 lattice parameter (alat) = 8.2370 a.u. unit-cell volume = 139.7163 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 60.0000 Ry charge density cut-off = 240.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 8.23700 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 alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.6666667 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 412.4674 ( 2198 G-vectors) FFT grid: ( 30, 30, 30) number of k points= 150 Methfessel-Paxton smearing, width (Ry)= 0.0200 PseudoPot. # 1 for Si read from file: ../../pp/Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for C read from file: ../../pp/C.UPF MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 461 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, C_2v (mm2) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -A_1 D_1 S_1 To be done Representation 3 1 modes -B_1 D_3 S_3 To be done Representation 4 1 modes -B_1 D_3 S_3 To be done Representation 5 1 modes -B_2 D_4 S_4 To be done Representation 6 1 modes -B_2 D_4 S_4 To be done Alpha used in Ewald sum = 2.5000 PHONON : 28.79s CPU 29.25s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 30.0 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.185E-04 iter # 2 total cpu time : 30.9 secs av.it.: 8.4 thresh= 1.478E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.033E-04 iter # 3 total cpu time : 31.8 secs av.it.: 7.4 thresh= 2.456E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.562E-07 iter # 4 total cpu time : 33.1 secs av.it.: 8.6 thresh= 9.779E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.347E-08 iter # 5 total cpu time : 34.4 secs av.it.: 8.1 thresh= 2.519E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.319E-11 iter # 6 total cpu time : 35.3 secs av.it.: 8.5 thresh= 4.816E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.107E-12 iter # 7 total cpu time : 36.2 secs av.it.: 8.4 thresh= 1.052E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.295E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 36.9 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.490E-05 iter # 2 total cpu time : 37.8 secs av.it.: 8.5 thresh= 9.742E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.820E-04 iter # 3 total cpu time : 38.5 secs av.it.: 7.5 thresh= 1.679E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.974E-08 iter # 4 total cpu time : 39.3 secs av.it.: 7.8 thresh= 2.996E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.115E-09 iter # 5 total cpu time : 40.0 secs av.it.: 8.5 thresh= 4.598E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.373E-11 iter # 6 total cpu time : 40.8 secs av.it.: 8.6 thresh= 8.587E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.185E-12 iter # 7 total cpu time : 41.8 secs av.it.: 8.3 thresh= 1.478E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.688E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 42.4 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.792E-07 iter # 2 total cpu time : 43.2 secs av.it.: 8.7 thresh= 9.376E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.797E-08 iter # 3 total cpu time : 44.0 secs av.it.: 8.7 thresh= 2.190E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.742E-10 iter # 4 total cpu time : 44.8 secs av.it.: 8.3 thresh= 1.656E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.639E-12 iter # 5 total cpu time : 45.5 secs av.it.: 8.4 thresh= 1.624E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.002E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 46.1 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.861E-06 iter # 2 total cpu time : 46.9 secs av.it.: 8.9 thresh= 2.619E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.259E-07 iter # 3 total cpu time : 47.7 secs av.it.: 8.6 thresh= 6.526E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.814E-10 iter # 4 total cpu time : 48.5 secs av.it.: 8.7 thresh= 1.347E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.769E-12 iter # 5 total cpu time : 49.3 secs av.it.: 8.2 thresh= 2.602E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.544E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 50.0 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.861E-06 