Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 4:51 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 25 22 7 503 415 72 Max 26 23 8 507 426 74 Sum 913 805 253 18149 15089 2637 bravais-lattice index = 14 lattice parameter (alat) = 7.9029 a.u. unit-cell volume = 349.0170 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 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)= 7.902913 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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 S 6.00 32.06500 S( 1.00) Pb 14.00 207.20000 Pb( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 18149 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 15089 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 102, 28) NL pseudopotentials 0.05 Mb ( 51, 68) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 507) G-vector shells 0.00 Mb ( 173) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 102, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 68, 2, 28) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 19.99894, renormalised to 20.00000 Starting wfc are 26 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.0 secs per-process dynamical memory: 22.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.09E-04, avg # of iterations = 1.0 total cpu time spent up to now is 5.6 secs total energy = -155.93448651 Ry Harris-Foulkes estimate = -156.06549056 Ry estimated scf accuracy < 0.17774434 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-04, avg # of iterations = 2.0 total cpu time spent up to now is 6.9 secs total energy = -155.97490957 Ry Harris-Foulkes estimate = -156.06141967 Ry estimated scf accuracy < 0.17600758 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-04, avg # of iterations = 2.0 total cpu time spent up to now is 8.2 secs total energy = -156.01220130 Ry Harris-Foulkes estimate = -156.01241117 Ry estimated scf accuracy < 0.00107396 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-06, avg # of iterations = 4.2 total cpu time spent up to now is 10.2 secs total energy = -156.01260366 Ry Harris-Foulkes estimate = -156.01260770 Ry estimated scf accuracy < 0.00001884 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-08, avg # of iterations = 2.5 total cpu time spent up to now is 11.5 secs total energy = -156.01260642 Ry Harris-Foulkes estimate = -156.01260611 Ry estimated scf accuracy < 0.00000103 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 12.9 secs total energy = -156.01260670 Ry Harris-Foulkes estimate = -156.01260677 Ry estimated scf accuracy < 0.00000020 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-09, avg # of iterations = 1.0 total cpu time spent up to now is 14.0 secs total energy = -156.01260669 Ry Harris-Foulkes estimate = -156.01260671 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 2.0 total cpu time spent up to now is 15.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -9.4786 -9.4786 -9.4786 -9.4786 -6.9308 -6.9308 -6.9213 -6.9213 -6.9213 -6.9213 -4.9840 -4.9840 2.7481 2.7481 6.1913 6.1913 6.5582 6.5582 6.5582 6.5582 12.1837 12.1837 14.7220 14.7220 14.7220 14.7220 15.3750 15.3751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1901 PWs) bands (ev): -9.4791 -9.4791 -9.4756 -9.4756 -6.9288 -6.9288 -6.9237 -6.9237 -6.9171 -6.9171 -4.8121 -4.8121 2.1497 2.1497 6.3375 6.3375 6.6016 6.6016 6.9334 6.9334 11.3959 11.3959 13.1413 13.1413 13.5791 13.5791 15.4009 15.4010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1901 PWs) bands (ev): -9.4803 -9.4803 -9.4691 -9.4691 -6.9418 -6.9418 -6.9122 -6.9122 -6.9075 -6.9075 -4.3513 -4.3513 0.9827 0.9827 6.5674 6.5674 6.7211 6.7211 7.6805 7.6805 10.0716 10.0716 11.4506 11.4506 12.1705 12.1705 15.7833 15.7834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1898 PWs) bands (ev): -9.4814 -9.4814 -9.4640 -9.4640 -6.9529 -6.9529 -6.9026 -6.9026 -6.8996 -6.8996 -3.8511 -3.8511 0.0396 0.0396 6.8049 6.8049 6.8467 6.8467 8.3441 8.3441 9.0446 9.0446 10.4332 10.4332 11.3308 11.3308 16.9864 16.9864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1901 PWs) bands (ev): -9.4791 -9.4791 -9.4756 -9.4756 -6.9288 -6.9288 -6.9237 -6.9237 -6.9171 -6.9171 -4.8121 -4.8121 2.1497 2.1497 6.3375 6.3375 6.6016 6.6016 6.9334 6.9334 11.3959 11.3959 13.1413 13.1413 13.5791 13.5791 15.4009 15.4009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1908 PWs) bands (ev): -9.4779 -9.4779 -9.4767 -9.4767 -6.9316 -6.9316 -6.9273 -6.9273 -6.9140 -6.9140 -4.7487 -4.7487 2.1055 2.1055 6.0227 6.0227 6.3168 6.3168 7.4352 7.4352 10.9063 10.9063 13.2410 13.2410 14.1149 14.1149 14.3485 14.3485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1916 PWs) bands (ev): -9.4797 -9.4797 -9.4723 -9.4723 -6.9478 -6.9478 -6.9235 -6.9235 -6.9035 -6.9035 -4.3702 -4.3702 1.3454 1.3454 5.9485 5.9485 6.2416 6.2416 7.5797 7.5797 10.2415 10.2415 12.3753 12.3753 13.1973 13.1973 14.6401 14.6401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1906 PWs) bands (ev): -9.4813 -9.4813 -9.4675 -9.4675 -6.9604 -6.9604 -6.9160 -6.9160 -6.8971 -6.8971 -3.8541 -3.8541 0.4179 0.4179 6.0050 6.0050 6.2632 6.2632 7.3710 7.3710 10.0771 10.0771 11.5491 11.5491 12.3465 12.3465 15.5910 15.5910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 1892 PWs) bands (ev): -9.4815 -9.4815 -9.4659 -9.4659 -6.9610 -6.9610 -6.9110 -6.9110 -6.8991 -6.8991 -3.6513 -3.6513 0.0713 0.0713 5.6726 5.6726 6.5893 6.5893 7.7468 7.7468 9.6476 9.6476 11.0560 11.0560 12.2746 12.2746 16.9867 16.9867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1895 PWs) bands (ev): -9.4804 -9.4804 -9.4684 -9.4684 -6.9492 -6.9492 -6.9156 -6.9156 -6.9048 -6.9048 -4.0307 -4.0307 0.6346 0.6346 5.5372 5.5372 6.8991 6.8991 8.1968 8.1968 9.4337 9.4337 11.0660 11.0660 12.6777 12.6777 16.4190 16.4190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1907 PWs) bands (ev): -9.4792 -9.4792 -9.4728 -9.4728 -6.9340 -6.9340 -6.9230 -6.9230 -6.9117 -6.9117 -4.5361 -4.5361 1.5251 1.5251 5.8516 5.8516 6.8334 6.8334 7.6658 7.6658 10.3757 10.3757 11.9395 11.9395 13.1423 13.1423 15.9253 15.9253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1901 PWs) bands (ev): -9.4803 -9.4803 -9.4691 -9.4691 -6.9418 -6.9418 -6.9122 -6.9122 -6.9075 -6.9075 -4.3513 -4.3513 0.9827 0.9827 6.5674 6.5674 6.7211 6.7211 7.6805 7.6805 10.0716 10.0716 11.4506 11.4506 12.1705 12.1705 15.7833 15.7833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1916 PWs) bands (ev): -9.4797 -9.4797 -9.4723 -9.4723 -6.9478 -6.9478 -6.9235 -6.9235 -6.9035 -6.9035 -4.3702 -4.3702 1.3454 1.3454 5.9485 5.9485 6.2416 6.2416 7.5797 7.5797 10.2415 10.2415 12.3753 12.3753 13.1973 13.1973 14.6401 14.6401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 1912 PWs) bands (ev): -9.4823 -9.4823 -9.4725 -9.4725 -6.9802 -6.9802 -6.9274 -6.9274 -6.8886 -6.8886 -4.0878 -4.0878 1.4153 1.4153 5.4188 5.4188 5.7910 5.7910 6.3260 6.3260 11.3134 11.3134 13.2223 13.2223 13.3229 13.3229 14.2770 14.2770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1909 PWs) bands (ev): -9.4856 -9.4856 -9.4701 -9.4701 -7.0014 -7.0014 -6.9257 -6.9257 -6.8804 -6.8804 -3.6545 -3.6545 1.0153 1.0153 4.8610 4.8610 5.5370 5.5370 5.9457 5.9457 11.8450 11.8450 12.8782 12.8782 13.4958 13.4958 14.4643 14.4643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1897 PWs) bands (ev): -9.4849 -9.4849 -9.4688 -9.4688 -6.9966 -6.9966 -6.9217 -6.9217 -6.8861 -6.8861 -3.3921 -3.3921 0.5482 0.5482 4.2830 4.2830 5.8467 5.8467 6.5081 6.5081 11.2187 11.2187 12.4255 12.4255 13.4934 13.4934 15.4002 15.4002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1903 PWs) bands (ev): -9.4817 -9.4817 -9.4688 -9.4688 -6.9716 -6.9716 -6.9194 -6.9194 -6.8981 -6.8981 -3.5873 -3.5873 0.4423 0.4423 4.5223 4.5223 6.4471 6.4471 7.3988 7.3988 10.2335 10.2335 11.5431 11.5431 13.2034 13.2034 17.3244 17.3248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1895 PWs) bands (ev): -9.4804 -9.4804 -9.4684 -9.4684 -6.9492 -6.9492 -6.9156 -6.9156 -6.9048 -6.9048 -4.0307 -4.0307 0.6346 0.6346 5.5372 5.5372 6.8991 6.8991 8.1968 8.1968 9.4337 9.4337 11.0660 11.0660 12.6777 12.6777 16.4190 16.4192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1898 PWs) bands (ev): -9.4814 -9.4814 -9.4640 -9.4640 -6.9529 -6.9529 -6.9026 -6.9026 -6.8996 -6.8996 -3.8511 -3.8511 0.0396 0.0396 6.8049 6.8049 6.8467 6.8467 8.3441 8.3441 9.0446 9.0446 10.4332 10.4332 11.3308 11.3308 16.9864 16.9864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1906 PWs) bands (ev): -9.4813 -9.4813 -9.4675 -9.4675 -6.9604 -6.9604 -6.9160 -6.9160 -6.8971 -6.8971 -3.8541 -3.8541 0.4179 0.4179 6.0050 6.0050 6.2632 6.2632 7.3710 7.3710 10.0771 10.0771 11.5491 11.5491 12.3465 12.3465 15.5910 15.5910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 1909 PWs) bands (ev): -9.4856 -9.4856 -9.4701 -9.4701 -7.0014 -7.0014 -6.9257 -6.9257 -6.8804 -6.8804 -3.6545 -3.6545 1.0153 1.0153 4.8610 4.8610 5.5370 5.5370 5.9457 5.9457 11.8450 11.8450 12.8782 12.8782 13.4958 13.4958 14.4643 14.4643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1896 PWs) bands (ev): -9.4918 -9.4918 -9.4691 -9.4691 -7.0347 -7.0347 -6.9282 -6.9282 -6.8664 -6.8664 -3.3873 -3.3873 1.4600 1.4600 3.8319 3.8319 5.0784 5.0784 5.3912 5.3912 12.6440 12.6440 13.0145 13.0145 14.3464 14.3464 14.8818 14.8818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1898 PWs) bands (ev): -9.4911 -9.4911 -9.4688 -9.4688 -7.0320 -7.0320 -6.9264 -6.9264 -6.8694 -6.8694 -3.2657 -3.2657 1.2423 1.2423 3.5065 3.5065 5.2640 5.2640 5.6372 5.6372 12.3742 12.3742 13.1921 13.1921 14.3352 14.3352 14.6246 14.6246 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1897 PWs) bands (ev): -9.4849 -9.4849 -9.4688 -9.4688 -6.9966 -6.9966 -6.9217 -6.9217 -6.8861 -6.8861 -3.3921 -3.3921 0.5482 0.5482 4.2830 4.2830 5.8467 5.8467 6.5081 6.5081 11.2187 11.2187 12.4255 12.4255 13.4934 13.4934 15.4002 15.4002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1892 PWs) bands (ev): -9.4815 -9.4815 -9.4659 -9.4659 -6.9610 -6.9610 -6.9110 -6.9110 -6.8991 -6.8991 -3.6513 -3.6513 0.0713 0.0713 5.6726 5.6726 6.5893 6.5893 7.7468 7.7468 9.6476 9.6476 11.0560 11.0560 12.2746 12.2746 16.9867 16.9867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1916 PWs) bands (ev): -9.4797 -9.4797 -9.4723 -9.4723 -6.9478 -6.9478 -6.9235 -6.9235 -6.9035 -6.9035 -4.3702 -4.3702 1.3454 1.3454 5.9485 5.9485 6.2416 6.2416 7.5797 7.5797 10.2415 10.2415 12.3753 12.3753 13.1973 13.1973 14.6401 14.6401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1907 PWs) bands (ev): -9.4792 -9.4792 -9.4728 -9.4728 -6.9340 -6.9340 -6.9230 -6.9230 -6.9117 -6.9117 -4.5361 -4.5361 1.5251 1.5251 5.8516 