Program PHONON v.5.3.0 (svn rev. 12139) starts on 1Mar2016 at 14:10:45 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: ./pb.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 = PZ ( 1 1 0 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 703 703 211 12387 12387 2109 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 bravais-lattice index = 2 lattice parameter (alat) = 9.2700 a.u. unit-cell volume = 199.1495 (a.u.)^3 number of atoms/cell = 1 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 = PZ ( 1 1 0 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.27000 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 Pb 207.2000 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 522.4094 ( 12387 G-vectors) FFT grid: ( 36, 36, 36) number of k points= 16 Methfessel-Paxton smearing, width (Ry)= 0.0250 PseudoPot. # 1 for Pb read from file: ../../pp/pb_s.UPF MD5 check sum: 7774f596943a2055f0d8d19eea6f2ae8 Pseudo is Norm-conserving, Zval = 14.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1281 points, 4 beta functions with: l(1) = 2 l(2) = 2 l(3) = 1 l(4) = 1 Mode symmetry, O_h (m-3m) point group: Atomic displacements: There are 1 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 2.4000 PHONON : 1.66s CPU 0.84s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 5.2940E-23 7.8366E-38 Pert. # 2: Fermi energy shift (Ry) = -6.1763E-23 1.1755E-37 Pert. # 3: Fermi energy shift (Ry) = -1.7647E-23 -7.8366E-38 iter # 1 total cpu time : 21.7 secs av.it.: 8.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.128E-06 Pert. # 1: Fermi energy shift (Ry) = -8.2718E-25 -9.7958E-40 Pert. # 2: Fermi energy shift (Ry) = 1.6544E-24 1.4694E-39 Pert. # 3: Fermi energy shift (Ry) = -2.5160E-24 0.0000E+00 iter # 2 total cpu time : 50.1 secs av.it.: 14.1 thresh= 2.032E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.102E-06 Pert. # 1: Fermi energy shift (Ry) = 6.0660E-24 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 -2.4979E-38 Pert. # 3: Fermi energy shift (Ry) = -1.5854E-24 4.4081E-39 iter # 3 total cpu time : 77.3 secs av.it.: 13.6 thresh= 1.050E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.170E-11 Pert. # 1: Fermi energy shift (Ry) = 1.3786E-25 -1.9132E-41 Pert. # 2: Fermi energy shift (Ry) = 3.4466E-25 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 7.0655E-25 0.0000E+00 iter # 4 total cpu time : 104.3 secs av.it.: 13.2 thresh= 8.468E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.121E-12 Pert. # 1: Fermi energy shift (Ry) = -5.1699E-26 -1.9132E-42 Pert. # 2: Fermi energy shift (Ry) = 1.2063E-25 -4.3048E-42 Pert. # 3: Fermi energy shift (Ry) = 9.4781E-26 9.5662E-43 iter # 5 total cpu time : 130.4 secs av.it.: 12.5 thresh= 1.059E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.556E-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) = 0.426657 [THz] = 14.231754 [cm-1] freq ( 2) = 0.426657 [THz] = 14.231754 [cm-1] freq ( 3) = 0.426657 [THz] = 14.231754 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1 - 3) = 14.2 [cm-1] --> T_1u G_15 G_4- I Calculation of q = -0.3333333 0.3333333 -0.3333333 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 703 703 241 12387 12387 2421 bravais-lattice index = 2 lattice parameter (alat) = 9.2700 a.u. unit-cell volume = 199.1495 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry Exchange-correlation = PZ ( 1 1 0 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.270000 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 Pb read from file: ../../pp/pb_s.UPF MD5 check sum: 7774f596943a2055f0d8d19eea6f2ae8 Pseudo is Norm-conserving, Zval = 14.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1281 points, 4 beta functions with: l(1) = 2 l(2) = 2 l(3) = 1 l(4) = 1 atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Pb tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 112 Methfessel-Paxton smearing, width (Ry)= 0.0250 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 12387 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 3176, 22) NL pseudopotentials 0.39 Mb ( 1588, 16) Each V/rho on FFT grid 0.71 Mb ( 46656) Each G-vector array 0.09 Mb ( 12387) G-vector shells 0.00 Mb ( 175) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.26 Mb ( 3176, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.01 Mb ( 16, 2, 22) The potential is recalculated from file : ./_ph0/pb.q_2/pb.save/charge-density.dat Starting wfc are 18 atomic + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap ethr = 7.14E-11, avg # of iterations = 16.9 total cpu time spent up to now is 84.8 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 11.3968 ev Writing output data file pb.save bravais-lattice index = 2 lattice parameter (alat) = 9.2700 a.u. unit-cell volume = 199.1495 (a.u.)^3 number of atoms/cell = 1 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 = PZ ( 1 1 0 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.27000 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 Pb 207.2000 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( -0.3333333 0.3333333 -0.3333333 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 522.4094 ( 12387 G-vectors) FFT grid: ( 36, 36, 36) number of k points= 112 Methfessel-Paxton smearing, width (Ry)= 0.0250 PseudoPot. # 1 for Pb read from file: ../../pp/pb_s.UPF MD5 check sum: 7774f596943a2055f0d8d19eea6f2ae8 Pseudo is Norm-conserving, Zval = 14.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1281 points, 4 beta functions with: l(1) = 2 l(2) = 2 l(3) = 1 l(4) = 1 Mode symmetry, C_3v (3m) point group: Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 2 modes -E L_3 To be done Alpha used in Ewald sum = 2.4000 PHONON : 7m13.09s CPU 3m37.04s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 244.7 secs av.it.: 10.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.355E-03 iter # 2 total cpu time : 275.6 secs av.it.: 11.8 thresh= 7.972E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.569E-01 iter # 3 total cpu time : 303.7 secs av.it.: 10.