iter # 2 total cpu time : 50.8 secs av.it.: 8.9 thresh= 2.619E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.260E-07 iter # 3 total cpu time : 51.5 secs av.it.: 8.6 thresh= 6.527E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.818E-10 iter # 4 total cpu time : 52.3 secs av.it.: 8.7 thresh= 1.348E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.781E-12 iter # 5 total cpu time : 53.1 secs av.it.: 8.1 thresh= 2.604E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.541E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 53.6 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.793E-07 iter # 2 total cpu time : 54.4 secs av.it.: 8.7 thresh= 9.377E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.800E-08 iter # 3 total cpu time : 55.2 secs av.it.: 8.7 thresh= 2.191E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.742E-10 iter # 4 total cpu time : 55.9 secs av.it.: 8.3 thresh= 1.656E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.636E-12 iter # 5 total cpu time : 56.7 secs av.it.: 8.4 thresh= 1.623E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.992E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.000000000 0.666666667 0.000000000 2 0.000000000 0.000000000 -0.666666667 3 -0.666666667 0.000000000 0.000000000 4 0.666666667 0.000000000 0.000000000 5 0.000000000 -0.666666667 0.000000000 6 0.000000000 0.000000000 0.666666667 Diagonalizing the dynamical matrix q = ( 0.000000000 0.666666667 0.000000000 ) ************************************************************************** freq ( 1) = 9.744068 [THz] = 325.027123 [cm-1] freq ( 2) = 9.744068 [THz] = 325.027123 [cm-1] freq ( 3) = 15.078009 [THz] = 502.948257 [cm-1] freq ( 4) = 22.339280 [THz] = 745.158185 [cm-1] freq ( 5) = 22.339280 [THz] = 745.158185 [cm-1] freq ( 6) = 26.067426 [THz] = 869.515721 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: freq ( 1 - 1) = 325.0 [cm-1] --> B_1 D_3 S_3 freq ( 2 - 2) = 325.0 [cm-1] --> B_2 D_4 S_4 freq ( 3 - 3) = 502.9 [cm-1] --> A_1 D_1 S_1 freq ( 4 - 4) = 745.2 [cm-1] --> B_1 D_3 S_3 freq ( 5 - 5) = 745.2 [cm-1] --> B_2 D_4 S_4 freq ( 6 - 6) = 869.5 [cm-1] --> A_1 D_1 S_1 Calculation of q = 0.6666667 -0.0000000 0.6666667 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 139 139 49 2198 2198 477 Max 140 140 50 2201 2201 481 Sum 559 559 199 8801 8801 1917 bravais-lattice index = 2 lattice parameter (alat) = 8.2370 a.u. unit-cell volume = 139.7163 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 8.237000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file: ../../pp/Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for C read from file: ../../pp/C.UPF MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 461 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) C 4.00 12.01078 C ( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 252 Methfessel-Paxton smearing, width (Ry)= 0.0200 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 287, 4) NL pseudopotentials 0.04 Mb ( 287, 8) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2198) G-vector shells 0.00 Mb ( 138) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.07 Mb ( 287, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : ./_ph0/sic.q_4/sic.save/charge-density.dat Starting wfc are 13 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.4 total cpu time spent up to now is 7.4 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 9.3777 ev Writing output data file sic.save Possibly too few bands at point 1 0.00000 0.00000 0.00000 Possibly too few bands at point 2 0.66667 -0.00000 0.66667 Possibly too few bands at point 3 -0.16667 0.16667 -0.16667 Possibly too few bands at point 4 0.50000 0.16667 0.50000 Possibly too few bands at point 5 -0.33333 0.33333 -0.33333 Possibly too few bands at point 6 0.33333 0.33333 0.33333 Possibly too few bands at point 7 0.50000 -0.50000 0.50000 Possibly too few bands at point 8 1.16667 -0.50000 1.16667 Possibly too few bands at point 9 0.00000 0.33333 0.00000 Possibly too few bands at point 10 0.66667 0.33333 0.66667 Possibly too few bands at point 11 -0.16667 0.50000 -0.16667 Possibly too few bands at point 12 