Program PHONON v.5.3.0 (svn rev. 12139) starts on 1Mar2016 at 11:36:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors Reading data from directory: ./diam.save Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file C_3.98148.UPF: wavefunction(s) 3d renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 367 367 121 4645 4645 893 Dynamical matrices for ( 3, 3, 3) uniform grid of q-points ( 4q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.333333333 0.333333333 -0.333333333 3 0.000000000 0.666666667 0.000000000 4 0.666666667 -0.000000000 0.666666667 Calculation of q = 0.0000000 0.0000000 0.0000000 Possibly too few bands at point 2 -0.16667 0.16667 -0.16667 Possibly too few bands at point 3 -0.33333 0.33333 -0.33333 Possibly too few bands at point 4 0.50000 -0.50000 0.50000 Possibly too few bands at point 5 0.00000 0.33333 0.00000 Possibly too few bands at point 6 -0.16667 0.50000 -0.16667 Possibly too few bands at point 7 0.66667 -0.33333 0.66667 Possibly too few bands at point 8 0.50000 -0.16667 0.50000 Possibly too few bands at point 9 0.33333 0.00000 0.33333 Possibly too few bands at point 10 0.00000 0.66667 0.00000 Possibly too few bands at point 11 0.83333 -0.16667 0.83333 Possibly too few bands at point 12 0.66667 -0.00000 0.66667 Possibly too few bands at point 13 0.00000 -1.00000 0.00000 Possibly too few bands at point 14 0.66667 -0.33333 1.00000 Possibly too few bands at point 15 0.50000 -0.16667 0.83333 Possibly too few bands at point 16 -0.33333 -1.00000 0.00000 bravais-lattice index = 2 lattice parameter (alat) = 6.6425 a.u. unit-cell volume = 73.2698 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 60.0000 Ry charge density cut-off = 240.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 6.64245 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 268.2305 ( 4645 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 16 Methfessel-Paxton smearing, width (Ry)= 0.0200 PseudoPot. # 1 for C read from file: ../../pp/C_3.98148.UPF MD5 check sum: 8b65adcd36341f53911399f4b6efa59f Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 461 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, O_h (m-3m) point group: Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2g G_25' G_5+ To be done Representation 2 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 2.5000 PHONON : 0.54s CPU 0.33s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -1.2432E-17 8.5713E-39 Pert. # 2: Fermi energy shift (Ry) = -9.8301E-18 -5.8775E-39 Pert. # 3: Fermi energy shift (Ry) = -4.9150E-18 -3.4285E-39 iter # 1 total cpu time : 0.9 secs av.it.: 5.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.953E-07 Pert. # 1: Fermi energy shift (Ry) = -6.1438E-18 -4.2091E-41 Pert. # 2: Fermi energy shift (Ry) = 1.2721E-17 -5.5101E-40 Pert. # 3: Fermi energy shift (Ry) = -1.1565E-18 -4.5918E-41 iter # 2 total cpu time : 1.7 secs av.it.: 8.9 thresh= 8.918E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.305E-10 Pert. # 1: Fermi energy shift (Ry) = -3.6140E-19 8.8368E-41 Pert. # 2: Fermi energy shift (Ry) = -5.7824E-19 1.1766E-40 Pert. # 3: Fermi energy shift (Ry) = 2.6021E-18 4.3048E-42 iter # 3 total cpu time : 2.3 secs av.it.: 7.8 thresh= 1.518E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.150E-11 Pert. # 1: Fermi energy shift (Ry) = -1.8070E-18 4.5918E-41 Pert. # 2: Fermi energy shift (Ry) = -1.7347E-18 1.4325E-40 Pert. # 3: Fermi energy shift (Ry) = -6.7943E-18 3.0612E-41 iter # 4 total cpu time : 3.0 secs av.it.: 7.8 thresh= 4.636E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.063E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -1.3786E-25 4.0124E-36 Pert. # 2: Fermi energy shift (Ry) = 1.3786E-25 -9.7801E-36 Pert. # 3: Fermi energy shift (Ry) = -2.2058E-24 5.0154E-36 iter # 1 total cpu time : 3.6 secs av.it.: 5.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.679E-07 Pert. # 1: Fermi energy shift (Ry) = 1.5854E-24 -6.8571E-39 Pert. # 2: Fermi energy shift (Ry) = 1.2408E-24 3.9183E-38 Pert. # 3: Fermi energy shift (Ry) = -1.3786E-25 1.9102E-38 iter # 2 total cpu time : 4.4 secs av.it.: 8.9 thresh= 6.066E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.500E-10 Pert. # 1: Fermi energy shift (Ry) = 1.8612E-24 -7.3468E-40 Pert. # 2: Fermi energy shift (Ry) = -1.3786E-25 -7.3468E-40 Pert. # 3: Fermi energy shift (Ry) = -7.8582E-24 7.3468E-40 iter # 3 total cpu time : 5.1 secs av.it.: 8.2 thresh= 1.871E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.796E-11 Pert. # 1: Fermi energy shift (Ry) = 1.4476E-24 -3.3673E-40 Pert. # 2: Fermi energy shift (Ry) = -4.1359E-25 -4.8979E-40 Pert. # 3: Fermi energy shift (Ry) = 3.5844E-24 1.1939E-39 iter # 4 total cpu time : 5.9 secs av.it.: 8.3 thresh= 5.288E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.169E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.457567 [THz] = 15.262804 [cm-1] freq ( 2) = 0.457567 [THz] = 15.262804 [cm-1] freq ( 3) = 0.457567 [THz] = 15.262804 [cm-1] freq ( 4) = 27.944233 [THz] = 932.119268 [cm-1] freq ( 5) = 27.944233 [THz] = 932.119268 [cm-1] freq ( 6) = 27.944233 [THz] = 932.119268 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1 - 3) = 15.3 [cm-1] --> T_1u G_15 G_4- I freq ( 4 - 6) = 932.1 [cm-1] --> T_2g G_25' G_5+ R Calculation of q = -0.3333333 0.3333333 -0.3333333 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 367 367 139 4645 4645 1037 bravais-lattice index = 2 lattice parameter (alat) = 6.6425 a.u. unit-cell volume = 73.2698 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 7.96 number of Kohn-Sham states= 4 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 6.642450 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for C read from file: ../../pp/C_3.98148.UPF MD5 check sum: 8b65adcd36341f53911399f4b6efa59f Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 461 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential C 3.98 12.01078 C ( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 112 Methfessel-Paxton smearing, width (Ry)= 0.0200 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 589, 4) NL pseudopotentials 0.07 Mb ( 589, 8) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.04 Mb ( 4645) G-vector shells 0.00 Mb ( 92) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 589, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : ./_ph0/diam.q_2/diam.save/charge-density.dat Starting wfc are 18 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 8.5 total cpu time spent up to now is 2.4 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 12.9067 ev Writing output data file diam.save Possibly too few bands at point 2 -0.33333 0.33333 -0.33333 Possibly too few bands at point 3 -0.16667 0.16667 -0.16667 Possibly too few bands at point 4 -0.50000 0.50000 -0.50000 Possibly too few bands at point 5 -0.33333 0.33333 -0.33333 Possibly too few bands at point 6 -0.66667 0.66667 -0.66667 Possibly too few bands at point 7 0.50000 -0.50000 0.50000 Possibly too few bands at point 8 0.16667 -0.16667 0.16667 Possibly too few bands at point 9 0.00000 0.33333 0.00000 Possibly too few bands at point 10 -0.33333 0.66667 -0.33333 Possibly too few bands at point 11 -0.16667 0.50000 -0.16667 Possibly too few bands at point 12 -0.50000 0.83333 -0.50000 Possibly too few bands at point 13 0.66667 -0.33333 0.66667 Possibly too few bands at point 14 0.33333 -0.00000 0.33333 Possibly too few bands at point 15 0.50000 -0.16667 0.50000 Possibly too few bands at point 16 0.16667 0.16667 0.16667 Possibly too few bands at point 17 0.33333 0.00000 0.33333 Possibly too few bands at point 18 -0.00000 0.33333 -0.00000 Possibly too few bands at point 19 0.00000 0.66667 0.00000 Possibly too few bands at point 20 -0.33333 1.00000 -0.33333 Possibly too few bands at point 21 0.83333 -0.16667 0.83333 Possibly too few bands at point 22 0.50000 0.16667 0.50000 Possibly too few bands at point 23 0.66667 -0.00000 0.66667 Possibly too few