Program PHONON v.6.5 starts on 13Aug2020 at 11: 8:59 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 & OpenMP), running on 256 processor cores Number of MPI processes: 16 Threads/MPI process: 16 MPI processes distributed on 4 nodes K-points division: npool = 16 Fft bands division: nmany = 1 Reading xml data from directory: ./sic.save/ IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 379 379 121 9741 9741 1761 Reading collected, re-writing distributed wavefunctions Dynamical matrices for ( 3, 3, 2) uniform grid of q-points ( 6 q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 0.000000000 0.000000000 -0.304720414 3 0.000000000 0.384900179 0.000000000 4 0.000000000 0.384900179 -0.304720414 5 0.333333333 0.577350269 0.000000000 6 0.333333333 0.577350269 -0.304720414 Eigenvectors exchange needed 1 3 Eigenvectors exchange needed 3 4 Eigenvectors exchange needed 5 9 Eigenvectors exchange needed 5 10 Eigenvectors exchange needed 6 9 Eigenvectors exchange needed 7 10 Eigenvectors exchange needed 9 11 Eigenvectors exchange needed 9 12 Eigenvectors exchange needed 10 11 Eigenvectors exchange needed 11 12 Calculation of q = 0.0000000 0.0000000 0.0000000 Phonons for SiC bravais-lattice index = 4 lattice parameter (alat) = 5.8464 a.u. unit-cell volume = 283.9711 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 160.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.84644 celldm(2)= 0.00000 celldm(3)= 1.64085 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 1.6408 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 0.6094 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Si 28.0855 tau( 1) = ( 0.50000 0.28867 1.64012 ) 2 Si 28.0855 tau( 2) = ( -0.00000 0.57735 0.81970 ) 3 C 12.0108 tau( 3) = ( 0.50000 0.28867 0.61604 ) 4 C 12.0108 tau( 4) = ( -0.00000 0.57735 1.43647 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 13 Sym.Ops. (with q -> -q+G ) G cutoff = 138.5299 ( 9741 G-vectors) FFT grid: ( 24, 24, 40) number of k points= 21 PseudoPot. # 1 for Si read from file: ./Si_ONCV_PBE-1.2.upf MD5 check sum: 7f029a58b69e3aa87b46a36c608bf45e Pseudo is Norm-conserving, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 PseudoPot. # 2 for C read from file: ./C_ONCV_PBE-1.2.upf MD5 check sum: 1a5f83a7b1f58d24996abe00ed223ac6 Pseudo is Norm-conserving, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Mode symmetry, C_6v (6mm) point group: Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 8 irreducible representations Representation 1 1 modes -A_1 To be done Representation 2 1 modes -A_1 To be done Representation 3 1 modes -B_1 To be done Representation 4 1 modes -B_1 To be done Representation 5 2 modes -E_1 To be done Representation 6 2 modes -E_1 To be done Representation 7 2 modes -E_2 To be done Representation 8 2 modes -E_2 To be done Alpha used in Ewald sum = 1.6000 PHONON : 14.76s CPU 3.40s WALL Electric Fields Calculation iter # 1 total cpu time : 12.8 secs av.it.: 6.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.320E-07 iter # 2 total cpu time : 16.9 secs av.it.: 11.0 thresh= 4.817E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.010E-09 iter # 3 total cpu time : 21.0 secs av.it.: 10.8 thresh= 8.372E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.853E-10 iter # 4 total cpu time : 25.1 secs av.it.: 10.5 thresh= 2.802E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.277E-10 iter # 5 total cpu time : 28.8 secs av.it.: 9.7 thresh= 1.130E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.627E-13 End of electric fields calculation Dielectric constant in cartesian axis ( 7.457395834 0.000000000 0.000000000 ) ( 0.000000000 7.457395834 -0.000000000 ) ( 0.000000000 -0.000000000 7.312371849 ) Effective charges (d Force / dE) in cartesian axis atom 1 Si Ex ( 2.62143 -0.00000 0.00000 ) Ey ( -0.00000 2.62143 0.00000 ) Ez ( 0.00000 -0.00000 2.86273 ) atom 2 Si Ex ( 2.62143 -0.00000 0.00000 ) Ey ( -0.00000 2.62143 -0.00000 ) Ez ( 0.00000 0.00000 2.86273 ) atom 3 C Ex ( -2.76041 -0.00000 0.00000 ) Ey ( 0.00000 -2.76041 -0.00000 ) Ez ( 0.00000 0.00000 -2.84601 ) atom 4 C Ex ( -2.76041 -0.00000 0.00000 ) Ey ( 0.00000 -2.76041 0.00000 ) Ez ( 0.00000 0.00000 -2.84601 ) Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 35.0 secs av.it.: 6.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.134E-06 iter # 2 total cpu time : 36.5 secs av.it.: 9.7 thresh= 1.461E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.251E-08 iter # 3 total cpu time : 38.0 secs av.it.: 9.5 thresh= 1.803E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.493E-09 iter # 4 total cpu time : 39.4 secs av.it.: 9.4 thresh= 3.864E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.231E-10 iter # 5 total cpu time : 40.9 secs av.it.: 9.4 thresh= 1.494E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.353E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 42.3 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.310E-07 iter # 2 total cpu time : 43.9 secs av.it.: 9.4 thresh= 3.619E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.169E-09 iter # 3 total cpu time : 45.2 secs av.it.: 9.1 thresh= 8.467E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.462E-10 iter # 4 total cpu time : 46.7 secs av.it.: 9.5 thresh= 2.542E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.004E-10 iter # 5 total cpu time : 48.3 secs av.it.: 9.5 thresh= 1.002E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.933E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 49.8 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.005E-05 iter # 2 total cpu time : 51.2 secs av.it.: 9.3 thresh= 5.482E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.285E-05 iter # 3 total cpu time : 52.6 secs av.it.: 8.6 thresh= 6.546E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.135E-08 iter # 4 total cpu time : 54.1 secs av.it.: 9.0 thresh= 2.034E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.850E-10 iter # 5 total cpu time : 55.5 secs av.it.: 9.3 thresh= 2.975E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.356E-10 iter # 6 total cpu time : 57.0 secs av.it.: 8.9 thresh= 1.832E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.087E-12 iter # 7 total cpu time : 58.4 secs av.it.: 9.5 thresh= 1.043E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.418E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 60.1 secs av.it.: 6.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.569E-05 iter # 2 total cpu time : 61.5 secs av.it.: 9.2 thresh= 9.257E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.231E-04 iter # 3 total cpu time : 62.8 secs av.it.: 8.5 thresh= 1.109E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.558E-07 iter # 4 total cpu time : 64.3 secs av.it.: 9.0 thresh= 3.947E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.728E-09 iter # 5 total cpu time : 65.6 secs av.it.: 8.6 thresh= 8.791E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.336E-10 iter # 6 total cpu time : 67.1 secs av.it.: 9.5 thresh= 1.826E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.850E-11 iter # 7 total cpu time : 68.5 secs av.it.: 9.0 thresh= 5.339E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.586E-14 End of self-consistent calculation Convergence has been achieved Representation # 5 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 71.5 secs av.it.: 6.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.422E-07 iter # 2 total cpu time : 74.3 secs av.it.: 10.5 thresh= 7.363E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.444E-09 iter # 3 total cpu time : 77.1 secs av.it.: 10.3 thresh= 9.189E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.604E-10 iter # 4 total cpu time : 79.7 secs av.it.: 9.0 thresh= 1.614E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.874E-14 End of self-consistent calculation Convergence has been achieved Representation # 6 modes # 7 8 Self-consistent Calculation iter # 1 total cpu time : 82.3 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.182E-08 iter # 2 total cpu time : 85.2 secs av.it.: 10.2 thresh= 1.784E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.555E-09 iter # 3 total cpu time : 87.9 secs av.it.: 9.5 thresh= 3.943E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.131E-10 iter # 4 total cpu time : 90.6 secs av.it.: 9.4 thresh= 1.063E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.513E-13 End of self-consistent calculation Convergence has been achieved Representation # 7 modes # 9 10 Self-consistent Calculation iter # 1 total cpu time : 93.2 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.063E-08 iter # 2 total cpu time : 96.0 secs av.it.: 10.4 thresh= 2.462E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.262E-09 iter # 3 total cpu time : 98.9 secs av.it.: 10.1 thresh= 4.756E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.287E-10 iter # 4 total cpu time : 101.5 secs av.it.: 9.6 thresh= 1.512E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.548E-13 End of self-consistent calculation Convergence has been achieved Representation # 8 modes # 11 12 Self-consistent Calculation iter # 1 total cpu time : 104.4 secs av.it.: 6.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.912E-07 iter # 2 total cpu time : 107.7 secs av.it.: 10.5 thresh= 8.314E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.681E-08 iter # 3 total cpu time : 110.6 secs av.it.: 10.2 thresh= 1.296E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.893E-10 iter # 4 total cpu time : 113.1 secs av.it.: 9.0 thresh= 1.701E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.743E-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 Dielectric constant in cartesian axis ( 7.457395834 0.000000000 0.000000000 ) ( 0.000000000 7.457395834 -0.000000000 ) ( 0.000000000 -0.000000000 7.312371849 ) Effective charges (d Force / dE) in cartesian axis atom 1 Si Ex ( 2.62143 -0.00000 0.00000 ) Ey ( -0.00000 2.62143 0.00000 ) Ez ( 0.00000 -0.00000 2.86273 ) atom 2 Si Ex ( 2.62143 -0.00000 0.00000 ) Ey ( -0.00000 2.62143 -0.00000 ) Ez ( 0.00000 0.00000 2.86273 ) atom 3 C Ex ( -2.76041 -0.00000 0.00000 ) Ey ( 0.00000 -2.76041 -0.00000 ) Ez ( 0.00000 0.00000 -2.84601 ) atom 4 C Ex ( -2.76041 -0.00000 0.00000 ) Ey ( 0.00000 -2.76041 0.00000 ) Ez ( 0.00000 0.00000 -2.84601 ) Effective charges (d P / du) in cartesian axis atom 1 Si Px ( 2.62064 0.00000 0.00000 ) Py ( 0.00000 2.62064 0.00000 ) Pz ( -0.00000 -0.00000 2.86235 ) atom 2 Si Px ( 2.62064 -0.00000 0.00000 ) Py ( -0.00000 2.62064 0.00000 ) Pz ( 0.00000 -0.00000 2.86235 ) atom 3 C Px ( -2.76119 -0.00000 -0.00000 ) Py ( 0.00000 -2.76119 0.00000 ) Pz ( -0.00000 -0.00000 -2.84654 ) atom 4 C Px ( -2.76119 -0.00000 -0.00000 ) Py ( -0.00000 -2.76119 0.00000 ) Pz ( 0.00000 -0.00000 -2.84654 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = -1.938349 [THz] = -64.656371 [cm-1] freq ( 2) = 1.532405 [THz] = 51.115540 [cm-1] freq ( 3) = 1.532405 [THz] = 51.115540 [cm-1] freq ( 4) = 7.747319 [THz] = 258.422740 [cm-1] freq ( 5) = 7.747319 [THz] = 258.422740 [cm-1] freq ( 6) = 17.448235 [THz] = 582.010467 [cm-1] freq ( 7) = 22.259253 [THz] = 742.488761 [cm-1] freq ( 8) = 22.362927 [THz] = 745.946939 [cm-1] freq ( 9) = 22.362927 [THz] = 745.946939 [cm-1] freq ( 10) = 23.466814 [THz] = 782.768666 [cm-1] freq ( 11) = 23.466814 [THz] = 782.768666 [cm-1] freq ( 12) = 23.855447 [THz] = 795.732071 [cm-1] ************************************************************************** Mode symmetry, C_6v (6mm) point group: freq ( 1- 1) = -64.7 [cm-1] --> A_1 I+R freq ( 2- 3) = 51.1 [cm-1] --> E_1 I+R freq ( 4- 5) = 258.4 [cm-1] --> E_2 R freq ( 6- 6) = 582.0 [cm-1] --> B_1 freq ( 7- 7) = 742.5 [cm-1] --> A_1 I+R freq ( 8- 9) = 745.9 [cm-1] --> E_2 R freq ( 10- 11) = 782.8 [cm-1] --> E_1 I+R freq ( 12- 12) = 795.7 [cm-1] --> B_1 Calculation of q = 0.0000000 0.0000000 -0.3047204 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 379 379 121 9741 9741 1811 Title: Phonons for SiC bravais-lattice index = 4 lattice parameter (alat) = 5.8464 a.u. unit-cell volume = 283.9711 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.846442 celldm(2)= 0.000000 celldm(3)= 1.640848 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.640848 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.609441 ) PseudoPot. # 1 for Si read from file: ./Si_ONCV_PBE-1.2.upf MD5 check sum: 7f029a58b69e3aa87b46a36c608bf45e Pseudo is Norm-conserving, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 PseudoPot. # 2 for C read from file: ./C_ONCV_PBE-1.2.upf MD5 check sum: 1a5f83a7b1f58d24996abe00ed223ac6 Pseudo is Norm-conserving, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) C 4.00 12.01078 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.5000005 0.2886748 1.6401228 ) 2 Si tau( 2) = ( -0.0000005 0.5773505 0.8196986 ) 3 C tau( 3) = ( 0.5000005 0.2886748 0.6160437 ) 4 C tau( 4) = ( -0.0000005 0.5773505 1.4364679 ) number of k points= 42 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 -0.3047204), wk = 0.0000000 k( 3) = ( 0.0000000 0.0000000 0.1523602), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.1523602), wk = 0.0000000 k( 5) = ( 0.0000000 0.0000000 -0.3047204), wk = 0.0138889 k( 6) = ( 0.0000000 0.0000000 -0.6094408), wk = 0.0000000 k( 7) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0833333 k( 8) = ( 0.0000000 0.1924501 -0.3047204), wk = 0.0000000 k( 9) = ( 0.0000000 0.1924501 0.1523602), wk = 0.1666667 k( 10) = ( 0.0000000 0.1924501 -0.1523602), wk = 0.0000000 k( 11) = ( 0.0000000 0.1924501 -0.3047204), wk = 0.0833333 k( 12) = ( 0.0000000 0.1924501 -0.6094408), wk = 0.0000000 k( 13) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0833333 k( 14) = ( 0.0000000 0.3849002 -0.3047204), wk = 0.0000000 k( 15) = ( 0.0000000 0.3849002 0.1523602), wk = 0.1666667 k( 16) = ( 0.0000000 0.3849002 -0.1523602), wk = 0.0000000 k( 17) = ( 0.0000000 0.3849002 -0.3047204), wk = 0.0833333 k( 18) = ( 0.0000000 0.3849002 -0.6094408), wk = 0.0000000 k( 19) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0416667 k( 20) = ( 0.0000000 -0.5773503 -0.3047204), wk = 0.0000000 k( 21) = ( 0.0000000 -0.5773503 0.1523602), wk = 0.0833333 k( 22) = ( 0.0000000 -0.5773503 -0.1523602), wk = 0.0000000 k( 23) = ( 0.0000000 -0.5773503 -0.3047204), wk = 0.0416667 k( 24) = ( 0.0000000 -0.5773503 -0.6094408), wk = 0.0000000 k( 25) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0833333 k( 26) = ( 0.1666667 0.2886751 -0.3047204), wk = 0.0000000 k( 27) = ( 0.1666667 0.2886751 0.1523602), wk = 0.1666667 k( 28) = ( 0.1666667 0.2886751 -0.1523602), wk = 0.0000000 k( 29) = ( 0.1666667 0.2886751 -0.3047204), wk = 0.0833333 k( 30) = ( 0.1666667 0.2886751 -0.6094408), wk = 0.0000000 k( 31) = ( 0.1666667 0.4811252 0.0000000), wk = 0.1666667 k( 32) = ( 0.1666667 0.4811252 -0.3047204), wk = 0.0000000 k( 33) = ( 0.1666667 0.4811252 0.1523602), wk = 0.3333333 k( 34) = ( 0.1666667 0.4811252 -0.1523602), wk = 0.0000000 k( 35) = ( 0.1666667 0.4811252 -0.3047204), wk = 0.1666667 k( 36) = ( 0.1666667 0.4811252 -0.6094408), wk = 0.0000000 k( 37) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0277778 k( 38) = ( 0.3333333 0.5773503 -0.3047204), wk = 0.0000000 k( 39) = ( 0.3333333 0.5773503 0.1523602), wk = 0.0555556 k( 40) = ( 0.3333333 0.5773503 -0.1523602), wk = 0.0000000 k( 41) = ( 0.3333333 0.5773503 -0.3047204), wk = 0.0277778 k( 42) = ( 0.3333333 0.5773503 -0.6094408), wk = 0.0000000 Dense grid: 9741 G-vectors FFT dimensions: ( 24, 24, 40) Estimated max dynamical RAM per process > 10.52 MB Estimated total dynamical RAM > 168.31 MB The potential is recalculated from file : ./_ph0/sic.q_2/sic.save/charge-density Starting wfcs are 0 atomic + 32 random wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 19.3 total cpu time spent up to now is 13.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1213 PWs) bands (ev): -6.0271 -2.5400 0.8364 8.1472 8.1472 9.3553 9.4485 9.4486 14.0572 15.4071 16.0238 16.0238 17.0537 18.2996 18.2996 20.6888 20.7429 20.7429 22.2518 24.2930 24.2930 25.9345 26.7835 29.5386 29.5386 30.2247 34.3547 34.3548 35.9281 36.9330 36.9331 39.7991 k = 0.0000 0.0000-0.3047 ( 1196 PWs) bands (ev): -4.8509 -4.8509 5.0279 5.0279 8.7459 8.7459 8.7460 8.7460 15.1632 15.1632 16.7132 16.7132 16.7132 16.7132 18.4193 18.4193 24.1229 24.1230 24.1230 24.1230 24.5430 24.5430 28.6331 28.6331 28.6332 28.6332 30.3700 30.3700 35.3481 35.3481 40.4707 40.4707 k = 0.0000 0.0000 0.1524 ( 1213 PWs) bands (ev): -5.7277 -3.5237 2.3098 7.8344 8.3104 8.3104 9.2335 9.2335 14.3424 16.1497 16.1497 16.2533 16.6216 17.6804 17.6805 19.9894 21.7068 21.7068 22.9554 25.4586 25.4587 26.2147 27.3916 27.5730 27.5730 30.5346 32.0976 32.0976 36.7792 37.7057 38.9106 39.4089 k = 0.0000 0.0000-0.1524 ( 1213 PWs) bands (ev): -5.7277 -3.5237 2.3098 7.8344 8.3104 8.3104 9.2335 9.2335 14.3424 16.1497 16.1497 16.2533 16.6216 17.6804 17.6805 19.9894 21.7068 21.7068 22.9554 25.4586 25.4587 26.2147 27.3916 27.5730 27.5730 30.5346 32.0976 32.0976 36.7792 37.7057 38.9106 39.4089 k = 0.0000 0.0000-0.3047 ( 1196 PWs) bands (ev): -4.8509 -4.8509 5.0279 5.0279 8.7459 8.7459 8.7460 8.7460 15.1632 15.1632 16.7132 16.7132 16.7132 16.7132 18.4193 18.4193 24.1229 24.1230 24.1230 24.1230 24.5430 24.5430 28.6331 28.6331 28.6332 28.6332 30.3700 30.3700 35.3481 35.3481 40.4707 40.4707 k = 0.0000 0.0000-0.6094 ( 1213 PWs) bands (ev): -6.0271 -2.5400 0.8364 8.1472 8.1472 9.3553 9.4485 9.4486 14.0572 15.4071 16.0238 16.0238 17.0537 18.2996 18.2996 20.6888 20.7429 20.7429 22.2518 24.2930 24.2930 25.9345 26.7835 29.5386 29.5386 30.2247 34.3547 34.3548 35.9281 36.9330 36.9331 39.7991 k = 0.0000 0.1925 0.0000 ( 1206 PWs) bands (ev): -5.5554 -2.1446 1.2640 5.9777 7.4684 7.8585 8.9910 9.1731 14.2256 16.0406 16.4531 16.6074 16.8015 18.4083 18.8933 19.2654 20.4485 20.5142 24.0109 26.1043 26.3393 27.2911 28.5535 28.9990 29.2013 32.0079 33.8434 35.0433 35.1622 35.7329 37.1946 39.9120 k = 0.0000 0.1925-0.3047 ( 1204 PWs) bands (ev): -4.3936 -4.3935 5.0479 5.0479 7.1089 7.1089 8.2024 8.2024 14.7455 14.7455 16.8939 16.8939 17.8976 17.8976 18.8706 18.8706 22.7498 22.7498 23.4508 23.4508 27.0784 27.0784 28.6841 28.6841 30.3968 30.3968 32.2697 32.2697 36.2898 36.2899 39.1681 39.1681 k = 0.0000 0.1925 0.1524 ( 1205 PWs) bands (ev): -5.2588 -3.0923 2.6417 6.2482 7.0459 7.6667 8.4003 8.8521 14.1605 15.8112 16.1414 17.1063 17.2278 17.9634 18.8665 19.9571 20.6836 21.1953 24.0829 26.1533 26.3866 27.0417 27.9458 28.7473 29.1193 31.9665 33.0172 33.4794 35.7463 37.6365 38.2624 38.3918 k = 0.0000 0.1925-0.1524 ( 1205 PWs) bands (ev): -5.2588 -3.0923 2.6417 6.2482 7.0459 7.6667 8.4003 8.8521 14.1605 15.8112 16.1414 17.1063 17.2278 17.9634 18.8665 19.9571 20.6836 21.1953 24.0829 26.1533 