0.50000 0.50000 0.50000 Possibly too few bands at point 13 0.66667 -0.33333 0.66667 Possibly too few bands at point 14 1.33333 -0.33333 1.33333 Possibly too few bands at point 15 0.50000 -0.16667 0.50000 Possibly too few bands at point 16 1.16667 -0.16667 1.16667 Possibly too few bands at point 17 0.33333 0.00000 0.33333 Possibly too few bands at point 18 1.00000 -0.00000 1.00000 Possibly too few bands at point 19 0.00000 0.66667 0.00000 Possibly too few bands at point 20 0.66667 0.66667 0.66667 Possibly too few bands at point 21 0.83333 -0.16667 0.83333 Possibly too few bands at point 22 1.50000 -0.16667 1.50000 Possibly too few bands at point 23 0.66667 -0.00000 0.66667 Possibly too few bands at point 24 1.33333 -0.00000 1.33333 Possibly too few bands at point 25 0.00000 -1.00000 0.00000 Possibly too few bands at point 26 0.66667 -1.00000 0.66667 Possibly too few bands at point 27 0.66667 -0.33333 1.00000 Possibly too few bands at point 28 1.33333 -0.33333 1.66667 Possibly too few bands at point 29 0.50000 -0.16667 0.83333 Possibly too few bands at point 30 1.16667 -0.16667 1.50000 Possibly too few bands at point 31 -0.33333 -1.00000 0.00000 Possibly too few bands at point 32 0.33333 -1.00000 0.66667 Possibly too few bands at point 33 0.16667 0.16667 0.16667 Possibly too few bands at point 34 0.83333 0.16667 0.83333 Possibly too few bands at point 35 0.16667 -0.16667 -0.16667 Possibly too few bands at point 36 0.83333 -0.16667 0.50000 Possibly too few bands at point 37 0.16667 -0.16667 0.16667 Possibly too few bands at point 38 0.83333 -0.16667 0.83333 Possibly too few bands at point 39 -0.16667 0.16667 0.16667 Possibly too few bands at point 40 0.50000 0.16667 0.83333 Possibly too few bands at point 41 -0.16667 -0.16667 -0.16667 Possibly too few bands at point 42 0.50000 -0.16667 0.50000 Possibly too few bands at point 43 0.33333 0.33333 0.33333 Possibly too few bands at point 44 1.00000 0.33333 1.00000 Possibly too few bands at point 45 0.33333 -0.33333 -0.33333 Possibly too few bands at point 46 1.00000 -0.33333 0.33333 Possibly too few bands at point 47 0.33333 -0.33333 0.33333 Possibly too few bands at point 48 1.00000 -0.33333 1.00000 Possibly too few bands at point 49 -0.33333 0.33333 0.33333 Possibly too few bands at point 50 0.33333 0.33333 1.00000 Possibly too few bands at point 51 -0.33333 -0.33333 -0.33333 Possibly too few bands at point 52 0.33333 -0.33333 0.33333 Possibly too few bands at point 53 -0.50000 -0.50000 -0.50000 Possibly too few bands at point 54 0.16667 -0.50000 0.16667 Possibly too few bands at point 55 -0.50000 0.50000 0.50000 Possibly too few bands at point 56 0.16667 0.50000 1.16667 Possibly too few bands at point 57 0.00000 0.00000 -0.33333 Possibly too few bands at point 58 0.66667 -0.00000 0.33333 Possibly too few bands at point 59 0.33333 0.00000 0.00000 Possibly too few bands at point 60 1.00000 -0.00000 0.66667 Possibly too few bands at point 61 0.00000 -0.33333 0.00000 Possibly too few bands at point 62 0.66667 -0.33333 0.66667 Possibly too few bands at point 63 0.16667 0.50000 0.16667 Possibly too few bands at point 64 0.83333 0.50000 0.83333 Possibly too few bands at point 65 -0.16667 0.16667 -0.50000 Possibly too few bands at point 66 0.50000 0.16667 0.16667 Possibly too few bands at point 67 0.50000 0.16667 0.16667 Possibly too few bands at point 68 1.16667 0.16667 0.83333 Possibly too few bands at point 69 0.16667 -0.50000 -0.16667 Possibly too few bands at point 70 0.83333 -0.50000 0.50000 Possibly too few bands at point 71 -0.16667 -0.16667 0.50000 Possibly too few bands at point 72 0.50000 -0.16667 1.16667 Possibly too few bands at point 73 0.16667 -0.16667 -0.50000 Possibly too few bands at point 74 0.83333 -0.16667 0.16667 Possibly too few bands at point 75 0.16667 -0.50000 0.16667 Possibly too few bands at point 76 0.83333 -0.50000 0.83333 Possibly too few bands at point 77 -0.16667 0.50000 0.16667 Possibly too few bands at point 78 0.50000 0.50000 0.83333 Possibly too few bands at point 79 -0.16667 -0.50000 -0.16667 Possibly too few bands at point 80 0.50000 -0.50000 0.50000 Possibly too few bands at point 81 0.16667 -0.16667 