bands at point 24 0.33333 0.33333 0.33333 Possibly too few bands at point 25 0.00000 -1.00000 0.00000 Possibly too few bands at point 26 -0.33333 -0.66667 -0.33333 Possibly too few bands at point 27 0.66667 -0.33333 1.00000 Possibly too few bands at point 28 0.33333 -0.00000 0.66667 Possibly too few bands at point 29 0.50000 -0.16667 0.83333 Possibly too few bands at point 30 0.16667 0.16667 0.50000 Possibly too few bands at point 31 -0.33333 -1.00000 0.00000 Possibly too few bands at point 32 -0.66667 -0.66667 -0.33333 Possibly too few bands at point 33 0.16667 0.16667 -0.16667 Possibly too few bands at point 34 -0.16667 0.50000 -0.50000 Possibly too few bands at point 35 0.16667 0.16667 0.16667 Possibly too few bands at point 36 -0.16667 0.50000 -0.16667 Possibly too few bands at point 37 0.16667 -0.16667 0.16667 Possibly too few bands at point 38 -0.16667 0.16667 -0.16667 Possibly too few bands at point 39 0.33333 0.33333 -0.33333 Possibly too few bands at point 40 0.00000 0.66667 -0.66667 Possibly too few bands at point 41 0.33333 0.33333 0.33333 Possibly too few bands at point 42 0.00000 0.66667 0.00000 Possibly too few bands at point 43 0.33333 -0.33333 0.33333 Possibly too few bands at point 45 -0.50000 -0.50000 0.50000 Possibly too few bands at point 46 -0.83333 -0.16667 0.16667 Possibly too few bands at point 47 0.00000 -0.33333 0.00000 Possibly too few bands at point 48 -0.33333 0.00000 -0.33333 Possibly too few bands at point 49 0.16667 0.50000 -0.16667 Possibly too few bands at point 50 -0.16667 0.83333 -0.50000 Possibly too few bands at point 51 0.16667 0.50000 0.16667 Possibly too few bands at point 52 -0.16667 0.83333 -0.16667 Possibly too few bands at point 53 0.16667 -0.50000 0.16667 Possibly too few bands at point 54 -0.16667 -0.16667 -0.16667 Possibly too few bands at point 55 -0.16667 -0.50000 -0.16667 Possibly too few bands at point 56 -0.50000 -0.16667 -0.50000 Possibly too few bands at point 57 0.50000 -0.16667 -0.16667 Possibly too few bands at point 58 0.16667 0.16667 -0.50000 Possibly too few bands at point 59 -0.66667 -0.33333 0.66667 Possibly too few bands at point 60 -1.00000 -0.00000 0.33333 Possibly too few bands at point 61 -0.66667 -0.33333 -0.66667 Possibly too few bands at point 62 -1.00000 -0.00000 -1.00000 Possibly too few bands at point 63 -0.66667 0.33333 -0.66667 Possibly too few bands at point 64 -1.00000 0.66667 -1.00000 Possibly too few bands at point 65 0.66667 0.33333 0.66667 Possibly too few bands at point 66 0.33333 0.66667 0.33333 Possibly too few bands at point 67 -0.33333 0.66667 0.66667 Possibly too few bands at point 68 -0.66667 1.00000 0.33333 Possibly too few bands at point 69 -0.50000 -0.16667 0.50000 Possibly too few bands at point 70 -0.83333 0.16667 0.16667 Possibly too few bands at point 71 -0.50000 -0.16667 -0.50000 Possibly too few bands at point 72 -0.83333 0.16667 -0.83333 Possibly too few bands at point 73 -0.50000 0.16667 -0.50000 Possibly too few bands at point 74 -0.83333 0.50000 -0.83333 Possibly too few bands at point 75 0.50000 0.16667 0.50000 Possibly too few bands at point 76 0.16667 0.50000 0.16667 Possibly too few bands at point 77 -0.16667 0.50000 0.50000 Possibly too few bands at point 78 -0.50000 0.83333 0.16667 Possibly too few bands at point 79 -0.33333 0.00000 0.33333 Possibly too few bands at point 80 -0.66667 0.33333 -0.00000 Possibly too few bands at point 81 -0.33333 0.00000 -0.33333 Possibly too few bands at point 82 -0.66667 0.33333 -0.66667 Possibly too few bands at point 83 0.00000 -0.66667 0.00000 Possibly too few bands at point 84 -0.33333 -0.33333 -0.33333 Possibly too few bands at point 85 -0.83333 -0.16667 0.83333 Possibly too few bands at point 86 -1.16667 0.16667 0.50000 Possibly too few bands at point 87 -0.83333 -0.16667 -0.83333 Possibly too few bands at point 88 -1.16667 0.16667 -1.16667 Possibly too few bands at point 89 -0.83333 0.16667 -0.83333 Possibly too few bands at point 90 -1.16667 0.50000 -1.16667 Possibly too few bands at point 91 0.83333 0.16667 0.83333 Possibly too few bands at point 92 0.50000 0.50000 0.50000 Possibly too few bands at point 93 -0.16667 0.83333 0.83333 Possibly too few bands at point 94 -0.50000 1.16667 0.50000 Possibly too few bands at point 95 -0.66667 0.00000 0.66667 Possibly too few bands at point 96 -1.00000 0.33333 0.33333 Possibly too few bands at point 97 -0.66667 0.00000 -0.66667 Possibly too few bands at point 98 -1.00000 0.33333 -1.00000 Possibly too few bands at point 99 -0.66667 -0.33333 1.00000 Possibly too few bands at point 100 -1.00000 0.00000 0.66667 Possibly too few bands at point 101 -1.00000 0.33333 -0.66667 Possibly too few bands at point 102 -1.33333 0.66667 -1.00000 Possibly too few bands at point 103 1.00000 0.33333 0.66667 Possibly too few bands at point 104 0.66667 0.66667 0.33333 Possibly too few bands at point 105 -0.50000 -0.16667 0.83333 Possibly too few bands at point 106 -0.83333 0.16667 0.50000 Possibly too few bands at point 107 -0.83333 -0.16667 -0.50000 Possibly too few bands at point 108 -1.16667 0.16667 -0.83333 Possibly too few bands at point 109 0.83333 0.16667 0.50000 Possibly too few bands at point 110 0.50000 0.50000 0.16667 Possibly too few bands at point 111 0.33333 -1.00000 0.00000 Possibly too few bands at point 112 -0.00000 -0.66667 -0.33333 bravais-lattice index = 2 lattice parameter (alat) = 6.6425 a.u. unit-cell volume = 73.2698 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 60.0000 Ry charge density cut-off = 240.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 6.64245 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.3333333 0.3333333 -0.3333333 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 268.2305 ( 4645 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 112 Methfessel-Paxton smearing, width (Ry)= 0.0200 PseudoPot. # 1 for C read from file: ../../pp/C_3.98148.UPF MD5 check sum: 8b65adcd36341f53911399f4b6efa59f Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 461 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, C_3v (3m) point group: Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 1 modes -A_1 L_1 To be done Representation 3 2 modes -E L_3 To be done Representation 4 2 modes -E L_3 To be done Alpha used in Ewald sum = 2.5000 PHONON : 16.76s CPU 8.49s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 9.2 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.220E-03 iter # 2 total cpu time : 10.0 secs av.it.: 7.3 thresh= 3.493E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.729E-03 iter # 3 total cpu time : 10.8 secs av.it.: 6.3 thresh= 6.107E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.262E-06 iter # 4 total cpu time : 11.7 secs av.it.: 7.5 thresh= 1.504E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.814E-08 iter # 5 total cpu time : 12.5 secs av.it.: 7.7 thresh= 2.610E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.671E-10 iter # 6 total cpu time : 13.3 secs av.it.: 7.8 thresh= 2.583E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.772E-11 iter # 7 total cpu time : 14.1 secs av.it.: 7.2 thresh= 7.597E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.774E-11 iter # 8 total cpu time : 14.8 secs av.it.: 6.6 thresh= 7.598E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.457E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 15.6 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.220E-03 iter # 2 total cpu time : 16.4 secs av.it.: 7.3 thresh= 3.493E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.729E-03 iter # 3 total cpu time : 17.1 secs av.it.: 6.3 thresh= 6.107E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.263E-06 iter # 4 total cpu time : 17.9 secs av.it.: 7.5 thresh= 1.504E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.806E-08 iter # 5 total cpu time : 18.8 secs av.it.: 7.7 thresh= 2.609E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.715E-10 iter # 6 total cpu