Program PHONON v.6.0 starts on 5Feb2017 at 21: 6:56 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 Serial multi-threaded version, running on 1 processor cores 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW 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 ( 8801 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: ./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: ./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 : 0.49s CPU 0.68s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -3.4333E-18 -9.6296E-35 Pert. # 2: Fermi energy shift (Ry) = 1.4745E-17 6.4198E-35 Pert. # 3: Fermi energy shift (Ry) = 3.6140E-19 -1.6049E-35 iter # 1 total cpu time : 2.4 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.177E-07 Pert. # 1: Fermi energy shift (Ry) = -1.3774E-17 -3.5265E-38 Pert. # 2: Fermi energy shift (Ry) = 1.3227E-17 -1.0971E-37 Pert. # 3: Fermi energy shift (Ry) = -9.0350E-19 1.0188E-37 iter # 2 total cpu time : 4.9 secs av.it.: 10.6 thresh= 6.463E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.085E-09 Pert. # 1: Fermi energy shift (Ry) = -9.0937E-18 -1.9592E-39 Pert. # 2: Fermi energy shift (Ry) = -1.4095E-17 3.9183E-39 Pert. # 3: Fermi energy shift (Ry) = 5.0596E-19 7.8366E-39 iter # 3 total cpu time : 7.4 secs av.it.: 10.4 thresh= 7.131E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.405E-11 Pert. # 1: Fermi energy shift (Ry) = -7.3274E-18 9.7958E-40 Pert. # 2: Fermi energy shift (Ry) = -7.2280E-19 3.9183E-39 Pert. # 3: Fermi energy shift (Ry) = 5.6017E-18 9.7958E-40 iter # 4 total cpu time : 9.8 secs av.it.: 10.1 thresh= 3.748E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.602E-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) = -7.5171E-18 3.2099E-35 Pert. # 2: Fermi energy shift (Ry) = 2.3130E-18 5.6173E-35 Pert. # 3: Fermi energy shift (Ry) = 3.2526E-18 8.4259E-35 iter # 1 total cpu time : 11.4 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.904E-08 Pert. # 1: Fermi energy shift (Ry) = -5.7824E-18 -1.9592E-38 Pert. # 2: Fermi energy shift (Ry) = 1.7347E-18 -2.7428E-38 Pert. # 3: Fermi energy shift (Ry) = 3.1080E-18 3.9183E-39 iter # 2 total cpu time : 13.9 secs av.it.: 10.3 thresh= 1.380E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.003E-10 Pert. # 1: Fermi energy shift (Ry) = -5.2042E-18 9.7958E-39 Pert. # 2: Fermi energy shift (Ry) = -5.7824E-18 -7.8366E-39 Pert. # 3: Fermi energy shift (Ry) = 9.3964E-18 -4.7020E-38 iter # 3 total cpu time : 16.3 secs av.it.: 10.1 thresh= 1.415E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.555E-11 Pert. # 1: Fermi energy shift (Ry) = 1.7347E-18 -2.9387E-39 Pert. # 2: Fermi energy shift (Ry) = 1.7347E-18 -5.3877E-39 Pert. # 3: Fermi energy shift (Ry) = 5.9993E-18 -1.1020E-39 iter # 4 total cpu time : 18.7 secs av.it.: 9.9 thresh= 3.943E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.174E-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) = 0.311345 [THz] = 10.385348 [cm-1] freq ( 2) = 0.311345 [THz] = 10.385348 [cm-1] freq ( 3) = 0.311345 [THz] = 10.385348 [cm-1] freq ( 4) = 22.805681 [THz] = 760.715620 [cm-1] freq ( 5) = 22.805681 [THz] = 760.715620 [cm-1] freq ( 6) = 22.805681 [THz] = 760.715620 [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 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW 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: ./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: ./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) Estimated max dynamical RAM per process > 3.50MB 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 6.7 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 -0.33333 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 ( 8801 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: ./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: ./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 : 25.04s CPU 25.96s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 27.9 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.390E-04 iter # 2 total cpu time : 30.3 secs av.it.: 8.2 thresh= 2.095E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.543E-03 iter # 3 total cpu time : 32.4 secs av.it.: 7.1 thresh= 3.928E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.698E-07 iter # 4 total cpu time : 34.8 secs av.it.: 