26.3866 27.0417 27.9458 28.7473 29.1193 31.9665 33.0172 33.4794 35.7463 37.6365 38.2624 38.3918 k = 0.0000 0.1925-0.3047 ( 1204 PWs) bands (ev): -4.3936 -4.3935 5.0479 5.0479 7.1089 7.1089 8.2024 8.2024 14.7455 14.7455 16.8939 16.8939 17.8976 17.8976 18.8706 18.8706 22.7498 22.7498 23.4508 23.4508 27.0784 27.0784 28.6841 28.6841 30.3968 30.3968 32.2697 32.2697 36.2898 36.2899 39.1681 39.1681 k = 0.0000 0.1925-0.6094 ( 1206 PWs) bands (ev): -5.5554 -2.1446 1.2640 5.9777 7.4684 7.8585 8.9910 9.1731 14.2256 16.0406 16.4531 16.6074 16.8015 18.4083 18.8933 19.2654 20.4485 20.5142 24.0109 26.1043 26.3393 27.2911 28.5535 28.9990 29.2013 32.0079 33.8434 35.0433 35.1622 35.7329 37.1946 39.9120 k = 0.0000 0.3849 0.0000 ( 1220 PWs) bands (ev): -4.2108 -1.2104 2.0420 3.3156 5.0709 6.5333 7.6390 8.5476 12.7579 14.3219 16.4577 16.8190 17.8423 19.1948 20.2449 21.3458 21.5324 23.1114 23.8865 26.0255 28.3090 29.9117 30.1594 31.1161 31.7070 33.4465 33.6447 34.8761 34.9133 35.9845 37.6230 38.0306 k = 0.0000 0.3849-0.3047 ( 1228 PWs) bands (ev): -3.1177 -3.1177 3.0766 3.0766 6.7020 6.7020 7.3704 7.3704 13.2073 13.2074 15.7452 15.7452 19.5106 19.5106 20.5858 20.5858 23.0581 23.0581 24.1993 24.1993 28.5708 28.5708 31.8386 31.8386 32.6235 32.6235 33.4811 33.4811 36.4971 36.4971 37.7865 37.7866 k = 0.0000 0.3849 0.1524 ( 1214 PWs) bands (ev): -3.9281 -1.9554 2.2963 4.1673 4.5958 6.7574 7.9309 8.1511 12.7250 13.7693 15.6079 17.5777 17.6540 19.3338 20.8342 21.1215 21.7722 23.1341 24.0665 26.4588 26.6611 29.7692 30.9727 31.0213 32.3646 32.6825 33.5613 35.2918 36.1284 36.5502 36.6141 38.7193 k = 0.0000 0.3849-0.1524 ( 1214 PWs) bands (ev): -3.9281 -1.9554 2.2963 4.1673 4.5958 6.7574 7.9309 8.1511 12.7250 13.7693 15.6079 17.5777 17.6540 19.3338 20.8342 21.1215 21.7722 23.1341 24.0665 26.4588 26.6611 29.7692 30.9727 31.0213 32.3646 32.6825 33.5613 35.2918 36.1284 36.5502 36.6141 38.7193 k = 0.0000 0.3849-0.3047 ( 1228 PWs) bands (ev): -3.1177 -3.1177 3.0766 3.0766 6.7020 6.7020 7.3704 7.3704 13.2073 13.2074 15.7452 15.7452 19.5106 19.5106 20.5858 20.5858 23.0581 23.0581 24.1993 24.1993 28.5708 28.5708 31.8386 31.8386 32.6235 32.6235 33.4811 33.4811 36.4971 36.4971 37.7865 37.7866 k = 0.0000 0.3849-0.6094 ( 1220 PWs) bands (ev): -4.2108 -1.2104 2.0420 3.3156 5.0709 6.5333 7.6390 8.5476 12.7579 14.3219 16.4577 16.8190 17.8423 19.1948 20.2449 21.3458 21.5324 23.1114 23.8865 26.0255 28.3090 29.9117 30.1594 31.1161 31.7070 33.4465 33.6447 34.8761 34.9133 35.9845 37.6230 38.0306 k = 0.0000-0.5774 0.0000 ( 1236 PWs) bands (ev): -2.7747 -1.3240 1.7029 3.1803 4.0726 6.1635 6.2106 8.2621 12.1734 13.6497 16.1675 16.5131 19.3426 19.5201 19.6604 21.8496 23.1994 25.0730 25.9448 26.1671 28.6620 29.7810 30.1272 30.9914 31.6224 32.2776 33.4468 34.2781 36.9599 37.5813 37.9017 38.4872 k = 0.0000-0.5774-0.3047 ( 1208 PWs) bands (ev): -1.9273 -1.9273 1.2530 1.2530 7.0385 7.0385 7.1415 7.1415 12.6717 12.6717 14.6182 14.6182 19.7191 19.7191 21.0804 21.0804 24.5414 24.5414 26.8640 26.8640 29.4216 29.4216 30.4130 30.4130 31.0382 31.0382 33.1686 33.1686 38.6941 38.6941 40.1549 40.1549 k = 0.0000-0.5774 0.1524 ( 1214 PWs) bands (ev): -2.5367 -1.4083 1.1337 2.3068 5.3402 6.3968 7.1550 7.8451 12.4949 12.6584 15.9655 16.3850 17.4606 19.2274 21.6262 22.1439 23.4162 25.4112 26.3531 26.9737 27.7247 29.0671 30.1633 30.9887 31.1320 31.1781 35.1199 35.3012 36.0387 37.2915 39.3837 39.4139 k = 0.0000-0.5774-0.1524 ( 1214 PWs) bands (ev): -2.5367 -1.4083 1.1337 2.3068 5.3402 6.3968 7.1550 7.8451 12.4949 12.6584 15.9655 16.3850 17.4606 19.2274 21.6262 22.1439 23.4162 25.4112 26.3531 26.9737 27.7247 29.0671 30.1633 30.9887 31.1320 31.1781 35.1199 35.3012 36.0387 37.2915 39.3837 39.4139 k = 0.0000-0.5774-0.3047 ( 1208 PWs) bands (ev): -1.9273 -1.9273 1.2530 1.2530 7.0385 7.0385 7.1415 7.1415 12.6717 12.6717 14.6182 14.6182 19.7191 19.7191 21.0804 21.0804 24.5414 24.5414 26.8640 26.8640 29.4216 29.4216 30.4130 30.4130 31.0382 31.0382 33.1686 33.1686 38.6941 38.6941 40.1549 40.1549 k = 0.0000-0.5774-0.6094 ( 1236 PWs) bands (ev): -2.7747 -1.3240 1.7029 3.1803 4.0726 6.1635 6.2106 8.2621 12.1734 13.6497 16.1675 16.5131 19.3426 19.5201 19.6604 21.8496 23.1994 25.0730 25.9448 26.1671 28.6620 29.7810 30.1272 30.9914 31.6224 32.2776 33.4468 34.2781 36.9599 37.5813 37.9017 38.4872 k = 0.1667 0.2887 0.0000 ( 1208 PWs) bands (ev): -4.6419 -1.4515 1.9923 4.2176 5.3341 6.6276 8.0265 8.2167 14.4821 15.1942 16.3288 16.5725 17.3497 18.5787 19.6437 20.1226 21.8478 21.8896 24.8280 26.6290 27.4224 27.7004 29.6702 31.0847 31.9079 32.9126 33.5556 34.5026 35.1391 36.7343 37.8681 38.0250 k = 0.1667 0.2887-0.3047 ( 1204 PWs) bands (ev): -3.5194 -3.5193 4.0780 4.0780 6.4841 6.4841 6.9888 6.9888 14.5584 14.5584 16.8729 16.8729 17.8141 17.8141 19.6021 19.6021 22.6644 22.6644 24.5218 24.5218 28.8251 28.8251 30.5687 30.5687 31.9214 31.9214 33.9348 33.9348 35.8429 35.8429 37.7429 37.7429 k = 0.1667 0.2887 0.1524 ( 1219 PWs) bands (ev): -4.3538 -2.2935 2.8703 4.8722 5.1124 6.2246 7.5592 8.2846 14.4884 14.7437 16.0248 16.7733 18.1464 18.2960 19.4417 20.2704 21.8907 22.1556 24.8404 25.5320 27.9430 28.0528 29.8316 30.9596 32.1159 33.0213 33.8729 35.0195 35.0924 35.6683 37.3769 37.7851 k = 0.1667 0.2887-0.1524 ( 1219 PWs) bands (ev): -4.3538 -2.2935 2.8703 4.8722 5.1124 6.2246 7.5592 8.2846 14.4884 14.7437 16.0248 16.7733 18.1464 18.2960 19.4417 20.2704 21.8907 22.1556 24.8404 25.5320 27.9430 28.0528 29.8316 30.9596 32.1159 33.0213 33.8729 35.0195 35.0924 35.6683 37.3769 37.7851 k = 0.1667 0.2887-0.3047 ( 1204 PWs) bands (ev): -3.5194 -3.5193 4.0780 4.0780 6.4841 6.4841 6.9888 6.9888 14.5584 14.5584 16.8729 16.8729 17.8141 17.8141 19.6021 19.6021 22.6644 22.6644 24.5218 24.5218 28.8251 28.8251 30.5687 30.5687 31.9214 31.9214 33.9348 33.9348 35.8429 35.8429 37.7429 37.7429 k = 0.1667 0.2887-0.6094 ( 1208 PWs) bands (ev): -4.6419 -1.4515 1.9923 4.2176 5.3341 6.6276 8.0265 8.2167 14.4821 15.1942 16.3288 16.5725 17.3497 18.5787 19.6437 20.1226 21.8478 21.8896 24.8280 26.6290 27.4224 27.7004 29.6702 31.0847 31.9079 32.9126 33.5556 34.5026 35.1391 36.7343 37.8681 38.0250 k = 0.1667 0.4811 0.0000 ( 1218 PWs) bands (ev): -3.0235 -0.9793 2.0181 3.6214 4.1116 4.8307 6.6630 7.0518 12.8795 14.6554 16.9756 17.6720 18.6462 19.4415 20.1476 20.9930 22.6236 23.0701 25.7402 26.2748 27.4219 28.8620 30.6325 31.4193 32.5440 33.6830 34.0579 35.3286 35.9223 37.2098 37.8741 38.8542 k = 0.1667 0.4811-0.3047 ( 1216 PWs) bands (ev): -2.0810 -2.0810 1.9926 1.9927 5.4019 5.4019 7.4214 7.4214 13.8197 13.8197 15.9166 15.9166 18.1693 18.1693 21.0068 21.0068 23.4974 23.4974 26.1796 26.1796 29.5123 29.5123 31.1358 31.1358 32.8378 32.8378 34.5562 34.5562 36.7211 36.7211 38.7681 38.7681 k = 0.1667 0.4811 0.1524 ( 1215 PWs) bands (ev): -2.7703 -1.2859 1.6423 3.0316 4.6382 5.5738 6.4449 7.5560 13.3149 14.7909 15.5540 16.9155 17.7889 19.4991 20.8420 21.4745 22.4722 23.5638 25.5508 26.1321 28.0167 29.9962 30.7671 31.3027 32.6770 33.8417 34.1707 34.7200 36.1672 36.7941 38.4736 38.9413 k = 0.1667 0.4811-0.1524 ( 1215 PWs) bands (ev): -2.7703 -1.2859 1.6423 3.0316 4.6382 5.5738 6.4449 7.5560 13.3149 14.7909 15.5540 16.9155 17.7889 19.4991 20.8420 21.4745 22.4722 23.5638 25.5508 26.1321 28.0167 29.9962 30.7671 31.3027 32.6770 33.8417 34.1707 34.7200 36.1672 36.7941 38.4736 38.9413 k = 0.1667 0.4811-0.3047 ( 1216 PWs) bands (ev): -2.0810 -2.0810 1.9926 1.9927 5.4019 5.4019 7.4214 7.4214 13.8197 13.8197 15.9166 15.9166 18.1693 18.1693 21.0068 21.0068 23.4974 23.4974 26.1796 26.1796 29.5123 29.5123 31.1358 31.1358 32.8378 32.8378 34.5562 34.5562 36.7211 36.7211 38.7681 38.7681 k = 0.1667 0.4811-0.6094 ( 1218 PWs) bands (ev): -3.0235 -0.9793 2.0181 3.6214 4.1116 4.8307 6.6630 7.0518 12.8795 14.6554 16.9756 17.6720 18.6462 19.4415 20.1476 20.9930 22.6236 23.0701 25.7402 26.2748 27.4219 28.8620 30.6325 31.4193 32.5440 33.6830 34.0579 35.3286 35.9223 37.2098 37.8741 38.8542 k = 0.3333 0.5774 0.0000 ( 1200 PWs) bands (ev): -1.6223 -1.6223 2.8141 3.1839 3.1840 5.4651 5.4652 5.6766 11.7480 17.5573 18.2341 18.2341 18.9651 18.9652 20.7694 20.7694 21.7499 23.5557 23.5557 24.7320 28.2542 28.5076 31.7850 31.7850 33.3227 33.7967 35.2604 35.2605 36.2484 36.2484 39.9026 40.3924 k = 0.3333 0.5774-0.3047 ( 1224 PWs) bands (ev): -1.3420 -1.3420 1.7420 1.7420 3.8934 3.8934 7.7374 7.7374 14.4084 14.4084 15.4373 15.4373 19.6682 19.6682 20.9808 20.9808 21.9313 21.9313 25.6642 25.6642 30.6186 30.6186 31.6595 31.6595 35.2311 35.2311 35.3279 35.3279 36.1678 36.1678 38.3746 38.3746 k = 0.3333 0.5774 0.1524 ( 1215 PWs) bands (ev): -1.4946 -1.4946 2.3362 2.3362 3.0938 5.0087 6.6659 6.6660 12.9529 15.9141 15.9141 17.2247 19.5180 19.5180 21.3610 21.8266 21.8266 22.3157 24.2709 24.2709 29.2860 30.5676 32.1824 32.1824 34.1541 34.1676 34.6729 34.6730 36.1524 36.1525 38.7554 39.4515 k = 0.3333 0.5774-0.1524 ( 1215 PWs) bands (ev): -1.4946 -1.4946 2.3362 2.3362 3.0938 5.0087 6.6659 6.6660 12.9529 15.9141 15.9141 17.2247 19.5180 19.5180 21.3610 21.8266 21.8266 22.3157 24.2709 24.2709 29.2860 30.5676 32.1824 32.1824 34.1541 34.1676 34.6729 34.6730 36.1524 36.1525 38.7554 39.4515 k = 0.3333 0.5774-0.3047 ( 1224 PWs) bands (ev): -1.3420 -1.3420 1.7420 1.7420 3.8934 3.8934 7.7374 7.7374 14.4084 14.4084 15.4373 15.4373 19.6682 19.6682 20.9808 20.9808 21.9313 21.9313 25.6642 25.6642 30.6186 30.6186 31.6595 31.6595 35.2311 35.2311 35.3279 35.3279 36.1678 36.1678 38.3746 38.3746 k = 0.3333 0.5774-0.6094 ( 1200 PWs) bands (ev): -1.6223 -1.6223 2.8141 3.1839 3.1840 5.4651 5.4652 5.6766 11.7480 17.5573 18.2341 18.2341 18.9651 18.9652 20.7694 20.7694 21.7499 23.5557 23.5557 24.7320 28.2542 28.5076 31.7850 31.7850 33.3227 33.7967 35.2604 35.2605 36.2484 36.2484 39.9026 40.3924 highest occupied, lowest unoccupied level (ev): 9.4486 11.7480 Writing output data file ./_ph0/sic.q_2/sic.save/ Phonons for SiC bravais-lattice index = 4 lattice parameter (alat) = 5.8464 a.u. unit-cell volume = 283.9711 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 160.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.84644 celldm(2)= 0.00000 celldm(3)= 1.64085 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 1.6408 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 0.6094 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Si 28.0855 tau( 1) = ( 0.50000 0.28867 1.64012 ) 2 Si 28.0855 tau( 2) = ( -0.00000 0.57735 0.81970 ) 3 C 12.0108 tau( 3) = ( 0.50000 0.28867 0.61604 ) 4 C 12.0108 tau( 4) = ( -0.00000 0.57735 1.43647 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 -0.3047204 ) 13 Sym.Ops. (with q -> -q+G ) G cutoff = 138.5299 ( 9741 G-vectors) FFT grid: ( 24, 24, 40) number of k points= 42 PseudoPot. # 1 for Si read from file: ./Si_ONCV_PBE-1.2.upf MD5 check sum: 7f029a58b69e3aa87b46a36c608bf45e Pseudo is Norm-conserving, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 PseudoPot. # 2 for C read from file: ./C_ONCV_PBE-1.2.upf MD5 check sum: 1a5f83a7b1f58d24996abe00ed223ac6 Pseudo is Norm-conserving, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Mode symmetry, C_6v (6mm) point group: Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -A_1 To be done Representation 2 2 modes -A_1 To be done Representation 3 4 modes -E_1 To be done Representation 4 4 modes -E_1 To be done Alpha used in Ewald sum = 1.6000 PHONON : 29m13.29s CPU 2m 7.75s WALL Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 130.4 secs av.it.: 6.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.451E-05 iter # 2 total cpu time : 133.1 secs av.it.: 9.5 thresh= 9.722E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.890E-04 iter # 3 total cpu time : 135.5 secs av.it.: 8.1 thresh= 2.427E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.356E-09 iter # 4 total cpu time : 138.7 secs av.it.: 10.8 thresh= 9.673E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.015E-09 iter # 5 total cpu time : 141.5 secs av.it.: 10.4 thresh= 5.491E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.887E-11 iter # 6 total cpu time : 144.4 secs av.it.: 10.3 thresh= 7.673E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.549E-11 iter # 7 total cpu time : 147.3 secs av.it.: 9.0 thresh= 3.936E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.760E-12 iter # 8 total cpu time : 149.7 secs av.it.: 8.6 thresh= 2.960E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.805E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 152.8 secs av.it.: 6.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.797E-04 iter # 2 total cpu time : 155.5 secs av.it.: 9.5 thresh= 1.341E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.144E-03 iter # 3 total cpu time : 157.9 secs av.it.: 7.9 thresh= 3.382E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.708E-07 iter # 4 total cpu time : 160.7 secs av.it.: 10.4 thresh= 4.133E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.103E-08 iter # 5 total cpu time : 163.5 secs av.it.: 9.6 thresh= 1.762E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.546E-10 iter # 6 total cpu time : 166.2 secs av.it.: 9.4 thresh= 2.355E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.207E-10 iter # 7 total cpu time : 168.8 secs av.it.: 8.5 thresh= 1.098E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.745E-11 iter # 8 total cpu time : 171.4 secs av.it.: 8.8 thresh= 5.239E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.311E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 5 6 7 8 Self-consistent Calculation iter # 1 total cpu time : 176.5 secs av.it.: 6.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.533E-07 iter # 2 total cpu time : 182.5 secs av.it.: 11.4 thresh= 3.916E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.027E-09 iter # 3 total cpu time : 188.3 secs av.it.: 11.3 thresh= 5.502E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.883E-11 iter # 4 total cpu time : 193.7 secs av.it.: 10.0 thresh= 8.296E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.018E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 9 10 11 12 Self-consistent Calculation iter # 1 total cpu time : 198.3 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.109E-08 iter # 2 total cpu time : 205.0 secs av.it.: 11.3 thresh= 1.053E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.524E-10 iter # 3 total cpu time : 210.8 secs av.it.: 10.8 thresh= 2.127E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.622E-11 iter # 4 total cpu time : 217.8 secs av.it.: 10.4 thresh= 6.798E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.896E-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 -0.304720414 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 -0.304720414 ) ************************************************************************** freq ( 1) = 5.927870 [THz] = 197.732447 [cm-1] freq ( 2) = 5.927870 [THz] = 197.732447 [cm-1] freq ( 3) = 5.927870 [THz] = 197.732447 [cm-1] freq ( 4) = 5.927870 [THz] = 197.732447 [cm-1] freq ( 5) = 11.483563 [THz] = 383.050444 [cm-1] freq ( 6) = 11.483563 [THz] = 383.050444 [cm-1] freq ( 7) = 22.870689 [THz] = 762.884059 [cm-1] freq ( 8) = 22.870689 [THz] = 762.884059 [cm-1] freq ( 9) = 22.870689 [THz] = 762.884059 [cm-1] freq ( 10) = 22.870689 [THz] = 762.884059 [cm-1] freq ( 11) = 26.313157 [THz] = 877.712432 [cm-1] freq ( 12) = 26.313157 [THz] = 877.712432 [cm-1] ************************************************************************** Mode symmetry, C_6v (6mm) point group: freq ( 1- 2) = 197.7 [cm-1] --> E_1 freq ( 3- 4) = 197.7 [cm-1] --> E_2 freq ( 5- 5) = 383.1 [cm-1] --> A_1 freq ( 6- 6) = 383.1 [cm-1] --> B_1 freq ( 7- 8) = 762.9 [cm-1] --> E_1 freq ( 9- 10) = 762.9 [cm-1] --> E_2 freq ( 11- 11) = 877.7 [cm-1] --> A_1 freq ( 12- 12) = 877.7 [cm-1] --> B_1 Calculation of q = 0.0000000 0.3849002 0.0000000 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 379 379 127 9741 9741 1973 Title: Phonons for SiC bravais-lattice index = 4 lattice parameter (alat) = 5.8464 a.u. unit-cell volume = 283.9711 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.846442 celldm(2)= 0.000000 celldm(3)= 1.640848 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.640848 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.609441 ) PseudoPot. # 1 for Si read from file: ./Si_ONCV_PBE-1.2.upf MD5 check sum: 7f029a58b69e3aa87b46a36c608bf45e Pseudo is Norm-conserving, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 PseudoPot. # 2 for C read from file: ./C_ONCV_PBE-1.2.upf MD5 check sum: 1a5f83a7b1f58d24996abe00ed223ac6 Pseudo is Norm-conserving, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) C 4.00 12.01078 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.5000005 0.2886748 1.6401228 ) 2 Si tau( 2) = ( -0.0000005 0.5773505 0.8196986 ) 3 C tau( 3) = ( 0.5000005 0.2886748 0.6160437 ) 4 C tau( 4) = ( -0.0000005 0.5773505 1.4364679 ) number of k points= 168 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 9741 G-vectors FFT dimensions: ( 24, 24, 40) Estimated max dynamical RAM per process > 10.52 MB Estimated total dynamical RAM > 168.37 MB The potential is recalculated from file : ./_ph0/sic.q_3/sic.save/charge-density Starting wfcs are 0 atomic + 32 random wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 19.5 total cpu time spent up to now is 56.2 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied, lowest unoccupied level (ev): 9.4486 11.7480 Writing output data file ./_ph0/sic.q_3/sic.save/ Phonons for SiC bravais-lattice index = 4 lattice parameter (alat) = 5.8464 a.u. unit-cell volume = 283.9711 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 160.