5.8516 6.8334 6.8334 7.6658 7.6658 10.3757 10.3757 11.9395 11.9395 13.1423 13.1423 15.9253 15.9253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1903 PWs) bands (ev): -9.4813 -9.4813 -9.4705 -9.4705 -6.9683 -6.9683 -6.9226 -6.9226 -6.8955 -6.8955 -3.9466 -3.9466 0.8976 0.8976 5.2215 5.2215 6.1421 6.1421 7.1826 7.1826 10.5734 10.5734 12.0948 12.0948 13.0103 13.0103 15.2334 15.2334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 1893 PWs) bands (ev): -9.4828 -9.4828 -9.4687 -9.4687 -6.9821 -6.9821 -6.9171 -6.9171 -6.8946 -6.8946 -3.5260 -3.5260 0.4461 0.4461 4.8725 4.8725 5.4653 5.4653 7.5739 7.5739 10.2407 10.2407 12.2606 12.2606 13.0892 13.0892 16.1640 16.1640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1906 PWs) bands (ev): -9.4813 -9.4813 -9.4675 -9.4675 -6.9604 -6.9604 -6.9160 -6.9160 -6.8971 -6.8971 -3.8541 -3.8541 0.4179 0.4179 6.0050 6.0050 6.2632 6.2632 7.3710 7.3710 10.0771 10.0771 11.5491 11.5491 12.3465 12.3465 15.5910 15.5910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 1895 PWs) bands (ev): -9.4804 -9.4804 -9.4684 -9.4684 -6.9492 -6.9492 -6.9156 -6.9156 -6.9048 -6.9048 -4.0307 -4.0307 0.6346 0.6346 5.5372 5.5372 6.8991 6.8991 8.1968 8.1968 9.4337 9.4337 11.0660 11.0660 12.6777 12.6777 16.4190 16.4190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1903 PWs) bands (ev): -9.4813 -9.4813 -9.4705 -9.4705 -6.9683 -6.9683 -6.9226 -6.9226 -6.8955 -6.8955 -3.9466 -3.9466 0.8976 0.8976 5.2215 5.2215 6.1421 6.1421 7.1826 7.1826 10.5734 10.5734 12.0948 12.0948 13.0103 13.0103 15.2334 15.2334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 1909 PWs) bands (ev): -9.4856 -9.4856 -9.4701 -9.4701 -7.0014 -7.0014 -6.9257 -6.9257 -6.8804 -6.8804 -3.6545 -3.6545 1.0153 1.0153 4.8610 4.8610 5.5370 5.5370 5.9457 5.9457 11.8450 11.8450 12.8782 12.8782 13.4958 13.4958 14.4643 14.4643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1885 PWs) bands (ev): -9.4880 -9.4880 -9.4692 -9.4692 -7.0167 -7.0167 -6.9231 -6.9231 -6.8784 -6.8784 -3.3514 -3.3514 0.9696 0.9696 4.0397 4.0397 4.8338 4.8338 6.5667 6.5667 11.7526 11.7526 12.9435 12.9435 13.6854 13.6854 15.3151 15.3151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1899 PWs) bands (ev): -9.4860 -9.4860 -9.4691 -9.4691 -7.0073 -7.0073 -6.9168 -6.9168 -6.8888 -6.8888 -3.2888 -3.2888 0.7234 0.7234 4.0063 4.0063 4.7752 4.7752 7.4105 7.4105 10.7491 10.7491 13.0006 13.0006 13.5930 13.5930 16.1041 16.1041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1893 PWs) bands (ev): -9.4828 -9.4828 -9.4687 -9.4687 -6.9821 -6.9821 -6.9171 -6.9171 -6.8946 -6.8946 -3.5260 -3.5260 0.4461 0.4461 4.8725 4.8725 5.4653 5.4653 7.5739 7.5739 10.2407 10.2407 12.2606 12.2606 13.0892 13.0892 16.1640 16.1640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1892 PWs) bands (ev): -9.4815 -9.4815 -9.4659 -9.4659 -6.9610 -6.9610 -6.9110 -6.9110 -6.8991 -6.8991 -3.6513 -3.6513 0.0713 0.0713 5.6726 5.6726 6.5893 6.5893 7.7468 7.7468 9.6476 9.6476 11.0560 11.0560 12.2746 12.2746 16.9867 16.9867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1893 PWs) bands (ev): -9.4828 -9.4828 -9.4687 -9.4687 -6.9821 -6.9821 -6.9171 -6.9171 -6.8946 -6.8946 -3.5260 -3.5260 0.4461 0.4461 4.8725 4.8725 5.4653 5.4653 7.5739 7.5739 10.2407 10.2407 12.2606 12.2606 13.0892 13.0892 16.1640 16.1640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1885 PWs) bands (ev): -9.4880 -9.4880 -9.4692 -9.4692 -7.0167 -7.0167 -6.9231 -6.9231 -6.8784 -6.8784 -3.3514 -3.3514 0.9696 0.9696 4.0397 4.0397 4.8338 4.8338 6.5667 6.5667 11.7526 