8.5 thresh= 9.848E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.803E-08 iter # 5 total cpu time : 37.1 secs av.it.: 7.9 thresh= 2.967E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.829E-10 iter # 6 total cpu time : 39.4 secs av.it.: 8.0 thresh= 2.198E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.550E-11 iter # 7 total cpu time : 41.6 secs av.it.: 7.8 thresh= 5.958E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.149E-12 iter # 8 total cpu time : 43.8 secs av.it.: 7.4 thresh= 3.025E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.430E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 45.7 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.004E-04 iter # 2 total cpu time : 48.1 secs av.it.: 8.2 thresh= 1.416E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.964E-04 iter # 3 total cpu time : 50.2 secs av.it.: 7.2 thresh= 2.639E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.625E-07 iter # 4 total cpu time : 52.6 secs av.it.: 8.6 thresh= 4.031E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.574E-08 iter # 5 total cpu time : 55.0 secs av.it.: 8.3 thresh= 1.255E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.911E-11 iter # 6 total cpu time : 57.5 secs av.it.: 8.5 thresh= 7.688E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.201E-12 iter # 7 total cpu time : 59.9 secs av.it.: 8.6 thresh= 2.864E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.378E-11 iter # 8 total cpu time : 62.0 secs av.it.: 7.2 thresh= 4.877E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.693E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 65.8 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.157E-06 iter # 2 total cpu time : 71.3 secs av.it.: 9.9 thresh= 1.076E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.519E-08 iter # 3 total cpu time : 76.6 secs av.it.: 9.7 thresh= 1.587E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.595E-11 iter # 4 total cpu time : 81.7 secs av.it.: 9.4 thresh= 5.996E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.464E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 85.2 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.943E-08 iter # 2 total cpu time : 90.5 secs av.it.: 9.8 thresh= 2.818E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.389E-09 iter # 3 total cpu time : 95.9 secs av.it.: 9.8 thresh= 3.727E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.587E-11 iter # 4 total cpu time : 101.0 secs av.it.: 9.3 thresh= 7.475E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.891E-12 iter # 5 total cpu time : 106.1 secs av.it.: 9.1 thresh= 1.375E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.412E-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) = 6.988298 [THz] = 233.104514 [cm-1] freq ( 2) = 6.988298 [THz] = 233.104514 [cm-1] freq ( 3) = 14.966044 [THz] = 499.213491 [cm-1] freq ( 4) = 22.462411 [THz] = 749.265382 [cm-1] freq ( 5) = 22.462411 [THz] = 749.265382 [cm-1] freq ( 6) = 26.041204 [THz] = 868.641049 [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 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW 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: ./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: ./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) Estimated max dynamical RAM per process > 3.50MB 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 15.8 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 ( 8801 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: ./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: ./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 : 1m53.59s CPU 1m55.60s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 118.3 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.486E-04 iter # 2 total cpu time : 121.5 secs av.it.: 8.3 thresh= 1.577E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.865E-04 iter # 3 total cpu time : 124.4 secs av.it.: 7.3 thresh= 2.620E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.087E-06 iter # 4 total cpu time : 127.7 secs av.it.: 8.5 thresh= 1.043E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.226E-08 iter # 5 total cpu time : 130.9 secs av.it.: 7.9 thresh= 2.688E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.650E-11 iter # 6 total cpu time : 134.2 secs av.it.: 8.5 