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.84644 celldm(2)= 0.00000 celldm(3)= 1.64085 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 1.6408 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 0.6094 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Si 28.0855 tau( 1) = ( 0.50000 0.28867 1.64012 ) 2 Si 28.0855 tau( 2) = ( -0.00000 0.57735 0.81970 ) 3 C 12.0108 tau( 3) = ( 0.50000 0.28867 0.61604 ) 4 C 12.0108 tau( 4) = ( -0.00000 0.57735 1.43647 ) Computing dynamical matrix for q = ( 0.0000000 0.3849002 0.0000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 138.5299 ( 9741 G-vectors) FFT grid: ( 24, 24, 40) number of k points= 168 PseudoPot. # 1 for Si read from file: ./Si_ONCV_PBE-1.2.upf MD5 check sum: 7f029a58b69e3aa87b46a36c608bf45e Pseudo is Norm-conserving, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 PseudoPot. # 2 for C read from file: ./C_ONCV_PBE-1.2.upf MD5 check sum: 1a5f83a7b1f58d24996abe00ed223ac6 Pseudo is Norm-conserving, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Mode symmetry, C_s (m) point group: Atomic displacements: There are 12 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 Representation 7 1 modes -A' To be done Representation 8 1 modes -A' To be done Representation 9 1 modes -A'' To be done Representation 10 1 modes -A'' To be done Representation 11 1 modes -A'' To be done Representation 12 1 modes -A'' To be done Alpha used in Ewald sum = 1.6000 PHONON : 59m16.80s CPU 4m22.00s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 265.9 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.451E-04 iter # 2 total cpu time : 269.6 secs av.it.: 9.8 thresh= 1.205E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.806E-04 iter # 3 total cpu time : 273.0 secs av.it.: 8.2 thresh= 2.410E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.210E-06 iter # 4 total cpu time : 276.8 secs av.it.: 10.0 thresh= 1.100E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.498E-08 iter # 5 total cpu time : 280.5 secs av.it.: 9.6 thresh= 1.870E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.826E-09 iter # 6 total cpu time : 284.9 secs av.it.: 9.8 thresh= 6.186E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.470E-10 iter # 7 total cpu time : 289.0 secs av.it.: 10.0 thresh= 1.863E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.856E-11 iter # 8 total cpu time : 292.9 secs av.it.: 10.1 thresh= 6.969E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.654E-11 iter # 9 total cpu time : 296.6 secs av.it.: 9.4 thresh= 4.067E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.097E-12 iter # 10 total cpu time : 300.5 secs av.it.: 10.1 thresh= 1.047E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.462E-12 iter # 11 total cpu time : 304.2 secs av.it.: 9.1 thresh= 1.209E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.166E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 308.2 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.657E-04 iter # 2 total cpu time : 311.9 secs av.it.: 9.7 thresh= 1.287E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.679E-04 iter # 3 total cpu time : 315.3 secs av.it.: 8.2 thresh= 2.584E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.281E-06 iter # 4 total cpu time : 319.1 secs av.it.: 9.9 thresh= 1.132E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.112E-08 iter # 5 total cpu time : 322.8 secs av.it.: 9.6 thresh= 2.028E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.894E-09 iter # 6 total cpu time : 326.6 secs av.it.: 9.8 thresh= 6.240E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.629E-10 iter # 7 total cpu time : 330.4 secs av.it.: 10.0 thresh= 1.905E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.387E-11 iter # 8 total cpu time : 334.4 secs av.it.: 10.2 thresh= 6.624E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.183E-11 iter # 9 total cpu time : 338.1 secs av.it.: 9.6 thresh= 3.440E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.111E-12 iter # 10 total cpu time : 341.9 secs av.it.: 10.1 thresh= 1.054E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.737E-12 iter # 11 total cpu time : 345.4 secs av.it.: 9.0 thresh= 1.318E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.263E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 349.1 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.725E-06 iter # 2 total cpu time : 353.0 secs av.it.: 10.3 thresh= 2.174E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.072E-06 iter # 3 total cpu time : 356.7 secs av.it.: 9.5 thresh= 2.252E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.755E-07 iter # 4 total cpu time : 360.4 secs av.it.: 9.0 thresh= 5.249E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.786E-08 iter # 5 total cpu time : 364.1 secs av.it.: 9.2 thresh= 1.669E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.674E-09 iter # 6 total cpu time : 367.8 secs av.it.: 9.8 thresh= 4.092E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.132E-10 iter # 7 total cpu time : 371.7 secs av.it.: 10.1 thresh= 1.064E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.883E-11 iter # 8 total cpu time : 375.5 secs av.it.: 10.0 thresh= 4.340E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.666E-12 iter # 9 total cpu time : 379.4 secs av.it.: 10.2 thresh= 1.291E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.509E-12 iter # 10 total cpu time : 383.0 secs av.it.: 9.2 thresh= 1.228E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.740E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 386.9 secs av.it.: 6.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.712E-05 iter # 2 total cpu time : 390.8 secs av.it.: 10.1 thresh= 6.093E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.053E-04 iter # 3 total cpu time : 394.3 secs av.it.: 8.4 thresh= 1.026E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.388E-06 iter # 4 total cpu time : 398.0 secs av.it.: 9.3 thresh= 1.545E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.931E-08 iter # 5 total cpu time : 401.8 secs av.it.: 9.8 thresh= 1.390E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.405E-09 iter # 6 total cpu time : 405.7 secs av.it.: 10.1 thresh= 3.748E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.530E-10 iter # 7 total cpu time : 409.4 secs av.it.: 9.8 thresh= 2.128E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.346E-11 iter # 8 total cpu time : 413.3 secs av.it.: 9.9 thresh= 5.785E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.307E-12 iter # 9 total cpu time : 417.2 secs av.it.: 10.0 thresh= 1.519E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.493E-13 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 420.9 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.815E-06 iter # 2 total cpu time : 424.8 secs av.it.: 10.3 thresh= 2.194E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.950E-06 iter # 3 total cpu time : 428.5 secs av.it.: 9.4 thresh= 2.439E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.400E-07 iter # 4 total cpu time : 432.0 secs av.it.: 8.7 thresh= 7.349E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.292E-08 iter # 5 total cpu time : 435.7 secs av.it.: 9.5 thresh= 1.514E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.432E-09 iter # 6 total cpu time : 439.5 secs av.it.: 9.8 thresh= 3.784E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.844E-11 iter # 7 total cpu time : 443.5 secs av.it.: 10.2 thresh= 8.273E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.784E-11 iter # 8 total cpu time : 447.3 secs av.it.: 10.0 thresh= 4.224E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.474E-12 iter # 9 total cpu time : 451.3 secs av.it.: 10.1 thresh= 1.214E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.913E-12 iter # 10 total cpu time : 454.8 secs av.it.: 8.8 thresh= 1.383E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.419E-13 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 458.7 secs av.it.: 6.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.646E-05 iter # 2 total cpu time : 462.6 secs av.it.: 10.3 thresh= 4.058E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.763E-05 iter # 3 total cpu time : 466.2 secs av.it.: 9.1 thresh= 4.198E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.109E-06 iter # 4 total cpu time : 469.7 secs av.it.: 8.7 thresh= 1.763E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.378E-08 iter # 5 total cpu time : 473.5 secs av.it.: 10.0 thresh= 1.174E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.184E-09 iter # 6 total cpu time : 477.3 secs av.it.: 10.1 thresh= 3.441E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.798E-10 iter # 7 total cpu time : 481.1 secs av.it.: 9.9 thresh= 1.949E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.140E-11 iter # 8 total cpu time : 484.8 secs av.it.: 9.7 thresh= 7.169E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.559E-12 iter # 9 total cpu time : 488.8 secs av.it.: 10.0 thresh= 1.600E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.391E-12 iter # 10 total cpu time : 492.3 secs av.it.: 9.0 thresh= 1.179E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.344E-13 End of self-consistent calculation Convergence has been achieved Representation # 7 mode # 7 Self-consistent Calculation iter # 1 total cpu time : 496.1 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.110E-05 iter # 2 total cpu time : 499.9 secs av.it.: 9.7 thresh= 9.005E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.379E-04 iter # 3 total cpu time : 503.2 secs av.it.: 8.3 thresh= 1.838E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.183E-07 iter # 4 total cpu time : 507.0 secs av.it.: 9.9 thresh= 5.642E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.684E-08 iter # 5 total cpu time : 510.9 secs av.it.: 9.6 thresh= 1.638E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.974E-09 iter # 6 total cpu time : 514.7 secs av.it.: 9.8 thresh= 4.443E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.871E-11 iter # 7 total cpu time : 518.5 secs av.it.: 10.2 thresh= 9.419E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.115E-11 iter # 8 total cpu time : 522.5 secs av.it.: 10.3 thresh= 3.339E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.040E-11 iter # 9 total cpu time : 526.3 secs av.it.: 9.2 thresh= 3.224E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.899E-12 iter # 10 total cpu time : 529.9 secs av.it.: 9.4 thresh= 1.378E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.878E-13 End of self-consistent calculation Convergence has been achieved Representation # 8 mode # 8 Self-consistent Calculation iter # 1 total cpu time : 533.7 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.101E-05 iter # 2 total cpu time : 537.5 secs av.it.: 9.7 thresh= 9.000E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.370E-04 iter # 3 total cpu time : 540.8 secs av.it.: 8.3 thresh= 1.836E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.231E-07 iter # 4 total cpu time : 544.6 secs av.it.: 9.9 thresh= 5.684E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.599E-08 iter # 5 total cpu time : 548.4 secs av.it.: 9.7 thresh= 1.612E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.062E-09 iter # 6 total cpu time : 552.2 secs av.it.: 9.8 thresh= 4.541E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.671E-11 iter # 7 total cpu time : 556.2 secs av.it.: 10.2 thresh= 9.312E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.200E-11 iter # 8 total cpu time : 560.1 secs av.it.: 10.4 thresh= 3.464E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.211E-11 iter # 9 total cpu time : 563.7 secs av.it.: 9.1 thresh= 3.480E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.833E-12 iter # 10 total cpu time : 567.4 secs av.it.: 9.5 thresh= 1.354E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.014E-13 End of self-consistent calculation Convergence has been achieved Representation # 9 mode # 9 Self-consistent Calculation iter # 1 total cpu time : 571.5 secs av.it.: 5.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.260E-07 iter # 2 total cpu time : 575.3 secs av.it.: 9.9 thresh= 6.527E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.455E-08 iter # 3 total cpu time : 579.0 secs av.it.: 9.8 thresh= 1.567E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.281E-09 iter # 4 total cpu time : 582.6 secs av.it.: 9.1 thresh= 3.578E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.617E-11 iter # 5 total cpu time : 586.3 secs av.it.: 9.8 thresh= 4.021E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.786E-14 End of self-consistent calculation Convergence has been achieved Representation # 10 mode # 10 Self-consistent Calculation iter # 1 total cpu time : 590.1 secs av.it.: 6.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.653E-06 iter # 2 total cpu time : 594.0 secs av.it.: 10.2 thresh= 1.911E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.817E-07 iter # 3 total cpu time : 597.8 secs av.it.: 9.9 thresh= 4.263E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.576E-09 iter # 4 total cpu time : 601.5 secs av.it.: 9.5 thresh= 3.970E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.474E-11 iter # 5 total cpu time : 605.3 secs av.it.: 9.5 thresh= 9.734E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.248E-13 End of self-consistent calculation Convergence has been achieved Representation # 11 mode # 11 Self-consistent Calculation iter # 1 total cpu time : 609.1 secs av.it.: 6.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.653E-06 iter # 2 total cpu time : 613.0 secs av.it.: 10.2 thresh= 1.911E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.817E-07 iter # 3 total cpu time : 616.8 secs av.it.: 9.9 thresh= 4.263E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.576E-09 iter # 4 total cpu time : 620.5 secs av.it.: 9.5 thresh= 3.970E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.475E-11 iter # 5 total cpu time : 624.1 secs av.it.: 9.5 thresh= 9.734E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.248E-13 End of self-consistent calculation Convergence has been achieved Representation # 12 mode # 12 Self-consistent Calculation iter # 1 total cpu time : 627.5 secs av.it.: 5.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.260E-07 iter # 2 total cpu time : 631.3 secs av.it.: 10.0 thresh= 6.527E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.454E-08 iter # 3 total cpu time : 635.1 secs av.it.: 9.8 thresh= 1.567E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.281E-09 iter # 4 total cpu time : 638.7 secs av.it.: 9.1 thresh= 3.579E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.617E-11 iter # 5 total cpu time : 642.4 secs av.it.: 9.8 thresh= 4.021E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.783E-14 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 0.384900179 0.000000000 2 0.333333333 -0.192450090 0.000000000 3 0.000000000 -0.384900179 0.000000000 4 0.333333333 0.192450090 0.000000000 5 -0.333333333 0.192450090 0.000000000 6 -0.333333333 -0.192450090 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.384900179 0.000000000 ) ************************************************************************** freq ( 1) = 7.034080 [THz] = 234.631669 [cm-1] freq ( 2) = 7.786480 [THz] = 259.729019 [cm-1] freq ( 3) = 10.243736 [THz] = 341.694265 [cm-1] freq ( 4) = 12.862826 [THz] = 429.057698 [cm-1] freq ( 5) = 13.685320 [THz] = 456.493134 [cm-1] freq ( 6) = 15.869671 [THz] = 529.355242 [cm-1] freq ( 7) = 21.507838 [THz] = 717.424239 [cm-1] freq ( 8) = 22.169811 [THz] = 739.505307 [cm-1] freq ( 9) = 22.216431 [THz] = 741.060355 [cm-1] freq ( 10) = 22.875330 [THz] = 763.038867 [cm-1] freq ( 11) = 24.722794 [THz] = 824.663656 [cm-1] freq ( 12) = 26.362413 [THz] = 879.355444 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1- 1) = 234.6 [cm-1] --> A'' freq ( 2- 2) = 259.7 [cm-1] --> A' freq ( 3- 3) = 341.7 [cm-1] --> A'' freq ( 4- 4) = 429.1 [cm-1] --> A' freq ( 5- 5) = 456.5 [cm-1] --> A' freq ( 6- 6) = 529.4 [cm-1] --> A' freq ( 7- 7) = 717.4 [cm-1] --> A' freq ( 8- 8) = 739.5 [cm-1] --> A'' freq ( 9- 9) = 741.1 [cm-1] --> A' freq ( 10- 10) = 763.0 [cm-1] --> A'' freq ( 11- 11) = 824.7 [cm-1] --> A' freq ( 12- 12) = 879.4 [cm-1] --> A' Calculation of q = 0.0000000 0.3849002 -0.3047204 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 379 379 139 9741 9741 2093 Title: Phonons for SiC bravais-lattice index = 4 lattice parameter (alat) = 5.8464 a.u. unit-cell volume = 283.9711 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.846442 celldm(2)= 0.000000 celldm(3)= 1.640848 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.640848 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.609441 ) PseudoPot. # 1 for Si read from file: ./Si_ONCV_PBE-1.2.upf MD5 check sum: 7f029a58b69e3aa87b46a36c608bf45e Pseudo is Norm-conserving, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 PseudoPot. # 2 for C read from file: ./C_ONCV_PBE-1.2.upf MD5 check sum: 1a5f83a7b1f58d24996abe00ed223ac6 Pseudo is Norm-conserving, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) C 4.00 12.01078 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.5000005 0.2886748 1.6401228 ) 2 Si tau( 2) = ( -0.0000005 0.5773505 0.8196986 ) 3 C tau( 3) = ( 0.5000005 0.2886748 0.6160437 ) 4 C tau( 4) = ( -0.0000005 0.5773505 1.4364679 ) number of k points= 168 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 9741 G-vectors FFT dimensions: ( 24, 24, 40) Estimated max dynamical RAM per process > 10.53 MB Estimated total dynamical RAM > 168.45 MB The potential is recalculated from file : ./_ph0/sic.q_4/sic.save/charge-density Starting wfcs are 0 atomic + 32 random wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 19.5 total cpu time spent up to now is 102.3 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied, lowest unoccupied level (ev): 9.4486 11.7480 Writing output data file ./_ph0/sic.q_4/sic.save/ Phonons for SiC bravais-lattice index = 4 lattice parameter (alat) = 5.8464 a.u. unit-cell volume = 283.9711 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 160.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.84644 celldm(2)= 0.00000 celldm(3)= 1.64085 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 1.6408 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 0.6094 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Si 28.0855 tau( 1) = ( 0.50000 0.28867 1.64012 ) 2 Si 28.0855 tau( 2) = ( -0.00000 0.57735 0.81970 ) 3 C 12.0108 tau( 3) = ( 0.50000 0.28867 0.61604 ) 4 C 12.0108 tau( 4) = ( -0.00000 0.57735 1.43647 ) Computing dynamical matrix for q = ( 0.0000000 0.3849002 -0.3047204 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 138.5299 ( 9741 G-vectors) FFT grid: ( 24, 24, 40) number of k points= 168 PseudoPot. # 1 for Si read from file: ./Si_ONCV_PBE-1.2.upf MD5 check sum: 7f029a58b69e3aa87b46a36c608bf45e Pseudo is Norm-conserving, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 PseudoPot. # 2 for C read from file: ./C_ONCV_PBE-1.2.upf MD5 check sum: 1a5f83a7b1f58d24996abe00ed223ac6 Pseudo is Norm-conserving, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Mode symmetry, C_s (m) point group: Atomic displacements: There are 12 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 Representation 7 1 modes -A' To be done Representation 8 1 modes -A' To be done Representation 9 1 modes -A'' To be done Representation 10 1 modes -A'' To be done Representation 11 1 modes -A'' To be done Representation 12 1 modes -A'' To be done Alpha used in Ewald sum = 1.6000 PHONON : 2h41m CPU 11m29.46s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 693.6 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.395E-05 iter # 2 total cpu time : 697.7 secs av.it.: 10.0 thresh= 8.599E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.694E-04 iter # 3 total cpu time : 701.5 secs av.it.: 8.9 thresh= 1.301E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.242E-07 iter # 4 total cpu time : 705.8 secs av.it.: 10.0 thresh= 7.240E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.842E-08 iter # 5 total cpu time : 710.0 secs av.it.: 9.9 thresh= 1.686E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.660E-10 iter # 6 total cpu time : 714.1 secs av.it.: 10.0 thresh= 1.913E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.533E-11 iter # 7 total cpu time : 718.1 secs av.it.: 9.3 thresh= 3.916E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.673E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 722.5 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.859E-05 iter # 2 total cpu time : 726.6 secs av.it.: 10.0 thresh= 8.865E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.807E-04 iter # 3 total cpu time : 730.4 secs av.it.: 8.8 thresh= 1.344E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.683E-07 iter # 4 total cpu time : 734.5 secs av.it.: 10.0 thresh= 7.538E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.731E-08 iter # 5 total cpu time : 738.8 secs av.it.: 9.9 thresh= 1.653E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.733E-10 iter # 6 total cpu time : 743.0 secs av.it.: 10.0 thresh= 1.932E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.305E-11 iter # 7 total cpu time : 746.9 secs av.it.: 9.2 thresh= 3.612E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.811E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 750.9 secs av.it.: 6.