Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:53 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 36 10 1538 672 107 Max 63 37 12 1543 685 109 Sum 2249 1313 385 55429 24419 3895 bravais-lattice index = 14 lattice parameter (alat) = 9.3689 a.u. unit-cell volume = 561.9430 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.368884 celldm(2)= 1.000000 celldm(3)= 0.683327 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.683327 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.463428 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Pb 14.00 207.20000 Pb( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3416636 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3416636 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3416636 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3416636 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3416636 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3416636 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3416636 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3416636 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.2090611), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4181222), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.6271833), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.2090611), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.4181222), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.6271833), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.2090611), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.4181222), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.6271833), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.2090611), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.4181222), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.6271833), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.2090611), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.4181222), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.6271833), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.2090611), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.4181222), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.6271833), wk = 0.0457143 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.1428571), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.2857143), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.4285714), wk = 0.0457143 Dense grid: 55429 G-vectors FFT dimensions: ( 54, 54, 40) Smooth grid: 24419 G-vectors FFT dimensions: ( 45, 45, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 192, 62) NL pseudopotentials 0.18 Mb ( 96, 124) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1540) G-vector shells 0.01 Mb ( 761) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.73 Mb ( 192, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.23 Mb ( 124, 2, 62) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 51.99794, renormalised to 52.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 26.