0.50000 Possibly too few bands at point 82 0.83333 -0.16667 1.16667 Possibly too few bands at point 83 0.16667 0.16667 -0.50000 Possibly too few bands at point 84 0.83333 0.16667 0.16667 Possibly too few bands at point 85 -0.16667 -0.16667 -0.50000 Possibly too few bands at point 86 0.50000 -0.16667 0.16667 Possibly too few bands at point 87 -0.16667 0.16667 0.50000 Possibly too few bands at point 88 0.50000 0.16667 1.16667 Possibly too few bands at point 89 -0.66667 -0.33333 -0.66667 Possibly too few bands at point 90 0.00000 -0.33333 0.00000 Possibly too few bands at point 91 0.66667 -0.66667 0.33333 Possibly too few bands at point 92 1.33333 -0.66667 1.00000 Possibly too few bands at point 93 -0.33333 -0.66667 -0.66667 Possibly too few bands at point 94 0.33333 -0.66667 0.00000 Possibly too few bands at point 95 -0.66667 0.33333 0.66667 Possibly too few bands at point 96 0.00000 0.33333 1.33333 Possibly too few bands at point 97 0.66667 0.66667 -0.33333 Possibly too few bands at point 98 1.33333 0.66667 0.33333 Possibly too few bands at point 99 -0.66667 0.66667 0.33333 Possibly too few bands at point 100 0.00000 0.66667 1.00000 Possibly too few bands at point 101 -0.66667 0.33333 -0.66667 Possibly too few bands at point 102 0.00000 0.33333 0.00000 Possibly too few bands at point 103 0.66667 -0.33333 -0.66667 Possibly too few bands at point 104 1.33333 -0.33333 0.00000 Possibly too few bands at point 105 0.66667 0.33333 0.66667 Possibly too few bands at point 106 1.33333 0.33333 1.33333 Possibly too few bands at point 107 -0.66667 0.66667 -0.33333 Possibly too few bands at point 108 0.00000 0.66667 0.33333 Possibly too few bands at point 109 -0.66667 -0.66667 0.33333 Possibly too few bands at point 110 0.00000 -0.66667 1.00000 Possibly too few bands at point 111 0.66667 0.66667 0.33333 Possibly too few bands at point 112 1.33333 0.66667 1.00000 Possibly too few bands at point 113 0.66667 -0.66667 -0.33333 Possibly too few bands at point 114 1.33333 -0.66667 0.33333 Possibly too few bands at point 115 -0.50000 -0.16667 -0.50000 Possibly too few bands at point 116 0.16667 -0.16667 0.16667 Possibly too few bands at point 117 0.50000 -0.50000 0.16667 Possibly too few bands at point 118 1.16667 -0.50000 0.83333 Possibly too few bands at point 119 -0.16667 -0.50000 -0.50000 Possibly too few bands at point 120 0.50000 -0.50000 0.16667 Possibly too few bands at point 121 -0.50000 0.16667 0.50000 Possibly too few bands at point 122 0.16667 0.16667 1.16667 Possibly too few bands at point 123 0.50000 0.50000 -0.16667 Possibly too few bands at point 124 1.16667 0.50000 0.50000 Possibly too few bands at point 125 -0.50000 0.50000 0.16667 Possibly too few bands at point 126 0.16667 0.50000 0.83333 Possibly too few bands at point 127 -0.50000 0.16667 -0.50000 Possibly too few bands at point 128 0.16667 0.16667 0.16667 Possibly too few bands at point 129 0.50000 -0.16667 -0.50000 Possibly too few bands at point 130 1.16667 -0.16667 0.16667 Possibly too few bands at point 131 0.50000 0.16667 0.50000 Possibly too few bands at point 132 1.16667 0.16667 1.16667 Possibly too few bands at point 133 -0.50000 0.50000 -0.16667 Possibly too few bands at point 134 0.16667 0.50000 0.50000 Possibly too few bands at point 135 -0.50000 -0.50000 0.16667 Possibly too few bands at point 136 0.16667 -0.50000 0.83333 Possibly too few bands at point 137 0.50000 0.50000 0.16667 Possibly too few bands at point 138 1.16667 0.50000 0.83333 Possibly too few bands at point 139 0.50000 -0.50000 -0.16667 Possibly too few bands at point 140 1.16667 -0.50000 0.50000 Possibly too few bands at point 141 -0.33333 0.00000 -0.33333 Possibly too few bands at point 142 0.33333 -0.00000 0.33333 Possibly too few bands at point 143 0.33333 -0.33333 0.00000 Possibly too few bands at point 144 1.00000 -0.33333 0.66667 Possibly too few bands at point 145 0.00000 -0.33333 -0.33333 Possibly too few bands at point 146 0.66667 -0.33333 0.33333 Possibly too few bands at point 147 -0.33333 0.00000 0.33333 Possibly too few bands at point 148 0.33333 -0.00000 1.00000 Possibly too few bands at point 149 0.33333 0.33333 0.00000 Possibly too few