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.952E-05 iter # 2 total cpu time : 755.0 secs av.it.: 10.0 thresh= 4.418E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.842E-05 iter # 3 total cpu time : 758.9 secs av.it.: 8.9 thresh= 6.958E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.744E-08 iter # 4 total cpu time : 763.0 secs av.it.: 9.8 thresh= 1.935E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.749E-09 iter # 5 total cpu time : 767.3 secs av.it.: 10.2 thresh= 4.182E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.578E-10 iter # 6 total cpu time : 771.4 secs av.it.: 10.0 thresh= 2.140E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.109E-12 iter # 7 total cpu time : 775.6 secs av.it.: 9.6 thresh= 3.018E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.020E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 779.9 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.294E-05 iter # 2 total cpu time : 784.1 secs av.it.: 10.1 thresh= 7.276E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.184E-04 iter # 3 total cpu time : 787.9 secs av.it.: 8.8 thresh= 1.088E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.596E-07 iter # 4 total cpu time : 792.3 secs av.it.: 10.1 thresh= 5.997E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.223E-08 iter # 5 total cpu time : 796.5 secs av.it.: 9.8 thresh= 1.795E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.700E-10 iter # 6 total cpu time : 800.7 secs av.it.: 9.8 thresh= 2.168E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.991E-11 iter # 7 total cpu time : 804.8 secs av.it.: 9.4 thresh= 7.740E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.172E-12 iter # 8 total cpu time : 808.8 secs av.it.: 9.7 thresh= 1.083E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.164E-13 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 812.8 secs av.it.: 6.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.929E-05 iter # 2 total cpu time : 817.0 secs av.it.: 10.0 thresh= 4.392E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.782E-05 iter # 3 total cpu time : 820.8 secs av.it.: 8.9 thresh= 6.915E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.839E-08 iter # 4 total cpu time : 824.8 secs av.it.: 9.8 thresh= 1.959E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.020E-09 iter # 5 total cpu time : 829.2 secs av.it.: 10.2 thresh= 4.494E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.981E-10 iter # 6 total cpu time : 833.4 secs av.it.: 10.0 thresh= 2.232E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.718E-12 iter # 7 total cpu time : 837.5 secs av.it.: 9.5 thresh= 3.117E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.845E-13 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 841.7 secs av.it.: 6.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.826E-05 iter # 2 total cpu time : 845.9 secs av.it.: 10.1 thresh= 6.947E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.068E-04 iter # 3 total cpu time : 849.8 secs av.it.: 8.8 thresh= 1.033E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.213E-07 iter # 4 total cpu time : 854.0 secs av.it.: 10.1 thresh= 5.668E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.231E-08 iter # 5 total cpu time : 858.1 secs av.it.: 9.8 thresh= 1.797E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.264E-10 iter # 6 total cpu time : 862.2 secs av.it.: 9.7 thresh= 2.294E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.540E-11 iter # 7 total cpu time : 866.3 secs av.it.: 9.5 thresh= 8.683E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.196E-12 iter # 8 total cpu time : 870.2 secs av.it.: 9.5 thresh= 1.094E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.885E-13 End of self-consistent calculation Convergence has been achieved Representation # 7 mode # 7 Self-consistent Calculation iter # 1 total cpu time : 874.2 secs av.it.: 6.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.118E-05 iter # 2 total cpu time : 878.5 secs av.it.: 10.1 thresh= 5.584E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.583E-05 iter # 3 total cpu time : 882.3 secs av.it.: 8.9 thresh= 8.708E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.255E-07 iter # 4 total cpu time : 886.3 secs av.it.: 9.8 thresh= 3.543E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.773E-09 iter # 5 total cpu time : 890.5 secs av.it.: 10.0 thresh= 8.230E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.748E-10 iter # 6 total cpu time : 894.8 secs av.it.: 9.9 thresh= 1.658E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.442E-12 iter # 7 total cpu time : 899.0 secs av.it.: 10.0 thresh= 2.108E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.047E-13 End of self-consistent calculation Convergence has been achieved Representation # 8 mode # 8 Self-consistent Calculation iter # 1 total cpu time : 903.4 secs av.it.: 6.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.140E-05 iter # 2 total cpu time : 907.5 secs av.it.: 10.0 thresh= 5.604E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.641E-05 iter # 3 total cpu time : 911.4 secs av.it.: 8.9 thresh= 8.741E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.242E-07 iter # 4 total cpu time : 915.6 secs av.it.: 9.9 thresh= 3.525E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.557E-09 iter # 5 total cpu time : 919.8 secs av.it.: 10.0 thresh= 8.097E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.810E-10 iter # 6 total cpu time : 923.9 secs av.it.: 10.0 thresh= 1.676E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.347E-12 iter # 7 total cpu time : 928.1 secs av.it.: 10.0 thresh= 2.085E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.102E-13 End of self-consistent calculation Convergence has been achieved Representation # 9 mode # 9 Self-consistent Calculation iter # 1 total cpu time : 932.2 secs av.it.: 5.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.986E-07 iter # 2 total cpu time : 936.3 secs av.it.: 10.0 thresh= 6.314E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.829E-08 iter # 3 total cpu time : 940.4 secs av.it.: 9.8 thresh= 1.352E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.160E-09 iter # 4 total cpu time : 944.2 secs av.it.: 9.0 thresh= 3.406E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.732E-12 iter # 5 total cpu time : 948.2 secs av.it.: 9.8 thresh= 1.653E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.727E-14 End of self-consistent calculation Convergence has been achieved Representation # 10 mode # 10 Self-consistent Calculation iter # 1 total cpu time : 952.3 secs av.it.: 6.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.595E-06 iter # 2 total cpu time : 956.4 secs av.it.: 10.2 thresh= 1.896E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.530E-07 iter # 3 total cpu time : 960.5 secs av.it.: 9.9 thresh= 3.912E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.319E-09 iter # 4 total cpu time : 964.2 secs av.it.: 8.8 thresh= 3.632E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.028E-12 iter # 5 total cpu time : 968.1 secs av.it.: 9.6 thresh= 2.833E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.909E-14 End of self-consistent calculation Convergence has been achieved Representation # 11 mode # 11 Self-consistent Calculation iter # 1 total cpu time : 972.2 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.595E-06 iter # 2 total cpu time : 976.4 secs av.it.: 10.2 thresh= 1.896E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.531E-07 iter # 3 total cpu time : 980.4 secs av.it.: 9.9 thresh= 3.912E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.319E-09 iter # 4 total cpu time : 984.1 secs av.it.: 8.8 thresh= 3.632E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.027E-12 iter # 5 total cpu time : 988.0 secs av.it.: 9.6 thresh= 2.833E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.911E-14 End of self-consistent calculation Convergence has been achieved Representation # 12 mode # 12 Self-consistent Calculation iter # 1 total cpu time : 991.8 secs av.it.: 5.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.987E-07 iter # 2 total cpu time : 995.9 secs av.it.: 10.0 thresh= 6.314E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.830E-08 iter # 3 total cpu time : 999.9 secs av.it.: 9.8 thresh= 1.353E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.160E-09 iter # 4 total cpu time : 1003.7 secs av.it.: 9.0 thresh= 3.405E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.732E-12 iter # 5 total cpu time : 1007.7 secs av.it.: 9.8 thresh= 1.653E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.724E-14 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 0.384900179 -0.304720414 2 0.333333333 -0.192450090 -0.304720414 3 0.000000000 -0.384900179 -0.304720414 4 0.333333333 0.192450090 -0.304720414 5 -0.333333333 0.192450090 -0.304720414 6 -0.333333333 -0.192450090 -0.304720414 Diagonalizing the dynamical matrix q = ( 0.000000000 0.384900179 -0.304720414 ) ************************************************************************** freq ( 1) = 9.036621 [THz] = 301.429232 [cm-1] freq ( 2) = 9.036621 [THz] = 301.429232 [cm-1] freq ( 3) = 9.394992 [THz] = 313.383192 [cm-1] freq ( 4) = 9.394992 [THz] = 313.383192 [cm-1] freq ( 5) = 15.558073 [THz] = 518.961456 [cm-1] freq ( 6) = 15.558073 [THz] = 518.961456 [cm-1] freq ( 7) = 22.476351 [THz] = 749.730379 [cm-1] freq ( 8) = 22.476351 [THz] = 749.730379 [cm-1] freq ( 9) = 22.504794 [THz] = 750.679134 [cm-1] freq ( 10) = 22.504794 [THz] = 750.679134 [cm-1] freq ( 11) = 25.366568 [THz] = 846.137636 [cm-1] freq ( 12) = 25.366568 [THz] = 846.137636 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1- 1) = 301.4 [cm-1] --> A'' freq ( 2- 2) = 301.4 [cm-1] --> A'' freq ( 3- 3) = 313.4 [cm-1] --> A' freq ( 4- 4) = 313.4 [cm-1] --> A' freq ( 5- 5) = 519.0 [cm-1] --> A' freq ( 6- 6) = 519.0 [cm-1] --> A' freq ( 7- 7) = 749.7 [cm-1] --> A'' freq ( 8- 8) = 749.7 [cm-1] --> A'' freq ( 9- 9) = 750.7 [cm-1] --> A' freq ( 10- 10) = 750.7 [cm-1] --> A' freq ( 11- 11) = 846.1 [cm-1] --> A' freq ( 12- 12) = 846.1 [cm-1] --> A' Calculation of q = 0.3333333 0.5773503 0.0000000 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 379 379 151 9741 9741 2273 Title: Phonons for SiC bravais-lattice index = 4 lattice parameter (alat) = 5.8464 a.u. unit-cell volume = 283.9711 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.846442 celldm(2)= 0.000000 celldm(3)= 1.640848 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.640848 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.609441 ) PseudoPot. # 1 for Si read from file: ./Si_ONCV_PBE-1.2.upf MD5 check sum: 7f029a58b69e3aa87b46a36c608bf45e Pseudo is Norm-conserving, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 PseudoPot. # 2 for C read from file: ./C_ONCV_PBE-1.2.upf MD5 check sum: 1a5f83a7b1f58d24996abe00ed223ac6 Pseudo is Norm-conserving, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) C 4.00 12.01078 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.5000005 0.2886748 1.6401228 ) 2 Si tau( 2) = ( -0.0000005 0.5773505 0.8196986 ) 3 C tau( 3) = ( 0.5000005 0.2886748 0.6160437 ) 4 C tau( 4) = ( -0.0000005 0.5773505 1.4364679 ) number of k points= 80 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0000000 k( 3) = ( 0.0000000 0.0000000 0.1523602), wk = 0.0138889 k( 4) = ( 0.3333333 0.5773503 0.1523602), wk = 0.0000000 k( 5) = ( 0.0000000 0.0000000 -0.3047204), wk = 0.0138889 k( 6) = ( 0.3333333 0.5773503 -0.3047204), wk = 0.0000000 k( 7) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0833333 k( 8) = ( 0.3333333 0.7698004 0.0000000), wk = 0.0000000 k( 9) = ( 0.0000000 0.1924501 0.1523602), wk = 0.0833333 k( 10) = ( 0.3333333 0.7698004 0.1523602), wk = 0.0000000 k( 11) = ( 0.0000000 0.1924501 -0.3047204), wk = 0.0833333 k( 12) = ( 0.3333333 0.7698004 -0.3047204), wk = 0.0000000 k( 13) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0833333 k( 14) = ( 0.3333333 0.9622504 0.0000000), wk = 0.0000000 k( 15) = ( 0.0000000 0.3849002 0.1523602), wk = 0.0833333 k( 16) = ( 0.3333333 0.9622504 0.1523602), wk = 0.0000000 k( 17) = ( 0.0000000 0.3849002 -0.3047204), wk = 0.0833333 k( 18) = ( 0.3333333 0.9622504 -0.3047204), wk = 0.0000000 k( 19) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0416667 k( 20) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0000000 k( 21) = ( 0.0000000 -0.5773503 0.1523602), wk = 0.0416667 k( 22) = ( 0.3333333 0.0000000 0.1523602), wk = 0.0000000 k( 23) = ( 0.0000000 -0.5773503 -0.3047204), wk = 0.0416667 k( 24) = ( 0.3333333 0.0000000 -0.3047204), wk = 0.0000000 k( 25) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0416667 k( 26) = ( 0.5000000 0.8660254 0.0000000), wk = 0.0000000 k( 27) = ( 0.1666667 0.2886751 0.1523602), wk = 0.0416667 k( 28) = ( 0.5000000 0.8660254 0.1523602), wk = 0.0000000 k( 29) = ( 0.1666667 0.2886751 -0.3047204), wk = 0.0416667 k( 30) = ( 0.5000000 0.8660254 -0.3047204), wk = 0.0000000 k( 31) = ( 0.1666667 0.4811252 0.0000000), wk = 0.0833333 k( 32) = ( 0.5000000 1.0584755 0.0000000), wk = 0.0000000 k( 33) = ( 0.1666667 0.4811252 0.1523602), wk = 0.0833333 k( 34) = ( 0.5000000 1.0584755 0.1523602), wk = 0.0000000 k( 35) = ( 0.1666667 0.4811252 -0.3047204), wk = 0.0833333 k( 36) = ( 0.5000000 1.0584755 -0.3047204), wk = 0.0000000 k( 37) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0138889 k( 38) = ( 0.6666667 1.1547005 0.0000000), wk = 0.0000000 k( 39) = ( 0.3333333 0.5773503 0.1523602), wk = 0.0138889 k( 40) = ( 0.6666667 1.1547005 0.1523602), wk = 0.0000000 k( 41) = ( 0.3333333 0.5773503 -0.3047204), wk = 0.0138889 k( 42) = ( 0.6666667 1.1547005 -0.3047204), wk = 0.0000000 k( 43) = ( 0.0000000 0.0000000 -0.1523602), wk = 0.0138889 k( 44) = ( 0.3333333 0.5773503 -0.1523602), wk = 0.0000000 k( 45) = ( 0.0000000 -0.1924501 -0.1523602), wk = 0.0833333 k( 46) = ( 0.3333333 0.3849002 -0.1523602), wk = 0.0000000 k( 47) = ( 0.0000000 -0.3849002 -0.1523602), wk = 0.0833333 k( 48) = ( 0.3333333 0.1924501 -0.1523602), wk = 0.0000000 k( 49) = ( 0.0000000 0.5773503 -0.1523602), wk = 0.0416667 k( 50) = ( 0.3333333 1.1547005 -0.1523602), wk = 0.0000000 k( 51) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0416667 k( 52) = ( 0.6666667 0.5773503 0.0000000), wk = 0.0000000 k( 53) = ( 0.3333333 0.0000000 0.1523602), wk = 0.0416667 k( 54) = ( 0.6666667 0.5773503 0.1523602), wk = 0.0000000 k( 55) = ( -0.1666667 -0.2886751 -0.1523602), wk = 0.0416667 k( 56) = ( 0.1666667 0.2886751 -0.1523602), wk = 0.0000000 k( 57) = ( 0.1666667 0.2886751 -0.1523602), wk = 0.0416667 k( 58) = ( 0.5000000 0.8660254 -0.1523602), wk = 0.0000000 k( 59) = ( 0.3333333 0.0000000 -0.3047204), wk = 0.0416667 k( 60) = ( 0.6666667 0.5773503 -0.3047204), wk = 0.0000000 k( 61) = ( 0.5000000 0.0962250 0.0000000), wk = 0.0833333 k( 62) = ( 0.8333333 0.6735753 0.0000000), wk = 0.0000000 k( 63) = ( 0.5000000 0.0962250 0.1523602), wk = 0.0833333 k( 64) = ( 0.8333333 0.6735753 0.1523602), wk = 0.0000000 k( 65) = ( -0.1666667 -0.4811252 -0.1523602), wk = 0.0833333 k( 66) = ( 0.1666667 0.0962250 -0.1523602), wk = 0.0000000 k( 67) = ( 0.1666667 0.4811252 -0.1523602), wk = 0.0833333 k( 68) = ( 0.5000000 1.0584755 -0.1523602), wk = 0.0000000 k( 69) = ( 0.5000000 0.0962250 -0.3047204), wk = 0.0833333 k( 70) = ( 0.8333333 0.6735753 -0.3047204), wk = 0.0000000 k( 71) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0138889 k( 72) = ( 1.0000000 0.5773503 0.0000000), wk = 0.0000000 k( 73) = ( 0.6666667 0.0000000 0.1523602), wk = 0.0138889 k( 74) = ( 1.0000000 0.5773503 0.1523602), wk = 0.0000000 k( 75) = ( -0.3333333 -0.5773503 -0.1523602), wk = 0.0138889 k( 76) = ( 0.0000000 0.0000000 -0.1523602), wk = 0.0000000 k( 77) = ( 0.3333333 0.5773503 -0.1523602), wk = 0.0138889 k( 78) = ( 0.6666667 1.1547005 -0.1523602), wk = 0.0000000 k( 79) = ( 0.6666667 0.0000000 -0.3047204), wk = 0.0138889 k( 80) = ( 1.0000000 0.5773503 -0.3047204), wk = 0.0000000 Dense grid: 9741 G-vectors FFT dimensions: ( 24, 24, 40) Estimated max dynamical RAM per process > 10.54 MB Estimated total dynamical RAM > 168.59 MB The potential is recalculated from file : ./_ph0/sic.q_5/sic.save/charge-density Starting wfcs are 0 atomic + 32 random wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 19.4 total cpu time spent up to now is 125.