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 4.4 secs total energy = -398.33193947 Ry Harris-Foulkes estimate = -399.77577340 Ry estimated scf accuracy < 1.89298694 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 3.2 total cpu time spent up to now is 7.3 secs total energy = -398.86667055 Ry Harris-Foulkes estimate = -400.13224208 Ry estimated scf accuracy < 2.73479189 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 2.5 total cpu time spent up to now is 9.3 secs total energy = -399.06485069 Ry Harris-Foulkes estimate = -399.17679110 Ry estimated scf accuracy < 0.22065200 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-04, avg # of iterations = 4.0 total cpu time spent up to now is 12.8 secs total energy = -399.39290786 Ry Harris-Foulkes estimate = -399.47589652 Ry estimated scf accuracy < 0.33305322 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-04, avg # of iterations = 1.0 total cpu time spent up to now is 14.5 secs total energy = -399.35951067 Ry Harris-Foulkes estimate = -399.40168644 Ry estimated scf accuracy < 0.13873911 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-04, avg # of iterations = 2.0 total cpu time spent up to now is 16.7 secs total energy = -399.38472857 Ry Harris-Foulkes estimate = -399.38579389 Ry estimated scf accuracy < 0.00375545 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-06, avg # of iterations = 5.0 total cpu time spent up to now is 19.9 secs total energy = -399.38541424 Ry Harris-Foulkes estimate = -399.38554125 Ry estimated scf accuracy < 0.00057796 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 2.6 total cpu time spent up to now is 22.0 secs total energy = -399.38534668 Ry Harris-Foulkes estimate = -399.38543768 Ry estimated scf accuracy < 0.00022856 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-07, avg # of iterations = 3.0 total cpu time spent up to now is 24.5 secs total energy = -399.38541556 Ry Harris-Foulkes estimate = -399.38541631 Ry estimated scf accuracy < 0.00000209 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-09, avg # of iterations = 3.5 total cpu time spent up to now is 27.6 secs total energy = -399.38541718 Ry Harris-Foulkes estimate = -399.38541676 Ry estimated scf accuracy < 0.00000022 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-10, avg # of iterations = 3.7 total cpu time spent up to now is 30.7 secs total energy = -399.38541649 Ry Harris-Foulkes estimate = -399.38541746 Ry estimated scf accuracy < 0.00000274 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-10, avg # of iterations = 3.0 total cpu time spent up to now is 33.6 secs total energy = -399.38541671 Ry Harris-Foulkes estimate = -399.38541677 Ry estimated scf accuracy < 0.00000016 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 35.4 secs total energy = -399.38541671 Ry Harris-Foulkes estimate = -399.38541672 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-11, avg # of iterations = 4.0 total cpu time spent up to now is 38.4 secs total energy = -399.38541673 Ry Harris-Foulkes estimate = -399.38541674 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-11, avg # of iterations = 1.0 total cpu time spent up to now is 40.2 secs total energy = -399.38541673 Ry Harris-Foulkes estimate = -399.38541673 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-11, avg # of iterations = 3.0 total cpu time spent up to now is 42.