time : 19.6 secs av.it.: 7.8 thresh= 2.591E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.247E-11 iter # 7 total cpu time : 20.4 secs av.it.: 7.1 thresh= 7.904E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.836E-11 iter # 8 total cpu time : 21.1 secs av.it.: 6.6 thresh= 7.639E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.353E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 22.5 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.552E-06 iter # 2 total cpu time : 24.3 secs av.it.: 8.9 thresh= 1.246E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.214E-09 iter # 3 total cpu time : 26.2 secs av.it.: 8.9 thresh= 5.670E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.513E-11 iter # 4 total cpu time : 27.9 secs av.it.: 8.4 thresh= 8.668E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.912E-12 iter # 5 total cpu time : 29.6 secs av.it.: 8.1 thresh= 1.706E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.967E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 31.0 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.552E-06 iter # 2 total cpu time : 32.8 secs av.it.: 8.9 thresh= 1.246E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.203E-09 iter # 3 total cpu time : 34.7 secs av.it.: 8.8 thresh= 5.660E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.506E-11 iter # 4 total cpu time : 36.5 secs av.it.: 8.3 thresh= 8.664E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.907E-12 iter # 5 total cpu time : 38.2 secs av.it.: 8.1 thresh= 1.705E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.932E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 8 List of q in the star: 1 -0.333333333 0.333333333 -0.333333333 2 0.333333333 0.333333333 -0.333333333 3 0.333333333 0.333333333 0.333333333 4 -0.333333333 0.333333333 0.333333333 5 0.333333333 -0.333333333 0.333333333 6 -0.333333333 -0.333333333 -0.333333333 7 0.333333333 -0.333333333 -0.333333333 8 -0.333333333 -0.333333333 0.333333333 Diagonalizing the dynamical matrix q = ( -0.333333333 0.333333333 -0.333333333 ) ************************************************************************** freq ( 1) = 14.902102 [THz] = 497.080630 [cm-1] freq ( 2) = 14.902102 [THz] = 497.080630 [cm-1] freq ( 3) = 26.520058 [THz] = 884.613928 [cm-1] freq ( 4) = 33.624925 [THz] = 1121.606777 [cm-1] freq ( 5) = 33.624925 [THz] = 1121.606777 [cm-1] freq ( 6) = 37.499230 [THz] = 1250.839681 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: freq ( 1 - 2) = 497.1 [cm-1] --> E L_3 freq ( 3 - 3) = 884.6 [cm-1] --> A_1 L_1 freq ( 4 - 5) = 1121.6 [cm-1] --> E L_3 freq ( 6 - 6) = 1250.8 [cm-1] --> A_1 L_1 Calculation of q = 0.0000000 0.6666667 0.0000000 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 367 367 127 4645 4645 965 bravais-lattice index = 2 lattice parameter (alat) = 6.6425 a.u. unit-cell volume = 73.2698 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 7.96 number of Kohn-Sham states= 4 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 6.642450 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for C read from file: ../../pp/C_3.98148.UPF MD5 check sum: 8b65adcd36341f53911399f4b6efa59f Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 461 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential C 3.98 12.01078 C ( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 96 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0000000 k( 3) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0370370 k( 4) = ( -0.1666667 0.8333333 -0.1666667), wk = 0.0000000 k( 5) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0370370 k( 6) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0000000 k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0370370 k( 8) = ( 0.5000000 0.1666667 0.5000000), wk = 0.0000000 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0370370 k( 12) = ( -0.1666667 1.1666667 -0.1666667), wk = 0.0000000 k( 13) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.0370370 k( 14) = ( 0.6666667 0.3333333 0.6666667), wk = 0.0000000 k( 15) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.0370370 k( 16) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 17) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.6666667 0.3333333), wk = 0.0000000 k( 19) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0092593 k( 20) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0000000 k( 21) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.0370370 k( 22) = ( 0.8333333 0.5000000 0.8333333), wk = 0.0000000 k( 23) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.0370370 k( 24) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0000000 k( 25) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0092593 k( 26) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0000000 k( 27) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.0370370 k( 28) = ( 0.6666667 0.3333333 1.0000000), wk = 0.0000000 k( 29) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.0740741 k( 30) = ( 0.5000000 0.5000000 0.8333333), wk = 0.0000000 k( 31) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.0370370 k( 32) = ( -0.3333333 -0.3333333 0.0000000), wk = 0.0000000 k( 33) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0370370 k( 34) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0000000 k( 35) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0370370 k( 36) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0000000 k( 37) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 38) = ( -0.3333333 0.6666667 0.0000000), wk = 0.0000000 k( 39) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0092593 k( 40) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0000000 k( 41) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0740741 k( 42) = ( -0.5000000 0.8333333 -0.1666667), wk = 0.0000000 k( 43) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0370370 k( 44) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0000000 k( 45) = ( 0.1666667 -0.1666667 0.5000000), wk = 0.0740741 k( 46) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0000000 k( 47) = ( 0.3333333 -0.6666667 0.6666667), wk = 0.0740741 k( 48) = ( 0.3333333 0.0000000 0.6666667), wk = 0.0000000 k( 49) = ( -0.6666667 0.3333333 -0.6666667), wk = 0.0370370 k( 50) = ( -0.6666667 1.0000000 -0.6666667), wk = 0.0000000 k( 51) = ( -0.6666667 0.6666667 -0.3333333), wk = 0.0740741 k( 52) = ( -0.6666667 1.3333333 -0.3333333), wk = 0.0000000 k( 53) = ( 0.1666667 -0.5000000 0.5000000), wk = 0.0740741 k( 54) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0000000 k( 55) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0370370 k( 56) = ( -0.5000000 0.8333333 -0.5000000), wk = 0.0000000 k( 57) = ( -0.5000000 0.5000000 -0.1666667), wk = 0.0740741 k( 58) = ( -0.5000000 1.1666667 -0.1666667), wk = 0.0000000 k( 59) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0370370 k( 60) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0000000 k( 61) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 62) = ( -0.3333333 1.0000000 0.0000000), wk = 0.0000000 k( 63) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0370370 k( 64) = ( -0.6666667 0.6666667 0.0000000), wk = 0.0000000 k( 65) = ( 0.0000000 -0.6666667 0.0000000), wk = 0.0092593 k( 66) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 67) = ( 0.1666667 -0.8333333 0.8333333), wk = 0.0740741 k( 68) = ( 0.1666667 -0.1666667 0.8333333), wk = 0.0000000 k( 69) = ( -0.8333333 0.1666667 -0.8333333), wk = 0.0370370 k( 70) = ( -0.8333333 0.8333333 -0.8333333), wk = 0.0000000 k( 71) = ( -0.8333333 0.8333333 -0.1666667), wk = 0.0740741 k( 72) = ( -0.8333333 1.5000000 -0.1666667), wk = 0.0000000 k( 73) = ( 0.0000000 -0.6666667 0.6666667), wk = 0.0370370 k( 74) = ( 0.0000000 -0.0000000 0.6666667), wk = 0.0000000 k( 75) = ( -0.6666667 0.6666667 0.0000000), wk = 0.0370370 k( 76) = ( -0.6666667 1.3333333 0.0000000), wk = 0.0000000 k( 77) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 