Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:33 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 107 67 18 4593 2247 326 Max 108 68 19 4595 2284 330 Sum 7771 4827 1327 330801 162749 23585 bravais-lattice index = 14 lattice parameter (alat) = 17.5861 a.u. unit-cell volume = 3405.9603 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 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)= 17.586127 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.593602 celldm(5)= -0.593602 celldm(6)= 0.187205 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.187205 0.982321 0.000000 ) a(3) = ( -0.593602 -0.491160 0.637493 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.190574 0.784322 ) b(2) = ( 0.000000 1.017997 0.784322 ) b(3) = ( 0.000000 0.000000 1.568644 ) PseudoPot. # 1 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 PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) Br 7.00 79.90400 Br( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.4063977 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.4911605 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.4063977 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.4911605 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3921610), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7843220), wk = 0.0277778 k( 4) = ( 0.0000000 0.3393324 0.2614407), wk = 0.0555556 k( 5) = ( 0.0000000 0.3393324 0.6536017), wk = 0.0555556 k( 6) = ( 0.0000000 0.3393324 -0.5228813), wk = 0.0555556 k( 7) = ( 0.0000000 0.3393324 -0.1307203), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0635246 0.2614407), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0635246 0.6536017), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0635246 -0.5228813), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0635246 -0.1307203), wk = 0.0555556 k( 12) = ( 0.3333333 0.2758078 0.5228813), wk = 0.0555556 k( 13) = ( 0.3333333 0.2758078 0.9150423), wk = 0.0555556 k( 14) = ( 0.3333333 0.2758078 -0.2614407), wk = 0.0555556 k( 15) = ( 0.3333333 0.2758078 0.1307203), wk = 0.0555556 k( 16) = ( 0.3333333 -0.4028570 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.4028570 0.3921610), wk = 0.1111111 k( 18) = ( 0.3333333 -0.4028570 -0.7843220), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0555556 k( 12) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 330801 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 162749 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.42 Mb ( 566, 164) NL pseudopotentials 1.31 Mb ( 283, 304) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.04 Mb ( 4595) G-vector shells 0.02 Mb ( 2214) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.67 Mb ( 566, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.52 Mb ( 304, 2, 164) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 135.99562, renormalised to 136.