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.665E-05 iter # 4 total cpu time : 334.6 secs av.it.: 12.0 thresh= 7.527E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.032E-06 iter # 5 total cpu time : 363.9 secs av.it.: 11.6 thresh= 1.016E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.947E-10 iter # 6 total cpu time : 396.3 secs av.it.: 12.9 thresh= 1.395E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.994E-11 iter # 7 total cpu time : 424.1 secs av.it.: 10.7 thresh= 9.997E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.897E-12 iter # 8 total cpu time : 452.3 secs av.it.: 10.8 thresh= 1.974E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.939E-12 iter # 9 total cpu time : 478.5 secs av.it.: 9.7 thresh= 3.153E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.662E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 530.8 secs av.it.: 9.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.064E-05 iter # 2 total cpu time : 600.2 secs av.it.: 13.9 thresh= 3.261E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.191E-06 iter # 3 total cpu time : 667.2 secs av.it.: 13.3 thresh= 1.786E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.627E-10 iter # 4 total cpu time : 732.2 secs av.it.: 13.2 thresh= 1.276E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.439E-12 iter # 5 total cpu time : 796.7 secs av.it.: 12.7 thresh= 2.107E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.135E-13 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) = 0.720472 [THz] = 24.032349 [cm-1] freq ( 2) = 0.720472 [THz] = 24.032349 [cm-1] freq ( 3) = 0.910823 [THz] = 30.381780 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: freq ( 1 - 2) = 24.0 [cm-1] --> E L_3 freq ( 3 - 3) = 30.4 [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 703 703 241 12387 12387 2421 bravais-lattice index = 2 lattice parameter (alat) = 9.2700 a.u. unit-cell volume = 199.1495 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry Exchange-correlation = PZ ( 1 1 0 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.270000 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 Pb read from file: ../../pp/pb_s.UPF MD5 check sum: 7774f596943a2055f0d8d19eea6f2ae8 Pseudo is Norm-conserving, Zval = 14.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1281 points, 4 beta functions with: l(1) = 2 l(2) = 2 l(3) = 1 l(4) = 1 atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Pb tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 96 Methfessel-Paxton smearing, width (Ry)= 0.0250 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0000000 k( 3) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0185185 k( 4) = ( -0.1666667 0.8333333 -0.1666667), wk = 0.0000000 k( 5) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0185185 k( 6) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0000000 k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0185185 k( 8) = ( 0.5000000 0.1666667 0.5000000), wk = 0.0000000 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0046296 k( 10) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0185185 k( 12) = ( -0.1666667 1.1666667 -0.1666667), wk = 0.0000000 k( 13) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.0185185 k( 14) = ( 0.6666667 0.3333333 0.6666667), wk = 0.0000000 k( 15) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.0185185 k( 16) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 17) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0185185 k( 18) = ( 0.3333333 0.6666667 0.3333333), wk = 0.0000000 k( 19) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0046296 k( 20) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0000000 k( 21) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.0185185 k( 22) = ( 0.8333333 0.5000000 0.8333333), wk = 0.0000000 k( 23) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.0185185 k( 24) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0000000 k( 25) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0046296 k( 26) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0000000 k( 27) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.0185185 k( 28) = ( 0.6666667 0.3333333 1.0000000), wk = 0.0000000 k( 29) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.0370370 k( 30) = ( 0.5000000 0.5000000 0.8333333), wk = 0.0000000 k( 31) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.0185185 k( 32) = ( -0.3333333 -0.3333333 0.0000000), wk = 0.0000000 k( 33) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0185185 k( 34) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0000000 k( 35) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 36) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0000000 k( 37) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0185185 k( 38) = ( -0.3333333 0.6666667 0.0000000), wk = 0.0000000 k( 39) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0046296 k( 40) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0000000 k( 41) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0370370 k( 42) = ( -0.5000000 0.8333333 -0.1666667), wk = 0.0000000 k( 43) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0185185 k( 44) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0000000 k( 45) = ( 0.1666667 -0.1666667 0.5000000), wk = 0.0370370 k( 46) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0000000 k( 47) = ( 0.3333333 -0.6666667 0.6666667), wk = 0.0370370 k( 48) = ( 0.3333333 0.0000000 0.6666667), wk = 0.0000000 k( 49) = ( -0.6666667 0.3333333 -0.6666667), wk = 0.0185185 k( 50) = ( -0.6666667 1.0000000 -0.6666667), wk = 0.0000000 k( 51) = ( -0.6666667 0.6666667 -0.3333333), wk = 0.0370370 k( 52) = ( -0.6666667 1.3333333 -0.3333333), wk = 0.0000000 k( 53) = ( 0.1666667 -0.5000000 0.5000000), wk = 0.0370370 k( 54) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0000000 k( 55) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0185185 k( 56) = ( -0.5000000 0.8333333 -0.5000000), wk = 0.0000000 k( 57) = ( -0.5000000 0.5000000 -0.1666667), wk = 0.0370370 k( 58) = ( -0.5000000 1.1666667 -0.1666667), wk = 0.0000000 k( 59) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0185185 k( 60) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0000000 k( 61) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 62) = ( -0.3333333 1.0000000 0.0000000), wk = 0.0000000 k( 63) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0185185 k( 64) = ( -0.6666667 0.6666667 0.0000000), wk = 0.0000000 k( 65) = ( 0.0000000 -0.6666667 0.0000000), wk = 0.0046296 k( 66) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 67) = ( 0.1666667 -0.8333333 0.8333333), wk = 0.0370370 k( 68) = ( 0.1666667 -0.1666667 0.8333333), wk = 0.0000000 k( 69) = ( -0.8333333 0.1666667 -0.8333333), wk = 0.0185185 k( 70) = ( -0.8333333 0.8333333 -0.8333333), wk = 0.0000000 k( 71) = ( -0.8333333 0.8333333 -0.1666667), wk = 0.0370370 k( 72) = ( -0.8333333 1.5000000 -0.1666667), wk = 0.0000000 k( 73) = ( 0.0000000 -0.6666667 0.6666667), wk = 0.0185185 k( 74) = ( 0.0000000 -0.0000000 0.6666667), wk = 0.0000000 k( 75) = ( -0.6666667 0.6666667 0.0000000), wk = 0.0185185 k( 76) = ( -0.6666667 1.3333333 0.0000000), wk = 0.0000000 k( 77) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 78) = ( 1.0000000 0.6666667 0.0000000), wk = 0.0000000 k( 79) = ( 0.3333333 -1.0000000 0.6666667), wk = 0.0370370 k( 80) = ( 0.3333333 -0.3333333 0.6666667), wk = 0.0000000 k( 81) = ( -1.0000000 0.3333333 -0.6666667), wk = 0.0185185 k( 82) = ( -1.0000000 1.0000000 -0.6666667), wk = 0.0000000 k( 83) = ( 1.0000000 0.6666667 -0.3333333), wk = 0.0185185 k( 84) = ( 1.0000000 1.3333333 -0.3333333), wk = 0.0000000 k( 85) = ( -1.0000000 -0.6666667 -0.3333333), wk = 0.0185185 k( 86) = ( -1.0000000 0.0000000 -0.3333333), wk = 0.0000000 k( 87) = ( 0.1666667 -0.8333333 0.5000000), wk = 0.0370370 k( 88) = ( 0.1666667 -0.1666667 0.5000000), wk = 0.0000000 k( 89) = ( 0.8333333 0.5000000 -0.1666667), wk = 0.0370370 k( 90) = ( 0.8333333 1.1666667 -0.1666667), wk = 0.0000000 k( 91) = ( 1.0000000 0.0000000 -0.3333333), wk = 0.0185185 k( 92) = ( 1.0000000 0.6666667 -0.3333333), wk = 0.0000000 k( 93) = ( 0.0000000 -0.3333333 -1.0000000), wk = 0.0092593 k( 94) = ( 0.0000000 0.3333333 -1.0000000), wk = 0.0000000 k( 95) = ( 0.0000000 0.3333333 -1.0000000), wk = 0.0092593 k( 96) = ( 0.0000000 1.0000000 -1.0000000), wk = 0.0000000 Dense grid: 12387 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 3176, 22) NL pseudopotentials 0.39 Mb ( 1588, 16) Each V/rho on FFT grid 0.71 Mb ( 46656) Each G-vector array 0.09 Mb ( 12387) G-vector shells 0.00 Mb ( 175) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.26 Mb ( 3176, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.01 Mb ( 16, 2, 22) The potential is recalculated from file : ./_ph0/pb.q_3/pb.save/charge-density.dat Starting wfc are 18 atomic + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap ethr = 7.14E-11, avg # of iterations = 15.9 total cpu time spent up to now is 156.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev): -6.9110 -6.9110 -6.9110 -6.9110 -4.4078 -4.4078 -4.2990 -4.2990 -4.2990 -4.2990 -0.5090 -0.5090 16.5201 16.5201 19.9373 19.9373 19.9373 19.9373 21.9744 21.9744 23.0432 23.0432 k = 0.0000 0.6667 0.0000 ( 1580 PWs) bands (ev): -6.8898 -6.8898 -6.8427 -6.8427 -4.3743 -4.3743 -4.3061 -4.3061 -4.1202 -4.1202 2.3666 2.3666 11.0498 11.0498 13.8560 13.8560 15.0730 15.0730 18.1346 18.1346 19.0327 19.0327 k =-0.1667 0.1667-0.1667 ( 1537 PWs) bands (ev): -6.9064 -6.9064 -6.8886 -6.8886 -4.3787 -4.3787 -4.3196 -4.3196 -4.2610 -4.2610 0.0395 0.0395 14.2735 14.2735 17.5568 17.5568 19.2932 19.2932 21.2346 21.2346 24.5886 24.5886 k =-0.1667 0.8333-0.1667 ( 1567 PWs) bands (ev): -6.8782 -6.8782 -6.8313 -6.8313 -4.3651 -4.3651 -4.2950 -4.2950 -4.0967 -4.0967 3.9983 3.9983 8.9794 8.9794 11.8072 11.8072 14.2387 14.2387 18.1360 18.1360 21.1835 21.1835 k =-0.3333 0.3333-0.3333 ( 1540 PWs) bands (ev): -6.8999 -6.8999 -6.8491 -6.8491 -4.3792 -4.3792 -4.3077 -4.3077 -4.1793 -4.1793 1.6502 1.6502 9.7022 9.7022 16.4044 16.4044 18.3668 18.3668 20.9275 20.9275 22.6071 22.6071 k =-0.3333 1.0000-0.3333 ( 1568 PWs) bands (ev): -6.8710 -6.8710 -6.8277 -6.8277 -4.3471 -4.3471 -4.2633 -4.2633 -4.1685 -4.1685 4.2635 4.2635 9.0544 9.0544 10.1203 10.1203 15.1443 15.1443 18.7845 18.7845 25.8808 25.8808 k = 0.5000-0.5000 0.5000 ( 1538 PWs) bands (ev): -6.8979 -6.8979 -6.8321 -6.8321 -4.4031 -4.4031 -4.2791 -4.2791 -4.1357 -4.1357 3.2897 3.2897 6.9545 6.9545 15.9961 15.9961 17.9822 17.9822 21.2935 21.2935 21.4046 21.4046 k = 0.5000 0.1667 0.5000 ( 1569 PWs) bands (ev): -6.8863 -6.8863 -6.8365 -6.8365 -4.3638 -4.3638 -4.2798 -4.2798 -4.1821 -4.1821 2.7681 2.7681 8.8521 8.8521 13.3735 13.3735 16.9784 16.9784 20.2800 20.2800 23.5848 23.5848 k = 0.0000 0.3333 0.0000 ( 1551 PWs) bands (ev): -6.9025 -6.9025 -6.8842 -6.8842 -4.3807 -4.3807 -4.3010 -4.3010 -4.2604 -4.2604 0.2210 0.2210 14.6640 14.6640 16.9402 16.9402 17.5992 17.5992 20.3912 20.3912 21.7862 21.7862 k = 0.0000 1.0000 0.0000 ( 1588 PWs) bands (ev): -6.8856 -6.8856 -6.8287 -6.8287 -4.3752 -4.3752 -4.3048 -4.3048 -4.0376 -4.0376 4.7505 4.7505 7.8424 7.8424 12.8165 12.8165 14.1354 14.1354 17.1501 17.1501 18.5891 18.5891 k =-0.1667 0.5000-0.1667 ( 1560 PWs) bands (ev): -6.8929 -6.8929 -6.8547 -6.8547 -4.3682 -4.3682 -4.3029 -4.3029 -4.1933 -4.1933 1.4828 1.4828 11.3596 11.3596 15.0525 15.0525 16.4255 16.4255 19.8179 19.8179 22.1977 22.1977 k =-0.1667 1.1667-0.1667 ( 1567 PWs) bands (ev): -6.8782 -6.8782 -6.8313 -6.8313 -4.3651 -4.3651 -4.2950 -4.2950 -4.0967 -4.0967 3.9983 3.9983 8.9794 8.9794 11.8072 11.8072 14.2387 14.2387 18.1360 18.1360 21.1835 21.1835 k = 0.6667-0.3333 0.6667 ( 1567 PWs) bands (ev): -6.8855 -6.8855 -6.8319 -6.8319 -4.3773 -4.3773 -4.2701 -4.2701 -4.1598 -4.1598 3.3810 3.3810 7.8793 7.8793 13.8776 13.8776 15.9992 15.9992 19.4972 19.4972 24.2199 24.2199 k = 0.6667 0.3333 0.6667 ( 1567 PWs) bands (ev): -6.8855 -6.8855 -6.8319 -6.8319 -4.3773 -4.3773 -4.2701 -4.2701 -4.1598 -4.1598 3.3810 3.3810 7.8793 7.8793 13.8776 13.8776 15.9992 15.9992 19.4972 19.4972 24.2199 24.2199 k = 0.5000-0.1667 0.5000 ( 1569 PWs) bands (ev): -6.8863 -6.8863 -6.8365 -6.8365 -4.3638 -4.3638 -4.2798 -4.2798 -4.1821 -4.1821 2.7681 2.7681 8.8521 8.8521 13.3735 13.3735 16.9784 16.9784 20.2800 20.2800 23.5848 23.5848 k = 0.5000 0.5000 0.5000 ( 1538 PWs) bands (ev): -6.8979 -6.8979 -6.8321 -6.8321 -4.4031 -4.4031 -4.2791 -4.2791 -4.1357 -4.1357 3.2897 3.2897 6.9545 6.9545 15.9961 15.9961 17.9822 17.9822 21.2935 21.2935 21.4046 21.4046 k = 0.3333 0.0000 0.3333 ( 1558 PWs) bands (ev): -6.8963 -6.8963 -6.8650 -6.8650 -4.3423 -4.3423 -4.3324 -4.3324 -4.2248 -4.2248 0.9474 0.9474 12.3876 12.3876 14.5481 14.5481 18.5448 18.5448 22.1083 22.1083 22.9204 22.9204 k = 0.3333 0.6667 0.3333 ( 1567 PWs) bands (ev): -6.8855 -6.8855 -6.8319 -6.8319 -4.3773 -4.3773 -4.2701 -4.2701 -4.1598 -4.1598 3.3810 3.3810 7.8793 7.8793 13.8776 13.8776 15.9992 15.9992 19.4972 19.4972 24.2199 24.2199 k = 0.0000 0.6667 0.0000 ( 1580 PWs) bands (ev): -6.8898 -6.8898 -6.8427 -6.8427 -4.3743 -4.3743 -4.3061 -4.3061 -4.1202 -4.1202 2.3666 2.3666 11.0498 11.0498 13.8560 13.8560 15.0730 15.0730 18.1346 18.1346 19.0327 19.0327 k = 0.0000 1.3333 0.0000 ( 1580 PWs) bands (ev): -6.8898 -6.8898 -6.8427 -6.8427 -4.3743 -4.3743 -4.3061 -4.3061 -4.1202 -4.1202 2.3666 2.3666 11.0498 11.0498 13.8560 13.8560 15.0730 15.0730 18.1346 18.1346 19.0327 19.0327 k = 0.8333-0.1667 0.8333 ( 1567 PWs) bands (ev): -6.8782 -6.8782 -6.8313 -6.8313 -4.3651 -4.3651 -4.2950 -4.2950 -4.0967 -4.0967 3.9983 3.9983 8.9794 8.9794 11.8072 11.8072 14.2387 14.2387 18.1360 18.1360 21.1835 21.1835 k = 0.8333 0.5000 0.8333 ( 1560 PWs) bands (ev): -6.8929 -6.8929 -6.8547 -6.8547 -4.3682 -4.3682 -4.3029 -4.3029 -4.1933 -4.1933 1.4828 1.4828 11.3596 11.3596 15.0525 15.0525 16.4255 16.4255 19.8179 19.8179 22.1977 22.1977 k = 0.6667-0.0000 0.6667 ( 1568 PWs) bands (ev): -6.8710 -6.8710 -6.8277 -6.8277 -4.3471 -4.3471 -4.2633 -4.2633 -4.1685 -4.1685 4.2635 4.2635 9.0544 9.0544 10.1203 10.1203 15.1443 15.1443 18.7845 18.7845 25.8808 25.8808 k = 0.6667 0.6667 0.6667 ( 1540 PWs) bands (ev): -6.8999 -6.8999 -6.8491 -6.8491 -4.3792 -4.3792 -4.3077 -4.3077 -4.1793 -4.1793 1.6502 1.6502 9.7022 9.7022 16.4044 16.4044 18.3668 18.3668 20.9275 20.9275 22.6071 22.6071 k = 0.0000-1.0000 0.0000 ( 1588 PWs) bands (ev): -6.8856 -6.8856 -6.8287 -6.8287 -4.3752 -4.3752 -4.3048 -4.3048 -4.0376 -4.0376 4.7505 4.7505 7.8424 7.8424 12.8165 12.8165 14.1354 14.1354 17.1501 17.1501 18.5891 18.5891 k = 0.0000-0.3333 0.0000 ( 1551 PWs) bands (ev): -6.9025 -6.9025 -6.8842 -6.8842 -4.3807 -4.3807 -4.3010 -4.3010 -4.2604 -4.2604 0.2210 0.2210 14.6640 14.6640 16.9402 16.9402 17.5992 17.5992 20.3912 20.3912 21.7862 21.7862 k = 0.6667-0.3333 1.0000 ( 1564 PWs) bands (ev): -6.8781 -6.8781 -6.8381 -6.8381 -4.3632 -4.3632 -4.2757 -4.2757 -4.1658 -4.1658 2.9708 2.9708 10.0187 10.0187 12.1769 12.1769 14.6540 14.6540 20.9191 20.9191 22.2862 22.2862 k = 0.6667 0.3333 1.0000 ( 1564 PWs) bands (ev): -6.8781 -6.8781 -6.8381 -6.8381 -4.3632 -4.3632 -4.2757 -4.2757 -4.1658 -4.1658 2.9708 2.9708 10.0187 10.0187 12.1769 12.1769 14.6540 14.6540 20.9191 20.9191 22.2862 22.2862 k = 0.5000-0.1667 0.8333 ( 1566 PWs) bands (ev): -6.8681 -6.8681 -6.8305 -6.8305 -4.3626 -4.3626 -4.2410 -4.2410 -4.1756 -4.1756 4.2870 4.2870 8.5082 8.5082 11.3478 11.3478 13.6178 13.6178 21.1744 21.1744 23.4194 23.4194 k = 0.5000 0.5000 0.8333 ( 1569 PWs) bands (ev): -6.8863 -6.8863 -6.8365 -6.8365 -4.3638 -4.3638 -4.2798 -4.2798 -4.1821 -4.1821 2.7681 2.7681 8.8521 8.8521 13.3735 13.3735 16.9784 16.9784 20.2800 20.2800 23.5848 23.5848 k =-0.3333-1.0000 0.0000 ( 1578 PWs) bands (ev): -6.8657 -6.8657 -6.8315 -6.8315 -4.3637 -4.3637 -4.2733 -4.2733 -4.1130 -4.1130 4.8258 4.8258 8.6595 8.6595 11.2149 11.2149 12.2694 12.2694 20.5144 20.5144 21.7676 21.7676 k =-0.3333-0.3333 0.0000 ( 1558 PWs) bands (ev): -6.8963 -6.8963 -6.8650 -6.8650 -4.3423 -4.3423 -4.3324 -4.3324 -4.2248 -4.2248 0.9474 0.9474 12.3876 12.3876 14.5481 14.5481 18.5448 18.5448 22.1083 22.1083 22.9204 22.9204 k = 0.1667-0.1667 0.1667 ( 1537 PWs) bands (ev): -6.9064 -6.9064 -6.8886 -6.8886 -4.3787 -4.3787 -4.3196 -4.3196 -4.2610 -4.2610 0.0395 0.0395 14.2735 14.2735 17.5568 17.5568 19.2932 19.2932 21.2346 21.2346 24.5886 24.5886 k = 0.1667 0.5000 0.1667 ( 1560 PWs) bands (ev): -6.8929 -6.8929 -6.8547 -6.8547 -4.3682 -4.3682 -4.3029 -4.3029 -4.1933 -4.1933 1.4828 1.4828 11.3596 11.3596 15.0525 15.0525 16.4255 16.4255 19.8179 19.8179 22.1977 22.1977 k = 0.3333-0.3333 0.3333 ( 1540 PWs) bands (ev): -6.8999 -6.8999 -6.8491 -6.8491 -4.3792 -4.3792 -4.3077 -4.3077 -4.1793 -4.1793 1.6502 1.6502 9.7022 9.7022 16.4044 16.4044 18.3668 18.3668 20.9275 20.9275 22.6071 22.6071 k = 0.3333 0.3333 0.3333 ( 1540 PWs) bands (ev): -6.8999 -6.8999 -6.8491 -6.8491 -4.3792 -4.3792 -4.3077 -4.3077 -4.1793 -4.1793 1.6502 1.6502 9.7022 9.7022 16.4044 16.4044 18.3668 18.3668 20.9275 20.9275 22.6071 22.6071 k =-0.3333 0.0000 0.0000 ( 1551 PWs) bands (ev): -6.9025 -6.9025 -6.8842 -6.8842 -4.3807 -4.3807 -4.3010 -4.3010 -4.2604 -4.2604 0.2210 0.2210 14.6640 14.6640 16.9402 16.9402 17.5992 17.5992 20.3912 20.3912 21.7862 21.7862 k =-0.3333 0.6667 0.0000 ( 1564 PWs) bands (ev): -6.8781 -6.8781 -6.8381 -6.8381 -4.3632 -4.3632 -4.2757 -4.2757 -4.1658 -4.1658 2.9708 2.9708 10.0187 10.0187 12.1769 12.1769 14.6540 14.6540 20.9191 20.9191 22.2862 22.2862 k = 0.0000-0.3333 0.0000 ( 1551 PWs) bands (ev): -6.9025 -6.9025 -6.8842 -6.8842 -4.3807 -4.3807 -4.3010 -4.3010 -4.2604 -4.2604 0.2210 0.2210 14.6640 14.6640 16.9402 16.9402 17.5992 17.5992 20.3912 20.3912 21.7862 21.7862 k = 0.0000 0.3333 0.0000 ( 1551 PWs) bands (ev): -6.9025 -6.9025 -6.8842 -6.8842 -4.3807 -4.3807 -4.3010 -4.3010 -4.2604 -4.2604 0.2210 0.2210 14.6640 14.6640 16.9402 16.9402 17.5992 17.5992 20.3912 20.3912 21.7862 21.7862 k =-0.5000 0.1667-0.1667 ( 1560 PWs) bands (ev): -6.8929 -6.8929 -6.8547 -6.8547 -4.3682 -4.3682 -4.3029 -4.3029 -4.1933 -4.1933 1.4828 1.4828 11.3596 11.3596 15.0525 15.0525 16.4255 16.4255 19.8179 19.8179 22.1977 22.1977 k =-0.5000 0.8333-0.1667 ( 1566 PWs) bands (ev): -6.8681 -6.8681 -6.8305 -6.8305 -4.3626 -4.3626 -4.2410 -4.2410 -4.1756 -4.1756 4.2870 4.2870 8.5082 8.5082 11.3478 11.3478 13.6178 13.6178 21.1744 21.1744 23.4194 23.4194 k = 0.1667-0.5000 0.1667 ( 1560 PWs) bands (ev): -6.8929 -6.8929 -6.8547 -6.8547 -4.3682 -4.3682 -4.3029 -4.3029 -4.1933 -4.1933 1.4828 1.4828 11.3596 11.3596 15.0525 15.0525 16.4255 16.4255 19.8179 19.8179 22.1977 22.1977 k = 0.1667 0.1667 0.1667 ( 1537 PWs) bands (ev): -6.9064 -6.9064 -6.8886 -6.8886 -4.3787 -4.3787 -4.3196 -4.3196 -4.2610 -4.2610 0.0395 0.0395 14.2735 14.2735 17.5568 17.5568 19.2932 19.2932 21.2346 21.2346 24.5886 24.5886 k = 0.1667-0.1667 0.5000 ( 1560 PWs) bands (ev): -6.8929 -6.8929 -6.8547 -6.8547 -4.3682 -4.3682 -4.3029 -4.3029 -4.1933 -4.1933 1.4828 1.4828 11.3596 11.3596 15.0525 15.0525 16.4255 16.4255 19.8179 19.8179 22.1977 22.1977 k = 0.1667 0.5000 0.5000 ( 1569 PWs) bands (ev): -6.8863 -6.8863 -6.8365 -6.8365 -4.3638 -4.3638 -4.2798 -4.2798 -4.1821 -4.1821 2.7681 2.7681 8.8521 8.8521 13.3735 13.3735 16.9784 16.9784 20.2800 20.2800 23.5848 23.5848 k = 0.3333-0.6667 0.6667 ( 1567 PWs) bands (ev): -6.8855 -6.8855 -6.8319 -6.8319 -4.3773 -4.3773 -4.2701 -4.2701 -4.1598 -4.1598 3.3810 3.3810 7.8793 7.8793 13.8776 13.8776 15.9992 15.9992 19.4972 19.4972 24.2199 24.2199 k = 0.3333 0.0000 0.6667 ( 1564 PWs) bands (ev): -6.8781 -6.8781 -6.8381 -6.8381 -4.3632 -4.3632 -4.2757 -4.2757 -4.1658 -4.1658 2.9708 2.9708 10.0187 10.0187 12.1769 12.1769 14.6540 14.6540 20.9191 20.9191 22.2862 22.2862 k =-0.6667 0.3333-0.6667 ( 1567 PWs) bands (ev): -6.8855 -6.8855 -6.8319 -6.8319 -4.3773 -4.3773 -4.2701 -4.2701 -4.1598 -4.1598 3.3810 3.3810 7.8793 7.8793 13.8776 13.8776 15.9992 15.9992 19.4972 19.4972 24.2199 24.2199 k =-0.6667 1.0000-0.6667 ( 1558 PWs) bands (ev): -6.8963 -6.8963 -6.8650 -6.8650 -4.3423 -4.3423 -4.3324 -4.3324 -4.2248 -4.2248 0.9474 0.9474 12.3876 12.3876 14.5481 14.5481 18.5448 18.5448 22.1083 22.1083 22.9204 22.9204 k =-0.6667 0.6667-0.3333 ( 1567 PWs) bands (ev): -6.8855 -6.8855 -6.8319 -6.8319 -4.3773 -4.3773 -4.2701 -4.2701 -4.1598 -4.1598 3.3810 3.3810 7.8793 7.8793 13.8776 13.8776 15.9992 15.9992 19.4972 19.4972 24.2199 24.2199 k =-0.6667 1.3333-0.3333 ( 1567 PWs) bands (ev): -6.8855 -6.8855 -6.8319 -6.8319 -4.3773 -4.3773 -4.2701 -4.2701 -4.1598 -4.1598 3.3810 3.3810 7.8793 7.8793 13.8776 13.8776 15.9992 15.9992 19.4972 19.4972 24.2199 24.2199 k = 0.1667-0.5000 0.5000 ( 1569 PWs) bands (ev): -6.8863 -6.8863 -6.8365 -6.8365 -4.3638 -4.3638 -4.2798 -4.2798 -4.1821 -4.1821 2.7681 2.7681 8.8521 8.8521 13.3735 13.3735 16.9784 16.9784 20.2800 20.2800 23.5848 23.5848 k = 0.1667 0.1667 0.5000 ( 1560 PWs) bands (ev): -6.8929 -6.8929 -6.8547 -6.8547 -4.3682 -4.3682 -4.3029 -4.3029 -4.1933 -4.1933 1.4828 1.4828 11.3596 11.3596 15.0525 15.0525 16.4255 16.4255 19.8179 19.8179 22.1977 22.1977 k =-0.5000 0.1667-0.5000 ( 1569 PWs) bands (ev): -6.8863 -6.8863 -6.8365 -6.8365 -4.3638 -4.3638 -4.2798 -4.2798 -4.1821 -4.1821 2.7681 2.7681 8.8521 8.8521 13.3735 13.3735 16.9784 16.9784 20.2800 20.2800 23.5848 23.5848 k =-0.5000 0.8333-0.5000 ( 1569 PWs) bands (ev): -6.8863 -6.8863 -6.8365 -6.8365 -4.3638 -4.3638 -4.2798 -4.2798 -4.1821 -4.1821 2.7681 2.7681 8.8521 8.8521 13.3735 13.3735 16.9784 16.9784 20.2800 20.2800 23.5848 23.5848 k =-0.5000 0.5000-0.1667 ( 1569 PWs) bands (ev): -6.8863 -6.8863 -6.8365 -6.8365 -4.3638 -4.3638 -4.2798 -4.2798 -4.1821 -4.1821 2.7681 2.7681 8.8521 8.8521 13.3735 13.3735 16.9784 16.9784 20.2800 20.2800 23.5848 23.5848 k =-0.5000 1.1667-0.1667 ( 1566 PWs) bands (ev): -6.8681 -6.8681 -6.8305 -6.8305 -4.3626 -4.3626 -4.2410 -4.2410 -4.1756 -4.1756 4.2870 4.2870 8.5082 8.5082 11.3478 11.3478 13.6178 13.6178 21.1744 21.1744 23.4194 23.4194 k = 0.0000-0.3333 0.3333 ( 1558 PWs) bands (ev): -6.8963 -6.8963 -6.8650 -6.8650 -4.3423 -4.3423 -4.3324 -4.3324 -4.2248 -4.2248 0.9474 0.9474 12.3876 12.3876 14.5481 14.5481 18.5448 18.5448 22.1083 22.1083 22.9204 22.9204 k = 0.0000 0.3333 0.3333 ( 1558 PWs) bands (ev): -6.8963 -6.8963 -6.8650 -6.8650 -4.3423 -4.3423 -4.3324 -4.3324 -4.2248 -4.2248 0.9474 0.9474 12.3876 12.3876 14.5481 14.5481 18.5448 18.5448 22.1083 22.1083 22.9204 22.9204 k =-0.3333 0.3333 0.0000 ( 1558 PWs) bands (ev): -6.8963 -6.8963 -6.8650 -6.8650 -4.3423 -4.3423 -4.3324 -4.3324 -4.2248 -4.2248 0.9474 0.9474 12.3876 12.3876 14.5481 14.5481 18.5448 18.5448 22.1083 22.1083 22.9204 22.9204 k =-0.3333 1.0000 0.0000 ( 1578 PWs) bands (ev): -6.8657 -6.8657 -6.8315 -6.8315 -4.3637 -4.3637 -4.2733 -4.2733 -4.1130 -4.1130 4.8258 4.8258 8.6595 8.6595 11.2149 11.2149 12.2694 12.2694 20.5144 20.5144 21.7676 21.7676 k =-0.6667 0.0000 0.0000 ( 1580 PWs) bands (ev): -6.8898 -6.8898 -6.8427 -6.8427 -4.3743 -4.3743 -4.3061 -4.3061 -4.1202 -4.1202 2.3666 2.3666 11.0498 11.0498 13.8560 13.8560 15.0730 15.0730 18.1346 18.1346 19.0327 19.0327 k =-0.6667 0.6667 0.0000 ( 1568 PWs) bands (ev): -6.8710 -6.8710 -6.8277 -6.8277 -4.3471 -4.3471 -4.2633 -4.2633 -4.1685 -4.1685 4.2635 4.2635 9.0544 9.0544 10.1203 10.1203 15.1443 15.1443 18.7845 18.7845 25.8808 25.8808 k = 0.0000-0.6667 0.0000 ( 1580 PWs) bands (ev): -6.8898 -6.8898 -6.8427 -6.8427 -4.3743 -4.3743 -4.3061 -4.3061 -4.1202 -4.1202 2.3666 2.3666 11.0498 11.0498 13.8560 13.8560 15.0730 15.0730 18.1346 18.1346 19.0327 19.0327 k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev): -6.9110 -6.9110 -6.9110 -6.9110 -4.4078 -4.4078 -4.2990 -4.2990 -4.2990 -4.2990 -0.5090 -0.5090 16.5201 16.5201 19.9373 19.9373 19.9373 19.9373 21.9744 21.9744 23.0432 23.0432 k = 0.1667-0.8333 0.8333 ( 1567 PWs) bands (ev): -6.8782 -6.8782 -6.8313 -6.8313 -4.3651 -4.3651 -4.2950 -4.2950 -4.0967 -4.0967 3.9983 3.9983 8.9794 8.9794 11.8072 11.8072 14.2387 14.2387 18.1360 18.1360 21.1835 21.1835 k = 0.1667-0.1667 0.8333 ( 1567 PWs) bands (ev): -6.8782 -6.8782 -6.8313 -6.8313 -4.3651 -4.3651 -4.2950 -4.2950 -4.0967 -4.0967 3.9983 3.9983 8.9794 8.9794 11.8072 11.8072 14.2387 14.2387 18.1360 18.1360 21.1835 21.1835 k =-0.8333 0.1667-0.8333 ( 1567 PWs) bands (ev): -6.8782 -6.8782 -6.8313 -6.8313 -4.3651 -4.3651 -4.2950 -4.2950 -4.0967 -4.0967 3.9983 3.9983 8.9794 8.9794 11.8072 11.8072 14.2387 14.2387 18.1360 18.1360 21.1835 21.1835 k =-0.8333 0.8333-0.8333 ( 1537 PWs) bands (ev): -6.9064 -6.9064 -6.8886 -6.8886 -4.3787 -4.3787 -4.3196 -4.3196 -4.2610 -4.2610 0.0395 0.0395 14.2735 14.2735 17.5568 17.5568 19.2932 19.2932 21.2346 21.2346 24.5886 24.5886 k =-0.8333 0.8333-0.1667 ( 1567 PWs) bands (ev): -6.8782 -6.8782 -6.8313 -6.8313 -4.3651 -4.3651 -4.2950 -4.2950 -4.0967 -4.0967 3.9983 3.9983 8.9794 8.9794 11.8072 11.8072 14.2387 14.2387 18.1360 18.1360 21.1835 21.1835 k =-0.8333 1.5000-0.1667 ( 1566 PWs) bands (ev): -6.8681 -6.8681 -6.8305 -6.8305 -4.3626 -4.3626 -4.2410 -4.2410 -4.1756 -4.1756 4.2870 4.2870 8.5082 8.5082 11.3478 11.3478 13.6178 13.6178 21.1744 21.1744 23.4194 23.4194 k = 0.0000-0.6667 0.6667 ( 1568 PWs) bands (ev): -6.8710 -6.8710 -6.8277 -6.8277 -4.3471 -4.3471 -4.2633 -4.2633 -4.1685 -4.1685 4.2635 4.2635 9.0544 9.0544 10.1203 10.1203 15.1443 15.1443 18.7845 18.7845 25.8808 25.8808 k = 0.0000-0.0000 0.6667 ( 1580 PWs) bands (ev): -6.8898 -6.8898 -6.8427 -6.8427 -4.3743 -4.3743 -4.3061 -4.3061 -4.1202 -4.1202 2.3666 2.3666 11.0498 11.0498 13.8560 13.8560 15.0730 15.0730 18.1346 18.1346 19.0327 19.0327 k =-0.6667 0.6667 0.0000 ( 1568 PWs) bands (ev): -6.8710 -6.8710 -6.8277 -6.8277 -4.3471 -4.3471 -4.2633 -4.2633 -4.1685 -4.1685 4.2635 4.2635 9.0544 9.0544 10.1203 10.1203 15.1443 15.1443 18.7845 18.7845 25.8808 25.8808 k =-0.6667 1.3333 0.0000 ( 1568 PWs) bands (ev): -6.8710 -6.8710 -6.8277 -6.8277 -4.3471 -4.3471 -4.2633 -4.2633 -4.1685 -4.1685 4.2635 4.2635 9.0544 9.0544 10.1203 10.1203 15.1443 15.1443 18.7845 18.7845 25.8808 25.8808 k = 1.0000 0.0000 0.0000 ( 1588 PWs) bands (ev): -6.8856 -6.8856 -6.8287 -6.8287 -4.3752 -4.3752 -4.3048 -4.3048 -4.0376 -4.0376 4.7505 4.7505 7.8424 7.8424 12.8165 12.8165 14.1354 14.1354 17.1501 17.1501 18.5891 18.5891 k = 1.0000 0.6667 0.0000 ( 1578 PWs) bands (ev): -6.8657 -6.8657 -6.8315 -6.8315 -4.3637 -4.3637 -4.2733 -4.2733 -4.1130 -4.1130 4.8258 4.8258 8.6595 8.6595 11.2149 11.2149 12.2694 12.2694 20.5144 20.5144 21.7676 21.7676 k = 0.3333-1.0000 0.6667 ( 1564 PWs) bands (ev): -6.8781 -6.8781 -6.8381 -6.8381 -4.3632 -4.3632 -4.2757 -4.2757 -4.1658 -4.1658 2.9708 2.9708 10.0187 10.0187 12.1769 12.1769 14.6540 14.6540 20.9191 20.9191 22.2862 22.2862 k = 0.3333-0.3333 0.6667 ( 1567 PWs) bands (ev): -6.8855 -6.8855 -6.8319 -6.8319 -4.3773 -4.3773 -4.2701 -4.2701 -4.1598 -4.1598 3.3810 3.3810 7.8793 7.8793 13.8776 13.8776 15.9992 15.9992 19.4972 19.4972 24.2199 24.2199 k =-1.0000 0.3333-0.6667 ( 1564 PWs) bands (ev): -6.8781 -6.8781 -6.8381 -6.8381 -4.3632 -4.3632 -4.2757 -4.2757 -4.1658 -4.1658 2.9708 2.9708 10.0187 10.0187 12.1769 12.1769 14.6540 14.6540 20.9191 20.9191 22.2862 22.2862 k =-1.0000 1.0000-0.6667 ( 1551 PWs) bands (ev): -6.9025 -6.9025 -6.8842 -6.8842 -4.3807 -4.3807 -4.3010 -4.3010 -4.2604 -4.2604 0.2210 0.2210 14.6640 14.6640 16.9402 16.9402 17.5992 17.5992 20.3912 20.3912 21.7862 21.7862 k = 1.0000 0.6667-0.3333 ( 1564 PWs) bands (ev): -6.8781 -6.8781 -6.8381 -6.8381 -4.3632 -4.3632 -4.2757 -4.2757 -4.1658 -4.1658 2.9708 2.9708 10.0187 10.0187 12.1769 12.1769 14.6540 14.6540 20.9191 20.9191 22.2862 22.2862 k = 1.0000 1.3333-0.3333 ( 1564 PWs) bands (ev): -6.8781 -6.8781 -6.8381 -6.8381 -4.3632 -4.3632 -4.2757 -4.2757 -4.1658 -4.1658 2.9708 2.9708 10.0187 10.0187 12.1769 12.1769 14.6540 14.6540 20.9191 20.9191 22.2862 22.2862 k =-1.0000-0.6667-0.3333 ( 1564 PWs) bands (ev): -6.8781 -6.8781 -6.8381 -6.8381 -4.3632 -4.3632 -4.2757 -4.2757 -4.1658 -4.1658 2.9708 2.9708 10.0187 10.0187 12.1769 12.1769 14.6540 14.6540 20.9191 20.9191 22.2862 22.2862 k =-1.0000 0.0000-0.3333 ( 1578 PWs) bands (ev): -6.8657 -6.8657 -6.8315 -6.8315 -4.3637 -4.3637 -4.2733 -4.2733 -4.1130 -4.1130 4.8258 4.8258 8.6595 8.6595 11.2149 11.2149 12.2694 12.2694 20.5144 20.5144 21.7676 21.7676 k = 0.1667-0.8333 0.5000 ( 1566 PWs) bands (ev): -6.8681 -6.8681 -6.8305 -6.8305 -4.3626 -4.3626 -4.2410 -4.2410 -4.1756 -4.1756 4.2870 4.2870 8.5082 8.5082 11.3478 11.3478 13.6178 13.6178 21.1744 21.1744 23.4194 23.4194 k = 0.1667-0.1667 0.5000 ( 1560 PWs) bands (ev): -6.8929 -6.8929 -6.8547 -6.8547 -4.3682 -4.3682 -4.3029 -4.3029 -4.1933 -4.1933 1.4828 1.4828 11.3596 11.3596 15.0525 15.0525 16.4255 16.4255 19.8179 19.8179 22.1977 22.1977 k = 0.8333 0.5000-0.1667 ( 1566 PWs) bands (ev): -6.8681 -6.8681 -6.8305 -6.8305 -4.3626 -4.3626 -4.2410 -4.2410 -4.1756 -4.1756 4.2870 4.2870 8.5082 8.5082 11.3478 11.3478 13.6178 13.6178 21.1744 21.1744 23.4194 23.4194 k = 0.8333 1.1667-0.1667 ( 1567 PWs) bands (ev): -6.8782 -6.8782 -6.8313 -6.8313 -4.3651 -4.3651 -4.2950 -4.2950 -4.0967 -4.0967 3.9983 3.9983 8.9794 8.9794 11.8072 11.8072 14.2387 14.2387 18.1360 18.1360 21.1835 21.1835 k = 1.0000 0.0000-0.3333 ( 1578 PWs) bands (ev): -6.8657 -6.8657 -6.8315 -6.8315 -4.3637 -4.3637 -4.2733 -4.2733 -4.1130 -4.1130 4.8258 4.8258 8.6595 8.6595 11.2149 11.2149 12.2694 12.2694 20.5144 20.5144 21.7676 21.7676 k = 1.0000 0.6667-0.3333 ( 1564 PWs) bands (ev): -6.8781 -6.8781 -6.8381 -6.8381 -4.3632 -4.3632 -4.2757 -4.2757 -4.1658 -4.1658 2.9708 2.9708 10.0187 10.0187 12.1769 12.1769 14.6540 14.6540 20.9191 20.9191 22.2862 22.2862 k = 0.0000-0.3333-1.0000 ( 1578 PWs) bands (ev): -6.8657 -6.8657 -6.8315 -6.8315 -4.3637 -4.3637 -4.2733 -4.2733 -4.1130 -4.1130 4.8258 4.8258 8.6595 8.6595 11.2149 11.2149 12.2694 12.2694 20.5144 20.5144 21.7676 21.7676 k = 0.0000 0.3333-1.0000 ( 1578 PWs) bands (ev): -6.8657 -6.8657 -6.8315 -6.8315 -4.3637 -4.3637 -4.2733 -4.2733 -4.1130 -4.1130 4.8258 4.8258 8.6595 8.6595 11.2149 11.2149 12.2694 12.2694 20.5144 20.5144 21.7676 21.7676 k = 0.0000 0.3333-1.0000 ( 1578 PWs) bands (ev): -6.8657 -6.8657 -6.8315 -6.8315 -4.3637 -4.3637 -4.2733 -4.2733 -4.1130 -4.1130 4.8258 4.8258 8.6595 8.6595 11.2149 11.2149 12.2694 12.2694 20.5144 20.5144 21.7676 21.7676 k = 0.0000 1.0000-1.0000 ( 1588 PWs) bands (ev): -6.8856 -6.8856 -6.8287 -6.8287 -4.3752 -4.3752 -4.3048 -4.3048 -4.0376 -4.0376 4.7505 4.7505 7.8424 7.8424 12.8165 12.8165 14.1354 14.1354 17.1501 17.1501 18.5891 18.5891 the Fermi energy is 11.3968 ev Writing output data file pb.save bravais-lattice index = 2 lattice parameter (alat) = 9.2700 a.u. unit-cell volume = 199.1495 (a.u.)