78) = ( 1.0000000 0.6666667 0.0000000), wk = 0.0000000 k( 79) = ( 0.3333333 -1.0000000 0.6666667), wk = 0.0740741 k( 80) = ( 0.3333333 -0.3333333 0.6666667), wk = 0.0000000 k( 81) = ( -1.0000000 0.3333333 -0.6666667), wk = 0.0370370 k( 82) = ( -1.0000000 1.0000000 -0.6666667), wk = 0.0000000 k( 83) = ( 1.0000000 0.6666667 -0.3333333), wk = 0.0370370 k( 84) = ( 1.0000000 1.3333333 -0.3333333), wk = 0.0000000 k( 85) = ( -1.0000000 -0.6666667 -0.3333333), wk = 0.0370370 k( 86) = ( -1.0000000 0.0000000 -0.3333333), wk = 0.0000000 k( 87) = ( 0.1666667 -0.8333333 0.5000000), wk = 0.0740741 k( 88) = ( 0.1666667 -0.1666667 0.5000000), wk = 0.0000000 k( 89) = ( 0.8333333 0.5000000 -0.1666667), wk = 0.0740741 k( 90) = ( 0.8333333 1.1666667 -0.1666667), wk = 0.0000000 k( 91) = ( 1.0000000 0.0000000 -0.3333333), wk = 0.0370370 k( 92) = ( 1.0000000 0.6666667 -0.3333333), wk = 0.0000000 k( 93) = ( 0.0000000 -0.3333333 -1.0000000), wk = 0.0185185 k( 94) = ( 0.0000000 0.3333333 -1.0000000), wk = 0.0000000 k( 95) = ( 0.0000000 0.3333333 -1.0000000), wk = 0.0185185 k( 96) = ( 0.0000000 1.0000000 -1.0000000), wk = 0.0000000 Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 589, 4) NL pseudopotentials 0.07 Mb ( 589, 8) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.04 Mb ( 4645) G-vector shells 0.00 Mb ( 92) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 589, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : ./_ph0/diam.q_3/diam.save/charge-density.dat Starting wfc are 18 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 8.4 total cpu time spent up to now is 4.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev): -8.0055 13.7985 13.7985 13.7985 k = 0.0000 0.6667 0.0000 ( 576 PWs) bands (ev): -3.8432 6.7389 8.2932 8.2932 k =-0.1667 0.1667-0.1667 ( 570 PWs) bands (ev): -7.2109 10.0013 12.7371 12.7371 k =-0.1667 0.8333-0.1667 ( 576 PWs) bands (ev): -1.1568 3.6382 5.8664 7.9575 k =-0.3333 0.3333-0.3333 ( 589 PWs) bands (ev): -4.8750 4.2948 11.4013 11.4013 k =-0.3333 1.0000-0.3333 ( 572 PWs) bands (ev): -0.2386 2.8459 4.0666 8.9455 k = 0.5000-0.5000 0.5000 ( 580 PWs) bands (ev): -1.8681 0.0421 10.9078 10.9078 k = 0.5000 0.1667 0.5000 ( 575 PWs) bands (ev): -3.1307 3.1041 8.0231 10.7369 k = 0.0000 0.3333 0.0000 ( 572 PWs) bands (ev): -6.9471 11.1243 11.1243 11.6634 k = 0.0000 1.0000 0.0000 ( 588 PWs) bands (ev): 1.0060 1.0060 7.2737 7.2737 k =-0.1667 0.5000-0.1667 ( 579 PWs) bands (ev): -5.1260 6.5063 9.8216 10.3647 k =-0.1667 1.1667-0.1667 ( 576 PWs) bands (ev): -1.1568 3.6382 5.8664 7.9575 k = 0.6667-0.3333 0.6667 ( 574 PWs) bands (ev): -1.9861 1.5493 8.7466 9.6920 k = 0.6667 0.3333 0.6667 ( 574 PWs) bands (ev): -1.9861 1.5493 8.7466 9.6920 k = 0.5000-0.1667 0.5000 ( 575 PWs) bands (ev): -3.1307 3.1041 8.0231 10.7369 k = 0.5000 0.5000 0.5000 ( 580 PWs) bands (ev): -1.8681 0.0421 10.9078 10.9078 k = 0.3333 0.0000 0.3333 ( 572 PWs) bands (ev): -5.9022 8.0966 8.8413 12.3799 k = 0.3333 0.6667 0.3333 ( 574 PWs) bands (ev): -1.9861 1.5493 8.7466 9.6920 k = 0.0000 0.6667 0.0000 ( 576 PWs) bands (ev): -3.8432 6.7389 8.2932 8.2932 k = 0.0000 1.3333 0.0000 ( 576 PWs) bands (ev): -3.8432 6.7389 8.2932 8.2932 k = 0.8333-0.1667 0.8333 ( 576 PWs) bands (ev): -1.1568 3.6382 5.8664 7.9575 k = 0.8333 0.5000 0.8333 ( 579 PWs) bands (ev): -5.1260 6.5063 9.8216 10.3647 k = 0.6667-0.0000 0.6667 ( 572 PWs) bands (ev): -0.2386 2.8459 4.0666 8.9455 k = 0.6667 0.6667 0.6667 ( 589 PWs) bands (ev): -4.8750 4.2948 11.4013 11.4013 k = 0.0000-1.0000 0.0000 ( 588 PWs) bands (ev): 1.0060 1.0060 7.2737 7.2737 k = 0.0000-0.3333 0.0000 ( 572 PWs) bands (ev): -6.9471 11.1243 11.1243 11.6634 k = 0.6667-0.3333 1.0000 ( 574 PWs) bands (ev): -2.8636 5.1451 6.2581 8.8345 k = 0.6667 0.3333 1.0000 ( 574 PWs) bands (ev): -2.8636 5.1451 6.2581 8.8345 k = 0.5000-0.1667 0.8333 ( 574 PWs) bands (ev): -0.0613 1.8684 5.8454 7.6333 k = 0.5000 0.5000 0.8333 ( 575 PWs) bands (ev): -3.1307 3.1041 8.0231 10.7369 k =-0.3333-1.0000 0.0000 ( 584 PWs) bands (ev): 1.6249 1.6249 5.6778 5.6778 k =-0.3333-0.3333 0.0000 ( 572 PWs) bands (ev): -5.9022 8.0966 8.8413 12.3799 k = 0.1667-0.1667 0.1667 ( 570 PWs) bands (ev): -7.2109 10.0013 12.7371 12.7371 k = 0.1667 0.5000 0.1667 ( 579 PWs) bands (ev): -5.1260 6.5063 9.8216 10.3647 k = 0.3333-0.3333 0.3333 ( 589 PWs) bands (ev): -4.8750 4.2948 11.4013 11.4013 k = 0.3333 0.3333 0.3333 ( 589 PWs) bands (ev): -4.8750 4.2948 11.4013 11.4013 k =-0.3333 0.0000 0.0000 ( 572 PWs) bands (ev): -6.9471 11.1243 11.1243 11.6634 k =-0.3333 0.6667 0.0000 ( 574 PWs) bands (ev): -2.8636 5.1451 6.2581 8.8345 k = 0.0000-0.3333 0.0000 ( 572 PWs) bands (ev): -6.9471 11.1243 11.1243 11.6634 k = 0.0000 0.3333 0.0000 ( 572 PWs) bands (ev): -6.9471 11.1243 11.1243 11.6634 k =-0.5000 0.1667-0.1667 ( 579 PWs) bands (ev): -5.1260 6.5063 9.8216 10.3647 k =-0.5000 0.8333-0.1667 ( 574 PWs) bands (ev): -0.0613 1.8684 5.8454 7.6333 k = 0.1667-0.5000 0.1667 ( 579 PWs) bands (ev): -5.1260 6.5063 9.8216 10.3647 k = 0.1667 0.1667 0.1667 ( 570 PWs) bands (ev): -7.2109 10.0013 12.7371 12.7371 k = 0.1667-0.1667 0.5000 ( 579 PWs) bands (ev): -5.1260 6.5063 9.8216 10.3647 k = 0.1667 0.5000 0.5000 ( 575 PWs) bands (ev): -3.1307 3.1041 8.0231 10.7369 k = 0.3333-0.6667 0.6667 ( 574 PWs) bands (ev): -1.9861 1.5493 8.7466 9.6920 k = 0.3333 0.0000 0.6667 ( 574 PWs) bands (ev): -2.8636 5.1451 6.2581 8.8345 k =-0.6667 0.3333-0.6667 ( 574 PWs) bands (ev): -1.9861 1.5493 8.7466 9.6920 k =-0.6667 1.0000-0.6667 ( 572 PWs) bands (ev): -5.9022 8.0966 8.8413 12.3799 k =-0.6667 0.6667-0.3333 ( 574 PWs) bands (ev): -1.9861 1.5493 8.7466 9.6920 k =-0.6667 1.3333-0.3333 ( 574 PWs) bands (ev): -1.9861 1.5493 8.7466 9.6920 k = 0.1667-0.5000 0.5000 ( 575 PWs) bands (ev): -3.1307 3.1041 8.0231 10.7369 k = 0.1667 0.1667 0.5000 ( 579 PWs) bands (ev): -5.1260 6.5063 9.8216 10.3647 k =-0.5000 0.1667-0.5000 ( 575 PWs) bands (ev): -3.1307 3.1041 8.0231 10.7369 k =-0.5000 0.8333-0.5000 ( 575 PWs) bands (ev): -3.1307 3.1041 8.0231 10.7369 k =-0.5000 0.5000-0.1667 ( 575 PWs) bands (ev): -3.1307 3.1041 8.0231 10.7369 k =-0.5000 1.1667-0.1667 ( 574 PWs) bands (ev): -0.0613 1.8684 5.8454 7.6333 k = 0.0000-0.3333 0.3333 ( 572 PWs) bands (ev): -5.9022 8.0966 8.8413 12.3799 k = 0.0000 0.3333 0.3333 ( 572 PWs) bands (ev): -5.9022 8.0966 8.8413 12.3799 k =-0.3333 0.3333 0.0000 ( 572 PWs) bands (ev): -5.9022 8.0966 8.8413 12.3799 k =-0.3333 1.0000 0.0000 ( 584 PWs) bands (ev): 1.6249 1.6249 5.6778 5.6778 k =-0.6667 0.0000 0.0000 ( 576 PWs) bands (ev): -3.8432 6.7389 8.2932 8.2932 k =-0.6667 0.6667 0.0000 ( 572 PWs) bands (ev): -0.2386 2.8459 4.0666 8.9455 k = 0.0000-0.6667 0.0000 ( 576 PWs) bands (ev): -3.8432 6.7389 8.2932 8.2932 k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev): -8.0055 13.7985 13.7985 13.7985 k = 0.1667-0.8333 0.8333 ( 576 PWs) bands (ev): -1.1568 3.6382 5.8664 7.9575 k = 0.1667-0.1667 0.8333 ( 576 PWs) bands (ev): -1.1568 3.6382 5.8664 7.9575 k =-0.8333 0.1667-0.8333 ( 576 PWs) bands (ev): -1.1568 3.6382 5.8664 7.9575 k =-0.8333 0.8333-0.8333 ( 570 PWs) bands (ev): -7.2109 10.0013 12.7371 12.7371 k =-0.8333 0.8333-0.1667 ( 576 PWs) bands (ev): -1.1568 3.6382 5.8664 7.9575 k =-0.8333 1.5000-0.1667 ( 574 PWs) bands (ev): -0.0613 1.8684 5.8454 7.6333 k = 0.0000-0.6667 0.6667 ( 572 PWs) bands (ev): -0.2386 2.8459 4.0666 8.9455 k = 0.0000-0.0000 0.6667 ( 576 PWs) bands (ev): -3.8432 6.7389 8.2932 8.2932 k =-0.6667 0.6667 0.0000 ( 572 PWs) bands (ev): -0.2386 2.8459 4.0666 8.9455 k =-0.6667 1.3333 0.0000 ( 572 PWs) bands (ev): -0.2386 2.8459 4.0666 8.9455 k = 1.0000 0.0000 0.0000 ( 588 PWs) bands (ev): 1.0060 1.0060 7.2737 7.2737 k = 1.0000 0.6667 0.0000 ( 584 PWs) bands (ev): 1.6249 1.6249 5.6778 5.6778 k = 0.3333-1.0000 0.6667 ( 574 PWs) bands (ev): -2.8636 5.1451 6.2581 8.8345 k = 0.3333-0.3333 0.6667 ( 574 PWs) bands (ev): -1.9861 1.5493 8.7466 9.6920 k =-1.0000 0.3333-0.6667 ( 574 PWs) bands (ev): -2.8636 5.1451 6.2581 8.8345 k =-1.0000 1.0000-0.6667 ( 572 PWs) bands (ev): -6.9471 11.1243 11.1243 11.6634 k = 1.0000 0.6667-0.3333 ( 574 PWs) bands (ev): -2.8636 5.1451 6.2581 8.8345 k = 1.0000 1.3333-0.3333 ( 574 PWs) bands (ev): -2.8636 5.1451 6.2581 8.8345 k =-1.0000-0.6667-0.3333 ( 574 PWs) bands (ev): -2.8636 5.1451 6.2581 8.8345 k =-1.0000 0.0000-0.3333 ( 584 PWs) bands (ev): 1.6249 1.6249 5.6778 5.6778 k = 0.1667-0.8333 0.5000 ( 574 PWs) bands (ev): -0.0613 1.8684 5.8454 7.6333 k = 0.1667-0.1667 0.5000 ( 579 PWs) bands (ev): -5.1260 6.5063 9.8216 10.3647 k = 0.8333 0.5000-0.1667 ( 574 PWs) bands (ev): -0.0613 1.8684 5.8454 7.6333 k = 0.8333 1.1667-0.1667 ( 576 PWs) bands (ev): -1.1568 3.6382 5.8664 7.9575 k = 1.0000 0.0000-0.3333 ( 584 PWs) bands (ev): 1.6249 1.6249 5.6778 5.6778 k = 1.0000 0.6667-0.3333 ( 574 PWs) bands (ev): -2.8636 5.1451 6.2581 8.8345 k = 0.0000-0.3333-1.0000 ( 584 PWs) bands (ev): 1.6249 1.6249 5.6778 5.6778 k = 0.0000 0.3333-1.0000 ( 584 PWs) bands (ev): 1.6249 1.6249 5.6778 5.6778 k = 0.0000 0.3333-1.0000 ( 584 PWs) bands (ev): 1.6249 1.6249 5.6778 5.6778 k = 0.0000 1.0000-1.0000 ( 588 PWs) bands (ev): 1.0060 1.0060 7.2737 7.2737 the Fermi energy is 12.9067 ev Writing output data file diam.save Possibly too few bands at point 2 0.00000 0.66667 0.00000 Possibly too few bands at point 3 -0.16667 0.16667 -0.16667 Possibly too few bands at point 4 -0.16667 0.83333 -0.16667 Possibly too few bands at point 5 -0.33333 0.33333 -0.33333 Possibly too few bands at point 6 -0.33333 1.00000 -0.33333 Possibly too few bands at point 7 0.50000 -0.50000 0.50000 Possibly too few bands at point 8 0.50000 0.16667 0.50000 Possibly too few bands at point 9 0.00000 0.33333 0.00000 Possibly too few bands at point 10 0.00000 1.00000 0.00000 Possibly too few bands at point 11 -0.16667 0.50000 -0.16667 Possibly too few bands at point 12 -0.16667 1.16667 -0.16667 Possibly too few bands at point 13 0.66667 -0.33333 0.66667 Possibly too few bands at point 14 0.66667 0.33333 0.66667 Possibly too few bands at point 15 0.50000 -0.16667 0.50000 Possibly too few bands at point 16 0.50000 0.50000 0.50000 Possibly too few bands at point 17 0.33333 0.00000 0.33333 Possibly too few bands at point 18 0.33333 0.66667 0.33333 Possibly too few bands at point 19 0.00000 0.66667 0.00000 Possibly too few bands at point 20 0.00000 1.33333 0.00000 Possibly too few bands at point 21 0.83333 -0.16667 0.83333 Possibly too few bands at point 22 0.83333 0.50000 0.83333 Possibly too few bands at point 23 0.66667 -0.00000 0.66667 Possibly too few bands at point 24 0.66667 0.66667 0.66667 Possibly too few bands at point 25 0.00000 -1.00000 0.00000 Possibly too few bands at point 26 0.00000 -0.33333 0.00000 Possibly too few bands at point 27 0.66667 -0.33333 1.00000 Possibly too few bands at point 28 0.66667 0.33333 1.00000 Possibly too few bands at point 29 0.50000 -0.16667 0.83333 Possibly too few bands at point 30 0.50000 0.50000 0.83333 Possibly too few bands at point 31 -0.33333 -1.00000 0.00000 Possibly too few bands at point 32 -0.33333 -0.33333 0.00000 Possibly too few bands at point 33 0.16667 -0.16667 0.16667 Possibly too few bands at point 34 0.16667 0.50000 0.16667 Possibly too few bands at point 35 0.33333 -0.33333 0.33333 Possibly too few bands at point 36 0.33333 0.33333 0.33333 Possibly too few bands at point 37 -0.33333 0.00000 0.00000 Possibly too few bands at point 38 -0.33333 0.66667 0.00000 Possibly too few bands at point 39 0.00000 -0.33333 0.00000 Possibly too few bands at point 40 0.00000 0.33333 0.00000 Possibly too few bands at point 41 -0.50000 0.16667 -0.16667 Possibly too few bands at point 42 -0.50000 0.83333 -0.16667 Possibly too few bands at point 43 0.16667 -0.50000 0.16667 Possibly too few bands at point 44 0.16667 0.16667 0.16667 Possibly too few bands at point 45 0.16667 -0.16667 0.50000 Possibly too few bands at point 46 0.16667 0.50000 0.50000 Possibly too few bands at point 47 0.33333 -0.66667 0.66667 Possibly too few bands at point 48 0.33333 0.00000 0.66667 Possibly too few bands at point 49 -0.66667 0.33333 -0.66667 Possibly too few bands at point 50 -0.66667 1.00000 -0.66667 Possibly too few bands at point 51 -0.66667 0.66667 -0.33333 Possibly too few bands at point 52 -0.66667 1.33333 -0.33333 Possibly too few bands at point 53 0.16667 -0.50000 0.50000 Possibly too few bands at point 54 0.16667 0.16667 0.50000 Possibly too few bands at point 55 -0.50000 0.16667 -0.50000 Possibly too few bands at point 56 -0.50000 0.83333 -0.50000 Possibly too few bands at point 57 -0.50000 0.50000 -0.16667 Possibly too few bands at point 58 -0.50000 1.16667 -0.16667 Possibly too few bands at point 59 0.00000 -0.33333 0.33333 Possibly too few bands at point 60 0.00000 0.33333 0.33333 Possibly too few bands at point 61 -0.33333 0.33333 0.00000 Possibly too few bands at point 62 -0.33333 1.00000 0.00000 Possibly too few bands at point 63 -0.66667 0.00000 0.00000 Possibly too few bands at point 64 -0.66667 0.66667 0.00000 Possibly too few bands at point 65 0.00000 -0.66667 0.00000 Possibly too few bands at point 67 0.16667 -0.83333 0.83333 Possibly too few bands at point 68 0.16667 -0.16667 0.83333 Possibly too few bands at point 69 -0.83333 0.16667 -0.83333 Possibly too few bands at point 70 -0.83333 0.83333 -0.83333 Possibly too few bands at point 71 -0.83333 0.83333 -0.16667 Possibly too few bands at point 72 -0.83333 1.50000 -0.16667 Possibly too few bands at point 73 0.00000 -0.66667 0.66667 Possibly too few bands at point 74 0.00000 -0.00000 0.66667 Possibly too few bands at point 75 -0.66667 0.66667 0.00000 Possibly too few bands at point 76 -0.66667 1.33333 0.00000 Possibly too few bands at point 77 1.00000 0.00000 0.00000 Possibly too few bands at point 78 1.00000 0.66667 0.00000 Possibly too few bands at point 79 0.33333 -1.00000 0.66667 Possibly too few bands at point 80 0.33333 -0.33333 0.66667 Possibly too few bands at point 81 -1.00000 0.33333 -0.66667 Possibly too few bands at point 82 -1.00000 1.00000 -0.66667 Possibly too few bands at point 83 1.00000 0.66667 -0.33333 Possibly too few bands at point 84 1.00000 1.33333 -0.33333 Possibly too few bands at point 85 -1.00000 -0.66667 -0.33333 Possibly too few bands at point 86 -1.00000 0.00000 -0.33333 Possibly too few bands at point 87 0.16667 -0.83333 0.50000 Possibly too few bands at point 88 0.16667 -0.16667 0.50000 Possibly too few bands at point 89 0.83333 0.50000 -0.16667 Possibly too few bands at point 90 0.83333 1.16667 -0.16667 Possibly too few bands at point 91 1.00000 0.00000 -0.33333 Possibly too few bands at point 92 1.00000 0.66667 -0.33333 Possibly too few bands at point 93 0.00000 -0.33333 -1.00000 Possibly too few bands at point 94 0.00000 0.33333 -1.00000 Possibly too few bands at point 95 0.00000 0.33333 -1.00000 Possibly too few bands at point 96 0.00000 1.00000 -1.00000 bravais-lattice index = 2 lattice parameter (alat) = 6.6425 a.u. unit-cell volume = 73.2698 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 60.0000 Ry charge density cut-off = 240.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 6.64245 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.6666667 0.0000000 ) 8 Sym.Ops. (no q -> -q+G ) G cutoff = 268.2305 ( 4645 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 96 Methfessel-Paxton smearing, width (Ry)= 0.0200 PseudoPot. # 1 for C read from file: ../../pp/C_3.98148.UPF MD5 check sum: 8b65adcd36341f53911399f4b6efa59f Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 461 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, C_4v (4mm) point group: Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 G_1 D_1 To be done Representation 2 1 modes -B_2 G_4 D_2' To be done Representation 3 2 modes -E G_5 D_5 To be done Representation 4 2 modes -E G_5 D_5 To be done Alpha used in Ewald sum = 2.5000 PHONON : 1m20.38s CPU 0m40.47s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 41.1 secs av.it.: 6.