Program PHONON v.5.3.0 (svn rev. 12139) starts on 1Mar2016 at 12:14: 7 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) 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, 2 beta functions with: l(1) = 2 l(2) = 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) = 3.4466E-26 1.0971E-37 Pert. # 2: Fermi energy shift (Ry) = -6.2039E-25 6.2693E-38 Pert. # 3: Fermi energy shift (Ry) = 1.5510E-25 7.8366E-39 iter # 1 total cpu time : 6.1 secs av.it.: 8.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.142E-06 Pert. # 1: Fermi energy shift (Ry) = -9.9951E-25 -2.4489E-39 Pert. # 2: Fermi energy shift (Ry) = -7.7548E-26 5.8775E-39 Pert. # 3: Fermi energy shift (Ry) = 1.0426E-24 -2.9387E-39 iter # 2 total cpu time : 12.7 secs av.it.: 13.2 thresh= 2.035E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.128E-06 Pert. # 1: Fermi energy shift (Ry) = -6.2469E-25 1.2245E-39 Pert. # 2: Fermi energy shift (Ry) = -2.1541E-26 -2.9387E-39 Pert. # 3: Fermi energy shift (Ry) = 1.6802E-25 1.4694E-39 iter # 3 total cpu time : 19.2 secs av.it.: 12.8 thresh= 1.062E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.848E-11 Pert. # 1: Fermi energy shift (Ry) = 5.1699E-25 2.2959E-41 Pert. # 2: Fermi energy shift (Ry) = 5.3422E-25 3.4438E-41 Pert. # 3: Fermi energy shift (Ry) = 1.0771E-25 -7.6530E-42 iter # 4 total cpu time : 26.0 secs av.it.: 12.4 thresh= 8.859E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.166E-12 Pert. # 1: Fermi energy shift (Ry) = -5.1699E-25 7.2703E-41 Pert. # 2: Fermi energy shift (Ry) = -8.2718E-25 2.1046E-41 Pert. # 3: Fermi energy shift (Ry) = 1.0340E-25 -2.2959E-41 iter # 5 total cpu time : 33.0 secs av.it.: 11.3 thresh= 1.080E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.515E-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) = 0.443240 [THz] = 14.784905 [cm-1] freq ( 2) = 0.443240 [THz] = 14.784905 [cm-1] freq ( 3) = 0.443240 [THz] = 14.784905 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1 - 3) = 14.8 [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= 11 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry Exchange-correlation = PZ ( 1 1 0 0 0 0) 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, 2 beta functions with: l(1) = 2 l(2) = 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 0.27 Mb ( 1588, 11) NL pseudopotentials 0.19 Mb ( 1588, 8) 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 1.07 Mb ( 1588, 44) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.00 Mb ( 8, 11) The potential is recalculated from file : ./_ph0/pb.q_2/pb.save/charge-density.dat Starting wfc are 9 atomic + 2 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 19.3 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 11.4862 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) 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, 2 beta functions with: l(1) = 2 l(2) = 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 : 1m45.70s CPU 0m53.00s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 59.8 secs av.it.: 9.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.763E-03 iter # 2 total cpu time : 66.3 secs av.it.: 11.0 thresh= 8.224E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.802E-01 iter # 3 total cpu time : 72.4 secs av.it.: 10.