^3 number of atoms/cell = 1 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 = PZ ( 1 1 0 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.27000 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 Pb 207.2000 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.6666667 0.0000000 ) 8 Sym.Ops. (no q -> -q+G ) G cutoff = 522.4094 ( 12387 G-vectors) FFT grid: ( 36, 36, 36) number of k points= 96 Methfessel-Paxton smearing, width (Ry)= 0.0250 PseudoPot. # 1 for Pb read from file: ../../pp/pb_s.UPF MD5 check sum: 7774f596943a2055f0d8d19eea6f2ae8 Pseudo is Norm-conserving, Zval = 14.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1281 points, 4 beta functions with: l(1) = 2 l(2) = 2 l(3) = 1 l(4) = 1 Mode symmetry, C_4v (4mm) point group: Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_1 G_1 D_1 To be done Representation 2 2 modes -E G_5 D_5 To be done Alpha used in Ewald sum = 2.4000 PHONON : 28m55.92s CPU 14m30.57s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 894.3 secs av.it.: 10.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.275E-03 iter # 2 total cpu time : 920.5 secs av.it.: 12.0 thresh= 4.769E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.234E-02 iter # 3 total cpu time : 944.8 secs av.it.: 10.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.479E-06 iter # 4 total cpu time : 971.8 secs av.it.: 12.4 thresh= 3.079E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.651E-08 iter # 5 total cpu time : 997.2 secs av.it.: 11.8 thresh= 2.157E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.670E-10 iter # 6 total cpu time : 1024.6 secs av.it.: 12.8 thresh= 1.292E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.494E-11 iter # 7 total cpu time : 1048.5 secs av.it.: 10.8 thresh= 8.059E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.603E-12 iter # 8 total cpu time : 1073.2 secs av.it.: 11.2 thresh= 1.266E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.972E-12 iter # 9 total cpu time : 1095.8 secs av.it.: 10.2 thresh= 1.404E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.542E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 1139.9 secs av.it.: 9.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.560E-05 iter # 2 total cpu time : 1198.1 secs av.it.: 13.7 thresh= 3.949E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.418E-06 iter # 3 total cpu time : 1253.7 secs av.it.: 13.0 thresh= 2.533E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.273E-10 iter # 4 total cpu time : 1310.8 secs av.it.: 13.4 thresh= 2.067E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.511E-12 iter # 5 total cpu time : 1366.1 secs av.it.: 13.0 thresh= 2.552E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.688E-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 0.666666667 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) = -1.001431 [THz] = -33.404150 [cm-1] freq ( 2) = -1.001431 [THz] = -33.404150 [cm-1] freq ( 3) = 1.801387 [THz] = 60.087817 [cm-1] ************************************************************************** Mode symmetry, C_4v (4mm) point group: freq ( 1 - 2) = -33.4 [cm-1] --> E G_5 D_5 freq ( 3 - 3) = 60.1 [cm-1] --> A_1 G_1 D_1 Calculation of q = 0.6666667 -0.0000000 0.6666667 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 703 703 253 12387 12387 2685 bravais-lattice index = 2 lattice parameter (alat) = 9.2700 a.u. unit-cell volume = 199.1495 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry Exchange-correlation = PZ ( 1 1 0 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.270000 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 Pb read from file: ../../pp/pb_s.UPF MD5 check sum: 7774f596943a2055f0d8d19eea6f2ae8 Pseudo is Norm-conserving, Zval = 14.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1281 points, 4 beta functions with: l(1) = 2 l(2) = 2 l(3) = 1 l(4) = 1 atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Pb tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 150 Methfessel-Paxton smearing, width (Ry)= 0.0250 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 12387 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 3176, 22) NL pseudopotentials 0.39 Mb ( 1588, 16) Each V/rho on FFT grid 0.71 Mb ( 46656) Each G-vector array 0.09 Mb ( 12387) G-vector shells 0.00 Mb ( 175) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.26 Mb ( 3176, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.01 Mb ( 16, 2, 22) The potential is recalculated from file : ./_ph0/pb.q_4/pb.save/charge-density.dat Starting wfc are 18 atomic + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap ethr = 7.14E-11, avg # of iterations = 16.4 total cpu time spent up to now is 266.4 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 11.3968 ev Writing output data file pb.save bravais-lattice index = 2 lattice parameter (alat) = 9.2700 a.u. unit-cell volume = 199.1495 (a.u.)^3 number of atoms/cell = 1 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 = PZ ( 1 1 0 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.27000 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 Pb 207.2000 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.6666667 -0.0000000 0.6666667 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 522.4094 ( 12387 G-vectors) FFT grid: ( 36, 36, 36) number of k points= 150 Methfessel-Paxton smearing, width (Ry)= 0.0250 PseudoPot. # 1 for Pb read from file: ../../pp/pb_s.UPF MD5 check sum: 7774f596943a2055f0d8d19eea6f2ae8 Pseudo is Norm-conserving, Zval = 14.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1281 points, 4 beta functions with: l(1) = 2 l(2) = 2 l(3) = 1 l(4) = 1 Mode symmetry, C_2v (mm2) point group: Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -B_1 D_3 S_3 To be done Representation 3 1 modes -B_2 D_4 S_4 To be done Alpha used in Ewald sum = 2.4000 PHONON : 49m 8.27s CPU 24m38.35s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 1514.8 secs av.it.: 9.