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.173E-03 iter # 2 total cpu time : 41.7 secs av.it.: 7.1 thresh= 3.425E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.353E-03 iter # 3 total cpu time : 42.3 secs av.it.: 6.3 thresh= 4.851E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.968E-07 iter # 4 total cpu time : 43.0 secs av.it.: 6.8 thresh= 7.725E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.861E-10 iter # 5 total cpu time : 43.7 secs av.it.: 7.6 thresh= 1.364E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.298E-11 iter # 6 total cpu time : 44.3 secs av.it.: 7.1 thresh= 5.743E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.120E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 44.9 secs av.it.: 5.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.047E-05 iter # 2 total cpu time : 45.6 secs av.it.: 7.7 thresh= 5.520E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.862E-06 iter # 3 total cpu time : 46.4 secs av.it.: 7.5 thresh= 2.804E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.510E-07 iter # 4 total cpu time : 47.0 secs av.it.: 7.4 thresh= 3.887E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.907E-10 iter # 5 total cpu time : 47.7 secs av.it.: 7.4 thresh= 1.977E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.891E-12 iter # 6 total cpu time : 48.3 secs av.it.: 6.9 thresh= 1.700E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.343E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 49.4 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.499E-06 iter # 2 total cpu time : 50.8 secs av.it.: 8.6 thresh= 1.871E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.364E-08 iter # 3 total cpu time : 52.3 secs av.it.: 8.4 thresh= 2.316E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.468E-10 iter # 4 total cpu time : 53.7 secs av.it.: 8.5 thresh= 1.212E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.369E-12 iter # 5 total cpu time : 55.1 secs av.it.: 8.0 thresh= 1.836E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.197E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 56.2 secs av.it.: 5.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.397E-06 iter # 2 total cpu time : 57.7 secs av.it.: 8.5 thresh= 1.548E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.608E-08 iter # 3 total cpu time : 59.2 secs av.it.: 8.4 thresh= 1.900E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.150E-10 iter # 4 total cpu time : 60.6 secs av.it.: 8.4 thresh= 1.072E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.717E-12 iter # 5 total cpu time : 62.0 secs av.it.: 8.0 thresh= 1.648E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.162E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.000000000 0.666666667 0.000000000 2 -0.666666667 0.000000000 0.000000000 3 0.000000000 -0.666666667 0.000000000 4 0.000000000 0.000000000 0.666666667 5 0.000000000 0.000000000 -0.666666667 6 0.666666667 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.666666667 0.000000000 ) ************************************************************************** freq ( 1) = 20.208979 [THz] = 674.098989 [cm-1] freq ( 2) = 20.208979 [THz] = 674.098989 [cm-1] freq ( 3) = 28.588071 [THz] = 953.595397 [cm-1] freq ( 4) = 34.750034 [THz] = 1159.136381 [cm-1] freq ( 5) = 34.750034 [THz] = 1159.136381 [cm-1] freq ( 6) = 39.481423 [THz] = 1316.958502 [cm-1] ************************************************************************** Mode symmetry, C_4v (4mm) point group: freq ( 1 - 2) = 674.1 [cm-1] --> E G_5 D_5 freq ( 3 - 3) = 953.6 [cm-1] --> A_1 G_1 D_1 freq ( 4 - 5) = 1159.1 [cm-1] --> E G_5 D_5 freq ( 6 - 6) = 1317.0 [cm-1] --> B_2 G_4 D_2' Calculation of q = 0.6666667 -0.0000000 0.6666667 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 367 367 151 4645 4645 1211 bravais-lattice index = 2 lattice parameter (alat) = 6.6425 a.u. unit-cell volume = 73.2698 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 7.96 number of Kohn-Sham states= 4 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 6.642450 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for C read from file: ../../pp/C_3.98148.UPF MD5 check sum: 8b65adcd36341f53911399f4b6efa59f Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 461 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential C 3.98 12.01078 C ( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 150 Methfessel-Paxton smearing, width (Ry)= 0.0200 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 589, 4) NL pseudopotentials 0.07 Mb ( 589, 8) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.04 Mb ( 4645) G-vector shells 0.00 Mb ( 92) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 589, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : ./_ph0/diam.q_4/diam.save/charge-density.dat Starting wfc are 18 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 8.5 total cpu time spent up to now is 7.9 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 12.9067 ev Writing output data file diam.save Possibly too few bands at point 2 0.66667 -0.00000 0.66667 Possibly too few bands at point 3 -0.16667 0.16667 -0.16667 Possibly too few bands at point 4 0.50000 0.16667 0.50000 Possibly too few bands at point 5 -0.33333 0.33333 -0.33333 Possibly too few bands at point 6 0.33333 0.33333 0.33333 Possibly too few bands at point 7 0.50000 -0.50000 0.50000 Possibly too few bands at point 8 1.16667 -0.50000 1.16667 Possibly too few bands at point 9 0.00000 0.33333 0.00000 Possibly too few bands at point 10 0.66667 0.33333 0.66667 Possibly too few bands at point 11 -0.16667 0.50000 -0.16667 Possibly too few bands at point 12 0.50000 0.50000 0.50000 Possibly too few bands at point 13 0.66667 -0.33333 0.66667 Possibly too few bands at point 14 1.33333 -0.33333 1.33333 Possibly too few bands at point 15 0.50000 -0.16667 0.50000 Possibly too few bands at point 16 1.16667 -0.16667 1.16667 Possibly too few bands at point 17 0.33333 0.00000 0.33333 Possibly too few bands at point 18 1.00000 -0.00000 1.00000 Possibly too few bands at point 19 0.00000 0.66667 0.00000 Possibly too few bands at point 20 0.66667 0.66667 0.66667 Possibly too few bands at point 21 0.83333 -0.16667 0.83333 Possibly too few bands at point 22 1.50000 -0.16667 1.50000 Possibly too few bands at point 23 0.66667 -0.00000 0.66667 Possibly too few bands at point 24 1.33333 -0.00000 1.33333 Possibly too few bands at point 25 0.00000 -1.00000 0.00000 Possibly too few bands at point 26 0.66667 -1.00000 0.66667 Possibly too few bands at point 27 0.66667 -0.33333 1.00000 Possibly too few bands at point 28 1.33333 -0.33333 1.66667 Possibly too few bands at point 29 0.50000 -0.16667 0.83333 Possibly too few bands at point 30 1.16667 -0.16667 1.50000 Possibly too few bands at point 31 -0.33333 -1.00000 0.00000 Possibly too few bands at point 32 0.33333 -1.00000 0.66667 Possibly too few bands at point 33 -0.16667 0.16667 0.16667 Possibly too few bands at point 34 0.50000 0.16667 0.83333 Possibly too few bands at point 35 0.16667 0.16667 0.16667 Possibly too few bands at point 36 0.83333 0.16667 0.83333 Possibly too few bands at point 37 -0.33333 0.33333 0.33333 Possibly too few bands at point 38 0.33333 0.33333 1.00000 Possibly too few bands at point 39 0.33333 0.33333 0.33333 Possibly too few bands at point 40 1.00000 0.33333 1.00000 Possibly too few bands at point 41 0.50000 -0.50000 -0.50000 Possibly too few bands at point 42 1.16667 -0.50000 0.16667 Possibly too few bands at point 43 -0.33333 0.00000 0.00000 Possibly too few bands at point 44 0.33333 -0.00000 0.66667 Possibly too few bands at point 45 0.00000 0.00000 0.33333 Possibly too few bands at point 46 0.66667 -0.00000 1.00000 Possibly too few bands at point 47 -0.16667 0.50000 0.16667 Possibly too few bands at point 48 0.50000 0.50000 0.83333 Possibly too few bands at point 49 0.16667 0.50000 