11.7526 12.9435 12.9435 13.6854 13.6854 15.3151 15.3151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 1898 PWs) bands (ev): -9.4911 -9.4911 -9.4688 -9.4688 -7.0320 -7.0320 -6.9264 -6.9264 -6.8694 -6.8694 -3.2657 -3.2657 1.2423 1.2423 3.5065 3.5065 5.2640 5.2640 5.6372 5.6372 12.3742 12.3742 13.1921 13.1921 14.3352 14.3352 14.6246 14.6246 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1897 PWs) bands (ev): -9.4849 -9.4849 -9.4688 -9.4688 -6.9966 -6.9966 -6.9217 -6.9217 -6.8861 -6.8861 -3.3921 -3.3921 0.5482 0.5482 4.2830 4.2830 5.8467 5.8467 6.5081 6.5081 11.2187 11.2187 12.4255 12.4255 13.4934 13.4934 15.4002 15.4002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1893 PWs) bands (ev): -9.4828 -9.4828 -9.4687 -9.4687 -6.9821 -6.9821 -6.9171 -6.9171 -6.8946 -6.8946 -3.5260 -3.5260 0.4461 0.4461 4.8725 4.8725 5.4653 5.4653 7.5739 7.5739 10.2407 10.2407 12.2606 12.2606 13.0892 13.0892 16.1640 16.1640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1903 PWs) bands (ev): -9.4817 -9.4817 -9.4688 -9.4688 -6.9716 -6.9716 -6.9194 -6.9194 -6.8981 -6.8981 -3.5873 -3.5873 0.4423 0.4423 4.5223 4.5223 6.4471 6.4471 7.3988 7.3988 10.2335 10.2335 11.5431 11.5431 13.2034 13.2034 17.3243 17.3243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1899 PWs) bands (ev): -9.4860 -9.4860 -9.4691 -9.4691 -7.0073 -7.0073 -6.9168 -6.9168 -6.8888 -6.8888 -3.2888 -3.2888 0.7234 0.7234 4.0063 4.0063 4.7752 4.7752 7.4105 7.4105 10.7491 10.7491 13.0006 13.0006 13.5930 13.5930 16.1041 16.1041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.7449 ev ! total energy = -156.01260670 Ry Harris-Foulkes estimate = -156.01260670 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -38.94718942 Ry hartree contribution = 31.87086103 Ry xc contribution = -37.38314758 Ry ewald contribution = -111.55313074 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file PbS.save init_run : 0.84s CPU 0.88s WALL ( 1 calls) electrons : 11.98s CPU 12.43s WALL ( 1 calls) Called by init_run: wfcinit : 0.35s CPU 0.37s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 9.64s CPU 10.00s WALL ( 9 calls) sum_band : 2.07s CPU 2.12s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.02s WALL ( 9 calls) newd : 0.26s CPU 0.27s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 836 calls) cegterg : 9.20s CPU 9.47s WALL ( 396 calls) Called by sum_band: sum_band:bec : 0.76s CPU 0.79s WALL ( 396 calls) addusdens : 0.11s CPU 0.12s WALL ( 9 calls) Called by *egterg: h_psi : 5.68s CPU 5.88s WALL ( 1352 calls) s_psi : 0.21s CPU 0.26s WALL ( 1352 calls) g_psi : 0.01s CPU 0.01s WALL ( 912 calls) cdiaghg : 3.06s CPU 2.97s WALL ( 1264 calls) cegterg:over : 0.17s CPU 0.23s WALL ( 912 calls) cegterg:upda : 0.13s CPU 0.16s WALL ( 912 calls) cegterg:last : 0.06s CPU 0.08s WALL ( 396 calls) cdiaghg:chol : 0.15s CPU 0.17s WALL ( 1264 calls) cdiaghg:inve : 0.03s CPU 0.04s WALL ( 1264 calls) cdiaghg:para : 0.19s CPU 0.21s WALL ( 2528 calls) Called by h_psi: h_psi:vloc : 5.04s CPU 5.27s WALL ( 1352 calls) h_psi:vnl : 0.63s CPU 0.60s WALL ( 1352 calls) add_vuspsi : 0.34s CPU 0.35s WALL ( 1352 calls) General routines calbec : 0.38s CPU 0.33s WALL ( 1748 calls) fft : 0.04s CPU 0.04s WALL ( 273 calls) ffts : 0.00s CPU 0.01s WALL ( 72 calls) fftw : 5.70s CPU 5.91s WALL ( 136396 calls) interpolate : 0.01s CPU 0.02s WALL ( 72 calls) Parallel routines fft_scatter : 2.89s CPU 3.01s WALL ( 136741 calls) PWSCF : 15.34s CPU 16.91s WALL This run was terminated on: 21: 5: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=