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3065 PWs) bands (ev): -9.9804 -9.9804 -9.9727 -9.9727 -8.2726 -8.2726 -8.2082 -8.2082 -8.2082 -8.2082 -8.1226 -8.1226 -8.1045 -8.1045 -7.1684 -7.1684 -5.9438 -5.9438 -5.8489 -5.8489 -5.5555 -5.5555 -5.5316 -5.5316 -5.5119 -5.5119 -3.9299 -3.9299 0.3432 0.3432 4.8358 4.8358 4.9413 4.9413 5.2134 5.2134 6.3138 6.3138 6.6657 6.6657 6.6931 6.6931 7.7408 7.7408 7.8053 7.8053 7.8312 7.8312 7.8718 7.8718 7.9274 7.9274 8.4785 8.4785 12.8958 12.8958 13.8257 13.8257 14.5124 14.5124 17.5821 17.5821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0130 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2091 ( 3050 PWs) bands (ev): -9.8771 -9.8771 -9.8206 -9.8206 -8.7778 -8.7778 -8.7402 -8.7402 -8.1996 -8.1996 -7.7566 -7.7566 -7.6601 -7.6601 -7.1655 -7.1655 -5.8538 -5.8538 -5.6241 -5.6241 -5.5310 -5.5310 -5.5066 -5.5066 -5.3730 -5.3730 -4.0717 -4.0717 0.2454 0.2454 4.7553 4.7553 4.9369 4.9369 5.0894 5.0894 5.3624 5.3624 6.3982 6.3982 6.9974 6.9974 7.1835 7.1835 7.2407 7.2407 7.9026 7.9026 7.9033 7.9033 8.3470 8.3470 9.0179 9.0179 13.0380 13.0380 14.5315 14.5315 15.2230 15.2230 16.9173 16.9173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4181 ( 3062 PWs) bands (ev): -9.6209 -9.6209 -9.4758 -9.4758 -9.2616 -9.2616 -9.2282 -9.2282 -8.1379 -8.1379 -7.5174 -7.5174 -7.3819 -7.3819 -7.1992 -7.1992 -5.7542 -5.7542 -5.5239 -5.5239 -5.5115 -5.5115 -5.0383 -5.0383 -4.8924 -4.8924 -4.4888 -4.4888 0.1870 0.1870 3.0427 3.0427 4.9741 4.9741 5.1888 5.1888 5.6446 5.6446 6.2131 6.2131 6.3079 6.3079 6.5394 6.5394 6.6624 6.6624 7.8038 7.8038 7.8297 7.8297 7.9923 7.9923 10.6558 10.6558 13.1058 13.1058 15.9216 15.9216 16.2284 16.2284 17.0091 17.0091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6272 ( 3066 PWs) bands (ev): -9.5310 -9.5310 -9.5255 -9.5255 -9.3453 -9.3453 -9.2384 -9.2384 -7.8869 -7.8869 -7.5616 -7.5616 -7.2537 -7.2537 -7.2292 -7.2292 -5.5669 -5.5669 -5.4995 -5.4995 -5.4948 -5.4948 -5.1376 -5.1376 -4.5068 -4.5068 -4.4808 -4.4808 0.5732 0.5732 1.5587 1.5587 4.9178 4.9178 4.9638 4.9638 5.3886 5.3886 5.8503 5.8503 6.3357 6.3357 6.3394 6.3394 7.0379 7.0379 7.5162 7.5162 7.6393 7.6393 7.6637 7.6637 11.8921 11.8921 12.7083 12.7083 16.6823 16.6823 16.9595 16.9595 18.0658 18.0658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 3051 PWs) bands (ev): -9.9129 -9.9129 -9.8699 -9.8699 -8.7135 -8.7135 -8.4497 -8.4497 -8.1575 -8.1575 -8.1289 -8.1289 -7.7088 -7.7088 -7.1812 -7.1812 -5.8316 -5.8316 -5.8184 -5.8184 -5.5266 -5.5266 -5.5167 -5.5167 -5.4895 -5.4895 -4.0819 -4.0819 0.5824 0.5824 4.0174 4.0174 5.0875 5.0875 5.2616 5.2616 6.4045 6.4045 6.5106 6.5106 6.7385 6.7385 7.5942 7.5942 7.8257 7.8257 7.8501 7.8501 7.8636 7.8636 8.3230 8.3230 8.7812 8.7812 12.5493 12.5493 14.0810 14.0810 14.6501 14.6501 17.7257 17.7257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2091 ( 3057 PWs) bands (ev): -9.8134 -9.8134 -9.7242 -9.7242 -8.9520 -8.9520 -8.8352 -8.8352 -8.1780 -8.1780 -7.8311 -7.8311 -7.5509 -7.5509 -7.1747 -7.1747 -5.8014 -5.8014 -5.6385 -5.6385 -5.5440 -5.5440 -5.4731 -5.4731 -5.2952 -5.2952 -4.1615 -4.1615 0.5005 0.5005 3.8349 3.8349 4.6410 4.6410 5.3123 5.3123 5.7935 5.7935 6.4250 6.4250 6.8951 6.8951 7.2755 7.2755 7.3965 7.3965 7.8735 7.8735 7.9026 7.9026 8.2699 8.2699 9.5041 9.5041 12.7602 12.7602 14.7094 14.7094 15.3140 15.3140 17.0428 17.0428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4181 ( 3065 PWs) bands (ev): -9.6361 -9.6361 -9.5384 -9.5384 -9.2029 -9.2029 -9.1275 -9.1275 -8.1700 -8.1700 -7.6217 -7.6217 -7.3496 -7.3496 -7.1890 -7.1890 -5.7618 -5.7618 -5.5441 -5.5441 -5.4983 -5.4983 -5.2491 -5.2491 -4.8038 -4.8038 -4.3274 -4.3274 0.4392 0.4392 2.7870 2.7870 4.3232 4.3232 4.9605 4.9605 5.7447 5.7447 5.8877 5.8877 6.4653 6.4653 6.9615 6.9615 7.1855 7.1855 7.7848 7.7848 7.8936 7.8936 8.0583 8.0583 10.8904 10.8904 12.9739 12.9739 15.8074 15.8074 16.2555 16.2555 17.0253 17.0253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.6272 ( 3063 PWs) bands (ev): -9.6998 -9.6998 -9.6902 -9.6902 -9.0873 -9.0873 -8.9693 -8.9693 -7.9820 -7.9820 -7.6716 -7.6716 -7.2431 -7.2431 -7.2078 -7.2078 -5.6561 -5.6561 -5.5315 -5.5315 -5.4639 -5.4639 -5.3569 -5.3569 -4.3798 -4.3798 -4.2881 -4.2881 0.7493 0.7493 1.5699 1.5699 4.2252 4.2252 4.8046 4.8046 5.0527 5.0527 5.2796 5.2796 6.9962 6.9962 7.1573 7.1573 7.1979 7.1979 7.5898 7.5898 7.6158 7.6158 7.7752 7.7752 12.0333 12.0333 12.7354 12.7354 16.0475 16.0475 16.7907 16.7907 18.0254 18.0254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 3052 PWs) bands (ev): -9.7328 -9.7328 -9.6541 -9.6541 -9.0703 -9.0703 -8.8782 -8.8782 -8.1445 -8.1445 -8.1306 -8.1306 -7.4035 -7.4035 -7.2459 -7.2459 -5.7651 -5.7651 -5.7408 -5.7408 -5.5197 -5.5197 -5.5169 -5.5169 -5.1134 -5.1134 -4.5305 -4.5305 1.3446 1.3446 2.5689 2.5689 5.4882 5.4882 5.6954 5.6954 6.0534 6.0534 6.2815 6.2815 6.8114 6.8114 7.3330 7.3330 7.7950 7.7950 7.8139 7.8139 7.9733 7.9733 8.1114 8.1114 10.2748 10.2748 11.6348 11.6348 14.5751 14.5751 14.8235 14.8235 17.9958 17.9958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2091 ( 3062 PWs) bands (ev): -9.6321 -9.6321 -9.4996 -9.4996 -9.2547 -9.2547 -9.0720 -9.0720 -8.1381 -8.1381 -7.9731 -7.9731 -7.3751 -7.3751 -7.2165 -7.2165 -5.7342 -5.7342 -5.6627 -5.6627 -5.5500 -5.5500 -5.4843 -5.4843 -4.9406 -4.9406 -4.4779 -4.4779 1.2724 1.2724 2.4643 2.4643 4.6234 4.6234 5.0489 5.0489 6.3696 6.3696 6.6248 6.6248 6.7886 6.7886 7.2774 7.2774 7.4953 7.4953 7.7372 7.7372 7.9254 7.9254 8.0492 8.0492 10.7195 10.7195 11.9440 11.9440 15.1225 15.1225 15.4105 15.4105 17.2843 17.2843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4181 ( 3055 PWs) bands (ev): -9.6451 -9.6451 -9.6113 -9.6113 -9.0975 -9.0975 -9.0141 -9.0141 -8.1347 -8.1347 -7.8796 -7.8796 -7.2893 -7.2893 -7.1874 -7.1874 -5.7392 -5.7392 -5.5788 -5.5788 -5.5462 -5.5462 -5.4561 -5.4561 -4.5229 -4.5229 -4.3028 -4.3028 1.1372 1.1372 2.0560 2.0560 3.8853 3.8853 4.3456 4.3456 5.6733 5.6733 5.7627 5.7627 7.1519 7.1519 7.3229 7.3229 7.5582 7.5582 7.7577 7.7577 7.8547 7.8547 8.0914 8.0914 11.6259 11.6259 12.4802 12.4802 15.6556 15.6556 