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 12.1 secs per-process dynamical memory: 89.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.15E-04, avg # of iterations = 1.0 total cpu time spent up to now is 50.5 secs total energy = -878.07604499 Ry Harris-Foulkes estimate = -879.04014293 Ry estimated scf accuracy < 1.19042813 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-04, avg # of iterations = 4.0 total cpu time spent up to now is 78.0 secs total energy = -877.31434521 Ry Harris-Foulkes estimate = -880.96037027 Ry estimated scf accuracy < 14.72607130 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-04, avg # of iterations = 4.1 total cpu time spent up to now is 106.5 secs total energy = -878.23046118 Ry Harris-Foulkes estimate = -879.00205451 Ry estimated scf accuracy < 5.98392905 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-04, avg # of iterations = 2.0 total cpu time spent up to now is 125.9 secs total energy = -878.83908499 Ry Harris-Foulkes estimate = -878.90170982 Ry estimated scf accuracy < 0.82217583 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 144.1 secs total energy = -878.81327255 Ry Harris-Foulkes estimate = -878.84936849 Ry estimated scf accuracy < 0.52271407 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-04, avg # of iterations = 1.0 total cpu time spent up to now is 162.3 secs total energy = -878.79625796 Ry Harris-Foulkes estimate = -878.82021568 Ry estimated scf accuracy < 0.28157299 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 1.0 total cpu time spent up to now is 180.5 secs total energy = -878.79562978 Ry Harris-Foulkes estimate = -878.80320573 Ry estimated scf accuracy < 0.05070999 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-05, avg # of iterations = 2.0 total cpu time spent up to now is 199.7 secs total energy = -878.79953189 Ry Harris-Foulkes estimate = -878.80182096 Ry estimated scf accuracy < 0.02826950 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 1.0 total cpu time spent up to now is 217.9 secs total energy = -878.80052983 Ry Harris-Foulkes estimate = -878.80063724 Ry estimated scf accuracy < 0.00027226 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 3.1 total cpu time spent up to now is 241.0 secs total energy = -878.80037830 Ry Harris-Foulkes estimate = -878.80087908 Ry estimated scf accuracy < 0.00539728 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 2.0 total cpu time spent up to now is 260.8 secs total energy = -878.80060812 Ry Harris-Foulkes estimate = -878.80060915 Ry estimated scf accuracy < 0.00001242 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 280.3 secs total energy = -878.80060806 Ry Harris-Foulkes estimate = -878.80060912 Ry estimated scf accuracy < 0.00000511 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-09, avg # of iterations = 2.0 total cpu time spent up to now is 299.5 secs total energy = -878.80060853 Ry Harris-Foulkes estimate = -878.80060928 Ry estimated scf accuracy < 0.00000896 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-09, avg # of iterations = 1.0 total cpu time spent up to now is 317.8 secs total energy = -878.80060888 Ry Harris-Foulkes estimate = -878.80060889 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 3.0 total cpu time spent up to now is 341.6 secs total energy = -878.80060889 Ry Harris-Foulkes estimate = -878.80060889 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-11, avg # of iterations = 1.0 total cpu time spent up to now is 359.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20287 PWs) bands (ev): -14.2122 -14.2122 -14.2056 -14.2056 -14.2050 -14.2050 -14.2007 -14.2007 -14.1947 -14.1947 -14.1904 -14.1904 -14.1868 -14.1868 -14.1809 -14.1809 -11.7313 -11.7313 -11.7295 -11.7295 -11.7009 -11.7009 -11.6765 -11.6765 -11.6713 -11.6713 -11.6628 -11.6628 -11.6565 -11.6565 -11.6464 -11.6464 -11.6385 -11.6385 -11.6163 -11.6163 -11.6138 -11.6138 -11.5961 -11.5961 -11.0044 -11.0044 -10.5906 -10.5906 -10.3581 -10.3581 -10.3226 -10.3226 -10.2913 -10.2913 -10.2822 -10.2822 -10.1981 -10.1981 -10.1675 -10.1675 -10.1367 -10.1367 -10.0667 -10.0667 -8.6095 -8.6095 -8.5807 -8.5807 -4.1852 -4.1852 -3.9210 -3.9210 -3.9180 -3.9180 -3.7072 -3.7072 -0.2378 -0.2378 -0.2119 -0.2119 0.1555 0.1555 0.2356 0.2356 0.4983 0.4983 0.7609 0.7609 0.9261 0.9261 0.9506 0.9506 1.0262 1.0262 1.2297 1.2297 1.5052 1.5052 1.5209 1.5209 1.6490 1.6490 1.6962 1.6962 1.6990 1.6990 1.7740 1.7740 1.8653 1.8653 1.9296 1.9296 1.9883 1.9883 2.0248 2.0248 2.0867 2.0867 2.1629 2.1629 2.2259 2.2259 2.2290 2.2290 2.3154 2.3154 2.3201 2.3201 2.3677 2.3677 2.4069 2.4069 2.4097 2.4097 2.7082 2.7082 3.0205 3.0205 3.1285 3.1285 3.1317 3.1317 3.2899 3.2899 3.3127 3.3127 3.3634 3.3634 5.4273 5.4273 5.7141 5.7141 6.1629 6.1629 6.8662 6.8662 6.8930 6.8930 7.2399 7.2399 7.6265 7.6265 7.7601 7.7601 7.8284 7.8284 8.6271 8.6272 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7815 0.7815 0.7374 0.7374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3922 ( 20327 PWs) bands (ev): -14.2098 -14.2098 -14.2068 -14.2068 -14.2053 -14.2053 -14.2018 -14.2018 -14.1932 -14.1932 -14.1910 -14.1910 -14.1858 -14.1858 -14.1827 -14.1827 -11.7290 -11.7290 -11.7136 -11.7136 -11.7072 -11.7072 -11.6840 -11.6840 -11.6730 -11.6730 -11.6653 -11.6653 -11.6578 -11.6578 -11.6498 -11.6498 -11.6258 -11.6258 -11.6183 -11.6183 -11.6106 -11.6106 -11.6020 -11.6020 -10.9252 -10.9252 -10.6969 -10.6969 -10.4070 -10.4070 -10.3765 -10.3765 -10.2348 -10.2348 -10.2123 -10.2123 -10.1908 -10.1908 -10.1808 -10.1808 -10.1551 -10.1551 -10.0546 -10.0546 -8.6003 -8.6003 -8.5850 -8.5850 -4.1886 -4.1886 -4.0806 -4.0806 -3.7406 -3.7406 -3.6144 -3.6144 -0.2192 -0.2192 -0.0919 -0.0919 0.2436 0.2436 0.3796 0.3796 0.4266 0.4266 0.6336 0.6336 0.6724 0.6724 0.7122 0.7122 1.0328 1.0328 1.0824 1.0824 1.2740 1.2740 1.3838 1.3838 1.4760 1.4760 1.6748 1.6748 