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1213 PWs) bands (ev): -6.0271 -2.5400 0.8364 8.1472 8.1472 9.3553 9.4485 9.4486 14.0572 15.4071 16.0238 16.0238 17.0537 18.2996 18.2996 20.6888 20.7429 20.7429 22.2518 24.2930 24.2930 25.9345 26.7835 29.5386 29.5386 30.2247 34.3547 34.3548 35.9281 36.9330 36.9331 39.7991 k = 0.3333 0.5774 0.0000 ( 1200 PWs) bands (ev): -1.6223 -1.6223 2.8141 3.1839 3.1840 5.4651 5.4652 5.6766 11.7480 17.5573 18.2341 18.2341 18.9651 18.9652 20.7694 20.7694 21.7499 23.5557 23.5557 24.7320 28.2542 28.5076 31.7850 31.7850 33.3227 33.7967 35.2604 35.2605 36.2484 36.2484 39.9026 40.3924 k = 0.0000 0.0000 0.1524 ( 1213 PWs) bands (ev): -5.7277 -3.5237 2.3098 7.8344 8.3104 8.3104 9.2335 9.2335 14.3424 16.1497 16.1497 16.2533 16.6216 17.6804 17.6805 19.9894 21.7068 21.7068 22.9554 25.4586 25.4587 26.2147 27.3916 27.5730 27.5730 30.5346 32.0976 32.0976 36.7792 37.7057 38.9106 39.4089 k = 0.3333 0.5774 0.1524 ( 1215 PWs) bands (ev): -1.4946 -1.4946 2.3362 2.3362 3.0938 5.0087 6.6659 6.6660 12.9529 15.9141 15.9141 17.2247 19.5180 19.5180 21.3610 21.8266 21.8266 22.3157 24.2709 24.2709 29.2860 30.5676 32.1824 32.1824 34.1541 34.1676 34.6729 34.6730 36.1524 36.1525 38.7554 39.4515 k = 0.0000 0.0000-0.3047 ( 1196 PWs) bands (ev): -4.8509 -4.8509 5.0279 5.0279 8.7459 8.7459 8.7460 8.7460 15.1632 15.1632 16.7132 16.7132 16.7132 16.7132 18.4193 18.4193 24.1229 24.1230 24.1230 24.1230 24.5430 24.5430 28.6331 28.6331 28.6332 28.6332 30.3700 30.3700 35.3481 35.3481 40.4707 40.4707 k = 0.3333 0.5774-0.3047 ( 1224 PWs) bands (ev): -1.3420 -1.3420 1.7420 1.7420 3.8934 3.8934 7.7374 7.7374 14.4084 14.4084 15.4373 15.4373 19.6682 19.6682 20.9808 20.9808 21.9313 21.9313 25.6642 25.6642 30.6186 30.6186 31.6595 31.6595 35.2311 35.2311 35.3279 35.3279 36.1678 36.1678 38.3746 38.3746 k = 0.0000 0.1925 0.0000 ( 1206 PWs) bands (ev): -5.5554 -2.1446 1.2640 5.9777 7.4684 7.8585 8.9910 9.1731 14.2256 16.0406 16.4531 16.6074 16.8015 18.4083 18.8933 19.2654 20.4485 20.5142 24.0109 26.1043 26.3393 27.2911 28.5535 28.9990 29.2013 32.0079 33.8434 35.0433 35.1622 35.7329 37.1946 39.9120 k = 0.3333 0.7698 0.0000 ( 1218 PWs) bands (ev): -3.0235 -0.9793 2.0181 3.6214 4.1116 4.8307 6.6630 7.0517 12.8795 14.6554 16.9756 17.6720 18.6463 19.4415 20.1475 20.9930 22.6236 23.0702 25.7403 26.2748 27.4219 28.8620 30.6325 31.4193 32.5440 33.6831 34.0579 35.3286 35.9222 37.2098 37.8740 38.8541 k = 0.0000 0.1925 0.1524 ( 1205 PWs) bands (ev): -5.2588 -3.0923 2.6417 6.2482 7.0459 7.6667 8.4003 8.8521 14.1605 15.8112 16.1414 17.1063 17.2278 17.9634 18.8665 19.9571 20.6836 21.1953 24.0829 26.1533 26.3866 27.0417 27.9458 28.7473 29.1193 31.9665 33.0172 33.4794 35.7463 37.6365 38.2624 38.3918 k = 0.3333 0.7698 0.1524 ( 1215 PWs) bands (ev): -2.7703 -1.2859 1.6423 3.0316 4.6382 5.5738 6.4449 7.5560 13.3149 14.7909 15.5540 16.9155 17.7889 19.4991 20.8420 21.4745 22.4722 23.5638 25.5508 26.1321 28.0167 29.9963 30.7672 31.3027 32.6770 33.8417 34.1707 34.7200 36.1672 36.7941 38.4736 38.9413 k = 0.0000 0.1925-0.3047 ( 1204 PWs) bands (ev): -4.3936 -4.3935 5.0479 5.0479 7.1089 7.1089 8.2024 8.2024 14.7455 14.7455 16.8939 16.8939 17.8976 17.8976 18.8706 18.8706 22.7498 22.7498 23.4508 23.4508 27.0784 27.0784 28.6841 28.6841 30.3968 30.3968 32.2697 32.2697 36.2898 36.2899 39.1681 39.1681 k = 0.3333 0.7698-0.3047 ( 1216 PWs) bands (ev): -2.0810 -2.0810 1.9927 1.9927 5.4019 5.4019 7.4214 7.4214 13.8197 13.8197 15.9166 15.9166 18.1693 18.1693 21.0068 21.0068 23.4974 23.4974 26.1796 26.1796 29.5123 29.5123 31.1358 31.1358 32.8378 32.8378 34.5562 34.5562 36.7211 36.7211 38.7680 38.7680 k = 0.0000 0.3849 0.0000 ( 1220 PWs) bands (ev): -4.2108 -1.2104 2.0420 3.3156 5.0709 6.5333 7.6390 8.5476 12.7579 14.3219 16.4577 16.8190 17.8423 19.1948 20.2449 21.3458 21.5324 23.1114 23.8865 26.0255 28.3090 29.9117 30.1594 31.1161 31.7070 33.4465 33.6447 34.8761 34.9133 35.9845 37.6230 38.0306 k = 0.3333 0.9623 0.0000 ( 1220 PWs) bands (ev): -4.2108 -1.2104 2.0420 3.3156 5.0709 6.5332 7.6390 8.5476 12.7579 14.3219 16.4577 16.8190 17.8423 19.1949 20.2449 21.3458 21.5324 23.1114 23.8865 26.0255 28.3090 29.9116 30.1594 31.1161 31.7070 33.4464 33.6448 34.8761 34.9133 35.9845 37.6229 38.0306 k = 0.0000 0.3849 0.1524 ( 1214 PWs) bands (ev): -3.9281 -1.9554 2.2963 4.1673 4.5958 6.7574 7.9309 8.1511 12.7250 13.7693 15.6079 17.5777 17.6540 19.3338 20.8342 21.1215 21.7722 23.1341 24.0665 26.4588 26.6611 29.7692 30.9727 31.0213 32.3646 32.6825 33.5613 35.2918 36.1284 36.5502 36.6141 38.7193 k = 0.3333 0.9623 0.1524 ( 1214 PWs) bands (ev): -3.9281 -1.9554 2.2963 4.1673 4.5958 6.7574 7.9309 8.1511 12.7250 13.7693 15.6079 17.5777 17.6540 19.3337 20.8342 21.1215 21.7722 23.1341 24.0666 26.4587 26.6611 29.7692 30.9727 31.0213 32.3646 32.6825 33.5613 35.2918 36.1284 36.5502 36.6141 38.7193 k = 0.0000 0.3849-0.3047 ( 1228 PWs) bands (ev): -3.1177 -3.1177 3.0766 3.0766 6.7020 6.7020 7.3704 7.3704 13.2073 13.2074 15.7452 15.7452 19.5106 19.5106 20.5858 20.5858 23.0581 23.0581 24.1993 24.1993 28.5708 28.5708 31.8386 31.8386 32.6235 32.6235 33.4811 33.4811 36.4971 36.4971 37.7865 37.7866 k = 0.3333 0.9623-0.3047 ( 1228 PWs) bands (ev): -3.1177 -3.1177 3.0766 3.0766 6.7020 6.7020 7.3704 7.3704 13.2073 13.2074 15.7452 15.7452 19.5106 19.5106 20.5857 20.5858 23.0581 23.0581 24.1993 24.1993 28.5708 28.5708 31.8386 31.8386 32.6235 32.6235 33.4811 33.4811 36.4971 36.4971 37.7866 37.7866 k = 0.0000-0.5774 0.0000 ( 1236 PWs) bands (ev): -2.7747 -1.3240 1.7029 3.1803 4.0726 6.1635 6.2106 8.2621 12.1734 13.6497 16.1675 16.5131 19.3426 19.5201 19.6604 21.8496 23.1994 25.0730 25.9448 26.1671 28.6620 29.7810 30.1272 30.9914 31.6224 32.2776 33.4468 34.2781 36.9599 37.5813 37.9017 38.4872 k = 0.3333 0.0000 0.0000 ( 1208 PWs) bands (ev): -4.6419 -1.4515 1.9923 4.2176 5.3341 6.6276 8.0265 8.2167 14.4821 15.1942 16.3288 16.5725 17.3496 18.5787 19.6437 20.1226 21.8479 21.8897 24.8280 26.6290 27.4224 27.7003 29.6701 31.0847 31.9080 32.9126 33.5556 34.5026 35.1391 36.7343 37.8681 38.0250 k = 0.0000-0.5774 0.1524 ( 1214 PWs) bands (ev): -2.5367 -1.4083 1.1337 2.3068 5.3402 6.3968 7.1550 7.8451 12.4949 12.6584 15.9655 16.3850 17.4606 19.2274 21.6262 22.1439 23.4162 25.4112 26.3531 26.9737 27.7247 29.0671 30.1633 30.9887 31.1320 31.1781 35.1199 35.3012 36.0387 37.2915 39.3837 39.4139 k = 0.3333 0.0000 0.1524 ( 1219 PWs) bands (ev): -4.3538 -2.2935 2.8703 4.8722 5.1124 6.2245 7.5592 8.2846 14.4885 14.7436 16.0247 16.7733 18.1464 18.2960 19.4418 20.2704 21.8907 22.1556 24.8404 25.5320 27.9430 28.0528 29.8316 30.9596 32.1159 33.0213 33.8729 35.0195 35.0924 35.6683 37.3769 37.7851 k = 0.0000-0.5774-0.3047 ( 1208 PWs) bands (ev): -1.9273 -1.9273 1.2530 1.2530 7.0385 7.0385 7.1415 7.1415 12.6717 12.6717 14.6182 14.6182 19.7191 19.7191 21.0804 21.0804 24.5414 24.5414 26.8640 26.8640 29.4216 29.4216 30.4130 30.4130 31.0382 31.0382 33.1686 33.1686 38.6941 38.6941 40.1549 40.1549 k = 0.3333 0.0000-0.3047 ( 1204 PWs) bands (ev): -3.5194 -3.5194 4.0781 4.0781 6.4841 6.4841 6.9888 6.9888 14.5584 14.5584 16.8729 16.8729 17.8141 17.8141 19.6021 19.6021 22.6644 22.6644 24.5218 24.5218 28.8251 28.8251 30.5687 30.5687 31.9214 31.9214 33.9348 33.9348 35.8429 35.8429 37.7429 37.7429 k = 0.1667 0.2887 0.0000 ( 1208 PWs) bands (ev): -4.6419 -1.4515 1.9923 4.2176 5.3341 6.6276 8.0265 8.2167 14.4821 15.1942 16.3288 16.5725 17.3497 18.5787 19.6437 20.1226 21.8478 21.8896 24.8280 26.6290 27.4224 27.7004 29.6702 31.0847 31.9079 32.9126 33.5556 34.5026 35.1391 36.7343 37.8681 38.0250 k = 0.5000 0.8660 0.0000 ( 1236 PWs) bands (ev): -2.7747 -1.3240 1.7028 3.1803 4.0726 6.1635 6.2106 8.2621 12.1733 13.6496 16.1675 16.5131 19.3426 19.5201 19.6604 21.8496 23.1994 25.0730 25.9447 26.1671 28.6620 29.7809 30.1272 30.9915 31.6224 32.2776 33.4468 34.2781 36.9599 37.5813 37.9016 38.4871 k = 0.1667 0.2887 0.1524 ( 1219 PWs) bands (ev): -4.3538 -2.2935 2.8703 4.8722 5.1124 6.2246 7.5592 8.2846 14.4884 14.7437 16.0248 16.7733 18.1464 18.2960 19.4417 20.2704 21.8907 22.1556 24.8404 25.5320 27.9430 28.0528 29.8316 30.9596 32.1159 33.0213 33.8729 35.0195 35.0924 35.6683 37.3769 37.7851 k = 0.5000 0.8660 0.1524 ( 1214 PWs) bands (ev): -2.5367 -1.4083 1.1337 2.3069 5.3402 6.3967 7.1550 7.8451 12.4949 12.6583 15.9655 16.3851 17.4606 19.2273 21.6262 22.1439 23.4162 25.4112 26.3531 26.9737 27.7247 29.0671 30.1633 30.9887 31.1321 31.1781 35.1199 35.3012 36.0387 37.2914 39.3837 39.4139 k = 0.1667 0.2887-0.3047 ( 1204 PWs) bands (ev): -3.5194 -3.5193 4.0780 4.0780 6.4841 6.4841 6.9888 6.9888 14.5584 14.5584 16.8729 16.8729 17.8141 17.8141 19.6021 19.6021 22.6644 22.6644 24.5218 24.5218 28.8251 28.8251 30.5687 30.5687 31.9214 31.9214 33.9348 33.9348 35.8429 35.8429 37.7429 37.7429 k = 0.5000 0.8660-0.3047 ( 1208 PWs) bands (ev): -1.9273 -1.9273 1.2530 1.2530 7.0385 7.0385 7.1415 7.1415 12.6717 12.6717 14.6182 14.6182 19.7191 19.7191 21.0804 21.0804 24.5414 24.5414 26.8640 26.8640 29.4216 29.4216 30.4130 30.4130 31.0382 31.0382 33.1686 33.1686 38.6941 38.6941 40.1549 40.1549 k = 0.1667 0.4811 0.0000 ( 1218 PWs) bands (ev): -3.0235 -0.9793 2.0181 3.6214 4.1116 4.8307 6.6630 7.0518 12.8795 14.6554 16.9756 17.6720 18.6462 19.4415 20.1476 20.9930 22.6236 23.0701 25.7402 26.2748 27.4219 28.8620 30.6325 31.4193 32.5440 33.6830 34.0579 35.3286 35.9223 37.2098 37.8741 38.8542 k = 0.5000 1.0585 0.0000 ( 1218 PWs) bands (ev): -3.0235 -0.9793 2.0181 3.6214 4.1116 4.8307 6.6630 7.0517 12.8795 14.6554 16.9756 17.6720 18.6463 19.4415 20.1475 20.9930 22.6236 23.0702 25.7403 26.2748 27.4219 28.8620 30.6325 31.4193 32.5440 33.6831 34.0579 35.3286 35.9222 37.2098 37.8740 38.8541 k = 0.1667 0.4811 0.1524 ( 1215 PWs) bands (ev): -2.7703 -1.2859 1.6423 3.0316 4.6382 5.5738 6.4449 7.5560 13.3149 14.7909 15.5540 16.9155 17.7889 19.4991 20.8420 21.4745 22.4722 23.5638 25.5508 26.1321 28.0167 29.9962 30.7671 31.3027 32.6770 33.8417 34.1707 34.7200 36.1672 36.7941 38.4736 38.9413 k = 0.5000 1.0585 0.1524 ( 1215 PWs) bands (ev): -2.7703 -1.2859 1.6423 3.0316 4.6382 5.5738 6.4449 7.5560 13.3149 14.7909 15.5540 16.9155 17.7889 19.4991 20.8420 21.4745 22.4722 23.5638 25.5508 26.1321 28.0167 29.9963 30.7672 31.3027 32.6770 33.8417 34.1707 34.7200 36.1672 36.7941 38.4736 38.9413 k = 0.1667 0.4811-0.3047 ( 1216 PWs) bands (ev): -2.0810 -2.0810 1.9926 1.9927 5.4019 5.4019 7.4214 7.4214 13.8197 13.8197 15.9166 15.9166 18.1693 18.1693 21.0068 21.0068 23.4974 23.4974 26.1796 26.1796 29.5123 29.5123 31.1358 31.1358 32.8378 32.8378 34.5562 34.5562 36.7211 36.7211 38.7681 38.7681 k = 0.5000 1.0585-0.3047 ( 1216 PWs) bands (ev): -2.0810 -2.0810 1.9927 1.9927 5.4019 5.4019 7.4214 7.4214 13.8197 13.8197 15.9166 15.9166 18.1693 18.1693 21.0068 21.0068 23.4974 23.4974 26.1796 26.1796 29.5123 29.5123 31.1358 31.1358 32.8378 32.8378 34.5562 34.5562 36.7211 36.7211 38.7680 38.7680 k = 0.3333 0.5774 0.0000 ( 1200 PWs) bands (ev): -1.6223 -1.6223 2.8141 3.1839 3.1840 5.4651 5.4652 5.6766 11.7480 17.5573 18.2341 18.2341 18.9651 18.9652 20.7694 20.7694 21.7499 23.5557 23.5557 24.7320 28.2542 28.5076 31.7850 31.7850 33.3227 33.7967 35.2604 35.2605 36.2484 36.2484 39.9026 40.3924 k = 0.6667 1.1547 0.0000 ( 1200 PWs) bands (ev): -1.6223 -1.6223 2.8141 3.1839 3.1840 5.4651 5.4652 5.6766 11.7480 17.5573 18.2341 18.2341 18.9651 18.9652 20.7694 20.7694 21.7499 23.5557 23.5557 24.7320 28.2542 28.5076 31.7850 31.7850 33.3227 33.7967 35.2604 35.2605 36.2484 36.2484 39.9026 40.3924 k = 0.3333 0.5774 0.1524 ( 1215 PWs) bands (ev): -1.4946 -1.4946 2.3362 2.3362 3.0938 5.0087 6.6659 6.6660 12.9529 15.9141 15.9141 17.2247 19.5180 19.5180 21.3610 21.8266 21.8266 22.3157 24.2709 24.2709 29.2860 30.5676 32.1824 32.1824 34.1541 34.1676 34.6729 34.6730 36.1524 36.1525 38.7554 39.4515 k = 0.6667 1.1547 0.1524 ( 1215 PWs) bands (ev): -1.4946 -1.4946 2.3362 2.3362 3.0938 5.0087 6.6659 6.6660 12.9529 15.9141 15.9141 17.2247 19.5180 19.5180 21.3610 21.8266 21.8266 22.3157 24.2709 24.2709 29.2860 30.5676 32.1824 32.1824 34.1541 34.1676 34.6729 34.6730 36.1524 36.1525 38.7554 39.4515 k = 0.3333 0.5774-0.3047 ( 1224 PWs) bands (ev): -1.3420 -1.3420 1.7420 1.7420 3.8934 3.8934 7.7374 7.7374 14.4084 14.4084 15.4373 15.4373 19.6682 19.6682 20.9808 20.9808 21.9313 21.9313 25.6642 25.6642 30.6186 30.6186 31.6595 31.6595 35.2311 35.2311 35.3279 35.3279 36.1678 36.1678 38.3746 38.3746 k = 0.6667 1.1547-0.3047 ( 1224 PWs) bands (ev): -1.3420 -1.3420 1.7420 1.7420 3.8934 3.8934 7.7374 7.7374 14.4084 14.4084 15.4373 15.4373 19.6682 19.6682 20.9808 20.9808 21.9313 21.9313 25.6642 25.6642 30.6186 30.6186 31.6595 31.6595 35.2311 35.2311 35.3279 35.3279 36.1678 36.1678 38.3746 38.3746 k = 0.0000 0.0000-0.1524 ( 1213 PWs) bands (ev): -5.7277 -3.5237 2.3098 7.8344 8.3104 8.3104 9.2335 9.2335 14.3424 16.1497 16.1497 16.2533 16.6216 17.6804 17.6805 19.9894 21.7068 21.7068 22.9554 25.4586 25.4587 26.2147 27.3916 27.5730 27.5730 30.5346 32.0976 32.0976 36.7792 37.7057 38.9106 39.4089 k = 0.3333 0.5774-0.1524 ( 1215 PWs) bands (ev): -1.4946 -1.4946 2.3362 2.3362 3.0938 5.0087 6.6659 6.6660 12.9529 15.9141 15.9141 17.2247 19.5180 19.5180 21.3610 21.8266 21.8266 22.3157 24.2709 24.2709 29.2860 30.5676 32.1824 32.1824 34.1541 34.1676 34.6729 34.6730 36.1524 36.1525 38.7554 39.4515 k = 0.0000-0.1925-0.1524 ( 1205 PWs) bands (ev): -5.2588 -3.0923 2.6417 6.2482 7.0459 7.6667 8.4003 8.8521 14.1605 15.8112 16.1414 17.1063 17.2278 17.9634 18.8665 19.9571 20.6836 21.1953 24.0829 26.1533 26.3866 27.0417 27.9458 28.7473 29.1193 31.9665 33.0172 33.4794 35.7463 37.6365 38.2624 38.3918 k = 0.3333 0.3849-0.1524 ( 1215 PWs) bands (ev): -2.7703 -1.2859 1.6423 3.0316 4.6382 5.5738 6.4449 7.5560 13.3149 14.7909 15.5540 16.9155 17.7889 19.4991 20.8420 21.4745 22.4722 23.5638 25.5508 26.1321 28.0167 29.9962 30.7671 31.3027 32.6770 33.8417 34.1707 34.7200 36.1672 36.7941 38.4736 38.9413 k = 0.0000-0.3849-0.1524 ( 1214 PWs) bands (ev): -3.9281 -1.9554 2.2963 4.1673 4.5958 6.7574 7.9309 8.1511 12.7250 13.7693 15.6079 17.5777 17.6540 19.3338 20.8342 21.1215 21.7722 23.1341 24.0665 26.4588 26.6611 29.7692 30.9727 31.0213 32.3646 32.6825 33.5613 35.2918 36.1284 36.5502 36.6141 38.7193 k = 0.3333 0.1925-0.1524 ( 1214 PWs) bands (ev): -3.9281 -1.9554 2.2963 4.1673 4.5958 6.7574 7.9309 8.1511 12.7250 13.7693 15.6079 17.5777 17.6540 19.3338 20.8342 21.1215 21.7722 23.1341 24.0665 26.4588 26.6611 29.7692 30.9727 31.0213 32.3646 32.6825 33.5613 35.2918 36.1284 36.5502 36.6141 38.7193 k = 0.0000 0.5774-0.1524 ( 1214 PWs) bands (ev): -2.5367 -1.4083 1.1337 2.3068 5.3402 6.3968 7.1550 7.8451 12.4949 12.6584 15.9655 16.3850 17.4606 19.2274 21.6262 22.1439 23.4162 25.4112 26.3531 26.9737 27.7247 29.0671 30.1633 30.9887 31.1320 31.1781 35.1199 35.3012 36.0387 37.2915 39.3837 39.4139 k = 0.3333 1.1547-0.1524 ( 1219 PWs) bands (ev): -4.3538 -2.2935 2.8703 4.8722 5.1124 6.2246 7.5592 8.2846 14.4885 14.7436 16.0247 16.7733 18.1464 18.2960 19.4418 20.2704 21.8907 22.1556 24.8405 25.5320 27.9430 28.0528 29.8316 30.9596 32.1159 33.0214 33.8729 35.0195 35.0924 35.6683 37.3769 37.7851 k = 0.3333 0.0000 0.0000 ( 1208 PWs) bands (ev): -4.6419 -1.4515 1.9923 4.2176 5.3341 6.6276 8.0265 8.2167 14.4821 15.1942 16.3288 16.5725 17.3496 18.5787 19.6437 20.1226 21.8479 21.8897 24.8280 26.6290 27.4224 27.7003 29.6701 31.0847 31.9080 32.9126 33.5556 34.5026 35.1391 36.7343 37.8681 38.0250 k = 0.6667 0.5774 0.0000 ( 1208 PWs) bands (ev): -4.6419 -1.4515 1.9923 4.2176 5.3341 6.6276 8.0265 8.2167 14.4821 15.1942 16.3288 16.5725 17.3496 18.5787 19.6437 20.1226 21.8479 21.8897 24.8280 26.6290 27.4224 27.7003 29.6701 31.0847 31.9080 32.9126 33.5556 34.5026 35.1391 36.7343 37.8681 38.0250 k = 0.3333 0.0000 0.1524 ( 1219 PWs) bands (ev): -4.3538 -2.2935 2.8703 4.8722 5.1124 6.2245 7.5592 8.2846 14.4885 14.7436 16.0247 16.7733 18.1464 18.2960 19.4418 20.2704 21.8907 22.1556 24.8404 25.5320 27.9430 28.0528 29.8316 30.9596 32.1159 33.0213 33.8729 35.0195 35.0924 35.6683 37.3769 37.7851 k = 0.6667 0.5774 0.1524 ( 1219 PWs) bands (ev): -4.3538 -2.2935 2.8703 4.8722 5.1124 6.2246 7.5592 8.2846 14.4885 14.7436 16.0247 16.7733 18.1464 18.2960 19.4418 20.2704 21.8907 22.1556 24.8405 25.5320 27.9430 28.0528 29.8316 30.9596 32.1159 33.0214 33.8729 35.0195 35.0924 35.6683 37.3769 37.7851 k =-0.1667-0.2887-0.1524 ( 1219 PWs) bands (ev): -4.3538 -2.2935 2.8703 4.8722 5.1124 6.2246 7.5592 8.2846 14.4884 14.7437 16.0248 16.7733 18.1464 18.2960 19.4417 20.2704 21.8907 22.1556 24.8404 25.5320 27.9430 28.0528 29.8316 30.9596 32.1159 33.0213 33.8729 35.0195 35.0924 35.6683 37.3769 37.7851 k = 0.1667 0.2887-0.1524 ( 1219 PWs) bands (ev): -4.3538 -2.2935 2.8703 4.8722 5.1124 6.2246 7.5592 8.2846 14.4884 14.7437 16.0248 16.7733 18.1464 18.2960 19.4417 20.2704 21.8907 22.1556 24.8404 25.5320 27.9430 28.0528 29.8316 30.9596 32.1159 33.0213 33.8729 35.0195 35.0924 35.6683 37.3769 37.7851 k = 0.1667 0.2887-0.1524 ( 1219 PWs) bands (ev): -4.3538 -2.2935 2.8703 4.8722 5.1124 6.2246 7.5592 8.2846 14.4884 14.7437 16.0248 16.7733 18.1464 18.2960 19.4417 20.2704 21.8907 22.1556 24.8404 25.5320 27.9430 28.0528 29.8316 30.9596 32.1159 33.0213 33.8729 35.0195 35.0924 35.6683 37.3769 37.7851 k = 0.5000 0.8660-0.1524 ( 1214 PWs) bands (ev): -2.5367 -1.4083 1.1337 2.3069 5.3402 6.3967 7.1550 7.8451 12.4949 12.6583 15.9655 16.3851 17.4606 19.2273 21.6262 22.1439 23.4162 25.4112 26.3531 26.9737 27.7247 29.0671 30.1633 30.9887 31.1321 31.1781 35.1199 35.3012 36.0387 37.2914 39.3837 39.4139 k = 0.3333 0.0000-0.3047 ( 1204 PWs) bands (ev): -3.5194 -3.5194 4.0781 4.0781 6.4841 6.4841 6.9888 6.9888 14.5584 14.5584 16.8729 16.8729 17.8141 17.8141 19.6021 19.6021 22.6644 22.6644 24.5218 24.5218 28.8251 28.8251 30.5687 30.5687 31.9214 31.9214 33.9348 33.9348 35.8429 35.8429 37.7429 37.7429 k = 0.6667 0.5774-0.3047 ( 1204 PWs) bands (ev): -3.5194 -3.5194 4.0781 4.0781 6.4841 6.4841 6.9888 6.9888 14.5584 14.5584 16.8729 16.8729 17.8141 17.8141 19.6021 19.6021 22.6644 22.6644 24.5218 24.5218 28.8251 28.8251 30.5687 30.5687 31.9214 31.9214 33.9348 33.9348 35.8429 35.8429 37.7429 37.7429 k = 0.5000 0.0962 0.0000 ( 1218 PWs) bands (ev): -3.0235 -0.9793 2.0181 3.6214 4.1116 4.8307 6.6630 7.0518 12.8795 14.6554 16.9756 17.6720 18.6462 19.4415 20.1475 20.9930 22.6236 23.0701 25.7403 26.2748 27.4219 28.8620 30.6325 31.4193 32.5440 33.6831 34.0579 35.3286 35.9223 37.2098 37.8740 38.8541 k = 0.8333 0.6736 0.0000 ( 1206 PWs) bands (ev): -5.5554 -2.1446 1.2640 5.9777 7.4683 7.8585 8.9910 9.1731 14.2256 16.0406 16.4530 16.6073 16.8015 18.4083 18.8934 19.2654 20.4485 20.5142 24.0108 26.1043 26.3393 27.2911 28.5535 28.9990 29.2013 32.0079 33.8434 35.0433 35.1622 35.7328 37.1946 39.9120 k = 0.5000 0.0962 0.1524 ( 1215 PWs) bands (ev): -2.7703 -1.2859 1.6423 3.0316 4.6382 5.5738 6.4449 7.5560 13.3149 14.7909 15.5540 16.9155 17.7889 19.4991 20.8420 21.4744 22.4722 23.5638 25.5508 26.1321 28.0167 29.9962 30.7672 31.3027 32.6770 33.8417 34.1707 34.7200 36.1672 36.7941 38.4736 38.9413 k = 0.8333 0.6736 0.1524 ( 1205 PWs) bands (ev): -5.2588 -3.0923 2.6417 6.2482 7.0460 7.6667 8.4003 8.8520 14.1605 15.8112 16.1413 17.1063 17.2278 17.9634 18.8665 19.9571 20.6836 21.1953 24.0829 26.1533 26.3866 27.0417 27.9458 28.7473 29.1193 31.9664 33.0172 33.4795 35.7463 37.6365 38.2624 38.3918 k =-0.1667-0.4811-0.1524 ( 1215 PWs) bands (ev): -2.7703 -1.2859 1.6423 3.0316 4.6382 5.5738 6.4449 7.5560 13.3149 14.7909 15.5540 16.9155 17.7889 19.4991 20.8420 21.4745 22.4722 23.5638 25.5508 26.1321 28.0167 29.9962 30.7671 31.3027 32.6770 33.8417 34.1707 34.7200 36.1672 