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.040E-05 iter # 4 total cpu time : 79.0 secs av.it.: 11.1 thresh= 7.772E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.084E-06 iter # 5 total cpu time : 85.4 secs av.it.: 10.7 thresh= 1.041E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.631E-10 iter # 6 total cpu time : 93.1 secs av.it.: 12.1 thresh= 1.622E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.086E-11 iter # 7 total cpu time : 99.4 secs av.it.: 10.3 thresh= 8.992E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.706E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 111.3 secs av.it.: 8.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.068E-05 iter # 2 total cpu time : 126.6 secs av.it.: 13.3 thresh= 3.268E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.280E-06 iter # 3 total cpu time : 141.5 secs av.it.: 12.8 thresh= 1.811E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.713E-10 iter # 4 total cpu time : 156.0 secs av.it.: 12.4 thresh= 1.309E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.614E-12 iter # 5 total cpu time : 169.9 secs av.it.: 11.7 thresh= 2.148E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.231E-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) = -0.685888 [THz] = -22.878771 [cm-1] freq ( 2) = 0.831230 [THz] = 27.726834 [cm-1] freq ( 3) = 0.831230 [THz] = 27.726834 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: freq ( 1 - 1) = -22.9 [cm-1] --> A_1 L_1 freq ( 2 - 3) = 27.7 [cm-1] --> E L_3 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= 11 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry Exchange-correlation = PZ ( 1 1 0 0 0 0) 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, 2 beta functions with: l(1) = 2 l(2) = 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 = 0.0092593 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: 12387 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 1588, 11) NL pseudopotentials 0.19 Mb ( 1588, 8) 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 1.07 Mb ( 1588, 44) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.00 Mb ( 8, 11) The potential is recalculated from file : ./_ph0/pb.q_3/pb.save/charge-density.dat Starting wfc are 9 atomic + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap ethr = 7.14E-11, avg # of iterations = 15.4 total cpu time spent up to now is 34.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev): -5.4606 -5.4606 -5.4606 -5.3057 -5.3057 -0.5313 18.6775 18.6775 18.6775 21.9735 23.0236 k = 0.0000 0.6667 0.0000 ( 1580 PWs) bands (ev): -5.5982 -5.4805 -5.2080 -5.2080 -5.2032 2.3403 11.3110 14.2457 14.2457 18.1263 19.0228 k =-0.1667 0.1667-0.1667 ( 1537 PWs) bands (ev): -5.4643 -5.4280 -5.4280 -5.2996 -5.2996 0.0163 14.6858 18.1323 18.1323 21.2227 24.5778 k =-0.1667 0.8333-0.1667 ( 1567 PWs) bands (ev): -5.5831 -5.4864 -5.2291 -5.1926 -5.1394 3.9668 9.1271 11.7838 13.9903 18.1205 21.1378 k =-0.3333 0.3333-0.3333 ( 1540 PWs) bands (ev): -5.4843 -5.4323 -5.4323 -5.2150 -5.2150 1.6225 9.7783 17.2553 17.2553 20.9193 22.5800 k =-0.3333 1.0000-0.3333 ( 1568 PWs) bands (ev): -5.5248 -5.3505 -5.2969 -5.2713 -5.1977 4.2288 9.4888 9.7354 14.9797 18.7707 25.8908 k = 0.5000-0.5000 0.5000 ( 1538 PWs) bands (ev): -5.4994 -5.4497 -5.4497 -5.1559 -5.1559 3.2512 6.9963 16.8728 16.8728 21.2821 21.3869 k = 0.5000 0.1667 0.5000 ( 1569 PWs) bands (ev): -5.4645 -5.4313 -5.3799 -5.2279 -5.2083 2.7379 8.9298 13.4129 16.7445 20.2632 23.5588 k = 0.0000 0.3333 0.0000 ( 1551 PWs) bands (ev): -5.5067 -5.3793 -5.3793 -5.3572 -5.2718 0.1977 15.7758 16.6333 16.6333 20.3858 21.7407 k = 0.0000 1.0000 0.0000 ( 1588 PWs) bands (ev): -5.6435 -5.5497 -5.1687 -5.1174 -5.1174 4.7108 7.9423 13.3459 13.3459 17.1412 18.5775 k =-0.1667 0.5000-0.1667 ( 1560 PWs) bands (ev): -5.5174 -5.4097 -5.3507 -5.2982 -5.2004 1.4568 11.5439 15.5483 15.6198 19.8057 22.1360 k =-0.1667 1.1667-0.1667 ( 1567 PWs) bands (ev): -5.5831 -5.4864 -5.2291 -5.1926 -5.1394 3.9668 9.1271 11.7838 13.9903 18.1205 21.1378 k = 0.6667-0.3333 0.6667 ( 1567 PWs) bands (ev): -5.5009 -5.4215 -5.3765 -5.2372 -5.1516 3.3471 7.9384 14.0592 15.6365 19.4878 24.2062 k = 0.6667 0.3333 0.6667 ( 1567 PWs) bands (ev): -5.5009 -5.4215 -5.3765 -5.2372 -5.1516 3.3471 7.9384 14.0592 15.6365 19.4878 24.2062 k = 0.5000-0.1667 0.5000 ( 1569 PWs) bands (ev): -5.4645 -5.4313 -5.3799 -5.2279 -5.2083 2.7379 8.9298 13.4129 16.7445 20.2632 23.5588 k = 0.5000 0.5000 0.5000 ( 1538 PWs) bands (ev): -5.4994 -5.4497 -5.4497 -5.1559 -5.1559 3.2512 6.9963 16.8728 16.8728 21.2821 21.3869 k = 0.3333 0.0000 0.3333 ( 1558 PWs) bands (ev): -5.4607 -5.4196 -5.3695 -5.3379 -5.2378 0.9222 12.6972 14.3982 18.2936 22.0809 22.8137 k = 0.3333 0.6667 0.3333 ( 1567 PWs) bands (ev): -5.5009 -5.4215 -5.3765 -5.2372 -5.1516 3.3471 7.9384 14.0592 15.6365 19.4878 24.2062 k = 0.0000 0.6667 0.0000 ( 1580 PWs) bands (ev): -5.5982 -5.4805 -5.2080 -5.2080 -5.2032 2.3403 11.3110 14.2457 14.2457 18.1263 19.0228 k = 0.0000 1.3333 0.0000 ( 1580 PWs) bands (ev): -5.5982 -5.4805 -5.2080 -5.2080 -5.2032 2.3403 11.3110 14.2457 14.2457 18.1263 19.0228 k = 0.8333-0.1667 0.8333 ( 1567 PWs) bands (ev): -5.5831 -5.4864 -5.2291 -5.1926 -5.1394 3.9668 9.1271 11.7838 13.9903 18.1205 21.1378 k = 0.8333 0.5000 0.8333 ( 1560 PWs) bands (ev): -5.5174 -5.4097 -5.3507 -5.2982 -5.2004 1.4568 11.5439 15.5483 15.6198 19.8057 22.1360 k = 0.6667-0.0000 0.6667 ( 1568 PWs) bands (ev): -5.5248 -5.3505 -5.2969 -5.2713 -5.1977 4.2288 9.4888 9.7354 14.9797 18.7707 25.8908 k = 0.6667 0.6667 0.6667 ( 1540 PWs) bands (ev): -5.4843 -5.4323 -5.4323 -5.2150 -5.2150 1.6225 9.7783 17.2553 17.2553 20.9193 22.5800 k = 0.0000-1.0000 0.0000 ( 1588 PWs) bands (ev): -5.6435 -5.5497 -5.1687 -5.1174 -5.1174 4.7108 7.9423 13.3459 13.3459 17.1412 18.5775 k = 0.0000-0.3333 0.0000 ( 1551 PWs) bands (ev): -5.5067 -5.3793 -5.3793 -5.3572 -5.2718 0.1977 15.7758 16.6333 16.6333 20.3858 21.7407 k = 0.6667-0.3333 1.0000 ( 1564 PWs) bands (ev): -5.4951 -5.4439 -5.3346 -5.2126 -5.1985 2.9422 10.2221 12.0933 14.4348 20.9045 22.2100 k = 0.6667 0.3333 1.0000 ( 1564 PWs) bands (ev): -5.4951 -5.4439 -5.3346 -5.2126 -5.1985 2.9422 10.2221 12.0933 14.4348 20.9045 22.2100 k = 0.5000-0.1667 0.8333 ( 1566 PWs) bands (ev): -5.4679 -5.4229 -5.3204 -5.2755 -5.1545 4.2515 8.6381 11.3273 13.4142 21.1471 23.4011 k = 0.5000 0.5000 0.8333 ( 1569 PWs) bands (ev): -5.4645 -5.4313 -5.3799 -5.2279 -5.2083 2.7379 8.9298 13.4129 16.7445 20.2632 23.5588 k =-0.3333-1.0000 0.0000 ( 1578 PWs) bands (ev): -5.5232 -5.4825 -5.2612 -5.2269 -5.1174 4.7872 8.8513 11.2420 11.9567 20.5027 21.6979 k =-0.3333-0.3333 0.0000 ( 1558 PWs) bands (ev): -5.4607 -5.4196 -5.3695 -5.3379 -5.2378 0.9222 12.6972 14.3982 18.2936 22.0809 22.8137 k = 0.1667-0.1667 0.1667 ( 1537 PWs) bands (ev): -5.4643 -5.4280 -5.4280 -5.2996 -5.2996 0.0163 14.6858 18.1323 18.1323 21.2227 24.5778 k = 0.1667 0.5000 0.1667 ( 1560 PWs) bands (ev): -5.5174 -5.4097 -5.3507 -5.2982 -5.2004 1.4568 11.5439 15.5483 15.6198 19.8057 22.1360 k = 0.3333-0.3333 0.3333 ( 1540 PWs) bands (ev): -5.4843 -5.4323 -5.4323 -5.2150 -5.2150 1.6225 9.7783 17.2553 17.2553 20.9193 22.5800 k = 0.3333 0.3333 0.3333 ( 1540 