16.2268 16.2268 17.1669 17.1669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.6272 ( 3054 PWs) bands (ev): -9.8243 -9.8243 -9.8211 -9.8211 -8.7358 -8.7358 -8.6028 -8.6028 -8.1656 -8.1656 -7.9622 -7.9622 -7.2211 -7.2211 -7.1890 -7.1890 -5.7709 -5.7709 -5.6183 -5.6183 -5.5359 -5.5359 -5.4369 -5.4369 -4.1761 -4.1761 -4.1169 -4.1169 1.1781 1.1781 1.5152 1.5152 3.5221 3.5221 4.0412 4.0412 4.9675 4.9675 5.1033 5.1033 7.3082 7.3082 7.3366 7.3366 7.5798 7.5798 7.6645 7.6645 7.9924 7.9924 8.2092 8.2092 12.4012 12.4012 12.7060 12.7060 15.2763 15.2763 16.2531 16.2531 18.1070 18.1070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 3037 PWs) bands (ev): -9.9651 -9.9651 -9.6934 -9.6934 -9.0093 -9.0093 -8.2229 -8.2229 -8.1965 -8.1965 -8.1484 -8.1484 -7.6986 -7.6986 -7.2024 -7.2024 -5.8737 -5.8737 -5.7506 -5.7506 -5.5418 -5.5418 -5.5151 -5.5151 -5.3991 -5.3991 -4.2488 -4.2488 0.8570 0.8570 3.8102 3.8102 5.0261 5.0261 5.2703 5.2703 6.3143 6.3143 6.5206 6.5206 6.5567 6.5567 7.5412 7.5412 7.8032 7.8032 7.8265 7.8265 7.8501 7.8501 8.2235 8.2235 9.4264 9.4264 12.3152 12.3152 14.2951 14.2951 14.7784 14.7784 17.7829 17.7829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2091 ( 3049 PWs) bands (ev): -9.8457 -9.8457 -9.5595 -9.5595 -9.1802 -9.1802 -8.7714 -8.7714 -8.1556 -8.1556 -7.7903 -7.7903 -7.5703 -7.5703 -7.1919 -7.1919 -5.7759 -5.7759 -5.6466 -5.6466 -5.5400 -5.5400 -5.4587 -5.4587 -5.2706 -5.2706 -4.2789 -4.2789 0.7694 0.7694 3.3714 3.3714 4.9463 4.9463 5.2912 5.2912 5.6117 5.6117 6.3832 6.3832 6.7990 6.7990 7.2940 7.2940 7.4623 7.4623 7.8364 7.8364 7.9038 7.9038 8.2515 8.2515 9.9457 9.9457 12.5154 12.5154 14.8823 14.8823 15.4014 15.4014 17.1116 17.1116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4181 ( 3060 PWs) bands (ev): -9.6453 -9.6453 -9.5286 -9.5286 -9.2620 -9.2620 -9.0400 -9.0400 -8.1708 -8.1708 -7.6267 -7.6267 -7.3625 -7.3625 -7.1908 -7.1908 -5.7559 -5.7559 -5.5535 -5.5535 -5.4951 -5.4951 -5.2085 -5.2085 -4.9175 -4.9175 -4.2802 -4.2802 0.6427 0.6427 2.4375 2.4375 4.1636 4.1636 5.3550 5.3550 5.5233 5.5233 5.8878 5.8878 6.1952 6.1952 7.1134 7.1134 7.3957 7.3957 7.8324 7.8324 8.0080 8.0080 8.0469 8.0469 11.0623 11.0623 12.7432 12.7432 15.7525 15.7525 16.3306 16.3306 17.0577 17.0577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.6272 ( 3061 PWs) bands (ev): -9.8220 -9.8220 -9.5390 -9.5390 -9.2902 -9.2902 -8.6543 -8.6543 -8.1274 -8.1274 -7.6539 -7.6539 -7.2533 -7.2533 -7.1971 -7.1971 -5.7294 -5.7294 -5.5336 -5.5336 -5.4571 -5.4571 -5.3009 -5.3009 -4.5041 -4.5041 -4.1400 -4.1400 0.7472 0.7472 1.5441 1.5441 3.8347 3.8347 4.7210 4.7210 4.8567 4.8567 6.1099 6.1099 6.3254 6.3254 7.3089 7.3089 7.4761 7.4761 7.6556 7.6556 7.7253 7.7253 7.9378 7.9378 11.9800 11.9800 12.6674 12.6674 15.5888 15.5888 17.1100 17.1100 17.8555 17.8555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 3035 PWs) bands (ev): -9.8773 -9.8773 -9.6839 -9.6839 -8.9909 -8.9909 -8.5647 -8.5647 -8.1475 -8.1475 -8.1390 -8.1390 -7.4756 -7.4756 -7.2879 -7.2879 -5.8160 -5.8160 -5.7515 -5.7515 -5.5281 -5.5281 -5.5158 -5.5158 -5.1388 -5.1388 -4.6817 -4.6817 1.6563 1.6563 2.7958 2.7958 5.3856 