36.7941 38.4736 38.9413 k = 0.1667 0.0962-0.1524 ( 1205 PWs) bands (ev): -5.2588 -3.0923 2.6417 6.2482 7.0459 7.6667 8.4003 8.8521 14.1605 15.8112 16.1414 17.1063 17.2278 17.9634 18.8665 19.9571 20.6836 21.1953 24.0829 26.1533 26.3866 27.0417 27.9458 28.7473 29.1193 31.9665 33.0172 33.4794 35.7463 37.6365 38.2624 38.3918 k = 0.1667 0.4811-0.1524 ( 1215 PWs) bands (ev): -2.7703 -1.2859 1.6423 3.0316 4.6382 5.5738 6.4449 7.5560 13.3149 14.7909 15.5540 16.9155 17.7889 19.4991 20.8420 21.4745 22.4722 23.5638 25.5508 26.1321 28.0167 29.9962 30.7671 31.3027 32.6770 33.8417 34.1707 34.7200 36.1672 36.7941 38.4736 38.9413 k = 0.5000 1.0585-0.1524 ( 1215 PWs) bands (ev): -2.7703 -1.2859 1.6423 3.0316 4.6382 5.5738 6.4449 7.5560 13.3149 14.7909 15.5540 16.9155 17.7889 19.4991 20.8419 21.4745 22.4722 23.5638 25.5508 26.1322 28.0167 29.9963 30.7672 31.3027 32.6770 33.8417 34.1707 34.7200 36.1672 36.7941 38.4736 38.9413 k = 0.5000 0.0962-0.3047 ( 1216 PWs) bands (ev): -2.0810 -2.0810 1.9927 1.9927 5.4019 5.4019 7.4214 7.4214 13.8197 13.8197 15.9166 15.9166 18.1693 18.1693 21.0068 21.0068 23.4974 23.4974 26.1797 26.1797 29.5123 29.5123 31.1358 31.1358 32.8378 32.8378 34.5562 34.5562 36.7211 36.7211 38.7680 38.7680 k = 0.8333 0.6736-0.3047 ( 1204 PWs) bands (ev): -4.3936 -4.3935 5.0479 5.0479 7.1089 7.1089 8.2024 8.2024 14.7455 14.7455 16.8939 16.8939 17.8976 17.8976 18.8706 18.8706 22.7498 22.7498 23.4508 23.4508 27.0784 27.0784 28.6842 28.6842 30.3968 30.3968 32.2697 32.2697 36.2898 36.2899 39.1681 39.1682 k = 0.6667 0.0000 0.0000 ( 1200 PWs) bands (ev): -1.6223 -1.6223 2.8141 3.1839 3.1840 5.4651 5.4652 5.6766 11.7480 17.5573 18.2341 18.2341 18.9651 18.9652 20.7694 20.7694 21.7499 23.5557 23.5557 24.7320 28.2542 28.5076 31.7850 31.7850 33.3227 33.7967 35.2604 35.2605 36.2484 36.2484 39.9026 40.3924 k = 1.0000 0.5774 0.0000 ( 1213 PWs) bands (ev): -6.0271 -2.5400 0.8364 8.1472 8.1472 9.3553 9.4485 9.4486 14.0572 15.4071 16.0238 16.0238 17.0537 18.2996 18.2996 20.6888 20.7429 20.7429 22.2518 24.2930 24.2930 25.9345 26.7835 29.5386 29.5386 30.2247 34.3547 34.3548 35.9281 36.9330 36.9331 39.7991 k = 0.6667 0.0000 0.1524 ( 1215 PWs) bands (ev): -1.4946 -1.4946 2.3362 2.3362 3.0938 5.0087 6.6659 6.6660 12.9529 15.9141 15.9141 17.2247 19.5180 19.5180 21.3610 21.8266 21.8266 22.3157 24.2709 24.2709 29.2860 30.5676 32.1824 32.1824 34.1541 34.1676 34.6729 34.6730 36.1524 36.1525 38.7554 39.4515 k = 1.0000 0.5774 0.1524 ( 1213 PWs) bands (ev): -5.7277 -3.5237 2.3098 7.8344 8.3104 8.3104 9.2335 9.2335 14.3424 16.1497 16.1497 16.2533 16.6216 17.6804 17.6805 19.9894 21.7068 21.7068 22.9554 25.4586 25.4587 26.2147 27.3916 27.5730 27.5730 30.5346 32.0976 32.0976 36.7792 37.7057 38.9106 39.4089 k =-0.3333-0.5774-0.1524 ( 1215 PWs) bands (ev): -1.4946 -1.4946 2.3362 2.3362 3.0938 5.0087 6.6659 6.6660 12.9529 15.9141 15.9141 17.2247 19.5180 19.5180 21.3610 21.8266 21.8266 22.3157 24.2709 24.2709 29.2860 30.5676 32.1824 32.1824 34.1541 34.1676 34.6729 34.6730 36.1524 36.1525 38.7554 39.4515 k = 0.0000 0.0000-0.1524 ( 1213 PWs) bands (ev): -5.7277 -3.5237 2.3098 7.8344 8.3104 8.3104 9.2335 9.2335 14.3424 16.1497 16.1497 16.2533 16.6216 17.6804 17.6805 19.9894 21.7068 21.7068 22.9554 25.4586 25.4587 26.2147 27.3916 27.5730 27.5730 30.5346 32.0976 32.0976 36.7792 37.7057 38.9106 39.4089 k = 0.3333 0.5774-0.1524 ( 1215 PWs) bands (ev): -1.4946 -1.4946 2.3362 2.3362 3.0938 5.0087 6.6659 6.6660 12.9529 15.9141 15.9141 17.2247 19.5180 19.5180 21.3610 21.8266 21.8266 22.3157 24.2709 24.2709 29.2860 30.5676 32.1824 32.1824 34.1541 34.1676 34.6729 34.6730 36.1524 36.1525 38.7554 39.4515 k = 0.6667 1.1547-0.1524 ( 1215 PWs) bands (ev): -1.4946 -1.4946 2.3362 2.3362 3.0938 5.0087 6.6659 6.6660 12.9529 15.9141 15.9141 17.2247 19.5180 19.5180 21.3610 21.8266 21.8266 22.3157 24.2709 24.2709 29.2860 30.5676 32.1824 32.1824 34.1541 34.1676 34.6729 34.6730 36.1524 36.1525 38.7554 39.4515 k = 0.6667 0.0000-0.3047 ( 1224 PWs) bands (ev): -1.3420 -1.3420 1.7420 1.7420 3.8934 3.8934 7.7374 7.7374 14.4084 14.4084 15.4373 15.4373 19.6682 19.6682 20.9808 20.9808 21.9313 21.9313 25.6642 25.6642 30.6186 30.6186 31.6595 31.6595 35.2311 35.2311 35.3279 35.3279 36.1678 36.1678 38.3746 38.3746 k = 1.0000 0.5774-0.3047 ( 1196 PWs) bands (ev): -4.8509 -4.8509 5.0279 5.0279 8.7459 8.7459 8.7460 8.7460 15.1632 15.1632 16.7132 16.7132 16.7132 16.7132 18.4193 18.4193 24.1229 24.1230 24.1230 24.1230 24.5430 24.5430 28.6331 28.6331 28.6332 28.6332 30.3700 30.3700 35.3481 35.3481 40.4707 40.4707 highest occupied, lowest unoccupied level (ev): 9.4486 11.7480 Writing output data file ./_ph0/sic.q_5/sic.save/ Phonons for SiC bravais-lattice index = 4 lattice parameter (alat) = 5.8464 a.u. unit-cell volume = 283.9711 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 160.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.84644 celldm(2)= 0.00000 celldm(3)= 1.64085 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 1.6408 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 0.6094 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Si 28.0855 tau( 1) = ( 0.50000 0.28867 1.64012 ) 2 Si 28.0855 tau( 2) = ( -0.00000 0.57735 0.81970 ) 3 C 12.0108 tau( 3) = ( 0.50000 0.28867 0.61604 ) 4 C 12.0108 tau( 4) = ( -0.00000 0.57735 1.43647 ) Computing dynamical matrix for q = ( 0.3333333 0.5773503 0.0000000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 138.5299 ( 9741 G-vectors) FFT grid: ( 24, 24, 40) number of k points= 80 PseudoPot. # 1 for Si read from file: ./Si_ONCV_PBE-1.2.upf MD5 check sum: 7f029a58b69e3aa87b46a36c608bf45e Pseudo is Norm-conserving, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 PseudoPot. # 2 for C read from file: ./C_ONCV_PBE-1.2.upf MD5 check sum: 1a5f83a7b1f58d24996abe00ed223ac6 Pseudo is Norm-conserving, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Atomic displacements: There are 8 irreducible representations Representation 1 2 modes - To be done Representation 2 1 modes - To be done Representation 3 2 modes - To be done Representation 4 2 modes - To be done Representation 5 1 modes - To be done Representation 6 2 modes - To be done Representation 7 1 modes - To be done Representation 8 1 modes - To be done Alpha used in Ewald sum = 1.6000 PHONON : 4h 3m CPU 17m11.41s WALL Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 1035.7 secs av.it.: 6.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.895E-06 iter # 2 total cpu time : 1040.4 secs av.it.: 11.0 thresh= 2.428E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.384E-06 iter # 3 total cpu time : 1045.1 secs av.it.: 10.2 thresh= 2.094E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.145E-08 iter # 4 total cpu time : 1049.8 secs av.it.: 10.5 thresh= 2.854E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.363E-09 iter # 5 total cpu time : 1054.7 secs av.it.: 10.6 thresh= 4.861E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.591E-11 iter # 6 total cpu time : 1059.4 secs av.it.: 10.8 thresh= 7.477E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.938E-12 iter # 7 total cpu time : 1064.0 secs av.it.: 10.6 thresh= 1.714E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.481E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 1066.5 secs av.it.: 6.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.557E-05 iter # 2 total cpu time : 1068.7 secs av.it.: 9.7 thresh= 5.964E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.353E-05 iter # 3 total cpu time : 1071.0 secs av.it.: 8.9 thresh= 4.850E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.454E-09 iter # 4 total cpu time : 1073.2 secs av.it.: 9.4 thresh= 6.674E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.514E-10 iter # 5 total cpu time : 1075.3 secs av.it.: 8.9 thresh= 1.231E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.703E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 4 5 Self-consistent Calculation iter # 1 total cpu time : 1079.5 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.154E-07 iter # 2 total cpu time : 1084.3 secs av.it.: 11.2 thresh= 8.458E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.338E-07 iter # 3 total cpu time : 1089.1 secs av.it.: 10.4 thresh= 7.961E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.322E-08 iter # 4 total cpu time : 1093.7 secs av.it.: 10.5 thresh= 1.524E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.628E-10 iter # 5 total cpu time : 1098.5 secs av.it.: 10.8 thresh= 2.151E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.872E-11 iter # 6 total cpu time : 1103.3 secs av.it.: 10.7 thresh= 8.872E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.821E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 6 7 Self-consistent Calculation iter # 1 total cpu time : 1107.7 secs av.it.: 6.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.212E-06 iter # 2 total cpu time : 1112.5 secs av.it.: 11.1 thresh= 1.487E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.987E-07 iter # 3 total cpu time : 1117.3 secs av.it.: 10.7 thresh= 8.359E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.984E-08 iter # 4 total cpu time : 1121.9 secs av.it.: 10.4 thresh= 2.446E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.575E-09 iter # 5 total cpu time : 1126.7 secs av.it.: 10.9 thresh= 3.969E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.886E-10 iter # 6 total cpu time : 1131.5 secs av.it.: 10.8 thresh= 1.373E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.441E-12 iter # 7 total cpu time : 1136.0 secs av.it.: 10.3 thresh= 1.200E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.176E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 8 Self-consistent Calculation iter # 1 total cpu time : 1138.3 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.061E-06 iter # 2 total cpu time : 1140.6 secs av.it.: 9.9 thresh= 1.030E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.777E-08 iter # 3 total cpu time : 1142.9 secs av.it.: 9.6 thresh= 3.127E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.584E-09 iter # 4 total cpu time : 1145.3 secs av.it.: 9.0 thresh= 3.980E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.210E-11 iter # 5 total cpu time : 1147.4 secs av.it.: 8.8 thresh= 8.491E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.292E-14 End of self-consistent calculation Convergence has been achieved Representation # 6 modes # 9 10 Self-consistent Calculation iter # 1 total cpu time : 1151.6 secs av.it.: 6.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.274E-06 iter # 2 total cpu time : 1156.4 secs av.it.: 11.1 thresh= 1.508E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.405E-06 iter # 3 total cpu time : 1161.0 secs av.it.: 10.2 thresh= 1.845E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.556E-09 iter # 4 total cpu time : 1165.7 secs av.it.: 10.5 thresh= 8.693E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.934E-10 iter # 5 total cpu time : 1170.5 secs av.it.: 10.8 thresh= 1.983E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.742E-11 iter # 6 total cpu time : 1175.1 secs av.it.: 10.7 thresh= 6.887E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.800E-12 iter # 7 total cpu time : 1179.8 secs av.it.: 10.4 thresh= 1.949E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.911E-14 End of self-consistent calculation Convergence has been achieved Representation # 7 mode # 11 Self-consistent Calculation iter # 1 total cpu time : 1182.2 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.177E-05 iter # 2 total cpu time : 1184.5 secs av.it.: 9.7 thresh= 3.431E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.517E-06 iter # 3 total cpu time : 1186.7 secs av.it.: 8.9 thresh= 2.742E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.477E-09 iter # 4 total cpu time : 1188.7 secs av.it.: 8.6 thresh= 4.977E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.237E-11 iter # 5 total cpu time : 1190.9 secs av.it.: 8.9 thresh= 3.518E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.507E-14 End of self-consistent calculation Convergence has been achieved Representation # 8 mode # 12 Self-consistent Calculation iter # 1 total cpu time : 1193.3 secs av.it.: 6.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.334E-06 iter # 2 total cpu time : 1195.7 secs av.it.: 9.9 thresh= 2.708E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.059E-07 iter # 3 total cpu time : 1198.1 secs av.it.: 9.6 thresh= 8.977E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.699E-09 iter # 4 total cpu time : 1200.2 secs av.it.: 8.8 thresh= 4.122E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.542E-11 iter # 5 total cpu time : 1202.3 secs av.it.: 8.8 thresh= 7.445E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.527E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 2 List of q in the star: 1 0.333333333 0.577350269 0.000000000 2 0.666666667 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.333333333 0.577350269 0.000000000 ) ************************************************************************** freq ( 1) = 11.518135 [THz] = 384.203635 [cm-1] freq ( 2) = 11.518136 [THz] = 384.203656 [cm-1] freq ( 3) = 12.243655 [THz] = 408.404385 [cm-1] freq ( 4) = 13.814122 [THz] = 460.789506 [cm-1] freq ( 5) = 14.512918 [THz] = 484.098850 [cm-1] freq ( 6) = 14.512922 [THz] = 484.098968 [cm-1] freq ( 7) = 21.259675 [THz] = 709.146416 [cm-1] freq ( 8) = 21.259676 [THz] = 709.146446 [cm-1] freq ( 9) = 23.487562 [THz] = 783.460722 [cm-1] freq ( 10) = 23.487562 [THz] = 783.460734 [cm-1] freq ( 11) = 24.306940 [THz] = 810.792237 [cm-1] freq ( 12) = 24.801648 [THz] = 827.293937 [cm-1] ************************************************************************** Calculation of q = 0.3333333 0.5773503 -0.3047204 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 379 379 151 9741 9741 2347 Title: Phonons for SiC bravais-lattice index = 4 lattice parameter (alat) = 5.8464 a.u. unit-cell volume = 283.9711 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.846442 celldm(2)= 0.000000 celldm(3)= 1.640848 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.640848 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.609441 ) PseudoPot. # 1 for Si read from file: ./Si_ONCV_PBE-1.2.upf MD5 check sum: 7f029a58b69e3aa87b46a36c608bf45e Pseudo is Norm-conserving, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 PseudoPot. # 2 for C read from file: ./C_ONCV_PBE-1.2.upf MD5 check sum: 1a5f83a7b1f58d24996abe00ed223ac6 Pseudo is Norm-conserving, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) C 4.00 12.01078 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.5000005 0.2886748 1.6401228 ) 2 Si tau( 2) = ( -0.0000005 0.5773505 0.8196986 ) 3 C tau( 3) = ( 0.5000005 0.2886748 0.6160437 ) 4 C tau( 4) = ( -0.0000005 0.5773505 1.4364679 ) number of k points= 80 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.3333333 0.5773503 -0.3047204), wk = 0.0000000 k( 3) = ( 0.0000000 0.0000000 0.1523602), wk = 0.0138889 k( 4) = ( 0.3333333 0.5773503 -0.1523602), wk = 0.0000000 k( 5) = ( 0.0000000 0.0000000 -0.3047204), wk = 0.0138889 k( 6) = ( 0.3333333 0.5773503 -0.6094408), wk = 0.0000000 k( 7) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0833333 k( 8) = ( 0.3333333 0.7698004 -0.3047204), wk = 0.0000000 k( 9) = ( 0.0000000 0.1924501 0.1523602), wk = 0.0833333 k( 10) = ( 0.3333333 0.7698004 -0.1523602), wk = 0.0000000 k( 11) = ( 0.0000000 0.1924501 -0.3047204), wk = 0.0833333 k( 12) = ( 0.3333333 0.7698004 -0.6094408), wk = 0.0000000 k( 13) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0833333 k( 14) = ( 0.3333333 0.9622504 -0.3047204), wk = 0.0000000 k( 15) = ( 0.0000000 0.3849002 0.1523602), wk = 0.0833333 k( 16) = ( 0.3333333 0.9622504 -0.1523602), wk = 0.0000000 k( 17) = ( 0.0000000 0.3849002 -0.3047204), wk = 0.0833333 k( 18) = ( 0.3333333 0.9622504 -0.6094408), wk = 0.0000000 k( 19) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0416667 k( 20) = ( 0.3333333 0.0000000 -0.3047204), wk = 0.0000000 k( 21) = ( 0.0000000 -0.5773503 0.1523602), wk = 0.0416667 k( 22) = ( 0.3333333 0.0000000 -0.1523602), wk = 0.0000000 k( 23) = ( 0.0000000 -0.5773503 -0.3047204), wk = 0.0416667 k( 24) = ( 0.3333333 0.0000000 -0.6094408), wk = 0.0000000 k( 25) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0416667 k( 26) = ( 0.5000000 0.8660254 -0.3047204), wk = 0.0000000 k( 27) = ( 0.1666667 0.2886751 0.1523602), wk = 0.0416667 k( 28) = ( 0.5000000 0.8660254 -0.1523602), wk = 0.0000000 k( 29) = ( 0.1666667 0.2886751 -0.3047204), wk = 0.0416667 k( 30) = ( 0.5000000 0.8660254 -0.6094408), wk = 0.0000000 k( 31) = ( 0.1666667 0.4811252 0.0000000), wk = 0.0833333 k( 32) = ( 0.5000000 1.0584755 -0.3047204), wk = 0.0000000 k( 33) = ( 0.1666667 0.4811252 0.1523602), wk = 0.0833333 k( 34) = ( 0.5000000 1.0584755 -0.1523602), wk = 0.0000000 k( 35) = ( 0.1666667 0.4811252 -0.3047204), wk = 0.0833333 k( 36) = ( 0.5000000 1.0584755 -0.6094408), wk = 0.0000000 k( 37) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0138889 k( 38) = ( 0.6666667 1.1547005 -0.3047204), wk = 0.0000000 k( 39) = ( 0.3333333 0.5773503 0.1523602), wk = 0.0138889 k( 40) = ( 0.6666667 1.1547005 -0.1523602), wk = 0.0000000 k( 41) = ( 0.3333333 0.5773503 -0.3047204), wk = 0.0138889 k( 42) = ( 0.6666667 1.1547005 -0.6094408), wk = 0.0000000 k( 43) = ( 0.0000000 0.0000000 -0.1523602), wk = 0.0138889 k( 44) = ( 0.3333333 0.5773503 -0.4570806), wk = 0.0000000 k( 45) = ( 0.0000000 -0.1924501 -0.1523602), wk = 0.0833333 k( 46) = ( 0.3333333 0.3849002 -0.4570806), wk = 0.0000000 k( 47) = ( 0.0000000 -0.3849002 -0.1523602), wk = 0.0833333 k( 48) = ( 0.3333333 0.1924501 -0.4570806), wk = 0.0000000 k( 49) = ( 0.0000000 0.5773503 -0.1523602), wk = 0.0416667 k( 50) = ( 0.3333333 1.1547005 -0.4570806), wk = 0.0000000 k( 51) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0416667 k( 52) = ( 0.6666667 0.5773503 -0.3047204), wk = 0.0000000 k( 53) = ( 0.3333333 0.0000000 0.1523602), wk = 0.0416667 k( 54) = ( 0.6666667 0.5773503 -0.1523602), wk = 0.0000000 k( 55) = ( -0.1666667 -0.2886751 -0.1523602), wk = 0.0416667 k( 56) = ( 0.1666667 0.2886751 -0.4570806), wk = 0.0000000 k( 57) = ( 0.1666667 0.2886751 -0.1523602), wk = 0.0416667 k( 58) = ( 0.5000000 0.8660254 -0.4570806), wk = 0.0000000 k( 59) = ( 0.3333333 0.0000000 -0.3047204), wk = 0.0416667 k( 60) = ( 0.6666667 0.5773503 -0.6094408), wk = 0.0000000 k( 61) = ( 0.5000000 0.0962250 0.0000000), wk = 0.0833333 k( 62) = ( 0.8333333 0.6735753 -0.3047204), wk = 0.0000000 k( 63) = ( 0.5000000 0.0962250 0.1523602), wk = 0.0833333 k( 64) = ( 0.8333333 0.6735753 -0.1523602), wk = 0.0000000 k( 65) = ( -0.1666667 -0.4811252 -0.1523602), wk = 0.0833333 k( 66) = ( 0.1666667 0.0962250 -0.4570806), wk = 0.0000000 k( 67) = ( 0.1666667 0.4811252 -0.1523602), wk = 0.0833333 k( 68) = ( 0.5000000 1.0584755 -0.4570806), wk = 0.0000000 k( 69) = ( 0.5000000 0.0962250 -0.3047204), wk = 0.0833333 k( 70) = ( 0.8333333 0.6735753 -0.6094408), wk = 0.0000000 k( 71) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0138889 k( 72) = ( 1.0000000 0.5773503 -0.3047204), wk = 0.0000000 k( 73) = ( 0.6666667 0.0000000 0.1523602), wk = 0.0138889 k( 74) = ( 1.0000000 0.5773503 -0.1523602), wk = 0.0000000 k( 75) = ( -0.3333333 -0.5773503 -0.1523602), wk = 0.0138889 k( 76) = ( 0.0000000 0.0000000 -0.4570806), wk = 0.0000000 k( 77) = ( 0.3333333 0.5773503 -0.1523602), wk = 0.0138889 k( 78) = ( 0.6666667 1.1547005 -0.4570806), wk = 0.0000000 k( 79) = ( 0.6666667 0.0000000 -0.3047204), wk = 0.0138889 k( 80) = ( 1.0000000 0.5773503 -0.6094408), wk = 0.0000000 Dense grid: 9741 G-vectors FFT dimensions: ( 24, 24, 40) Estimated max dynamical RAM per process > 10.54 MB Estimated total dynamical RAM > 168.64 MB The potential is recalculated from file : ./_ph0/sic.q_6/sic.save/charge-density Starting wfcs are 0 atomic + 32 random wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 19.7 total cpu time spent up to now is 148.