PWs) bands (ev): -5.4843 -5.4323 -5.4323 -5.2150 -5.2150 1.6225 9.7783 17.2553 17.2553 20.9193 22.5800 k =-0.3333 0.0000 0.0000 ( 1551 PWs) bands (ev): -5.5067 -5.3793 -5.3793 -5.3572 -5.2718 0.1977 15.7758 16.6333 16.6333 20.3858 21.7407 k =-0.3333 0.6667 0.0000 ( 1564 PWs) bands (ev): -5.4951 -5.4439 -5.3346 -5.2126 -5.1985 2.9422 10.2221 12.0933 14.4348 20.9045 22.2100 k = 0.0000-0.3333 0.0000 ( 1551 PWs) bands (ev): -5.5067 -5.3793 -5.3793 -5.3572 -5.2718 0.1977 15.7758 16.6333 16.6333 20.3858 21.7407 k = 0.0000 0.3333 0.0000 ( 1551 PWs) bands (ev): -5.5067 -5.3793 -5.3793 -5.3572 -5.2718 0.1977 15.7758 16.6333 16.6333 20.3858 21.7407 k =-0.5000 0.1667-0.1667 ( 1560 PWs) bands (ev): -5.5174 -5.4097 -5.3507 -5.2982 -5.2004 1.4568 11.5439 15.5483 15.6198 19.8057 22.1360 k =-0.5000 0.8333-0.1667 ( 1566 PWs) bands (ev): -5.4679 -5.4229 -5.3204 -5.2755 -5.1545 4.2515 8.6381 11.3273 13.4142 21.1471 23.4011 k = 0.1667-0.5000 0.1667 ( 1560 PWs) bands (ev): -5.5174 -5.4097 -5.3507 -5.2982 -5.2004 1.4568 11.5439 15.5483 15.6198 19.8057 22.1360 k = 0.1667 0.1667 0.1667 ( 1537 PWs) bands (ev): -5.4643 -5.4280 -5.4280 -5.2996 -5.2996 0.0163 14.6858 18.1323 18.1323 21.2227 24.5778 k = 0.1667-0.1667 0.5000 ( 1560 PWs) bands (ev): -5.5174 -5.4097 -5.3507 -5.2982 -5.2004 1.4568 11.5439 15.5483 15.6198 19.8057 22.1360 k = 0.1667 0.5000 0.5000 ( 1569 PWs) bands (ev): -5.4645 -5.4313 -5.3799 -5.2279 -5.2083 2.7379 8.9298 13.4129 16.7445 20.2632 23.5588 k = 0.3333-0.6667 0.6667 ( 1567 PWs) bands (ev): -5.5009 -5.4215 -5.3765 -5.2372 -5.1516 3.3471 7.9384 14.0592 15.6365 19.4878 24.2062 k = 0.3333 0.0000 0.6667 ( 1564 PWs) bands (ev): -5.4951 -5.4439 -5.3346 -5.2126 -5.1985 2.9422 10.2221 12.0933 14.4348 20.9045 22.2100 k =-0.6667 0.3333-0.6667 ( 1567 PWs) bands (ev): -5.5009 -5.4215 -5.3765 -5.2372 -5.1516 3.3471 7.9384 14.0592 15.6365 19.4878 24.2062 k =-0.6667 1.0000-0.6667 ( 1558 PWs) bands (ev): -5.4607 -5.4196 -5.3695 -5.3379 -5.2378 0.9222 12.6972 14.3982 18.2936 22.0809 22.8137 k =-0.6667 0.6667-0.3333 ( 1567 PWs) bands (ev): -5.5009 -5.4215 -5.3765 -5.2372 -5.1516 3.3471 7.9384 14.0592 15.6365 19.4878 24.2062 k =-0.6667 1.3333-0.3333 ( 1567 PWs) bands (ev): -5.5009 -5.4215 -5.3765 -5.2372 -5.1516 3.3471 7.9384 14.0592 15.6365 19.4878 24.2062 k = 0.1667-0.5000 0.5000 ( 1569 PWs) bands (ev): -5.4645 -5.4313 -5.3799 -5.2279 -5.2083 2.7379 8.9298 13.4129 16.7445 20.2632 23.5588 k = 0.1667 0.1667 0.5000 ( 1560 PWs) bands (ev): -5.5174 -5.4097 -5.3507 -5.2982 -5.2004 1.4568 11.5439 15.5483 15.6198 19.8057 22.1360 k =-0.5000 0.1667-0.5000 ( 1569 PWs) bands (ev): -5.4645 -5.4313 -5.3799 -5.2279 -5.2083 2.7379 8.9298 13.4129 16.7445 20.2632 23.5588 k =-0.5000 0.8333-0.5000 ( 1569 PWs) bands (ev): -5.4645 -5.4313 -5.3799 -5.2279 -5.2083 2.7379 8.9298 13.4129 16.7445 20.2632 23.5588 k =-0.5000 0.5000-0.1667 ( 1569 PWs) bands (ev): -5.4645 -5.4313 -5.3799 -5.2279 -5.2083 2.7379 8.9298 13.4129 16.7445 20.2632 23.5588 k =-0.5000 1.1667-0.1667 ( 1566 PWs) bands (ev): -5.4679 -5.4229 -5.3204 -5.2755 -5.1545 4.2515 8.6381 11.3273 13.4142 21.1471 23.4011 k = 0.0000-0.3333 0.3333 ( 1558 PWs) bands (ev): -5.4607 -5.4196 -5.3695 -5.3379 -5.2378 0.9222 12.6972 14.3982 18.2936 22.0809 22.8137 k = 0.0000 0.3333 0.3333 ( 1558 PWs) bands (ev): -5.4607 -5.4196 -5.3695 -5.3379 -5.2378 0.9222 12.6972 14.3982 18.2936 22.0809 22.8137 k =-0.3333 0.3333 0.0000 ( 1558 PWs) bands (ev): -5.4607 -5.4196 -5.3695 -5.3379 -5.2378 0.9222 12.6972 14.3982 18.2936 