5.3856 5.5827 5.5827 5.9556 5.9556 6.1137 6.1137 6.7809 6.7809 7.2233 7.2233 7.7889 7.7889 7.8045 7.8045 7.9113 7.9113 8.0376 8.0376 10.6051 10.6051 11.6521 11.6521 14.7092 14.7092 14.9166 14.9166 18.0051 18.0051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.2091 ( 3058 PWs) bands (ev): -9.7619 -9.7619 -9.5596 -9.5596 -9.1735 -9.1735 -8.8915 -8.8915 -8.0993 -8.0993 -7.9124 -7.9124 -7.4301 -7.4301 -7.2531 -7.2531 -5.7331 -5.7331 -5.6640 -5.6640 -5.5373 -5.5373 -5.4691 -5.4691 -5.0346 -5.0346 -4.6228 -4.6228 1.5148 1.5148 2.5033 2.5033 4.7939 4.7939 5.1223 5.1223 6.1716 6.1716 6.4368 6.4368 6.5997 6.5997 7.1842 7.1842 7.5186 7.5186 7.7288 7.7288 7.9401 7.9401 8.0982 8.0982 10.9188 10.9188 11.8626 11.8626 15.2328 15.2328 15.4651 15.4651 17.3947 17.3947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4181 ( 3060 PWs) bands (ev): -9.6316 -9.6316 -9.5771 -9.5771 -9.1919 -9.1919 -9.0576 -9.0576 -8.0443 -8.0443 -7.7856 -7.7856 -7.3168 -7.3168 -7.2102 -7.2102 -5.6954 -5.6954 -5.5714 -5.5714 -5.4975 -5.4975 -5.4032 -5.4032 -4.6922 -4.6922 -4.3938 -4.3938 1.1580 1.1580 1.7954 1.7954 4.2102 4.2102 4.8295 4.8295 5.4867 5.4867 5.6554 5.6554 6.9681 6.9681 7.4054 7.4054 7.5258 7.5258 7.8005 7.8005 7.9046 7.9046 8.0137 8.0137 11.5482 11.5482 12.1811 12.1811 15.8256 15.8256 16.3319 16.3319 17.2606 17.2606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.6272 ( 3060 PWs) bands (ev): -9.8242 -9.8242 -9.7006 -9.7006 -9.0374 -9.0374 -8.6799 -8.6799 -8.0557 -8.0557 -7.7779 -7.7779 -7.2369 -7.2369 -7.1985 -7.1985 -5.7131 -5.7131 -5.5420 -5.5420 -5.4768 -5.4768 -5.4310 -5.4310 -4.3426 -4.3426 -4.1420 -4.1420 0.8794 0.8794 1.2327 1.2327 3.9007 3.9007 4.5077 4.5077 4.8142 4.8142 5.3428 5.3428 7.2792 7.2792 7.4701 7.4701 7.6571 7.6571 7.7075 7.7075 7.7501 7.7501 8.1264 8.1264 11.9807 11.9807 12.2954 12.2954 15.5702 15.5702 16.6288 16.6288 17.9879 17.9879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 3046 PWs) bands (ev): -9.9454 -9.9454 -9.8652 -9.8652 -8.5846 -8.5846 -8.2389 -8.2389 -8.2288 -8.2288 -8.1522 -8.1522 -7.5731 -7.5731 -7.4271 -7.4271 -5.8647 -5.8647 -5.8137 -5.8137 -5.5309 -5.5309 -5.5207 -5.5207 -5.1225 -5.1225 -4.9638 -4.9638 2.4028 2.4028 2.9870 2.9870 5.0895 5.0895 5.4321 5.4321 5.7653 5.7653 5.9064 5.9064 6.7739 6.7739 6.9489 6.9489 7.7814 7.7814 7.7869 7.7869 7.9020 7.9020 7.9482 7.9482 11.1848 11.1848 11.5649 11.5649 14.9346 14.9346 15.0183 15.0183 18.1846 18.1846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.2091 ( 3049 PWs) bands (ev): -9.8243 -9.8243 -9.7481 -9.7481 -8.9117 -8.9117 -8.7935 -8.7935 -7.9778 -7.9778 -7.8177 -7.8177 -7.5115 -7.5115 -7.3653 -7.3653 -5.7217 -5.7217 -5.6785 -5.6785 -5.4987 -5.4987 -5.4470 -5.4470 -5.1180 -5.1180 -4.9308 -4.9308 2.0444 2.0444 2.4381 2.4381 5.0395 5.0395 5.3406 5.3406 5.9215 5.9215 6.2217 6.2217 6.3332 6.3332 6.6828 6.6828 7.6943 7.6943 7.8444 7.8444 7.9060 7.9060 8.0420 8.0420 11.3169 11.3169 11.6525 11.6525 15.4136 15.4136 15.5076 15.5076 17.7925 17.7925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4181 ( 3076 PWs) bands (ev): -9.5806 -9.5806 -9.5345 -9.5345 -9.2792 -9.2792 -9.1934 -9.1934 -7.8350 -7.8350 -7.6940 -7.6940 -7.3524 -7.3524 -7.2737 -7.2737 -5.5963 -5.5963 -5.5644 -5.5644 -5.4138 -5.4138 -5.2555 -5.2555 -4.9219 -4.9219 -4.6746 -4.6746 1.2423 1.2423 1.4433 1.4433 4.8860 4.8860 5.2571 5.2571 5.3505 5.3505 5.8494 5.8494 6.4036 6.4036 7.1519 7.1519 7.6842 7.6842 7.8282 7.8282 7.8816 7.8816 8.0094 8.0094 11.4946 11.4946 11.7072 11.7072 16.1267 16.1267 16.3861 16.3861 17.5848 17.5848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.6272 ( 3082 PWs) bands (ev): -9.7045 -9.7045 -9.5563 -9.5563 -9.2769 -9.2769 -9.0358 -9.0358 -7.7769 -7.7769 -7.6603 -7.6603 -7.2568 -7.2568 -7.2284 -7.2284 -5.5289 -5.5289 -5.5129 -5.5129 -5.4421 -5.4421 -5.3011 -5.3011 -4.5124 -4.5124 -4.3372 -4.3372 0.6229 0.6229 0.7616 0.7616 4.4041 4.4041 4.5376 4.5376 5.2420 5.2420 6.3227 6.3227 6.5545 6.5545 7.5078 7.5078 7.6991 7.6991 7.7240 7.7240 7.8467 7.8467 7.8591 7.8591 11.5109 11.5109 11.6293 11.6293 16.1734 16.1734 16.8052 16.8052 17.8391 17.8391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.4196 ev ! total energy = -399.38541673 Ry Harris-Foulkes estimate = -399.38541673 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -101.66920070 Ry hartree contribution = 89.74833590 Ry xc contribution = -94.69285759 Ry ewald contribution = -292.77169252 Ry smearing contrib. (-TS) = -0.00000182 Ry convergence has been achieved in 16 iterations Writing output data file PbO2.save init_run : 0.83s CPU 0.89s WALL ( 1 calls) electrons : 39.30s CPU 40.12s WALL ( 1 calls) Called by init_run: wfcinit : 0.64s CPU 0.67s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 33.18s CPU 33.88s WALL ( 16 calls) sum_band : 5.33s CPU 5.42s WALL ( 16 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.06s CPU 0.06s WALL ( 17 calls) newd : 0.66s CPU 0.68s WALL ( 17 calls) mix_rho : 0.04s CPU 0.05s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 792 calls) cegterg : 32.18s CPU 32.73s WALL ( 384 calls) Called by sum_band: sum_band:bec : 0.94s CPU 0.96s WALL ( 384 calls) addusdens : 0.39s CPU 0.40s WALL ( 16 calls) Called by *egterg: h_psi : 18.88s CPU 19.20s WALL ( 1485 calls) s_psi : 1.03s CPU 1.07s WALL ( 1485 calls) g_psi : 0.02s CPU 0.04s WALL ( 1077 calls) cdiaghg : 9.75s CPU 9.91s WALL ( 1461 calls) cegterg:over : 1.01s CPU 1.02s WALL ( 1077 calls) cegterg:upda : 0.77s CPU 0.76s WALL ( 1077 calls) cegterg:last : 0.37s CPU 0.31s WALL ( 384 calls) cdiaghg:chol : 0.63s CPU 0.57s WALL ( 1461 calls) cdiaghg:inve : 0.30s CPU 0.36s WALL ( 1461 calls) cdiaghg:para : 0.59s CPU 0.61s WALL ( 2922 calls) Called by h_psi: h_psi:vloc : 16.16s CPU 16.40s WALL ( 1485 calls) h_psi:vnl : 2.64s CPU 2.74s WALL ( 1485 calls) add_vuspsi : 1.30s CPU 1.33s WALL ( 1485 calls) General routines calbec : 1.76s CPU 1.85s WALL ( 1869 calls) fft : 0.12s CPU 0.15s WALL ( 511 calls) ffts : 0.04s CPU 0.02s WALL ( 132 calls) fftw : 17.93s CPU 18.22s WALL ( 295928 calls) interpolate : 0.08s CPU 0.06s WALL ( 132 calls) Parallel routines fft_scatter : 7.56s CPU 7.76s WALL ( 296571 calls) PWSCF : 42.42s CPU 44.44s WALL This run was terminated on: 20:56:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=