bands at point 150 1.00000 0.33333 0.66667 Possibly too few bands at point 151 -0.33333 0.33333 0.00000 Possibly too few bands at point 152 0.33333 0.33333 0.66667 Possibly too few bands at point 153 0.00000 0.00000 -0.66667 Possibly too few bands at point 154 0.66667 -0.00000 0.00000 Possibly too few bands at point 155 0.66667 0.00000 0.00000 Possibly too few bands at point 156 1.33333 -0.00000 0.66667 Possibly too few bands at point 157 0.00000 -0.66667 0.00000 Possibly too few bands at point 158 0.66667 -0.66667 0.66667 Possibly too few bands at point 159 -0.83333 -0.16667 -0.83333 Possibly too few bands at point 160 -0.16667 -0.16667 -0.16667 Possibly too few bands at point 161 0.83333 -0.83333 0.16667 Possibly too few bands at point 162 1.50000 -0.83333 0.83333 Possibly too few bands at point 163 -0.16667 -0.83333 -0.83333 Possibly too few bands at point 164 0.50000 -0.83333 -0.16667 Possibly too few bands at point 165 -0.83333 0.16667 0.83333 Possibly too few bands at point 166 -0.16667 0.16667 1.50000 Possibly too few bands at point 167 0.83333 0.83333 -0.16667 Possibly too few bands at point 168 1.50000 0.83333 0.50000 Possibly too few bands at point 169 -0.83333 0.83333 0.16667 Possibly too few bands at point 170 -0.16667 0.83333 0.83333 Possibly too few bands at point 171 -0.83333 0.16667 -0.83333 Possibly too few bands at point 172 -0.16667 0.16667 -0.16667 Possibly too few bands at point 173 0.83333 -0.16667 -0.83333 Possibly too few bands at point 174 1.50000 -0.16667 -0.16667 Possibly too few bands at point 175 0.83333 0.16667 0.83333 Possibly too few bands at point 176 1.50000 0.16667 1.50000 Possibly too few bands at point 177 -0.83333 0.83333 -0.16667 Possibly too few bands at point 178 -0.16667 0.83333 0.50000 Possibly too few bands at point 179 -0.83333 -0.83333 0.16667 Possibly too few bands at point 180 -0.16667 -0.83333 0.83333 Possibly too few bands at point 181 0.83333 0.83333 0.16667 Possibly too few bands at point 182 1.50000 0.83333 0.83333 Possibly too few bands at point 183 0.83333 -0.83333 -0.16667 Possibly too few bands at point 184 1.50000 -0.83333 0.50000 Possibly too few bands at point 185 -0.66667 0.00000 -0.66667 Possibly too few bands at point 186 0.00000 -0.00000 0.00000 Possibly too few bands at point 187 0.66667 -0.66667 0.00000 Possibly too few bands at point 188 1.33333 -0.66667 0.66667 Possibly too few bands at point 189 0.00000 -0.66667 -0.66667 Possibly too few bands at point 190 0.66667 -0.66667 0.00000 Possibly too few bands at point 191 -0.66667 0.00000 0.66667 Possibly too few bands at point 192 0.00000 -0.00000 1.33333 Possibly too few bands at point 193 0.66667 0.66667 0.00000 Possibly too few bands at point 194 1.33333 0.66667 0.66667 Possibly too few bands at point 195 -0.66667 0.66667 0.00000 Possibly too few bands at point 196 0.00000 0.66667 0.66667 Possibly too few bands at point 197 0.00000 0.00000 1.00000 Possibly too few bands at point 198 0.66667 -0.00000 1.66667 Possibly too few bands at point 199 -0.66667 -0.33333 -1.00000 Possibly too few bands at point 200 0.00000 -0.33333 -0.33333 Possibly too few bands at point 201 1.00000 -0.66667 0.33333 Possibly too few bands at point 202 1.66667 -0.66667 1.00000 Possibly too few bands at point 203 -0.33333 -1.00000 -0.66667 Possibly too few bands at point 204 0.33333 -1.00000 0.00000 Possibly too few bands at point 205 -0.66667 0.33333 1.00000 Possibly too few bands at point 206 0.00000 0.33333 1.66667 Possibly too few bands at point 207 1.00000 0.66667 -0.33333 Possibly too few bands at point 208 1.66667 0.66667 0.33333 Possibly too few bands at point 209 0.33333 -1.00000 0.66667 Possibly too few bands at point 210 1.00000 -1.00000 1.33333 Possibly too few bands at point 211 -1.00000 -0.66667 -0.33333 Possibly too few bands at point 212 -0.33333 -0.66667 0.33333 Possibly too few bands at point 213 -1.00000 0.66667 0.33333 Possibly too few bands at point 214 -0.33333 0.66667 1.00000 Possibly too few bands at point 215 0.66667 0.33333 -1.00000 Possibly too few bands at point 216 1.33333 0.33333 -0.33333 Possibly too few bands at point 217 -0.33333 1.00000 0.66667 Possibly too few