22.0809 22.8137 k =-0.3333 1.0000 0.0000 ( 1578 PWs) bands (ev): -5.5232 -5.4825 -5.2612 -5.2269 -5.1174 4.7872 8.8513 11.2420 11.9567 20.5027 21.6979 k =-0.6667 0.0000 0.0000 ( 1580 PWs) bands (ev): -5.5982 -5.4805 -5.2080 -5.2080 -5.2032 2.3403 11.3110 14.2457 14.2457 18.1263 19.0228 k =-0.6667 0.6667 0.0000 ( 1568 PWs) bands (ev): -5.5248 -5.3505 -5.2969 -5.2713 -5.1977 4.2288 9.4888 9.7354 14.9797 18.7707 25.8908 k = 0.0000-0.6667 0.0000 ( 1580 PWs) bands (ev): -5.5982 -5.4805 -5.2080 -5.2080 -5.2032 2.3403 11.3110 14.2457 14.2457 18.1263 19.0228 k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev): -5.4606 -5.4606 -5.4606 -5.3057 -5.3057 -0.5313 18.6775 18.6775 18.6775 21.9735 23.0236 k = 0.1667-0.8333 0.8333 ( 1567 PWs) bands (ev): -5.5831 -5.4864 -5.2291 -5.1926 -5.1394 3.9668 9.1271 11.7838 13.9903 18.1205 21.1378 k = 0.1667-0.1667 0.8333 ( 1567 PWs) bands (ev): -5.5831 -5.4864 -5.2291 -5.1926 -5.1394 3.9668 9.1271 11.7838 13.9903 18.1205 21.1378 k =-0.8333 0.1667-0.8333 ( 1567 PWs) bands (ev): -5.5831 -5.4864 -5.2291 -5.1926 -5.1394 3.9668 9.1271 11.7838 13.9903 18.1205 21.1378 k =-0.8333 0.8333-0.8333 ( 1537 PWs) bands (ev): -5.4643 -5.4280 -5.4280 -5.2996 -5.2996 0.0163 14.6858 18.1323 18.1323 21.2227 24.5778 k =-0.8333 0.8333-0.1667 ( 1567 PWs) bands (ev): -5.5831 -5.4864 -5.2291 -5.1926 -5.1394 3.9668 9.1271 11.7838 13.9903 18.1205 21.1378 k =-0.8333 1.5000-0.1667 ( 1566 PWs) bands (ev): -5.4679 -5.4229 -5.3204 -5.2755 -5.1545 4.2515 8.6381 11.3273 13.4142 21.1471 23.4011 k = 0.0000-0.6667 0.6667 ( 1568 PWs) bands (ev): -5.5248 -5.3505 -5.2969 -5.2713 -5.1977 4.2288 9.4888 9.7354 14.9797 18.7707 25.8908 k = 0.0000-0.0000 0.6667 ( 1580 PWs) bands (ev): -5.5982 -5.4805 -5.2080 -5.2080 -5.2032 2.3403 11.3110 14.2457 14.2457 18.1263 19.0228 k =-0.6667 0.6667 0.0000 ( 1568 PWs) bands (ev): -5.5248 -5.3505 -5.2969 -5.2713 -5.1977 4.2288 9.4888 9.7354 14.9797 18.7707 25.8908 k =-0.6667 1.3333 0.0000 ( 1568 PWs) bands (ev): -5.5248 -5.3505 -5.2969 -5.2713 -5.1977 4.2288 9.4888 9.7354 14.9797 18.7707 25.8908 k = 1.0000 0.0000 0.0000 ( 1588 PWs) bands (ev): -5.6435 -5.5497 -5.1687 -5.1174 -5.1174 4.7108 7.9423 13.3459 13.3459 17.1412 18.5775 k = 1.0000 0.6667 0.0000 ( 1578 PWs) bands (ev): -5.5232 -5.4825 -5.2612 -5.2269 -5.1174 4.7872 8.8513 11.2420 11.9567 20.5027 21.6979 k = 0.3333-1.0000 0.6667 ( 1564 PWs) bands (ev): -5.4951 -5.4439 -5.3346 -5.2126 -5.1985 2.9422 10.2221 12.0933 14.4348 20.9045 22.2100 k = 0.3333-0.3333 0.6667 ( 1567 PWs) bands (ev): -5.5009 -5.4215 -5.3765 -5.2372 -5.1516 3.3471 7.9384 14.0592 15.6365 19.4878 24.2062 k =-1.0000 0.3333-0.6667 ( 1564 PWs) bands (ev): -5.4951 -5.4439 -5.3346 -5.2126 -5.1985 2.9422 10.2221 12.0933 14.4348 20.9045 22.2100 k =-1.0000 1.0000-0.6667 ( 1551 PWs) bands (ev): -5.5067 -5.3793 -5.3793 -5.3572 -5.2718 0.1977 15.7758 16.6333 16.6333 20.3858 21.7407 k = 1.0000 0.6667-0.3333 ( 1564 PWs) bands (ev): -5.4951 -5.4439 -5.3346 -5.2126 -5.1985 2.9422 10.2221 12.0933 14.4348 20.9045 22.2100 k = 1.0000 1.3333-0.3333 ( 1564 PWs) bands (ev): -5.4951 -5.4439 -5.3346 -5.2126 -5.1985 2.9422 10.2221 12.0933 14.4348 20.9045 22.2100 k =-1.0000-0.6667-0.3333 ( 1564 PWs) bands (ev): -5.4951 -5.4439 -5.3346 -5.2126 -5.1985 2.9422 10.2221 12.0933 14.4348 20.9045 22.2100 k =-1.0000 0.0000-0.3333 ( 1578 PWs) bands (ev): -5.5232 -5.4825 -5.2612 -5.2269 -5.1174 4.7872 8.8513 11.2420 11.9567 20.5027 21.6979 k = 0.1667-0.8333 0.5000 ( 1566 PWs) bands (ev): -5.4679 -5.4229 -5.3204 -5.2755 -5.1545 4.2515 8.6381 11.3273 13.4142 21.1471 23.4011 k = 0.1667-0.1667 0.5000 ( 1560 PWs) bands (ev): -5.5174 -5.4097 -5.3507 -5.2982 -5.2004 1.4568 11.5439 15.5483 15.6198 19.8057 22.1360 k = 0.8333 0.5000-0.1667 ( 1566 PWs) bands (ev): -5.4679 -5.4229 -5.3204 -5.2755 -5.1545 4.2515 8.6381 11.3273 13.4142 21.1471 23.4011 k = 0.8333 1.1667-0.1667 ( 1567 PWs) bands (ev): -5.5831 -5.4864 -5.2291 -5.1926 -5.1394 3.9668 9.1271 11.7838 13.9903 18.1205 21.1378 k = 1.0000 0.0000-0.3333 ( 1578 PWs) bands (ev): -5.5232 -5.4825 -5.2612 -5.2269 -5.1174 4.7872 8.8513 11.2420 11.9567 20.5027 21.6979 k = 1.0000 0.6667-0.3333 ( 1564 PWs) bands (ev): -5.4951 -5.4439 -5.3346 -5.2126 -5.1985 2.9422 10.2221 12.0933 14.4348 20.9045 22.2100 k = 0.0000-0.3333-1.0000 ( 1578 PWs) bands (ev): -5.5232 -5.4825 -5.2612 -5.2269 -5.1174 4.7872 8.8513 11.2420 11.9567 20.5027 21.6979 k = 0.0000 0.3333-1.0000 ( 1578 PWs) bands (ev): -5.5232 -5.4825 -5.2612 -5.2269 -5.1174 4.7872 8.8513 11.2420 11.9567 20.5027 21.6979 k = 0.0000 0.3333-1.0000 ( 1578 PWs) bands (ev): -5.5232 -5.4825 -5.2612 -5.2269 -5.1174 4.7872 8.8513 11.2420 11.9567 20.5027 21.6979 k = 0.0000 1.0000-1.0000 ( 1588 PWs) bands (ev): -5.6435 -5.5497 -5.1687 -5.1174 -5.1174 4.7108 7.9423 13.3459 13.3459 17.1412 18.5775 the Fermi energy is 11.4862 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) 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, 2 beta functions with: l(1) = 2 l(2) = 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 : 6m 9.60s CPU 3m 5.24s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 190.5 secs av.it.: 9.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.511E-03 iter # 2 total cpu time : 196.2 secs av.it.: 11.0 thresh= 5.010E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.864E-02 iter # 3 total cpu time : 201.3 secs av.it.: 9.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.094E-05 iter # 4 total cpu time : 207.2 secs av.it.: 11.4 thresh= 3.308E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.736E-08 iter # 5 total cpu time : 213.4 secs av.it.: 11.2 thresh= 2.176E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.297E-10 iter # 6 total cpu time : 220.2 secs av.it.: 11.3 thresh= 1.515E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.104E-11 iter # 7 total cpu time : 227.9 secs av.it.: 10.1 thresh= 8.428E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.064E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 238.7 secs av.it.: 8.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.584E-05 iter # 2 total cpu time : 252.8 secs av.it.: 13.0 thresh= 3.980E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.805E-06 iter # 3 total cpu time : 265.5 secs av.it.: 12.3 thresh= 2.609E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.212E-10 iter # 4 total cpu time : 278.2 secs av.it.: 12.6 thresh= 2.052E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.081E-12 iter # 5 total cpu time : 290.3 secs av.it.: 11.9 thresh= 2.661E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.090E-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) = -1.218436 [THz] = -40.642635 [cm-1] freq ( 2) = -1.218436 [THz] = -40.642635 [cm-1] freq ( 3) = 2.051878 [THz] = 68.443274 [cm-1] ************************************************************************** Mode symmetry, C_4v (4mm) point group: freq ( 1 - 2) = -40.6 [cm-1] --> E G_5 D_5 freq ( 3 - 3) = 68.4 [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= 