0.16667 Possibly too few bands at point 50 0.83333 0.50000 0.83333 Possibly too few bands at point 51 -0.50000 0.16667 -0.16667 Possibly too few bands at point 52 0.16667 0.16667 0.50000 Possibly too few bands at point 53 0.16667 -0.16667 0.50000 Possibly too few bands at point 54 0.83333 -0.16667 1.16667 Possibly too few bands at point 55 0.16667 0.16667 -0.50000 Possibly too few bands at point 56 0.83333 0.16667 0.16667 Possibly too few bands at point 57 -0.16667 0.16667 0.50000 Possibly too few bands at point 58 0.50000 0.16667 1.16667 Possibly too few bands at point 59 0.66667 -0.33333 -0.66667 Possibly too few bands at point 60 1.33333 -0.33333 0.00000 Possibly too few bands at point 61 -0.66667 -0.33333 -0.66667 Possibly too few bands at point 62 0.00000 -0.33333 0.00000 Possibly too few bands at point 63 0.33333 -0.66667 0.66667 Possibly too few bands at point 64 1.00000 -0.66667 1.33333 Possibly too few bands at point 65 -0.66667 0.66667 -0.33333 Possibly too few bands at point 66 0.00000 0.66667 0.33333 Possibly too few bands at point 67 -0.66667 -0.66667 0.33333 Possibly too few bands at point 68 0.00000 -0.66667 1.00000 Possibly too few bands at point 69 0.66667 -0.66667 -0.33333 Possibly too few bands at point 70 1.33333 -0.66667 0.33333 Possibly too few bands at point 71 0.50000 -0.16667 -0.50000 Possibly too few bands at point 72 1.16667 -0.16667 0.16667 Possibly too few bands at point 73 -0.50000 -0.16667 -0.50000 Possibly too few bands at point 74 0.16667 -0.16667 0.16667 Possibly too few bands at point 75 0.16667 -0.50000 0.50000 Possibly too few bands at point 76 0.83333 -0.50000 1.16667 Possibly too few bands at point 77 -0.50000 0.50000 -0.16667 Possibly too few bands at point 78 0.16667 0.50000 0.50000 Possibly too few bands at point 79 -0.50000 -0.50000 0.16667 Possibly too few bands at point 80 0.16667 -0.50000 0.83333 Possibly too few bands at point 81 0.50000 -0.50000 -0.16667 Possibly too few bands at point 82 1.16667 -0.50000 0.50000 Possibly too few bands at point 83 0.33333 0.00000 -0.33333 Possibly too few bands at point 84 1.00000 -0.00000 0.33333 Possibly too few bands at point 85 -0.33333 0.00000 -0.33333 Possibly too few bands at point 86 0.33333 -0.00000 0.33333 Possibly too few bands at point 87 0.00000 -0.33333 0.33333 Possibly too few bands at point 88 0.66667 -0.33333 1.00000 Possibly too few bands at point 89 -0.33333 0.33333 0.00000 Possibly too few bands at point 90 0.33333 0.33333 0.66667 Possibly too few bands at point 91 -0.66667 0.00000 0.00000 Possibly too few bands at point 92 0.00000 -0.00000 0.66667 Possibly too few bands at point 93 0.00000 0.00000 0.66667 Possibly too few bands at point 94 0.66667 -0.00000 1.33333 Possibly too few bands at point 95 0.83333 -0.16667 -0.83333 Possibly too few bands at point 96 1.50000 -0.16667 -0.16667 Possibly too few bands at point 97 -0.83333 -0.16667 -0.83333 Possibly too few bands at point 98 -0.16667 -0.16667 -0.16667 Possibly too few bands at point 99 0.16667 -0.83333 0.83333 Possibly too few bands at point 100 0.83333 -0.83333 1.50000 Possibly too few bands at point 101 -0.83333 0.83333 -0.16667 Possibly too few bands at point 102 -0.16667 0.83333 0.50000 Possibly too few bands at point 103 -0.83333 -0.83333 0.16667 Possibly too few bands at point 104 -0.16667 -0.83333 0.83333 Possibly too few bands at point 105 0.83333 -0.83333 -0.16667 Possibly too few bands at point 106 1.50000 -0.83333 0.50000 Possibly too few bands at point 107 0.66667 0.00000 -0.66667 Possibly too few bands at point 108 1.33333 -0.00000 0.00000 Possibly too few bands at point 109 -0.66667 0.00000 -0.66667 Possibly too few bands at point 111 0.00000 -0.66667 0.66667 Possibly too few bands at point 112 0.66667 -0.66667 1.33333 Possibly too few bands at point 113 -0.66667 0.66667 0.00000 Possibly too few bands at point 114 0.00000 0.66667 0.66667 Possibly too few bands at point 115 1.00000 0.00000 0.00000 Possibly too few bands at point 116 1.66667 -0.00000 0.66667 Possibly too few bands at point 117 1.00000 -0.33333 -0.66667 Possibly too few bands at point 118 1.66667 -0.33333 0.00000 Possibly too few bands at point 119 0.33333 -1.00000 0.66667 Possibly too few bands at point 120 1.00000 -1.00000 1.33333 Possibly too few bands at point 121 -0.66667 1.00000 -0.33333 Possibly too few bands at point 122 0.00000 1.00000 0.33333 Possibly too few bands at point 123 -0.66667 -1.00000 0.33333 Possibly too few bands at point 124 0.00000 -1.00000 1.00000 Possibly too few bands at point 125 0.66667 -1.00000 -0.33333 Possibly too few bands at point 126 1.33333 -1.00000 0.33333 Possibly too few bands at point 127 1.00000 0.66667 -0.33333 Possibly too few bands at point 128 1.66667 0.66667 0.33333 Possibly too few bands at point 129 -1.00000 0.66667 0.33333 Possibly too few bands at point 130 -0.33333 0.66667 1.00000 Possibly too few bands at point 131 0.83333 -0.16667 -0.50000 Possibly too few bands at point 132 1.50000 -0.16667 0.16667 Possibly too few bands at point 133 -0.50000 -0.16667 -0.83333 Possibly too few bands at point 134 0.16667 -0.16667 -0.16667 Possibly too few bands at point 135 0.50000 -0.16667 -0.83333 Possibly too few bands at point 136 1.16667 -0.16667 -0.16667 Possibly too few bands at point 137 0.83333 0.50000 -0.16667 Possibly too few bands at point 138 1.50000 0.50000 0.50000 Possibly too few bands at point 139 -0.83333 -0.50000 -0.16667 Possibly too few bands at point 140 -0.16667 -0.50000 0.50000 Possibly too few bands at point 141 -0.83333 0.50000 0.16667 Possibly too few bands at point 142 -0.16667 0.50000 0.83333 Possibly too few bands at point 143 0.00000 -1.00000 0.33333 Possibly too few bands at point 144 0.66667 -1.00000 1.00000 Possibly too few bands at point 145 1.00000 0.00000 -0.33333 Possibly too few bands at point 146 1.66667 -0.00000 0.33333 Possibly too few bands at point 147 0.33333 0.00000 -1.00000 Possibly too few bands at point 148 1.00000 -0.00000 -0.33333 Possibly too few bands at point 149 0.00000 -0.33333 -1.00000 Possibly too few bands at point 150 0.66667 -0.33333 -0.33333 bravais-lattice index = 2 lattice parameter (alat) = 6.6425 a.u. unit-cell volume = 73.2698 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 60.0000 Ry charge density cut-off = 240.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 6.64245 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.6666667 -0.0000000 0.6666667 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 268.2305 ( 4645 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 150 Methfessel-Paxton smearing, width (Ry)= 0.0200 PseudoPot. # 1 for C read from file: ../../pp/C_3.98148.UPF MD5 check sum: 8b65adcd36341f53911399f4b6efa59f Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 461 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, C_2v (mm2) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -A_1 D_1 S_1 To be done Representation 3 1 modes -A_2 D_2 S_2 To be done Representation 4 1 modes -B_1 D_3 S_3 To be done Representation 5 1 modes -B_2 D_4 S_4 To be done Representation 6 1 modes -B_2 D_4 S_4 To be done Alpha used in Ewald sum = 2.5000 PHONON : 2m 9.98s CPU 1m 5.48s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 66.4 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.173E-04 iter # 2 total cpu time : 67.6 secs av.it.: 7.8 thresh= 1.083E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.846E-05 iter # 3 total cpu time : 68.7 secs av.it.: 7.3 thresh= 8.274E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.027E-07 iter # 4 total cpu time : 69.7 secs av.it.: 7.4 thresh= 7.090E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.032E-09 iter # 5 total cpu time : 70.8 secs av.it.: 7.2 thresh= 7.093E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.645E-11 iter # 6 total cpu time : 71.9 secs av.it.: 7.2 thresh= 4.056E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.101E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 72.8 secs av.it.: 6.