1.6957 1.6957 1.8587 1.8587 1.8822 1.8822 1.9633 1.9633 2.0010 2.0010 2.0698 2.0698 2.0915 2.0915 2.1274 2.1274 2.2643 2.2643 2.2953 2.2953 2.3753 2.3753 2.4040 2.4040 2.4218 2.4218 2.5480 2.5480 2.6095 2.6095 2.6151 2.6151 3.0999 3.0999 3.1341 3.1341 3.2278 3.2278 3.2492 3.2492 3.2871 3.2871 3.3466 3.3466 5.7129 5.7129 5.9486 5.9486 6.1133 6.1133 6.7436 6.7436 7.1655 7.1655 7.3767 7.3767 7.5401 7.5401 7.7204 7.7204 7.8659 7.8659 8.4186 8.4186 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9669 0.9669 0.7026 0.7026 0.0024 0.0024 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7843 ( 20354 PWs) bands (ev): -14.2083 -14.2083 -14.2066 -14.2066 -14.2055 -14.2055 -14.2038 -14.2038 -14.1914 -14.1914 -14.1887 -14.1887 -14.1874 -14.1874 -14.1848 -14.1848 -11.7223 -11.7223 -11.7210 -11.7210 -11.6914 -11.6914 -11.6881 -11.6881 -11.6695 -11.6695 -11.6685 -11.6685 -11.6635 -11.6635 -11.6608 -11.6608 -11.6176 -11.6176 -11.6159 -11.6159 -11.6085 -11.6085 -11.6064 -11.6064 -10.7955 -10.7955 -10.7678 -10.7678 -10.5181 -10.5181 -10.4361 -10.4361 -10.2518 -10.2518 -10.1691 -10.1691 -10.1645 -10.1645 -10.1536 -10.1536 -10.1109 -10.1109 -10.0829 -10.0829 -8.5912 -8.5912 -8.5887 -8.5887 -4.2116 -4.2116 -4.2058 -4.2058 -3.5230 -3.5230 -3.5029 -3.5029 -0.2250 -0.2250 -0.1623 -0.1623 -0.0661 -0.0661 0.2440 0.2440 0.4436 0.4436 0.5486 0.5486 0.6966 0.6966 0.7040 0.7040 0.8181 0.8181 1.0958 1.0958 1.3686 1.3686 1.5330 1.5330 1.6160 1.6160 1.6608 1.6608 1.7010 1.7010 1.7135 1.7135 1.7272 1.7272 1.9185 1.9185 1.9941 1.9941 2.0022 2.0022 2.0638 2.0638 2.2132 2.2132 2.2427 2.2427 2.4286 2.4286 2.4388 2.4388 2.5304 2.5304 2.5855 2.5855 2.6530 2.6530 2.6792 2.6792 2.8415 2.8415 3.0591 3.0591 3.0935 3.0935 3.1282 3.1282 3.2573 3.2573 3.2653 3.2653 3.3588 3.3588 5.7824 5.7824 5.8734 5.8734 6.1071 6.1071 6.4659 6.4659 7.2467 7.2467 7.3400 7.3400 7.5891 7.5891 7.7536 7.7536 8.3122 8.3122 8.3977 8.3977 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.9790 0.9790 0.7852 0.7852 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3393 0.2614 ( 20337 PWs) bands (ev): -14.2103 -14.2103 -14.2066 -14.2066 -14.2047 -14.2047 -14.2021 -14.2021 -14.1937 -14.1937 -14.1913 -14.1913 -14.1854 -14.1854 -14.1824 -14.1824 -11.7290 -11.7290 -11.7126 -11.7126 -11.7097 -11.7097 -11.6841 -11.6841 -11.6753 -11.6753 -11.6636 -11.6636 -11.6564 -11.6564 -11.6464 -11.6464 -11.6277 -11.6277 -11.6200 -11.6200 -11.6106 -11.6106 -11.6019 -11.6019 -10.9192 -10.9192 -10.7191 -10.7191 -10.3733 -10.3733 -10.3480 -10.3480 -10.2788 -10.2788 -10.2526 -10.2526 -10.1929 -10.1929 -10.1785 -10.1785 -10.1083 -10.1083 -10.0607 -10.0607 -8.5994 -8.5994 -8.5852 -8.5852 -4.1596 -4.1596 -4.0412 -4.0412 -3.7885 -3.7885 -3.6696 -3.6696 -0.1502 -0.1502 -0.0253 -0.0253 0.2303 0.2303 0.3070 0.3070 0.4995 0.4995 0.5355 0.5355 0.6593 0.6593 0.7560 0.7560 0.9620 0.9620 1.1553 1.1553 1.3221 1.3221 1.3874 1.3874 1.5131 