bands at point 218 0.33333 1.00000 1.33333 Possibly too few bands at point 219 0.33333 1.00000 -0.66667 Possibly too few bands at point 220 1.00000 1.00000 0.00000 Possibly too few bands at point 221 -0.50000 -0.16667 -0.83333 Possibly too few bands at point 222 0.16667 -0.16667 -0.16667 Possibly too few bands at point 223 0.83333 -0.50000 0.16667 Possibly too few bands at point 224 1.50000 -0.50000 0.83333 Possibly too few bands at point 225 -0.16667 -0.83333 -0.50000 Possibly too few bands at point 226 0.50000 -0.83333 0.16667 Possibly too few bands at point 227 -0.50000 0.16667 0.83333 Possibly too few bands at point 228 0.16667 0.16667 1.50000 Possibly too few bands at point 229 0.83333 0.50000 -0.16667 Possibly too few bands at point 230 1.50000 0.50000 0.50000 Possibly too few bands at point 231 0.16667 -0.83333 0.50000 Possibly too few bands at point 232 0.83333 -0.83333 1.16667 Possibly too few bands at point 233 -0.83333 -0.50000 -0.16667 Possibly too few bands at point 234 -0.16667 -0.50000 0.50000 Possibly too few bands at point 235 -0.83333 0.50000 0.16667 Possibly too few bands at point 236 -0.16667 0.50000 0.83333 Possibly too few bands at point 237 0.50000 0.16667 -0.83333 Possibly too few bands at point 238 1.16667 0.16667 -0.16667 Possibly too few bands at point 239 -0.16667 0.83333 0.50000 Possibly too few bands at point 240 0.50000 0.83333 1.16667 Possibly too few bands at point 241 0.16667 0.83333 -0.50000 Possibly too few bands at point 242 0.83333 0.83333 0.16667 Possibly too few bands at point 243 0.33333 -1.00000 0.00000 Possibly too few bands at point 244 1.00000 -1.00000 0.66667 Possibly too few bands at point 245 0.00000 0.33333 1.00000 Possibly too few bands at point 246 0.66667 0.33333 1.66667 Possibly too few bands at point 247 -1.00000 0.00000 0.33333 Possibly too few bands at point 248 -0.33333 -0.00000 1.00000 Possibly too few bands at point 249 0.00000 -0.33333 -1.00000 Possibly too few bands at point 250 0.66667 -0.33333 -0.33333 Possibly too few bands at point 251 1.00000 0.00000 -0.33333 Possibly too few bands at point 252 1.66667 -0.00000 0.33333 bravais-lattice index = 2 lattice parameter (alat) = 8.2370 a.u. unit-cell volume = 139.7163 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 60.0000 Ry charge density cut-off = 240.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 8.23700 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 alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.6666667 -0.0000000 0.6666667 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 412.4674 ( 2198 G-vectors) FFT grid: ( 30, 30, 30) number of k points= 252 Methfessel-Paxton smearing, width (Ry)= 0.0200 PseudoPot. # 1 for Si read from file: ../../pp/Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for C read from file: ../../pp/C.UPF MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 461 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, C_s (m) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' To be done Representation 3 1 modes -A' To be done Representation 4 1 modes -A' To be done Representation 5 1 modes -A'' To be done Representation 6 1 modes -A'' To be done Alpha used in Ewald sum = 2.5000 PHONON : 0m59.63s CPU 1m 0.50s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 61.5 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.854E-05 iter # 2 total cpu time : 62.9 secs av.it.: 8.8 thresh= 6.208E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.435E-05 iter # 3 total cpu time : 64.1 secs av.it.: 8.2 thresh= 4.935E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.767E-07 iter # 4 total cpu time : 65.4 secs av.it.: 8.5 thresh= 4.203E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.190E-08 iter # 5 total cpu time : 66.7 secs av.it.: 8.5 thresh= 1.091E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.134E-10 iter # 6 total cpu time : 68.0 secs av.it.: 8.5 thresh= 2.671E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.741E-12 iter # 7 total cpu time : 69.3 secs av.it.: 8.7 thresh= 2.396E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.118E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 70.7 secs av.it.: 5.