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.516E-04 iter # 2 total cpu time : 74.0 secs av.it.: 7.7 thresh= 1.231E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.751E-05 iter # 3 total cpu time : 75.0 secs av.it.: 7.3 thresh= 7.584E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.257E-06 iter # 4 total cpu time : 76.1 secs av.it.: 7.4 thresh= 1.121E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.738E-10 iter # 5 total cpu time : 77.2 secs av.it.: 7.8 thresh= 2.395E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.338E-11 iter # 6 total cpu time : 78.3 secs av.it.: 7.3 thresh= 3.658E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.126E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 79.2 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.911E-05 iter # 2 total cpu time : 80.4 secs av.it.: 7.6 thresh= 4.371E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.209E-07 iter # 3 total cpu time : 81.4 secs av.it.: 7.5 thresh= 4.700E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.792E-10 iter # 4 total cpu time : 82.5 secs av.it.: 7.3 thresh= 2.189E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.350E-12 iter # 5 total cpu time : 83.6 secs av.it.: 7.0 thresh= 2.313E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.712E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 84.5 secs av.it.: 5.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.226E-07 iter # 2 total cpu time : 85.6 secs av.it.: 7.7 thresh= 8.501E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.521E-09 iter # 3 total cpu time : 86.7 secs av.it.: 7.7 thresh= 9.231E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.291E-10 iter # 4 total cpu time : 87.7 secs av.it.: 6.9 thresh= 1.136E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.829E-14 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 88.6 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.406E-05 iter # 2 total cpu time : 89.7 secs av.it.: 7.8 thresh= 4.905E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.291E-05 iter # 3 total cpu time : 90.8 secs av.it.: 7.4 thresh= 3.592E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.578E-08 iter # 4 total cpu time : 91.9 secs av.it.: 7.6 thresh= 2.140E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.436E-10 iter # 5 total cpu time : 93.0 secs av.it.: 7.7 thresh= 1.198E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.590E-12 iter # 6 total cpu time : 94.1 secs av.it.: 7.2 thresh= 2.567E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.973E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 95.0 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.701E-05 iter # 2 total cpu time : 96.2 secs av.it.: 7.7 thresh= 8.776E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.629E-05 iter # 3 total cpu time : 97.3 secs av.it.: 7.5 thresh= 6.024E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.477E-07 iter # 4 total cpu time : 98.3 secs av.it.: 7.5 thresh= 4.977E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.370E-10 iter # 5 total cpu time : 99.4 secs av.it.: 7.6 thresh= 1.539E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.045E-12 iter # 6 total cpu time : 100.5 secs av.it.: 7.0 thresh= 1.745E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.042E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.666666667 0.000000000 0.666666667 2 0.666666667 0.000000000 -0.666666667 3 -0.666666667 0.000000000 -0.666666667 4 -0.666666667 0.000000000 0.666666667 5 0.000000000 -0.666666667 0.666666667 6 -0.666666667 0.666666667 0.000000000 7 -0.666666667 -0.666666667 0.000000000 8 0.666666667 0.666666667 0.000000000 9 0.666666667 -0.666666667 0.000000000 10 0.000000000 0.666666667 0.666666667 11 0.000000000 0.666666667 -0.666666667 12 0.000000000 -0.666666667 -0.666666667 Diagonalizing the dynamical matrix q = ( 0.666666667 -0.000000000 0.666666667 ) ************************************************************************** freq ( 1) = 21.940070 [THz] = 731.841956 [cm-1] freq ( 2) = 29.633500 [THz] = 988.467160 [cm-1] freq ( 3) = 29.742972 [THz] = 992.118742 [cm-1] freq ( 4) = 32.609362 [THz] = 1087.731233 [cm-1] freq ( 5) = 33.680945 [THz] = 1123.475398 [cm-1] freq ( 6) = 37.446068 [THz] = 1249.066364 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: freq ( 1 - 1) = 731.8 [cm-1] --> B_1 D_3 S_3 freq ( 2 - 2) = 988.5 [cm-1] --> A_1 D_1 S_1 freq ( 3 - 3) = 992.1 [cm-1] --> B_2 D_4 S_4 freq ( 4 - 4) = 1087.7 [cm-1] --> B_2 D_4 S_4 freq ( 5 - 5) = 1123.5 [cm-1] --> A_2 D_2 S_2 freq ( 6 - 6) = 1249.1 [cm-1] --> A_1 D_1 S_1 init_run : 0.35s CPU 0.18s WALL ( 3 calls) electrons : 15.03s CPU 7.56s WALL ( 3 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 3 calls) potinit : 0.02s CPU 0.01s WALL ( 3 calls) Called by electrons: c_bands : 15.03s CPU 7.56s WALL ( 3 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 4 calls) Called by c_bands: init_us_2 : 1.33s CPU 0.65s WALL ( 6793 calls) cegterg : 9.96s CPU 5.00s WALL ( 358 calls) Called by sum_band: Called by *egterg: h_psi : 13.07s CPU 6.56s WALL ( 3750 calls) g_psi : 0.08s CPU 0.05s WALL ( 3034 calls) cdiaghg : 0.27s CPU 0.13s WALL ( 3392 calls) Called by h_psi: add_vuspsi : 2.63s CPU 1.28s WALL ( 60820 calls) General routines calbec : 5.70s CPU 2.77s WALL ( 124552 calls) fft : 0.20s CPU 0.10s WALL ( 439 calls) ffts : 0.60s CPU 0.30s WALL ( 1388 calls) fftw : 163.59s CPU 80.13s WALL ( 532302 calls) davcio : 0.41s CPU 0.29s WALL ( 31072 calls) Parallel routines fft_scatter : 4.46s CPU 4.15s WALL ( 534129 calls) PHONON : 3m19.54s CPU 1m40.50s WALL INITIALIZATION: phq_setup : 0.03s CPU 0.02s WALL ( 4 calls) phq_init : 0.64s CPU 0.32s WALL ( 4 calls) phq_init : 0.64s CPU 0.32s WALL ( 4 calls) init_vloc : 0.01s CPU 0.00s WALL ( 4 calls) init_us_1 : 0.14s CPU 0.07s WALL ( 4 calls) DYNAMICAL MATRIX: dynmat0 : 0.27s CPU 0.14s WALL ( 4 calls) phqscf : 182.50s CPU 91.87s WALL ( 4 calls) dynmatrix : 0.01s CPU 0.00s WALL ( 4 calls) phqscf : 182.50s CPU 91.87s WALL ( 4 calls) solve_linter : 181.94s CPU 91.58s WALL ( 16 calls) drhodv : 0.53s CPU 0.26s WALL ( 16 calls) dynmat0 : 0.27s CPU 0.14s WALL ( 4 calls) dynmat_us : 0.24s CPU 0.12s WALL ( 4 calls) d2ionq : 0.03s CPU 0.01s WALL ( 4 calls) dynmat_us : 0.24s CPU 0.12s WALL ( 4 calls) phqscf : 182.50s CPU 91.87s WALL ( 4 calls) solve_linter : 181.94s CPU 91.58s WALL ( 16 calls) solve_linter : 181.94s CPU 91.58s WALL ( 16 calls) dvqpsi_us : 4.00s CPU 2.02s WALL ( 1170 calls) ortho : 0.43s CPU 0.22s WALL ( 6411 calls) cgsolve : 143.11s CPU 71.98s WALL ( 6411 calls) incdrhoscf : 17.27s CPU 8.68s WALL ( 6411 calls) vpsifft : 13.76s CPU 6.93s WALL ( 5241 calls) dv_of_drho : 0.19s CPU 0.10s WALL ( 125 calls) mix_pot : 0.17s CPU 0.09s WALL ( 89 calls) ef_shift : 0.03s CPU 0.01s WALL ( 10 calls) localdos : 0.07s CPU 0.04s WALL ( 2 calls) psymdvscf : 1.13s CPU 0.56s WALL ( 89 calls) dvqpsi_us : 4.00s CPU 2.02s WALL ( 1170 calls) dvqpsi_us_on : 0.23s CPU 0.11s WALL ( 1170 calls) cgsolve : 143.11s CPU 71.98s WALL ( 6411 calls) ch_psi : 140.11s CPU 70.67s WALL ( 57070 calls) ch_psi : 140.11s CPU 70.67s WALL ( 57070 calls) h_psiq : 133.90s CPU 67.40s WALL ( 57070 calls) last : 6.06s CPU 3.06s WALL ( 57070 calls) h_psiq : 133.90s CPU 67.40s WALL ( 57070 calls) firstfft : 61.88s CPU 30.54s WALL ( 196291 calls) secondfft : 62.12s CPU 30.72s WALL ( 196291 calls) add_vuspsi : 2.63s CPU 1.28s WALL ( 60820 calls) incdrhoscf : 17.27s CPU 8.68s WALL ( 6411 calls) General routines calbec : 5.70s CPU 2.77s WALL ( 124552 calls) fft : 0.20s CPU 0.10s WALL ( 439 calls) ffts : 0.60s CPU 0.30s WALL ( 1388 calls) fftw : 163.59s CPU 80.13s WALL ( 532302 calls) davcio : 0.41s CPU 0.29s WALL ( 31072 calls) write_rec : 0.14s CPU 0.08s WALL ( 105 calls) PHONON : 3m19.54s CPU 1m40.50s WALL This run was terminated on: 11:38:14 1Mar2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=