1.5131 1.5982 1.5982 1.6642 1.6642 1.7528 1.7528 1.8806 1.8806 1.9366 1.9366 1.9773 1.9773 2.0480 2.0480 2.1111 2.1111 2.1322 2.1322 2.1789 2.1789 2.2852 2.2852 2.3659 2.3659 2.4314 2.4314 2.4643 2.4643 2.5866 2.5866 2.7345 2.7345 2.7893 2.7893 3.1217 3.1217 3.1469 3.1469 3.1843 3.1843 3.2147 3.2147 3.2621 3.2621 3.3090 3.3090 5.7463 5.7463 5.9010 5.9010 6.1634 6.1634 6.8010 6.8010 7.0858 7.0858 7.3377 7.3377 7.5332 7.5332 7.7213 7.7213 7.8989 7.8989 8.2633 8.2633 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8546 0.8546 0.4794 0.4794 0.0555 0.0555 0.0063 0.0063 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3393 0.6536 ( 20343 PWs) bands (ev): -14.2093 -14.2093 -14.2066 -14.2066 -14.2045 -14.2045 -14.2036 -14.2036 -14.1926 -14.1926 -14.1905 -14.1905 -14.1858 -14.1858 -14.1837 -14.1837 -11.7245 -11.7245 -11.7187 -11.7187 -11.6984 -11.6984 -11.6884 -11.6884 -11.6712 -11.6712 -11.6690 -11.6690 -11.6575 -11.6575 -11.6534 -11.6534 -11.6211 -11.6211 -11.6195 -11.6195 -11.6080 -11.6080 -11.6055 -11.6055 -10.8307 -10.8307 -10.7766 -10.7766 -10.4579 -10.4579 -10.3969 -10.3969 -10.2809 -10.2809 -10.2049 -10.2049 -10.1692 -10.1692 -10.1446 -10.1446 -10.0959 -10.0959 -10.0851 -10.0851 -8.5923 -8.5923 -8.5887 -8.5887 -4.1830 -4.1830 -4.1437 -4.1437 -3.6323 -3.6323 -3.5868 -3.5868 -0.1535 -0.1535 0.0276 0.0276 0.1092 0.1092 0.1418 0.1418 0.4397 0.4397 0.4786 0.4786 0.6545 0.6545 0.7980 0.7980 0.8935 0.8935 1.0928 1.0928 1.1499 1.1499 1.3698 1.3698 1.4880 1.4880 1.6356 1.6356 1.7055 1.7055 1.7955 1.7955 1.8857 1.8857 1.9531 1.9531 2.0027 2.0027 2.0643 2.0643 2.1487 2.1487 2.2232 2.2232 2.2596 2.2596 2.3138 2.3138 2.4085 2.4085 2.4869 2.4869 2.5477 2.5477 2.6100 2.6100 2.7601 2.7601 2.8510 2.8510 3.0687 3.0687 3.0974 3.0974 3.1824 3.1824 3.2091 3.2091 3.2698 3.2698 3.2899 3.2899 5.7746 5.7746 5.8785 5.8785 6.2268 6.2268 6.5423 6.5423 7.2365 7.2365 7.3475 7.3475 7.5954 7.5954 7.7130 7.7130 8.1002 8.1002 8.3383 8.3383 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.9722 0.9722 0.0637 0.0637 0.0095 0.0095 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3393-0.5229 ( 20342 PWs) bands (ev): -14.2089 -14.2089 -14.2074 -14.2074 -14.2046 -14.2046 -14.2030 -14.2030 -14.1928 -14.1928 -14.1912 -14.1912 -14.1851 -14.1851 -14.1836 -14.1836 -11.7219 -11.7219 -11.7211 -11.7211 -11.6958 -11.6958 -11.6941 -11.6941 -11.6717 -11.6717 -11.6704 -11.6704 -11.6526 -11.6526 -11.6515 -11.6515 -11.6224 -11.6224 -11.6207 -11.6207 -11.6078 -11.6078 -11.6058 -11.6058 -10.8260 -10.8260 -10.8055 -10.8055 -10.4117 -10.4117 -10.3878 -10.3878 -10.2690 -10.2690 -10.2276 -10.2276 -10.1759 -10.1759 -10.1649 -10.1649 -10.0981 -10.0981 -10.0731 -10.0731 -8.5916 -8.5916 -8.5905 -8.5905 -4.1448 -4.1448 -4.1397 -4.1397 -3.6563 -3.6563 -3.6482 -3.6482 -0.0364 -0.0364 0.0220 0.0220 0.1240 0.1240 0.1942 0.1942 0.4021 0.4021 0.4677 0.4677 0.7464 0.7464 0.8095 0.8095 0.8787 0.8787 0.9740 