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.416E-06 iter # 2 total cpu time : 73.1 secs av.it.: 9.1 thresh= 2.901E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.232E-06 iter # 3 total cpu time : 75.4 secs av.it.: 8.6 thresh= 2.287E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.281E-07 iter # 4 total cpu time : 77.6 secs av.it.: 8.2 thresh= 4.776E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.287E-09 iter # 5 total cpu time : 79.8 secs av.it.: 8.6 thresh= 4.782E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.125E-10 iter # 6 total cpu time : 82.1 secs av.it.: 8.5 thresh= 1.458E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.080E-11 iter # 7 total cpu time : 84.4 secs av.it.: 8.7 thresh= 3.286E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.207E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 86.2 secs av.it.: 6.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.718E-05 iter # 2 total cpu time : 88.7 secs av.it.: 8.8 thresh= 6.097E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.222E-05 iter # 3 total cpu time : 91.0 secs av.it.: 8.3 thresh= 4.714E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.882E-07 iter # 4 total cpu time : 93.4 secs av.it.: 8.4 thresh= 6.987E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.747E-09 iter # 5 total cpu time : 95.8 secs av.it.: 8.6 thresh= 9.873E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.266E-10 iter # 6 total cpu time : 98.2 secs av.it.: 8.5 thresh= 2.503E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.781E-12 iter # 7 total cpu time : 100.7 secs av.it.: 8.7 thresh= 2.404E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.838E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 102.6 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.766E-05 iter # 2 total cpu time : 105.2 secs av.it.: 9.0 thresh= 4.202E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.277E-05 iter # 3 total cpu time : 107.6 secs av.it.: 8.3 thresh= 4.772E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.631E-07 iter # 4 total cpu time : 110.0 secs av.it.: 8.4 thresh= 4.038E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.593E-09 iter # 5 total cpu time : 112.3 secs av.it.: 8.3 thresh= 5.092E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.521E-10 iter # 6 total cpu time : 114.8 secs av.it.: 8.6 thresh= 1.233E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.296E-11 iter # 7 total cpu time : 117.2 secs av.it.: 8.6 thresh= 3.600E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.079E-14 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 118.9 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.691E-07 iter # 2 total cpu time : 121.4 secs av.it.: 8.8 thresh= 8.180E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.950E-08 iter # 3 total cpu time : 123.9 secs av.it.: 8.7 thresh= 1.717E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.570E-10 iter # 4 total cpu time : 126.2 secs av.it.: 8.3 thresh= 1.603E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.969E-12 iter # 5 total cpu time : 128.6 secs av.it.: 8.3 thresh= 1.723E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.727E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 130.5 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.975E-06 iter # 2 total cpu time : 133.0 secs av.it.: 8.9 thresh= 2.444E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.032E-07 iter # 3 total cpu time : 135.5 secs av.it.: 8.6 thresh= 5.506E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.771E-10 iter # 4 total cpu time : 137.9 secs av.it.: 8.6 thresh= 1.331E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.315E-12 iter # 5 total cpu time : 140.2 secs av.it.: 8.1 thresh= 2.513E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.652E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.666666667 0.000000000 0.666666667 2 -0.666666667 0.000000000 -0.666666667 3 0.666666667 -0.666666667 0.000000000 4 0.000000000 -0.666666667 0.666666667 5 0.000000000 -0.666666667 -0.666666667 6 -0.666666667 0.000000000 0.666666667 7 0.666666667 0.666666667 0.000000000 8 -0.666666667 -0.666666667 