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.495E-04 iter # 2 total cpu time : 1557.7 secs av.it.: 12.5 thresh= 1.870E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.577E-04 iter # 3 total cpu time : 1597.0 secs av.it.: 11.2 thresh= 2.564E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.077E-06 iter # 4 total cpu time : 1637.9 secs av.it.: 11.8 thresh= 2.019E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.264E-08 iter # 5 total cpu time : 1679.1 secs av.it.: 11.9 thresh= 2.065E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.930E-11 iter # 6 total cpu time : 1722.7 secs av.it.: 12.6 thresh= 9.450E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.549E-12 iter # 7 total cpu time : 1764.5 secs av.it.: 12.1 thresh= 2.356E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.309E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 1799.4 secs av.it.: 9.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.521E-05 iter # 2 total cpu time : 1842.6 secs av.it.: 12.8 thresh= 7.431E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.044E-05 iter # 3 total cpu time : 1884.0 secs av.it.: 12.1 thresh= 4.521E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-09 iter # 4 total cpu time : 1926.7 secs av.it.: 12.5 thresh= 3.218E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.364E-11 iter # 5 total cpu time : 1968.3 secs av.it.: 12.1 thresh= 4.862E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.818E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 2004.6 secs av.it.: 9.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.016E-04 iter # 2 total cpu time : 2047.1 secs av.it.: 12.7 thresh= 1.420E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.998E-04 iter # 3 total cpu time : 2086.9 secs av.it.: 11.6 thresh= 1.413E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.182E-08 iter # 4 total cpu time : 2129.0 secs av.it.: 12.3 thresh= 2.276E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.192E-10 iter # 5 total cpu time : 2170.6 secs av.it.: 12.2 thresh= 1.092E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.696E-12 iter # 6 total cpu time : 2212.0 secs av.it.: 12.1 thresh= 1.302E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.869E-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) = 0.851414 [THz] = 28.400127 [cm-1] freq ( 2) = 0.982065 [THz] = 32.758173 [cm-1] freq ( 3) = 1.635666 [THz] = 54.559930 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: freq ( 1 - 1) = 28.4 [cm-1] --> B_1 D_3 S_3 freq ( 2 - 2) = 32.8 [cm-1] --> A_1 D_1 S_1 freq ( 3 - 3) = 54.6 [cm-1] --> B_2 D_4 S_4 init_run : 1.54s CPU 0.77s WALL ( 3 calls) electrons : 530.06s CPU 265.50s WALL ( 3 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 3 calls) potinit : 0.06s CPU 0.03s WALL ( 3 calls) Called by electrons: c_bands : 530.05s CPU 265.49s WALL ( 3 calls) v_of_rho : 0.04s CPU 0.02s WALL ( 4 calls) Called by c_bands: init_us_2 : 4.22s CPU 2.15s WALL ( 4099 calls) cegterg : 485.13s CPU 242.80s WALL ( 397 calls) Called by sum_band: Called by *egterg: h_psi : 369.11s CPU 184.80s WALL ( 6630 calls) g_psi : 2.57s CPU 1.28s WALL ( 5875 calls) cdiaghg : 16.51s CPU 8.25s WALL ( 6233 calls) Called by h_psi: add_vuspsi : 91.16s CPU 45.52s WALL ( 62329 calls) General routines calbec : 194.67s CPU 97.51s WALL ( 122334 calls) fft : 0.41s CPU 0.21s WALL ( 271 calls) ffts : 1.53s CPU 0.79s WALL ( 1069 calls) fftw : 3344.56s CPU 1674.48s WALL ( 3332256 calls) davcio : 8.62s CPU 5.52s WALL ( 17813 calls) Parallel routines fft_scatter : 164.85s CPU 83.11s WALL ( 3333596 calls) PHONON : 1h13m CPU 0h36m WALL INITIALIZATION: phq_setup : 0.06s CPU 0.03s WALL ( 4 calls) phq_init : 9.62s CPU 4.84s WALL ( 4 calls) phq_init : 9.62s CPU 4.84s WALL ( 4 calls) init_vloc : 0.03s CPU 0.01s WALL ( 4 calls) init_us_1 : 0.74s CPU 0.37s WALL ( 4 calls) DYNAMICAL MATRIX: dynmat0 : 4.94s CPU 2.48s WALL ( 4 calls) phqscf : 3870.35s CPU 1940.70s WALL ( 4 calls) dynmatrix : 0.03s CPU 0.01s WALL ( 4 calls) phqscf : 3870.35s CPU 1940.70s WALL ( 4 calls) solve_linter : 3862.13s CPU 1936.54s WALL ( 8 calls) drhodv : 8.19s CPU 4.14s WALL ( 8 calls) dynmat0 : 4.94s CPU 2.48s WALL ( 4 calls) dynmat_us : 4.92s CPU 2.47s WALL ( 4 calls) d2ionq : 0.01s CPU 0.01s WALL ( 4 calls) dynmat_us : 4.92s CPU 2.47s WALL ( 4 calls) phqscf : 3870.35s CPU 1940.70s WALL ( 4 calls) solve_linter : 3862.13s CPU 1936.54s WALL ( 8 calls) solve_linter : 3862.13s CPU 1936.54s WALL ( 8 calls) dvqpsi_us : 63.53s CPU 31.88s WALL ( 585 calls) ortho : 21.02s CPU 10.59s WALL ( 3566 calls) cgsolve : 3329.72s CPU 1667.70s WALL ( 3566 calls) incdrhoscf : 235.74s CPU 118.49s WALL ( 3566 calls) vpsifft : 195.08s CPU 98.14s WALL ( 2981 calls) dv_of_drho : 0.36s CPU 0.18s WALL ( 71 calls) mix_pot : 0.29s CPU 0.19s WALL ( 51 calls) ef_shift : 0.08s CPU 0.04s WALL ( 6 calls) localdos : 0.83s CPU 0.42s WALL ( 1 calls) psymdvscf : 2.33s CPU 1.16s WALL ( 51 calls) dvqpsi_us : 63.53s CPU 31.88s WALL ( 585 calls) dvqpsi_us_on : 6.07s CPU 3.04s WALL ( 585 calls) cgsolve : 3329.72s CPU 1667.70s WALL ( 3566 calls) ch_psi : 3271.75s CPU 1638.68s WALL ( 55699 calls) ch_psi : 3271.75s CPU 1638.68s WALL ( 55699 calls) h_psiq : 2996.97s CPU 1501.16s WALL ( 55699 calls) last : 268.51s CPU 134.31s WALL ( 55699 calls) h_psiq : 2996.97s CPU 1501.16s WALL ( 55699 calls) firstfft : 1351.15s CPU 675.63s WALL ( 645914 calls) secondfft : 1334.47s CPU 669.80s WALL ( 645914 calls) add_vuspsi : 91.16s CPU 45.52s WALL ( 62329 calls) incdrhoscf : 235.74s CPU 118.49s WALL ( 3566 calls) General routines calbec : 194.67s CPU 97.51s WALL ( 122334 calls) fft : 0.41s CPU 0.21s WALL ( 271 calls) ffts : 1.53s CPU 0.79s WALL ( 1069 calls) fftw : 3344.56s CPU 1674.48s WALL ( 3332256 calls) davcio : 8.62s CPU 5.52s WALL ( 17813 calls) write_rec : 0.10s CPU 0.07s WALL ( 59 calls) PHONON : 1h13m CPU 0h36m WALL This run was terminated on: 14:47:37 1Mar2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=