11 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry Exchange-correlation = PZ ( 1 1 0 0 0 0) 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, 2 beta functions with: l(1) = 2 l(2) = 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 0.27 Mb ( 1588, 11) NL pseudopotentials 0.19 Mb ( 1588, 8) 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 1.07 Mb ( 1588, 44) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.00 Mb ( 8, 11) The potential is recalculated from file : ./_ph0/pb.q_4/pb.save/charge-density.dat Starting wfc are 9 atomic + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap ethr = 7.14E-11, avg # of iterations = 15.8 total cpu time spent up to now is 57.5 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 11.4862 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) 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, 2 beta functions with: l(1) = 2 l(2) = 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 : 10m26.53s CPU 5m14.34s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 322.9 secs av.it.: 9.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.476E-04 iter # 2 total cpu time : 332.4 secs av.it.: 11.6 thresh= 1.864E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.444E-04 iter # 3 total cpu time : 341.0 secs av.it.: 10.3 thresh= 2.539E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.646E-06 iter # 4 total cpu time : 350.1 secs av.it.: 10.9 thresh= 1.909E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.062E-08 iter # 5 total cpu time : 360.7 secs av.it.: 10.9 thresh= 2.015E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.007E-10 iter # 6 total cpu time : 377.3 secs av.it.: 11.8 thresh= 1.004E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.659E-12 iter # 7 total cpu time : 391.9 secs av.it.: 11.1 thresh= 2.581E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.072E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 399.8 secs av.it.: 8.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.597E-05 iter # 2 total cpu time : 409.4 secs av.it.: 11.7 thresh= 7.481E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.165E-05 iter # 3 total cpu time : 418.4 secs av.it.: 11.2 thresh= 4.653E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.011E-09 iter # 4 total cpu time : 427.8 secs av.it.: 11.5 thresh= 3.179E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.553E-11 iter # 5 total cpu time : 436.7 secs av.it.: 10.8 thresh= 5.053E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.456E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 445.6 secs av.it.: 8.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.052E-04 iter # 2 total cpu time : 455.1 secs av.it.: 11.7 thresh= 1.433E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.116E-04 iter # 3 total cpu time : 463.9 secs av.it.: 10.5 thresh= 1.455E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.509E-08 iter # 4 total cpu time : 473.1 secs av.it.: 11.4 thresh= 2.347E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.258E-10 iter # 5 total cpu time : 482.2 secs av.it.: 11.2 thresh= 1.122E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.676E-12 iter # 6 total cpu time : 491.1 secs av.it.: 10.8 thresh= 1.917E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.943E-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) = 1.191717 [THz] = 39.751411 [cm-1] freq ( 2) = 1.393938 [THz] = 46.496763 [cm-1] freq ( 3) = 1.769940 [THz] = 59.038838 