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1213 PWs) bands (ev): -6.0271 -2.5400 0.8364 8.1472 8.1472 9.3553 9.4485 9.4486 14.0572 15.4071 16.0238 16.0238 17.0537 18.2996 18.2996 20.6888 20.7429 20.7429 22.2518 24.2930 24.2930 25.9345 26.7835 29.5386 29.5386 30.2247 34.3547 34.3548 35.9281 36.9330 36.9331 39.7991 k = 0.3333 0.5774-0.3047 ( 1224 PWs) bands (ev): -1.3420 -1.3420 1.7420 1.7420 3.8934 3.8934 7.7374 7.7374 14.4084 14.4084 15.4373 15.4373 19.6682 19.6682 20.9808 20.9808 21.9313 21.9313 25.6642 25.6642 30.6186 30.6186 31.6595 31.6595 35.2311 35.2311 35.3279 35.3279 36.1678 36.1678 38.3746 38.3746 k = 0.0000 0.0000 0.1524 ( 1213 PWs) bands (ev): -5.7277 -3.5237 2.3098 7.8344 8.3104 8.3104 9.2335 9.2335 14.3424 16.1497 16.1497 16.2533 16.6216 17.6804 17.6805 19.9894 21.7068 21.7068 22.9554 25.4586 25.4587 26.2147 27.3916 27.5730 27.5730 30.5346 32.0976 32.0976 36.7792 37.7057 38.9106 39.4089 k = 0.3333 0.5774-0.1524 ( 1215 PWs) bands (ev): -1.4946 -1.4946 2.3362 2.3362 3.0938 5.0087 6.6659 6.6660 12.9529 15.9141 15.9141 17.2247 19.5180 19.5180 21.3610 21.8266 21.8266 22.3157 24.2709 24.2709 29.2860 30.5676 32.1824 32.1824 34.1541 34.1676 34.6729 34.6730 36.1524 36.1525 38.7554 39.4515 k = 0.0000 0.0000-0.3047 ( 1196 PWs) bands (ev): -4.8509 -4.8509 5.0279 5.0279 8.7459 8.7459 8.7460 8.7460 15.1632 15.1632 16.7132 16.7132 16.7132 16.7132 18.4193 18.4193 24.1229 24.1230 24.1230 24.1230 24.5430 24.5430 28.6331 28.6331 28.6332 28.6332 30.3700 30.3700 35.3481 35.3481 40.4707 40.4707 k = 0.3333 0.5774-0.6094 ( 1200 PWs) bands (ev): -1.6223 -1.6223 2.8141 3.1839 3.1840 5.4651 5.4652 5.6766 11.7480 17.5573 18.2341 18.2341 18.9651 18.9652 20.7694 20.7694 21.7499 23.5557 23.5557 24.7320 28.2542 28.5076 31.7850 31.7850 33.3227 33.7967 35.2604 35.2605 36.2484 36.2484 39.9026 40.3924 k = 0.0000 0.1925 0.0000 ( 1206 PWs) bands (ev): -5.5554 -2.1446 1.2640 5.9777 7.4684 7.8585 8.9910 9.1731 14.2256 16.0406 16.4531 16.6074 16.8015 18.4083 18.8933 19.2654 20.4485 20.5142 24.0109 26.1043 26.3393 27.2911 28.5535 28.9990 29.2013 32.0079 33.8434 35.0433 35.1622 35.7329 37.1946 39.9120 k = 0.3333 0.7698-0.3047 ( 1216 PWs) bands (ev): -2.0810 -2.0810 1.9927 1.9927 5.4019 5.4019 7.4214 7.4214 13.8197 13.8197 15.9166 15.9166 18.1693 18.1693 21.0068 21.0068 23.4974 23.4974 26.1796 26.1796 29.5123 29.5123 31.1358 31.1358 32.8378 32.8378 34.5562 34.5562 36.7211 36.7211 38.7680 38.7680 k = 0.0000 0.1925 0.1524 ( 1205 PWs) bands (ev): -5.2588 -3.0923 2.6417 6.2482 7.0459 7.6667 8.4003 8.8521 14.1605 15.8112 16.1414 17.1063 17.2278 17.9634 18.8665 19.9571 20.6836 21.1953 24.0829 26.1533 26.3866 27.0417 27.9458 28.7473 29.1193 31.9665 33.0172 33.4794 35.7463 37.6365 38.2624 38.3918 k = 0.3333 0.7698-0.1524 ( 1215 PWs) bands (ev): -2.7703 -1.2859 1.6423 3.0316 4.6382 5.5738 6.4449 7.5560 13.3149 14.7909 15.5540 16.9155 17.7889 19.4991 20.8419 21.4745 22.4722 23.5638 25.5508 26.1322 28.0167 29.9963 30.7672 31.3027 32.6770 33.8417 34.1707 34.7200 36.1672 36.7941 38.4736 38.9413 k = 0.0000 0.1925-0.3047 ( 1204 PWs) bands (ev): -4.3936 -4.3935 5.0479 5.0479 7.1089 7.1089 8.2024 8.2024 14.7455 14.7455 16.8939 16.8939 17.8976 17.8976 18.8706 18.8706 22.7498 22.7498 23.4508 23.4508 27.0784 27.0784 28.6841 28.6841 30.3968 30.3968 32.2697 32.2697 36.2898 36.2899 39.1681 39.1681 k = 0.3333 0.7698-0.6094 ( 1218 PWs) bands (ev): -3.0235 -0.9793 2.0181 3.6214 4.1116 4.8307 6.6630 7.0517 12.8795 14.6554 16.9756 17.6720 18.6463 19.4415 20.1475 20.9930 22.6236 23.0702 25.7403 26.2748 27.4219 28.8620 30.6325 31.4193 32.5440 33.6831 34.0579 35.3286 35.9222 37.2098 37.8740 38.8541 k = 0.0000 0.3849 0.0000 ( 1220 PWs) bands (ev): -4.2108 -1.2104 2.0420 3.3156 5.0709 6.5333 7.6390 8.5476 12.7579 14.3219 16.4577 16.8190 17.8423 19.1948 20.2449 21.3458 21.5324 23.1114 23.8865 26.0255 28.3090 29.9117 30.1594 31.1161 31.7070 33.4465 33.6447 34.8761 34.9133 35.9845 37.6230 38.0306 k = 0.3333 0.9623-0.3047 ( 1228 PWs) bands (ev): -3.1177 -3.1177 3.0766 3.0766 6.7020 6.7020 7.3704 7.3704 13.2073 13.2074 15.7452 15.7452 19.5106 19.5106 20.5857 20.5858 23.0581 23.0581 24.1993 24.1993 28.5708 28.5708 31.8386 31.8386 32.6235 32.6235 33.4811 33.4811 36.4971 36.4971 37.7866 37.7866 k = 0.0000 0.3849 0.1524 ( 1214 PWs) bands (ev): -3.9281 -1.9554 2.2963 4.1673 4.5958 6.7574 7.9309 8.1511 12.7250 13.7693 15.6079 17.5777 17.6540 19.3338 20.8342 21.1215 21.7722 23.1341 24.0665 26.4588 26.6611 29.7692 30.9727 31.0213 32.3646 32.6825 33.5613 35.2918 36.1284 36.5502 36.6141 38.7193 k = 0.3333 0.9623-0.1524 ( 1214 PWs) bands (ev): -3.9281 -1.9554 2.2963 4.1673 4.5958 6.7574 7.9309 8.1511 12.7250 13.7693 15.6079 17.5777 17.6540 19.3337 20.8342 21.1215 21.7722 23.1341 24.0666 26.4587 26.6611 29.7692 30.9727 31.0213 32.3646 32.6825 33.5613 35.2918 36.1284 36.5502 36.6141 38.7193 k = 0.0000 0.3849-0.3047 ( 1228 PWs) bands (ev): -3.1177 -3.1177 3.0766 3.0766 6.7020 6.7020 7.3704 7.3704 13.2073 13.2074 15.7452 15.7452 19.5106 19.5106 20.5858 20.5858 23.0581 23.0581 24.1993 24.1993 28.5708 28.5708 31.8386 31.8386 32.6235 32.6235 33.4811 33.4811 36.4971 36.4971 37.7865 37.7866 k = 0.3333 0.9623-0.6094 ( 1220 PWs) bands (ev): -4.2108 -1.2104 2.0420 3.3156 5.0709 6.5332 7.6390 8.5476 12.7579 14.3219 16.4577 16.8190 17.8423 19.1949 20.2449 21.3458 21.5324 23.1114 23.8865 26.0255 28.3090 29.9116 30.1594 31.1161 31.7070 33.4464 33.6448 34.8761 34.9133 35.9845 37.6229 38.0306 k = 0.0000-0.5774 0.0000 ( 1236 PWs) bands (ev): -2.7747 -1.3240 1.7029 3.1803 4.0726 6.1635 6.2106 8.2621 12.1734 13.6497 16.1675 16.5131 19.3426 19.5201 19.6604 21.8496 23.1994 25.0730 25.9448 26.1671 28.6620 29.7810 30.1272 30.9914 31.6224 32.2776 33.4468 34.2781 36.9599 37.5813 37.9017 38.4872 k = 0.3333 0.0000-0.3047 ( 1204 PWs) bands (ev): -3.5194 -3.5194 4.0781 4.0781 6.4841 6.4841 6.9888 6.9888 14.5584 14.5584 16.8729 16.8729 17.8141 17.8141 19.6021 19.6021 22.6644 22.6644 24.5218 24.5218 28.8251 28.8251 30.5687 30.5687 31.9214 31.9214 33.9348 33.9348 35.8429 35.8429 37.7429 37.7429 k = 0.0000-0.5774 0.1524 ( 1214 PWs) bands (ev): -2.5367 -1.4083 1.1337 2.3068 5.3402 6.3968 7.1550 7.8451 12.4949 12.6584 15.9655 16.3850 17.4606 19.2274 21.6262 22.1439 23.4162 25.4112 26.3531 26.9737 27.7247 29.0671 30.1633 30.9887 31.1320 31.1781 35.1199 35.3012 36.0387 37.2915 39.3837 39.4139 k = 0.3333 0.0000-0.1524 ( 1219 PWs) bands (ev): -4.3538 -2.2935 2.8703 4.8722 5.1124 6.2246 7.5592 8.2846 14.4885 14.7436 16.0247 16.7733 18.1464 18.2960 19.4418 20.2704 21.8907 22.1556 24.8405 25.5320 27.9430 28.0528 29.8316 30.9596 32.1159 33.0214 33.8729 35.0195 35.0924 35.6683 37.3769 37.7851 k = 0.0000-0.5774-0.3047 ( 1208 PWs) bands (ev): -1.9273 -1.9273 1.2530 1.2530 7.0385 7.0385 7.1415 7.1415 12.6717 12.6717 14.6182 14.6182 19.7191 19.7191 21.0804 21.0804 24.5414 24.5414 26.8640 26.8640 29.4216 29.4216 30.4130 30.4130 31.0382 31.0382 33.1686 33.1686 38.6941 38.6941 40.1549 40.1549 k = 0.3333 0.0000-0.6094 ( 1208 PWs) bands (ev): -4.6419 -1.4515 1.9923 4.2176 5.3341 6.6276 8.0265 8.2167 14.4821 15.1942 16.3288 16.5725 17.3496 18.5787 19.6437 20.1226 21.8479 21.8897 24.8280 26.6290 27.4224 27.7003 29.6701 31.0847 31.9080 32.9126 33.5556 34.5026 35.1391 36.7343 37.8681 38.0250 k = 0.1667 0.2887 0.0000 ( 1208 PWs) bands (ev): -4.6419 -1.4515 1.9923 4.2176 5.3341 6.6276 8.0265 8.2167 14.4821 15.1942 16.3288 16.5725 17.3497 18.5787 19.6437 20.1226 21.8478 21.8896 24.8280 26.6290 27.4224 27.7004 29.6702 31.0847 31.9079 32.9126 33.5556 34.5026 35.1391 36.7343 37.8681 38.0250 k = 0.5000 0.8660-0.3047 ( 1208 PWs) bands (ev): -1.9273 -1.9273 1.2530 1.2530 7.0385 7.0385 7.1415 7.1415 12.6717 12.6717 14.6182 14.6182 19.7191 19.7191 21.0804 21.0804 24.5414 24.5414 26.8640 26.8640 29.4216 29.4216 30.4130 30.4130 31.0382 31.0382 33.1686 33.1686 38.6941 38.6941 40.1549 40.1549 k = 0.1667 0.2887 0.1524 ( 1219 PWs) bands (ev): -4.3538 -2.2935 2.8703 4.8722 5.1124 6.2246 7.5592 8.2846 14.4884 14.7437 16.0248 16.7733 18.1464 18.2960 19.4417 20.2704 21.8907 22.1556 24.8404 25.5320 27.9430 28.0528 29.8316 30.9596 32.1159 33.0213 33.8729 35.0195 35.0924 35.6683 37.3769 37.7851 k = 0.5000 0.8660-0.1524 ( 1214 PWs) bands (ev): -2.5367 -1.4083 1.1337 2.3069 5.3402 6.3967 7.1550 7.8451 12.4949 12.6583 15.9655 16.3851 17.4606 19.2273 21.6262 22.1439 23.4162 25.4112 26.3531 26.9737 27.7247 29.0671 30.1633 30.9887 31.1321 31.1781 35.1199 35.3012 36.0387 37.2914 39.3837 39.4139 k = 0.1667 0.2887-0.3047 ( 1204 PWs) bands (ev): -3.5194 -3.5193 4.0780 4.0780 6.4841 6.4841 6.9888 6.9888 14.5584 14.5584 16.8729 16.8729 17.8141 17.8141 19.6021 19.6021 22.6644 22.6644 24.5218 24.5218 28.8251 28.8251 30.5687 30.5687 31.9214 31.9214 33.9348 33.9348 35.8429 35.8429 37.7429 37.7429 k = 0.5000 0.8660-0.6094 ( 1236 PWs) bands (ev): -2.7747 -1.3240 1.7028 3.1803 4.0726 6.1635 6.2106 8.2621 12.1733 13.6496 16.1675 16.5131 19.3426 19.5201 19.6604 21.8496 23.1994 25.0730 25.9447 26.1671 28.6620 29.7809 30.1272 30.9915 31.6224 32.2776 33.4468 34.2781 36.9599 37.5813 37.9016 38.4871 k = 0.1667 0.4811 0.0000 ( 1218 PWs) bands (ev): -3.0235 -0.9793 2.0181 3.6214 4.1116 4.8307 6.6630 7.0518 12.8795 14.6554 16.9756 17.6720 18.6462 19.4415 20.1476 20.9930 22.6236 23.0701 25.7402 26.2748 27.4219 28.8620 30.6325 31.4193 32.5440 33.6830 34.0579 35.3286 35.9223 37.2098 37.8741 38.8542 k = 0.5000 1.0585-0.3047 ( 1216 PWs) bands (ev): -2.0810 -2.0810 1.9927 1.9927 5.4019 5.4019 7.4214 7.4214 13.8197 13.8197 15.9166 15.9166 18.1693 18.1693 21.0068 21.0068 23.4974 23.4974 26.1796 26.1796 29.5123 29.5123 31.1358 31.1358 32.8378 32.8378 34.5562 34.5562 36.7211 36.7211 38.7680 38.7680 k = 0.1667 0.4811 0.1524 ( 1215 PWs) bands (ev): -2.7703 -1.2859 1.6423 3.0316 4.6382 5.5738 6.4449 7.5560 13.3149 14.7909 15.5540 16.9155 17.7889 19.4991 20.8420 21.4745 22.4722 23.5638 25.5508 26.1321 28.0167 29.9962 30.7671 31.3027 32.6770 33.8417 34.1707 34.7200 36.1672 36.7941 38.4736 38.9413 k = 0.5000 1.0585-0.1524 ( 1215 PWs) bands (ev): -2.7703 -1.2859 1.6423 3.0316 4.6382 5.5738 6.4449 7.5560 13.3149 14.7909 15.5540 16.9155 17.7889 19.4991 20.8419 21.4745 22.4722 23.5638 25.5508 26.1322 28.0167 29.9963 30.7672 31.3027 32.6770 33.8417 34.1707 34.7200 36.1672 36.7941 38.4736 38.9413 k = 0.1667 0.4811-0.3047 ( 1216 PWs) bands (ev): -2.0810 -2.0810 1.9926 1.9927 5.4019 5.4019 7.4214 7.4214 13.8197 13.8197 15.9166 15.9166 18.1693 18.1693 21.0068 21.0068 23.4974 23.4974 26.1796 26.1796 29.5123 29.5123 31.1358 31.1358 32.8378 32.8378 34.5562 34.5562 36.7211 36.7211 38.7681 38.7681 k = 0.5000 1.0585-0.6094 ( 1218 PWs) bands (ev): -3.0235 -0.9793 2.0181 3.6214 4.1116 4.8307 6.6630 7.0517 12.8795 14.6554 16.9756 17.6720 18.6463 19.4415 20.1475 20.9930 22.6236 23.0702 25.7403 26.2748 27.4219 28.8620 30.6325 31.4193 32.5440 33.6831 34.0579 35.3286 35.9222 37.2098 37.8740 38.8541 k = 0.3333 0.5774 0.0000 ( 1200 PWs) bands (ev): -1.6223 -1.6223 2.8141 3.1839 3.1840 5.4651 5.4652 5.6766 11.7480 17.5573 18.2341 18.2341 18.9651 18.9652 20.7694 20.7694 21.7499 23.5557 23.5557 24.7320 28.2542 28.5076 31.7850 31.7850 33.3227 33.7967 35.2604 35.2605 36.2484 36.2484 39.9026 40.3924 k = 0.6667 1.1547-0.3047 ( 1224 PWs) bands (ev): -1.3420 -1.3420 1.7420 1.7420 3.8934 3.8934 7.7374 7.7374 14.4084 14.4084 15.4373 15.4373 19.6682 19.6682 20.9808 20.9808 21.9313 21.9313 25.6642 25.6642 30.6186 30.6186 31.6595 31.6595 35.2311 35.2311 35.3279 35.3279 36.1678 36.1678 38.3746 38.3746 k = 0.3333 0.5774 0.1524 ( 1215 PWs) bands (ev): -1.4946 -1.4946 2.3362 2.3362 3.0938 5.0087 6.6659 6.6660 12.9529 15.9141 15.9141 17.2247 19.5180 19.5180 21.3610 21.8266 21.8266 22.3157 24.2709 24.2709 29.2860 30.5676 32.1824 32.1824 34.1541 34.1676 34.6729 34.6730 36.1524 36.1525 38.7554 39.4515 k = 0.6667 1.1547-0.1524 ( 1215 PWs) bands (ev): -1.4946 -1.4946 2.3362 2.3362 3.0938 5.0087 6.6659 6.6660 12.9529 15.9141 15.9141 17.2247 19.5180 19.5180 21.3610 21.8266 21.8266 22.3157 24.2709 24.2709 29.2860 30.5676 32.1824 32.1824 34.1541 34.1676 34.6729 34.6730 36.1524 36.1525 38.7554 39.4515 k = 0.3333 0.5774-0.3047 ( 1224 PWs) bands (ev): -1.3420 -1.3420 1.7420 1.7420 3.8934 3.8934 7.7374 7.7374 14.4084 14.4084 15.4373 15.4373 19.6682 19.6682 20.9808 20.9808 21.9313 21.9313 25.6642 25.6642 30.6186 30.6186 31.6595 31.6595 35.2311 35.2311 35.3279 35.3279 36.1678 36.1678 38.3746 38.3746 k = 0.6667 1.1547-0.6094 ( 1200 PWs) bands (ev): -1.6223 -1.6223 2.8141 3.1839 3.1840 5.4651 5.4652 5.6766 11.7480 17.5573 18.2341 18.2341 18.9651 18.9652 20.7694 20.7694 21.7499 23.5557 23.5557 24.7320 28.2542 28.5076 31.7850 31.7850 33.3227 33.7967 35.2604 35.2605 36.2484 36.2484 39.9026 40.3924 k = 0.0000 0.0000-0.1524 ( 1213 PWs) bands (ev): -5.7277 -3.5237 2.3098 7.8344 8.3104 8.3104 9.2335 9.2335 14.3424 16.1497 16.1497 16.2533 16.6216 17.6804 17.6805 19.9894 21.7068 21.7068 22.9554 25.4586 25.4587 26.2147 27.3916 27.5730 27.5730 30.5346 32.0976 32.0976 36.7792 37.7057 38.9106 39.4089 k = 0.3333 0.5774-0.4571 ( 1215 PWs) bands (ev): -1.4946 -1.4946 2.3362 2.3362 3.0938 5.0087 6.6659 6.6660 12.9529 15.9141 15.9141 17.2247 19.5180 19.5180 21.3610 21.8266 21.8266 22.3157 24.2709 24.2709 29.2860 30.5676 32.1824 32.1824 34.1541 34.1676 34.6729 34.6730 36.1524 36.1525 38.7554 39.4515 k = 0.0000-0.1925-0.1524 ( 1205 PWs) bands (ev): -5.2588 -3.0923 2.6417 6.2482 7.0459 7.6667 8.4003 8.8521 14.1605 15.8112 16.1414 17.1063 17.2278 17.9634 18.8665 19.9571 20.6836 21.1953 24.0829 26.1533 26.3866 27.0417 27.9458 28.7473 29.1193 31.9665 33.0172 33.4794 35.7463 37.6365 38.2624 38.3918 k = 0.3333 0.3849-0.4571 ( 1215 PWs) bands (ev): -2.7703 -1.2859 1.6423 3.0316 4.6382 5.5738 6.4449 7.5560 13.3149 14.7909 15.5540 16.9155 17.7889 19.4991 20.8420 21.4745 22.4722 23.5638 25.5508 26.1321 28.0167 29.9962 30.7671 31.3027 32.6770 33.8417 34.1707 34.7200 36.1672 36.7941 38.4736 38.9413 k = 0.0000-0.3849-0.1524 ( 1214 PWs) bands (ev): -3.9281 -1.9554 2.2963 4.1673 4.5958 6.7574 7.9309 8.1511 12.7250 13.7693 15.6079 17.5777 17.6540 19.3338 20.8342 21.1215 21.7722 23.1341 24.0665 26.4588 26.6611 29.7692 30.9727 31.0213 32.3646 32.6825 33.5613 35.2918 36.1284 36.5502 36.6141 38.7193 k = 0.3333 0.1925-0.4571 ( 1214 PWs) bands (ev): -3.9281 -1.9554 2.2963 4.1673 4.5958 6.7574 7.9309 8.1511 12.7250 13.7693 15.6079 17.5777 17.6540 19.3338 20.8342 21.1215 21.7722 23.1341 24.0665 26.4588 26.6611 29.7692 30.9727 31.0213 32.3646 32.6825 33.5613 35.2918 36.1284 36.5502 36.6141 38.7193 k = 0.0000 0.5774-0.1524 ( 1214 PWs) bands (ev): -2.5367 -1.4083 1.1337 2.3068 5.3402 6.3968 7.1550 7.8451 12.4949 12.6584 15.9655 16.3850 17.4606 19.2274 21.6262 22.1439 23.4162 25.4112 26.3531 26.9737 27.7247 29.0671 30.1633 30.9887 31.1320 31.1781 35.1199 35.3012 36.0387 37.2915 39.3837 39.4139 k = 0.3333 1.1547-0.4571 ( 1219 PWs) bands (ev): -4.3538 -2.2935 2.8703 4.8722 5.1124 6.2245 7.5592 8.2846 14.4885 14.7436 16.0247 16.7733 18.1464 18.2960 19.4418 20.2704 21.8907 22.1556 24.8404 25.5320 27.9430 28.0528 29.8316 30.9596 32.1159 33.0213 33.8729 35.0195 35.0924 35.6683 37.3769 37.7851 k = 0.3333 0.0000 0.0000 ( 1208 PWs) bands (ev): -4.6419 -1.4515 1.9923 4.2176 5.3341 6.6276 8.0265 8.2167 14.4821 15.1942 16.3288 16.5725 17.3496 18.5787 19.6437 20.1226 21.8479 21.8897 24.8280 26.6290 27.4224 27.7003 29.6701 31.0847 31.9080 32.9126 33.5556 34.5026 35.1391 36.7343 37.8681 38.0250 k = 0.6667 0.5774-0.3047 ( 1204 PWs) bands (ev): -3.5194 -3.5194 4.0781 4.0781 6.4841 6.4841 6.9888 6.9888 14.5584 14.5584 16.8729 16.8729 17.8141 17.8141 19.6021 19.6021 22.6644 22.6644 24.5218 24.5218 28.8251 28.8251 30.5687 30.5687 31.9214 31.9214 33.9348 33.9348 35.8429 35.8429 37.7429 37.7429 k = 0.3333 0.0000 0.1524 ( 1219 PWs) bands (ev): -4.3538 -2.2935 2.8703 4.8722 5.1124 6.2245 7.5592 8.2846 14.4885 14.7436 16.0247 16.7733 18.1464 18.2960 19.4418 20.2704 21.8907 22.1556 24.8404 25.5320 27.9430 28.0528 29.8316 30.9596 32.1159 33.0213 33.8729 35.0195 35.0924 35.6683 37.3769 37.7851 k = 0.6667 0.5774-0.1524 ( 1219 PWs) bands (ev): -4.3538 -2.2935 2.8703 4.8722 5.1124 6.2245 7.5592 8.2846 14.4885 14.7436 16.0247 16.7733 18.1464 18.2960 19.4418 20.2704 21.8907 22.1556 24.8404 25.5320 27.9430 28.0528 29.8316 30.9596 32.1159 33.0213 33.8729 35.0195 35.0924 35.6683 37.3769 37.7851 k =-0.1667-0.2887-0.1524 ( 1219 PWs) bands (ev): -4.3538 -2.2935 2.8703 4.8722 5.1124 6.2246 7.5592 8.2846 14.4884 14.7437 16.0248 16.7733 18.1464 18.2960 19.4417 20.2704 21.8907 22.1556 24.8404 25.5320 27.9430 28.0528 29.8316 30.9596 32.1159 33.0213 33.8729 35.0195 35.0924 35.6683 37.3769 37.7851 k = 0.1667 0.2887-0.4571 ( 1219 PWs) bands (ev): -4.3538 -2.2935 2.8703 4.8722 5.1124 6.2246 7.5592 8.2846 14.4884 14.7437 16.0248 16.7733 18.1464 18.2960 19.4417 20.2704 21.8907 22.1556 24.8404 25.5320 27.9430 28.0528 29.8316 30.9596 32.1159 33.0213 33.8729 35.0195 35.0924 35.6683 37.3769 37.7851 k = 0.1667 0.2887-0.1524 ( 1219 PWs) bands (ev): -4.3538 -2.2935 2.8703 4.8722 5.1124 6.2246 7.5592 8.2846 14.4884 14.7437 16.0248 16.7733 18.1464 18.2960 19.4417 20.2704 21.8907 22.1556 24.8404 25.5320 27.9430 28.0528 29.8316 30.9596 32.1159 33.0213 33.8729 35.0195 35.0924 35.6683 37.3769 37.7851 k = 0.5000 0.8660-0.4571 ( 1214 PWs) bands (ev): -2.5367 -1.4083 1.1337 2.3069 5.3402 6.3967 7.1550 7.8451 12.4949 12.6583 15.9655 16.3851 17.4606 19.2273 21.6262 22.1439 23.4162 25.4112 26.3531 26.9737 27.7247 29.0671 30.1633 30.9887 31.1321 31.1781 35.1199 35.3012 36.0387 37.2914 39.3837 39.4139 k = 0.3333 