thresh= 5.147E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.202E-12 iter # 7 total cpu time : 137.3 secs av.it.: 8.1 thresh= 1.096E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.379E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 139.9 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.080E-04 iter # 2 total cpu time : 143.2 secs av.it.: 8.4 thresh= 1.039E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.208E-04 iter # 3 total cpu time : 146.1 secs av.it.: 7.4 thresh= 1.791E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.021E-07 iter # 4 total cpu time : 149.2 secs av.it.: 7.7 thresh= 3.195E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.413E-09 iter # 5 total cpu time : 152.5 secs av.it.: 8.4 thresh= 4.912E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.356E-11 iter # 6 total cpu time : 155.8 secs av.it.: 8.5 thresh= 9.141E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.483E-12 iter # 7 total cpu time : 159.0 secs av.it.: 8.2 thresh= 1.576E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.139E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 161.6 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.806E-06 iter # 2 total cpu time : 165.0 secs av.it.: 8.8 thresh= 2.794E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.846E-07 iter # 3 total cpu time : 168.3 secs av.it.: 8.5 thresh= 6.961E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.070E-10 iter # 4 total cpu time : 171.6 secs av.it.: 8.6 thresh= 1.439E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.725E-12 iter # 5 total cpu time : 174.7 secs av.it.: 8.1 thresh= 2.779E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.308E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 177.1 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.000E-06 iter # 2 total cpu time : 180.4 secs av.it.: 8.7 thresh= 1.000E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.459E-08 iter # 3 total cpu time : 183.7 secs av.it.: 8.6 thresh= 2.337E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.120E-10 iter # 4 total cpu time : 187.0 secs av.it.: 8.3 thresh= 1.766E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.999E-12 iter # 5 total cpu time : 190.2 secs av.it.: 8.4 thresh= 1.732E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.681E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 192.5 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.000E-06 iter # 2 total cpu time : 195.9 secs av.it.: 8.7 thresh= 1.000E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.459E-08 iter # 3 total cpu time : 199.2 secs av.it.: 8.6 thresh= 2.337E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.119E-10 iter # 4 total cpu time : 202.4 secs av.it.: 8.3 thresh= 1.766E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.999E-12 iter # 5 total cpu time : 205.6 secs av.it.: 8.4 thresh= 1.732E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.674E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 208.2 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.807E-06 iter # 2 total cpu time : 211.6 secs av.it.: 8.8 thresh= 2.794E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.847E-07 iter # 3 total cpu time : 214.9 secs av.it.: 8.5 thresh= 6.962E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.071E-10 iter # 4 total cpu time : 218.2 secs av.it.: 8.6 thresh= 1.439E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.726E-12 iter # 5 total cpu time : 221.3 secs av.it.: 8.1 thresh= 2.780E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.328E-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) = 9.744077 [THz] = 325.027413 [cm-1] freq ( 2) = 9.744077 [THz] = 325.027413 [cm-1] freq ( 3) = 15.077909 [THz] = 502.944902 [cm-1] freq ( 4) = 22.339302 [THz] = 745.158919 [cm-1] freq ( 5) = 22.339302 [THz] = 745.158919 [cm-1] freq ( 6) = 26.067278 [THz] = 869.510802 [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 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW 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: ./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: ./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) Estimated max dynamical RAM per process > 3.50MB 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 30.8 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 ( 8801 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: ./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: ./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 : 3m53.43s CPU 3m56.89s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 241.3 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.385E-05 iter # 2 total cpu time : 246.9 secs av.it.: 8.8 thresh= 6.622E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.771E-05 iter # 3 total cpu time : 252.1 secs av.it.: 8.2 thresh= 5.264E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.011E-07 iter # 4 total cpu time : 257.6 secs av.it.: 8.4 thresh= 4.484E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-08 iter # 5 total cpu time : 263.0 secs av.it.: 8.5 thresh= 1.164E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.114E-10 iter # 6 total cpu time : 268.4 secs av.it.: 8.5 thresh= 2.848E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.548E-12 iter # 7 total cpu time : 273.8 secs av.it.: 8.6 thresh= 2.559E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.555E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 278.0 secs av.it.: 5.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.576E-06 iter # 2 total cpu time : 283.7 secs av.it.: 9.0 thresh= 3.095E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.954E-06 iter # 3 total cpu time : 289.1 secs av.it.: 8.5 thresh= 2.440E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.595E-07 iter # 4 total cpu time : 294.3 secs av.it.: 8.1 thresh= 5.094E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.599E-09 iter # 5 total cpu time : 299.8 secs av.it.: 8.5 thresh= 5.098E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.419E-10 iter # 6 total cpu time : 305.2 secs av.it.: 8.4 thresh= 1.555E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.228E-11 iter # 7 total cpu time : 310.7 secs av.it.: 8.6 thresh= 3.505E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.768E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 315.2 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.230E-05 iter # 2 total cpu time : 320.7 secs av.it.: 8.8 thresh= 6.504E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.528E-05 iter # 3 total cpu time : 326.0 secs av.it.: 8.2 thresh= 5.028E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.556E-07 iter # 4 total cpu time : 331.4 secs av.it.: 8.4 thresh= 7.454E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.110E-08 iter # 5 total cpu time : 336.8 secs av.it.: 8.5 thresh= 1.054E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.133E-10 iter # 6 total cpu time : 342.2 secs av.it.: 8.5 thresh= 2.671E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.575E-12 iter # 7 total cpu time : 347.7 secs av.it.: 8.6 thresh= 2.564E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.368E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 351.9 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.009E-05 iter # 2 total cpu time : 357.5 secs av.it.: 9.0 thresh= 4.482E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.591E-05 iter # 3 total cpu time : 362.8 secs av.it.: 8.2 thresh= 5.090E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.854E-07 iter # 4 total cpu time : 368.1 secs av.it.: 8.3 thresh= 4.306E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.950E-09 iter # 5 total cpu time : 373.4 secs av.it.: 8.2 thresh= 5.431E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.732E-10 iter # 6 total cpu time : 378.9 secs av.it.: 8.6 thresh= 1.316E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.475E-11 iter # 7 total cpu time : 384.4 secs av.it.: 8.6 thresh= 3.840E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.032E-13 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 388.2 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.613E-07 iter # 2 total cpu time : 393.8 secs av.it.: 8.8 thresh= 8.725E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.356E-08 iter # 3 total cpu time : 399.3 secs av.it.: 8.6 thresh= 1.832E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.924E-10 iter # 4 total cpu time : 404.6 secs av.it.: 8.3 thresh= 1.710E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.377E-12 iter # 5 total cpu time : 409.9 secs av.it.: 8.2 thresh= 