0.000000000 9 -0.666666667 0.666666667 0.000000000 10 0.666666667 0.000000000 -0.666666667 11 0.000000000 0.666666667 0.666666667 12 0.000000000 0.666666667 -0.666666667 Diagonalizing the dynamical matrix q = ( 0.666666667 -0.000000000 0.666666667 ) ************************************************************************** freq ( 1) = 10.086378 [THz] = 336.445340 [cm-1] freq ( 2) = 13.796465 [THz] = 460.200536 [cm-1] freq ( 3) = 15.873873 [THz] = 529.495400 [cm-1] freq ( 4) = 21.902412 [THz] = 730.585840 [cm-1] freq ( 5) = 22.151398 [THz] = 738.891097 [cm-1] freq ( 6) = 25.021513 [THz] = 834.627823 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1 - 1) = 336.4 [cm-1] --> A'' freq ( 2 - 2) = 460.2 [cm-1] --> A' freq ( 3 - 3) = 529.5 [cm-1] --> A' freq ( 4 - 4) = 730.6 [cm-1] --> A'' freq ( 5 - 5) = 738.9 [cm-1] --> A' freq ( 6 - 6) = 834.6 [cm-1] --> A' init_run : 0.10s CPU 0.10s WALL ( 3 calls) electrons : 6.98s CPU 7.06s WALL ( 3 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 3 calls) potinit : 0.01s CPU 0.01s WALL ( 3 calls) Called by electrons: c_bands : 6.97s CPU 7.05s WALL ( 3 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 4 calls) Called by c_bands: init_us_2 : 0.92s CPU 0.79s WALL ( 11420 calls) cegterg : 5.33s CPU 5.39s WALL ( 514 calls) Called by sum_band: Called by *egterg: h_psi : 6.02s CPU 6.10s WALL ( 6380 calls) g_psi : 0.02s CPU 0.04s WALL ( 5352 calls) cdiaghg : 0.23s CPU 0.24s WALL ( 5866 calls) Called by h_psi: add_vuspsi : 1.54s CPU 1.47s WALL ( 101524 calls) General routines calbec : 4.25s CPU 4.08s WALL ( 205982 calls) fft : 0.13s CPU 0.13s WALL ( 454 calls) ffts : 0.38s CPU 0.38s WALL ( 1874 calls) fftw : 117.70s CPU 114.73s WALL ( 864738 calls) davcio : 0.31s CPU 0.42s WALL ( 48733 calls) Parallel routines fft_scatter : 22.26s CPU 24.02s WALL ( 867066 calls) PHONON : 2m18.05s CPU 2m20.27s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 4 calls) phq_init : 0.26s CPU 0.27s WALL ( 4 calls) phq_init : 0.26s CPU 0.27s WALL ( 4 calls) init_vloc : 0.01s CPU 0.01s WALL ( 4 calls) init_us_1 : 0.04s CPU 0.04s WALL ( 4 calls) DYNAMICAL MATRIX: dynmat0 : 0.09s CPU 0.09s WALL ( 4 calls) phqscf : 130.18s CPU 132.30s WALL ( 4 calls) dynmatrix : 0.00s CPU 0.01s WALL ( 4 calls) phqscf : 130.18s CPU 132.30s WALL ( 4 calls) solve_linter : 129.86s CPU 131.97s WALL ( 18 calls) drhodv : 0.29s CPU 0.31s WALL ( 18 calls) dynmat0 : 0.09s CPU 0.09s WALL ( 4 calls) dynmat_us : 0.08s CPU 0.08s WALL ( 4 calls) d2ionq : 0.01s CPU 0.01s WALL ( 4 calls) dynmat_us : 0.08s CPU 0.08s WALL ( 4 calls) phqscf : 130.18s CPU 132.30s WALL ( 4 calls) solve_linter : 129.86s CPU 131.97s WALL ( 18 calls) solve_linter : 129.86s CPU 131.97s WALL ( 18 calls) dvqpsi_us : 2.26s CPU 2.29s WALL ( 1638 calls) ortho : 0.33s CPU 0.33s WALL ( 9626 calls) cgsolve : 104.48s CPU 106.05s WALL ( 9626 calls) incdrhoscf : 11.17s CPU 11.37s WALL ( 9626 calls) vpsifft : 9.41s CPU 9.59s WALL ( 7988 calls) dv_of_drho : 0.13s CPU 0.13s WALL ( 130 calls) mix_pot : 0.07s CPU 0.09s WALL ( 105 calls) ef_shift : 0.01s CPU 0.01s WALL ( 10 calls) localdos : 0.03s CPU 0.03s WALL ( 2 calls) psymdvscf : 0.78s CPU 0.78s WALL ( 105 calls) dvqpsi_us : 2.26s CPU 2.29s WALL ( 1638 calls) dvqpsi_us_on : 0.09s CPU 0.07s WALL ( 1638 calls) cgsolve : 104.48s CPU 106.05s WALL ( 9626 calls) ch_psi : 102.49s CPU 103.92s WALL ( 95144 calls) ch_psi : 102.49s CPU 103.92s WALL ( 95144 calls) h_psiq : 97.33s CPU 98.82s WALL ( 95144 calls) last : 4.94s CPU 4.80s WALL ( 95144 calls) h_psiq : 97.33s CPU 98.82s WALL ( 95144 calls) firstfft : 46.14s CPU 42.67s WALL ( 327209 calls) secondfft : 46.18s CPU 48.49s WALL ( 327209 calls) add_vuspsi : 1.54s CPU 1.47s WALL ( 101524 calls) incdrhoscf : 11.17s CPU 11.37s WALL ( 9626 calls) General routines calbec : 4.25s CPU 4.08s WALL ( 205982 calls) fft : 0.13s CPU 0.13s WALL ( 454 calls) ffts : 0.38s CPU 0.38s WALL ( 1874 calls) fftw : 117.70s CPU 114.73s WALL ( 864738 calls) davcio : 0.31s CPU 0.42s WALL ( 48733 calls) write_rec : 0.09s CPU 0.11s WALL ( 123 calls) PHONON : 2m18.05s CPU 2m20.27s WALL This run was terminated on: 12:15: 6 1Mar2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=