0.0000-0.3047 ( 1204 PWs) bands (ev): -3.5194 -3.5194 4.0781 4.0781 6.4841 6.4841 6.9888 6.9888 14.5584 14.5584 16.8729 16.8729 17.8141 17.8141 19.6021 19.6021 22.6644 22.6644 24.5218 24.5218 28.8251 28.8251 30.5687 30.5687 31.9214 31.9214 33.9348 33.9348 35.8429 35.8429 37.7429 37.7429 k = 0.6667 0.5774-0.6094 ( 1208 PWs) bands (ev): -4.6419 -1.4515 1.9923 4.2176 5.3341 6.6276 8.0265 8.2167 14.4821 15.1942 16.3288 16.5725 17.3496 18.5787 19.6437 20.1226 21.8479 21.8897 24.8280 26.6290 27.4224 27.7003 29.6701 31.0847 31.9080 32.9126 33.5556 34.5026 35.1391 36.7343 37.8681 38.0250 k = 0.5000 0.0962 0.0000 ( 1218 PWs) bands (ev): -3.0235 -0.9793 2.0181 3.6214 4.1116 4.8307 6.6630 7.0518 12.8795 14.6554 16.9756 17.6720 18.6462 19.4415 20.1475 20.9930 22.6236 23.0701 25.7403 26.2748 27.4219 28.8620 30.6325 31.4193 32.5440 33.6831 34.0579 35.3286 35.9223 37.2098 37.8740 38.8541 k = 0.8333 0.6736-0.3047 ( 1204 PWs) bands (ev): -4.3936 -4.3935 5.0479 5.0479 7.1089 7.1089 8.2024 8.2024 14.7455 14.7455 16.8939 16.8939 17.8976 17.8976 18.8706 18.8706 22.7498 22.7498 23.4508 23.4508 27.0784 27.0784 28.6842 28.6842 30.3968 30.3968 32.2697 32.2697 36.2898 36.2899 39.1681 39.1682 k = 0.5000 0.0962 0.1524 ( 1215 PWs) bands (ev): -2.7703 -1.2859 1.6423 3.0316 4.6382 5.5738 6.4449 7.5560 13.3149 14.7909 15.5540 16.9155 17.7889 19.4991 20.8420 21.4744 22.4722 23.5638 25.5508 26.1321 28.0167 29.9962 30.7672 31.3027 32.6770 33.8417 34.1707 34.7200 36.1672 36.7941 38.4736 38.9413 k = 0.8333 0.6736-0.1524 ( 1205 PWs) bands (ev): -5.2588 -3.0923 2.6417 6.2482 7.0460 7.6667 8.4003 8.8520 14.1605 15.8112 16.1413 17.1063 17.2278 17.9634 18.8665 19.9571 20.6836 21.1953 24.0829 26.1533 26.3866 27.0417 27.9458 28.7473 29.1193 31.9664 33.0172 33.4795 35.7463 37.6365 38.2624 38.3918 k =-0.1667-0.4811-0.1524 ( 1215 PWs) bands (ev): -2.7703 -1.2859 1.6423 3.0316 4.6382 5.5738 6.4449 7.5560 13.3149 14.7909 15.5540 16.9155 17.7889 19.4991 20.8420 21.4745 22.4722 23.5638 25.5508 26.1321 28.0167 29.9962 30.7671 31.3027 32.6770 33.8417 34.1707 34.7200 36.1672 36.7941 38.4736 38.9413 k = 0.1667 0.0962-0.4571 ( 1205 PWs) bands (ev): -5.2588 -3.0923 2.6417 6.2482 7.0459 7.6667 8.4003 8.8521 14.1605 15.8112 16.1414 17.1063 17.2278 17.9634 18.8665 19.9571 20.6836 21.1953 24.0829 26.1533 26.3866 27.0417 27.9458 28.7473 29.1193 31.9665 33.0172 33.4794 35.7463 37.6365 38.2624 38.3918 k = 0.1667 0.4811-0.1524 ( 1215 PWs) bands (ev): -2.7703 -1.2859 1.6423 3.0316 4.6382 5.5738 6.4449 7.5560 13.3149 14.7909 15.5540 16.9155 17.7889 19.4991 20.8420 21.4745 22.4722 23.5638 25.5508 26.1321 28.0167 29.9962 30.7671 31.3027 32.6770 33.8417 34.1707 34.7200 36.1672 36.7941 38.4736 38.9413 k = 0.5000 1.0585-0.4571 ( 1215 PWs) bands (ev): -2.7703 -1.2859 1.6423 3.0316 4.6382 5.5738 6.4449 7.5560 13.3149 14.7909 15.5540 16.9155 17.7889 19.4991 20.8420 21.4745 22.4722 23.5638 25.5508 26.1321 28.0167 29.9963 30.7672 31.3027 32.6770 33.8417 34.1707 34.7200 36.1672 36.7941 38.4736 38.9413 k = 0.5000 0.0962-0.3047 ( 1216 PWs) bands (ev): -2.0810 -2.0810 1.9927 1.9927 5.4019 5.4019 7.4214 7.4214 13.8197 13.8197 15.9166 15.9166 18.1693 18.1693 21.0068 21.0068 23.4974 23.4974 26.1797 26.1797 29.5123 29.5123 31.1358 31.1358 32.8378 32.8378 34.5562 34.5562 36.7211 36.7211 38.7680 38.7680 k = 0.8333 0.6736-0.6094 ( 1206 PWs) bands (ev): -5.5554 -2.1446 1.2640 5.9777 7.4683 7.8585 8.9910 9.1731 14.2256 16.0406 16.4530 16.6073 16.8015 18.4083 18.8934 19.2654 20.4485 20.5142 24.0108 26.1043 26.3393 27.2911 28.5535 28.9990 29.2013 32.0079 33.8434 35.0433 35.1622 35.7328 37.1946 39.9120 k = 0.6667 0.0000 0.0000 ( 1200 PWs) bands (ev): -1.6223 -1.6223 2.8141 3.1839 3.1840 5.4651 5.4652 5.6766 11.7480 17.5573 18.2341 18.2341 18.9651 18.9652 20.7694 20.7694 21.7499 23.5557 23.5557 24.7320 28.2542 28.5076 31.7850 31.7850 33.3227 33.7967 35.2604 35.2605 36.2484 36.2484 39.9026 40.3924 k = 1.0000 0.5774-0.3047 ( 1196 PWs) bands (ev): -4.8509 -4.8509 5.0279 5.0279 8.7459 8.7459 8.7460 8.7460 15.1632 15.1632 16.7132 16.7132 16.7132 16.7132 18.4193 18.4193 24.1229 24.1230 24.1230 24.1230 24.5430 24.5430 28.6331 28.6331 28.6332 28.6332 30.3700 30.3700 35.3481 35.3481 40.4707 40.4707 k = 0.6667 0.0000 0.1524 ( 1215 PWs) bands (ev): -1.4946 -1.4946 2.3362 2.3362 3.0938 5.0087 6.6659 6.6660 12.9529 15.9141 15.9141 17.2247 19.5180 19.5180 21.3610 21.8266 21.8266 22.3157 24.2709 24.2709 29.2860 30.5676 32.1824 32.1824 34.1541 34.1676 34.6729 34.6730 36.1524 36.1525 38.7554 39.4515 k = 1.0000 0.5774-0.1524 ( 1213 PWs) bands (ev): -5.7277 -3.5237 2.3098 7.8344 8.3104 8.3104 9.2335 9.2335 14.3424 16.1497 16.1497 16.2533 16.6216 17.6804 17.6805 19.9894 21.7068 21.7068 22.9554 25.4586 25.4587 26.2147 27.3916 27.5730 27.5730 30.5346 32.0976 32.0976 36.7792 37.7057 38.9106 39.4089 k =-0.3333-0.5774-0.1524 ( 1215 PWs) bands (ev): -1.4946 -1.4946 2.3362 2.3362 3.0938 5.0087 6.6659 6.6660 12.9529 15.9141 15.9141 17.2247 19.5180 19.5180 21.3610 21.8266 21.8266 22.3157 24.2709 24.2709 29.2860 30.5676 32.1824 32.1824 34.1541 34.1676 34.6729 34.6730 36.1524 36.1525 38.7554 39.4515 k = 0.0000 0.0000-0.4571 ( 1213 PWs) bands (ev): -5.7277 -3.5237 2.3098 7.8344 8.3104 8.3104 9.2335 9.2335 14.3424 16.1497 16.1497 16.2533 16.6216 17.6804 17.6805 19.9894 21.7068 21.7068 22.9554 25.4586 25.4587 26.2147 27.3916 27.5730 27.5730 30.5346 32.0976 32.0976 36.7792 37.7057 38.9106 39.4089 k = 0.3333 0.5774-0.1524 ( 1215 PWs) bands (ev): -1.4946 -1.4946 2.3362 2.3362 3.0938 5.0087 6.6659 6.6660 12.9529 15.9141 15.9141 17.2247 19.5180 19.5180 21.3610 21.8266 21.8266 22.3157 24.2709 24.2709 29.2860 30.5676 32.1824 32.1824 34.1541 34.1676 34.6729 34.6730 36.1524 36.1525 38.7554 39.4515 k = 0.6667 1.1547-0.4571 ( 1215 PWs) bands (ev): -1.4946 -1.4946 2.3362 2.3362 3.0938 5.0087 6.6659 6.6660 12.9529 15.9141 15.9141 17.2247 19.5180 19.5180 21.3610 21.8266 21.8266 22.3157 24.2709 24.2709 29.2860 30.5676 32.1824 32.1824 34.1541 34.1676 34.6729 34.6730 36.1524 36.1525 38.7554 39.4515 k = 0.6667 0.0000-0.3047 ( 1224 PWs) bands (ev): -1.3420 -1.3420 1.7420 1.7420 3.8934 3.8934 7.7374 7.7374 14.4084 14.4084 15.4373 15.4373 19.6682 19.6682 20.9808 20.9808 21.9313 21.9313 25.6642 25.6642 30.6186 30.6186 31.6595 31.6595 35.2311 35.2311 35.3279 35.3279 36.1678 36.1678 38.3746 38.3746 k = 1.0000 0.5774-0.6094 ( 1213 PWs) bands (ev): -6.0271 -2.5400 0.8364 8.1472 8.1472 9.3553 9.4485 9.4486 14.0572 15.4071 16.0238 16.0238 17.0537 18.2996 18.2996 20.6888 20.7429 20.7429 22.2518 24.2930 24.2930 25.9345 26.7835 29.5386 29.5386 30.2247 34.3547 34.3548 35.9281 36.9330 36.9331 39.7991 highest occupied, lowest unoccupied level (ev): 9.4486 11.7480 Writing output data file ./_ph0/sic.q_6/sic.save/ Phonons for SiC bravais-lattice index = 4 lattice parameter (alat) = 5.8464 a.u. unit-cell volume = 283.9711 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 160.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.84644 celldm(2)= 0.00000 celldm(3)= 1.64085 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 1.6408 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 0.6094 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Si 28.0855 tau( 1) = ( 0.50000 0.28867 1.64012 ) 2 Si 28.0855 tau( 2) = ( -0.00000 0.57735 0.81970 ) 3 C 12.0108 tau( 3) = ( 0.50000 0.28867 0.61604 ) 4 C 12.0108 tau( 4) = ( -0.00000 0.57735 1.43647 ) Computing dynamical matrix for q = ( 0.3333333 0.5773503 -0.3047204 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 138.5299 ( 9741 G-vectors) FFT grid: ( 24, 24, 40) number of k points= 80 PseudoPot. # 1 for Si read from file: ./Si_ONCV_PBE-1.2.upf MD5 check sum: 7f029a58b69e3aa87b46a36c608bf45e Pseudo is Norm-conserving, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 PseudoPot. # 2 for C read from file: ./C_ONCV_PBE-1.2.upf MD5 check sum: 1a5f83a7b1f58d24996abe00ed223ac6 Pseudo is Norm-conserving, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Atomic displacements: There are 8 irreducible representations Representation 1 2 modes - To be done Representation 2 1 modes - To be done Representation 3 2 modes - To be done Representation 4 2 modes - To be done Representation 5 1 modes - To be done Representation 6 2 modes - To be done Representation 7 1 modes - To be done Representation 8 1 modes - To be done Alpha used in Ewald sum = 1.6000 PHONON : 4h49m CPU 20m26.21s WALL Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 1230.7 secs av.it.: 6.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.972E-06 iter # 2 total cpu time : 1235.4 secs av.it.: 11.1 thresh= 2.230E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.088E-06 iter # 3 total cpu time : 1240.0 secs av.it.: 10.4 thresh= 1.757E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.563E-09 iter # 4 total cpu time : 1244.8 secs av.it.: 11.1 thresh= 8.696E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.698E-09 iter # 5 total cpu time : 1249.5 secs av.it.: 10.4 thresh= 6.081E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.933E-11 iter # 6 total cpu time : 1254.1 secs av.it.: 10.6 thresh= 7.702E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.327E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 1256.6 secs av.it.: 6.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.795E-05 iter # 2 total cpu time : 1258.8 secs av.it.: 9.8 thresh= 4.237E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.359E-06 iter # 3 total cpu time : 1261.1 secs av.it.: 9.3 thresh= 2.522E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.729E-09 iter # 4 total cpu time : 1263.3 secs av.it.: 9.2 thresh= 5.224E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.343E-10 iter # 5 total cpu time : 1265.4 secs av.it.: 8.9 thresh= 1.159E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.053E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 4 5 Self-consistent Calculation iter # 1 total cpu time : 1269.5 secs av.it.: 6.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.112E-06 iter # 2 total cpu time : 1274.6 secs av.it.: 11.3 thresh= 1.055E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.244E-06 iter # 3 total cpu time : 1279.2 secs av.it.: 10.4 thresh= 1.115E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.777E-09 iter # 4 total cpu time : 1284.0 secs av.it.: 10.6 thresh= 9.888E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.148E-10 iter # 5 total cpu time : 1288.6 secs av.it.: 10.6 thresh= 2.674E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.157E-11 iter # 6 total cpu time : 1293.2 secs av.it.: 10.5 thresh= 7.181E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.675E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 6 7 Self-consistent Calculation iter # 1 total cpu time : 1297.8 secs av.it.: 6.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.382E-06 iter # 2 total cpu time : 1302.6 secs av.it.: 11.1 thresh= 1.839E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.885E-06 iter # 3 total cpu time : 1307.3 secs av.it.: 10.5 thresh= 1.373E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.069E-09 iter # 4 total cpu time : 1312.1 secs av.it.: 11.0 thresh= 9.523E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.628E-09 iter # 5 total cpu time : 1316.9 secs av.it.: 10.5 thresh= 5.127E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.021E-10 iter # 6 total cpu time : 1321.6 secs av.it.: 10.6 thresh= 1.010E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.216E-13 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 8 Self-consistent Calculation iter # 1 total cpu time : 1334.2 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.615E-06 iter # 2 total cpu time : 1336.6 secs av.it.: 9.8 thresh= 2.148E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.544E-06 iter # 3 total cpu time : 1338.8 secs av.it.: 9.2 thresh= 1.242E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.108E-09 iter # 4 total cpu time : 1340.9 secs av.it.: 8.7 thresh= 4.591E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.662E-11 iter # 5 total cpu time : 1343.0 secs av.it.: 8.8 thresh= 4.077E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.229E-14 End of self-consistent calculation Convergence has been achieved Representation # 6 modes # 9 10 Self-consistent Calculation iter # 1 total cpu time : 1347.2 secs av.it.: 6.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.572E-06 iter # 2 total cpu time : 1352.2 secs av.it.: 11.3 thresh= 1.254E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.866E-06 iter # 3 total cpu time : 1356.8 secs av.it.: 10.4 thresh= 1.366E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.011E-08 iter # 4 total cpu time : 1361.5 secs av.it.: 10.6 thresh= 1.006E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.777E-10 iter # 5 total cpu time : 1366.4 secs av.it.: 10.6 thresh= 2.789E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.297E-11 iter # 6 total cpu time : 1371.0 secs av.it.: 10.6 thresh= 6.555E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.154E-13 End of self-consistent calculation Convergence has been achieved Representation # 7 mode # 11 Self-consistent Calculation iter # 1 total cpu time : 1373.5 secs av.it.: 6.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.795E-05 iter # 2 total cpu time : 1375.8 secs av.it.: 9.8 thresh= 4.237E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.360E-06 iter # 3 total cpu time : 1378.1 secs av.it.: 9.2 thresh= 2.522E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.732E-09 iter # 4 total cpu time : 1380.3 secs av.it.: 9.2 thresh= 5.226E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.344E-10 iter # 5 total cpu time : 1382.4 secs av.it.: 8.9 thresh= 1.159E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.044E-13 End of self-consistent calculation Convergence has been achieved Representation # 8 mode # 12 Self-consistent Calculation iter # 1 total cpu time : 1384.7 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.614E-06 iter # 2 total cpu time : 1387.0 secs av.it.: 9.8 thresh= 2.148E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.543E-06 iter # 3 total cpu time : 1389.3 secs av.it.: 9.2 thresh= 1.242E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.109E-09 iter # 4 total cpu time : 1391.4 secs av.it.: 8.7 thresh= 4.593E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.658E-11 iter # 5 total cpu time : 1393.6 secs av.it.: 8.8 thresh= 4.072E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.224E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 2 List of q in the star: 1 0.333333333 0.577350269 -0.304720414 2 0.666666667 0.000000000 -0.304720414 Diagonalizing the dynamical matrix q = ( 0.333333333 0.577350269 -0.304720414 ) ************************************************************************** freq ( 1) = 8.898283 [THz] = 296.814787 [cm-1] freq ( 2) = 8.898284 [THz] = 296.814796 [cm-1] freq ( 3) = 13.163861 [THz] = 439.099131 [cm-1] freq ( 4) = 13.163861 [THz] = 439.099131 [cm-1] freq ( 5) = 16.833605 [THz] = 561.508612 [cm-1] freq ( 6) = 16.833605 [THz] = 561.508614 [cm-1] freq ( 7) = 21.428964 [THz] = 714.793293 [cm-1] freq ( 8) = 21.428964 [THz] = 714.793312 [cm-1] freq ( 9) = 22.821165 [THz] = 761.232138 [cm-1] freq ( 10) = 22.821166 [THz] = 761.232145 [cm-1] freq ( 11) = 24.561754 [THz] = 819.291915 [cm-1] freq ( 12) = 24.561754 [THz] = 819.291915 [cm-1] ************************************************************************** init_run : 11.60s CPU 0.94s WALL ( 5 calls) electrons : 1985.34s CPU 146.31s WALL ( 5 calls) Called by init_run: wfcinit : 2.83s CPU 0.24s WALL ( 5 calls) potinit : 4.71s CPU 0.34s WALL ( 5 calls) hinit0 : 3.70s CPU 0.27s WALL ( 5 calls) Called by electrons: c_bands : 1984.67s CPU 146.25s WALL ( 5 calls) v_of_rho : 2.15s CPU 0.19s WALL ( 6 calls) Called by c_bands: init_us_2 : 13.44s CPU 1.15s WALL ( 1803 calls) cegterg : 1771.53s CPU 121.75s WALL ( 53 calls) Called by *egterg: cdiaghg : 207.75s CPU 14.16s WALL ( 839 calls) h_psi : 13743.72s CPU 949.36s WALL ( 22829 calls) g_psi : 0.54s CPU 0.07s WALL ( 799 calls) Called by h_psi: h_psi:calbec : 38.63s CPU 6.65s WALL ( 22829 calls) vloc_psi : 13567.33s CPU 933.41s WALL ( 22829 calls) add_vuspsi : 82.43s CPU 6.23s WALL ( 22829 calls) General routines calbec : 99.83s CPU 11.86s WALL ( 46048 calls) fft : 107.35s CPU 7.94s WALL ( 5100 calls) ffts : 18.67s CPU 1.30s WALL ( 912 calls) fftw : 16053.19s CPU 1096.27s WALL ( 389830 calls) davcio : 186.00s CPU 13.31s WALL ( 10874 calls) Parallel routines PHONON : 5h27m CPU 23m13.94s WALL INITIALIZATION: phq_setup : 9.61s CPU 0.85s WALL ( 6 calls) phq_init : 30.71s CPU 2.48s WALL ( 6 calls) phq_init : 30.71s CPU 2.48s WALL ( 6 calls) init_vloc : 0.24s CPU 0.04s WALL ( 6 calls) init_us_1 : 4.58s CPU 0.31s WALL ( 6 calls) DYNAMICAL MATRIX: dynmat0 : 19.75s CPU 1.38s WALL ( 6 calls) phqscf : 17133.20s CPU 1208.15s WALL ( 6 calls) dynmatrix : 6.16s CPU 0.71s WALL ( 6 calls) phqscf : 17133.20s CPU 1208.15s WALL ( 6 calls) solve_linter : 16997.31s CPU 1197.44s WALL ( 52 calls) drhodv : 52.48s CPU 3.62s WALL ( 52 calls) dynmat0 : 19.75s CPU 1.38s WALL ( 6 calls) dynmat_us : 6.34s CPU 0.44s WALL ( 6 calls) d2ionq : 7.29s CPU 0.49s WALL ( 6 calls) dynmat_us : 6.34s CPU 0.44s WALL ( 6 calls) phqscf : 17133.20s CPU 1208.15s WALL ( 6 calls) solve_linter : 16997.31s CPU 1197.44s WALL ( 52 calls) solve_linter : 16997.31s CPU 1197.44s WALL ( 52 calls) dvqpsi_us : 807.64s CPU 56.07s WALL ( 288 calls) ortho : 10.60s CPU 1.02s WALL ( 1776 calls) cgsolve : 12623.07s CPU 868.26s WALL ( 1776 calls) incdrhoscf : 1227.79s CPU 84.30s WALL ( 1770 calls) vpsifft : 1032.42s CPU 70.96s WALL ( 1476 calls) dv_of_drho : 170.27s CPU 11.74s WALL ( 456 calls) mix_pot : 82.87s CPU 6.46s WALL ( 339 calls) psymdvscf : 275.71s CPU 26.39s WALL ( 334 calls) dvqpsi_us : 807.64s CPU 56.07s WALL ( 288 calls) dvqpsi_us_on : 26.74s CPU 1.93s WALL ( 288 calls) cgsolve : 12623.07s CPU 868.26s WALL ( 1776 calls) ch_psi : 12492.68s CPU 859.34s WALL ( 21937 calls) ch_psi : 12492.68s CPU 859.34s WALL ( 21937 calls) h_psi : 13743.72s CPU 949.36s WALL ( 22829 calls) last : 257.79s CPU 17.17s WALL ( 21937 calls) h_psi : 13743.72s CPU 949.36s WALL ( 22829 calls) add_vuspsi : 82.43s CPU 6.23s WALL ( 22829 calls) incdrhoscf : 1227.79s CPU 84.30s WALL ( 1770 calls) General routines calbec : 99.83s CPU 11.86s WALL ( 46048 calls) fft : 107.35s CPU 7.94s WALL ( 5100 calls) ffts : 18.67s CPU 1.30s WALL ( 912 calls) fftw : 16053.19s CPU 1096.27s WALL ( 389830 calls) davcio : 186.00s CPU 13.31s WALL ( 10874 calls) write_rec : 356.28s CPU 31.89s WALL ( 391 calls) PHONON : 5h27m CPU 23m13.94s WALL This run was terminated on: 11:32:13 13Aug2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=