1.838E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.488E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 414.1 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.798E-06 iter # 2 total cpu time : 419.7 secs av.it.: 8.8 thresh= 2.607E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.449E-07 iter # 3 total cpu time : 425.2 secs av.it.: 8.6 thresh= 5.873E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.021E-10 iter # 4 total cpu time : 430.6 secs av.it.: 8.5 thresh= 1.422E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.209E-12 iter # 5 total cpu time : 435.8 secs av.it.: 8.1 thresh= 2.685E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.628E-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) = 10.086388 [THz] = 336.445699 [cm-1] freq ( 2) = 13.796467 [THz] = 460.200600 [cm-1] freq ( 3) = 15.873866 [THz] = 529.495186 [cm-1] freq ( 4) = 21.902454 [THz] = 730.587210 [cm-1] freq ( 5) = 22.151401 [THz] = 738.891193 [cm-1] freq ( 6) = 25.021505 [THz] = 834.627581 [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 : 0.46s CPU 0.46s WALL ( 3 calls) electrons : 29.69s CPU 30.13s WALL ( 3 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 3 calls) potinit : 0.02s CPU 0.02s WALL ( 3 calls) Called by electrons: c_bands : 29.69s CPU 30.13s WALL ( 3 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 4 calls) Called by c_bands: init_us_2 : 3.28s CPU 3.42s WALL ( 11420 calls) cegterg : 22.57s CPU 22.69s WALL ( 514 calls) Called by sum_band: Called by *egterg: h_psi : 326.58s CPU 328.39s WALL ( 100947 calls) g_psi : 0.20s CPU 0.20s WALL ( 5352 calls) cdiaghg : 0.33s CPU 0.32s WALL ( 5866 calls) Called by h_psi: h_psi:pot : 325.31s CPU 327.07s WALL ( 100947 calls) h_psi:calbec : 5.92s CPU 5.76s WALL ( 100947 calls) vloc_psi : 312.41s CPU 314.26s WALL ( 100947 calls) add_vuspsi : 6.82s CPU 6.73s WALL ( 100947 calls) General routines calbec : 11.47s CPU 11.29s WALL ( 204828 calls) fft : 0.28s CPU 0.29s WALL ( 454 calls) ffts : 1.11s CPU 1.13s WALL ( 1874 calls) fftw : 344.16s CPU 346.61s WALL ( 860424 calls) davcio : 1.17s CPU 1.47s WALL ( 48749 calls) PHONON : 7m10.53s CPU 7m15.90s WALL INITIALIZATION: phq_setup : 0.03s CPU 0.06s WALL ( 4 calls) phq_init : 1.23s CPU 1.25s WALL ( 4 calls) phq_init : 1.23s CPU 1.25s WALL ( 4 calls) init_vloc : 0.01s CPU 0.01s WALL ( 4 calls) init_us_1 : 0.19s CPU 0.19s WALL ( 4 calls) DYNAMICAL MATRIX: dynmat0 : 0.42s CPU 0.43s WALL ( 4 calls) phqscf : 398.59s CPU 403.15s WALL ( 4 calls) dynmatrix : 0.00s CPU 0.01s WALL ( 4 calls) phqscf : 398.59s CPU 403.15s WALL ( 4 calls) solve_linter : 397.58s CPU 401.89s WALL ( 18 calls) drhodv : 1.00s CPU 1.05s WALL ( 18 calls) dynmat0 : 0.42s CPU 0.43s WALL ( 4 calls) dynmat_us : 0.38s CPU 0.38s WALL ( 4 calls) d2ionq : 0.04s CPU 0.04s WALL ( 4 calls) dynmat_us : 0.38s CPU 0.38s WALL ( 4 calls) phqscf : 398.59s CPU 403.15s WALL ( 4 calls) solve_linter : 397.58s CPU 401.89s WALL ( 18 calls) solve_linter : 397.58s CPU 401.89s WALL ( 18 calls) dvqpsi_us : 7.33s CPU 7.38s WALL ( 1638 calls) ortho : 0.86s CPU 0.87s WALL ( 9626 calls) cgsolve : 321.22s CPU 323.18s WALL ( 9626 calls) incdrhoscf : 34.28s CPU 34.91s WALL ( 9626 calls) vpsifft : 28.06s CPU 28.37s WALL ( 7988 calls) dv_of_drho : 0.28s CPU 0.28s WALL ( 130 calls) mix_pot : 0.13s CPU 0.37s WALL ( 105 calls) ef_shift : 0.03s CPU 0.10s WALL ( 10 calls) localdos : 0.11s CPU 0.11s WALL ( 2 calls) symdvscf : 0.92s CPU 0.92s WALL ( 105 calls) dvqpsi_us : 7.33s CPU 7.38s WALL ( 1638 calls) dvqpsi_us_on : 0.33s CPU 0.33s WALL ( 1638 calls) cgsolve : 321.22s CPU 323.18s WALL ( 9626 calls) ch_psi : 315.43s CPU 317.42s WALL ( 94567 calls) ch_psi : 315.43s CPU 317.42s WALL ( 94567 calls) h_psi : 326.58s CPU 328.39s WALL ( 100947 calls) last : 13.60s CPU 13.56s WALL ( 94567 calls) h_psi : 326.58s CPU 328.39s WALL ( 100947 calls) add_vuspsi : 6.82s CPU 6.73s WALL ( 100947 calls) incdrhoscf : 34.28s CPU 34.91s WALL ( 9626 calls) General routines calbec : 11.47s CPU 11.29s WALL ( 204828 calls) fft : 0.28s CPU 0.29s WALL ( 454 calls) ffts : 1.11s CPU 1.13s WALL ( 1874 calls) fftw : 344.16s CPU 346.61s WALL ( 860424 calls) davcio : 1.17s CPU 1.47s WALL ( 48749 calls) write_rec : 0.06s CPU 0.98s WALL ( 123 calls) PHONON : 7m10.53s CPU 7m15.90s WALL This run was terminated on: 21:14:12 5Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=