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: freq ( 1 - 1) = 39.8 [cm-1] --> B_1 D_3 S_3 freq ( 2 - 2) = 46.5 [cm-1] --> A_1 D_1 S_1 freq ( 3 - 3) = 59.0 [cm-1] --> B_2 D_4 S_4 init_run : 0.98s CPU 0.49s WALL ( 3 calls) electrons : 113.50s CPU 56.83s WALL ( 3 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 3 calls) potinit : 0.05s CPU 0.03s WALL ( 3 calls) Called by electrons: c_bands : 113.49s CPU 56.83s WALL ( 3 calls) v_of_rho : 0.05s CPU 0.02s WALL ( 4 calls) Called by c_bands: init_us_2 : 3.52s CPU 1.77s WALL ( 3891 calls) cegterg : 102.59s CPU 51.35s WALL ( 388 calls) Called by sum_band: Called by *egterg: h_psi : 90.55s CPU 45.33s WALL ( 6434 calls) g_psi : 0.66s CPU 0.32s WALL ( 5688 calls) cdiaghg : 3.26s CPU 1.62s WALL ( 6046 calls) Called by h_psi: add_vuspsi : 11.01s CPU 5.39s WALL ( 52150 calls) General routines calbec : 23.14s CPU 11.54s WALL ( 102172 calls) fft : 0.42s CPU 0.21s WALL ( 247 calls) ffts : 1.24s CPU 0.63s WALL ( 723 calls) fftw : 790.65s CPU 396.14s WALL ( 744014 calls) davcio : 2.71s CPU 1.85s WALL ( 16725 calls) Parallel routines fft_scatter : 37.34s CPU 18.90s WALL ( 744984 calls) PHONON : 16m18.84s CPU 8m11.21s WALL INITIALIZATION: phq_setup : 0.07s CPU 0.04s WALL ( 4 calls) phq_init : 3.54s CPU 1.79s WALL ( 4 calls) phq_init : 3.54s CPU 1.79s WALL ( 4 calls) init_vloc : 0.03s CPU 0.01s WALL ( 4 calls) init_us_1 : 0.41s CPU 0.21s WALL ( 4 calls) DYNAMICAL MATRIX: dynmat0 : 0.92s CPU 0.47s WALL ( 4 calls) phqscf : 859.35s CPU 431.34s WALL ( 4 calls) dynmatrix : 0.01s CPU 0.00s WALL ( 4 calls) phqscf : 859.35s CPU 431.34s WALL ( 4 calls) solve_linter : 857.79s CPU 430.54s WALL ( 8 calls) drhodv : 1.53s CPU 0.78s WALL ( 8 calls) dynmat0 : 0.92s CPU 0.47s WALL ( 4 calls) dynmat_us : 0.90s CPU 0.46s WALL ( 4 calls) d2ionq : 0.02s CPU 0.01s WALL ( 4 calls) dynmat_us : 0.90s CPU 0.46s WALL ( 4 calls) phqscf : 859.35s CPU 431.34s WALL ( 4 calls) solve_linter : 857.79s CPU 430.54s WALL ( 8 calls) solve_linter : 857.79s CPU 430.54s WALL ( 8 calls) dvqpsi_us : 16.58s CPU 8.32s WALL ( 585 calls) ortho : 2.72s CPU 1.36s WALL ( 3358 calls) cgsolve : 722.99s CPU 362.25s WALL ( 3358 calls) incdrhoscf : 58.78s CPU 29.51s WALL ( 3358 calls) vpsifft : 47.39s CPU 23.87s WALL ( 2773 calls) dv_of_drho : 0.37s CPU 0.19s WALL ( 67 calls) mix_pot : 0.28s CPU 0.18s WALL ( 47 calls) ef_shift : 0.06s CPU 0.04s WALL ( 6 calls) localdos : 0.41s CPU 0.20s WALL ( 1 calls) psymdvscf : 2.57s CPU 1.28s WALL ( 47 calls) dvqpsi_us : 16.58s CPU 8.32s WALL ( 585 calls) dvqpsi_us_on : 0.79s CPU 0.39s WALL ( 585 calls) cgsolve : 722.99s CPU 362.25s WALL ( 3358 calls) ch_psi : 711.57s CPU 356.55s WALL ( 45716 calls) ch_psi : 711.57s CPU 356.55s WALL ( 45716 calls) h_psiq : 677.61s CPU 339.53s WALL ( 45716 calls) last : 32.81s CPU 16.38s WALL ( 45716 calls) h_psiq : 677.61s CPU 339.53s WALL ( 45716 calls) firstfft : 312.55s CPU 156.11s WALL ( 282340 calls) secondfft : 310.23s CPU 156.05s WALL ( 282340 calls) add_vuspsi : 11.01s CPU 5.39s WALL ( 52150 calls) incdrhoscf : 58.78s CPU 29.51s WALL ( 3358 calls) General routines calbec : 23.14s CPU 11.54s WALL ( 102172 calls) fft : 0.42s CPU 0.21s WALL ( 247 calls) ffts : 1.24s CPU 0.63s WALL ( 723 calls) fftw : 790.65s CPU 396.14s WALL ( 744014 calls) davcio : 2.71s CPU 1.85s WALL ( 16725 calls) write_rec : 0.11s CPU 0.07s WALL ( 55 calls) PHONON : 16m18.84s CPU 8m11.21s WALL This run was terminated on: 12:22:19 1Mar2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=