0.9740 1.2558 1.2558 1.3103 1.3103 1.5173 1.5173 1.5989 1.5989 1.7003 1.7003 1.7769 1.7769 1.9110 1.9110 1.9367 1.9367 2.0002 2.0002 2.0541 2.0541 2.1214 2.1214 2.2021 2.2021 2.2323 2.2323 2.3137 2.3137 2.3914 2.3914 2.4502 2.4502 2.5290 2.5290 2.5689 2.5689 2.7949 2.7949 2.8478 2.8478 3.0850 3.0850 3.1173 3.1173 3.1727 3.1727 3.2235 3.2235 3.2712 3.2712 3.2917 3.2917 5.8295 5.8295 5.8680 5.8680 6.3833 6.3833 6.4740 6.4740 7.2686 7.2686 7.3134 7.3134 7.6287 7.6287 7.6771 7.6771 8.0969 8.0969 8.1648 8.1648 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9886 0.9886 0.8902 0.8902 0.1213 0.1213 0.0033 0.0033 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3393-0.1307 ( 20325 PWs) bands (ev): -14.2110 -14.2110 -14.2059 -14.2059 -14.2048 -14.2048 -14.2019 -14.2019 -14.1940 -14.1940 -14.1909 -14.1909 -14.1860 -14.1860 -14.1819 -14.1819 -11.7310 -11.7310 -11.7169 -11.7169 -11.7072 -11.7072 -11.6804 -11.6804 -11.6738 -11.6738 -11.6616 -11.6616 -11.6591 -11.6591 -11.6480 -11.6480 -11.6296 -11.6296 -11.6188 -11.6188 -11.6114 -11.6114 -11.6001 -11.6001 -10.9458 -10.9458 -10.6751 -10.6751 -10.3854 -10.3854 -10.3440 -10.3440 -10.2928 -10.2928 -10.2577 -10.2577 -10.1783 -10.1783 -10.1706 -10.1706 -10.1185 -10.1185 -10.0605 -10.0605 -8.6022 -8.6022 -8.5832 -8.5832 -4.1773 -4.1773 -4.0121 -4.0121 -3.8206 -3.8206 -3.6581 -3.6581 -0.2124 -0.2124 -0.1141 -0.1141 0.1922 0.1922 0.3805 0.3805 0.4834 0.4834 0.6185 0.6185 0.6836 0.6836 0.7537 0.7537 1.0263 1.0263 1.2043 1.2043 1.3228 1.3228 1.3963 1.3963 1.5239 1.5239 1.6317 1.6317 1.7107 1.7107 1.7651 1.7651 1.8595 1.8595 1.9346 1.9346 1.9942 1.9942 2.0298 2.0298 2.0859 2.0859 2.1474 2.1474 2.2184 2.2184 2.2656 2.2656 2.3525 2.3525 2.4198 2.4198 2.4496 2.4496 2.6209 2.6209 2.6608 2.6608 2.7404 2.7404 3.1196 3.1196 3.1395 3.1395 3.1856 3.1856 3.1974 3.1974 3.2784 3.2784 3.3157 3.3157 5.6524 5.6524 5.8749 5.8749 6.0875 6.0875 6.8650 6.8650 7.0221 7.0221 7.2938 7.2938 7.5562 7.5562 7.7317 7.7317 7.8468 7.8468 8.3964 8.3964 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8723 0.8723 0.6133 0.6133 0.0507 0.0507 0.0220 0.0220 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0635 0.2614 ( 20337 PWs) bands (ev): -14.2103 -14.2103 -14.2066 -14.2066 -14.2047 -14.2047 -14.2021 -14.2021 -14.1937 -14.1937 -14.1913 -14.1913 -14.1854 -14.1854 -14.1824 -14.1824 -11.7290 -11.7290 -11.7126 -11.7126 -11.7097 -11.7097 -11.6841 -11.6841 -11.6753 -11.6753 -11.6636 -11.6636 -11.6564 -11.6564 -11.6464 -11.6464 -11.6277 -11.6277 -11.6200 -11.6200 -11.6106 -11.6106 -11.6019 -11.6019 -10.9192 -10.9192 -10.7191 -10.7191 -10.3734 -10.3734 -10.3480 -10.3480 -10.2788 -10.2788 -10.2526 -10.2526 -10.1929 -10.1929 -10.1785 -10.1785 -10.1083 -10.1083 -10.0607 -10.0607 -8.5994 -8.5994 -8.5852 -8.5852 -4.1596 -4.1596 -4.0412 -4.0412 -3.7885 -3.7885 -3.6696 -3.6696 -0.1502 -0.1502 -0.0253 -0.0253 0.2303 0.2303 0.3070 0.3070 0.4995 0.4995 0.5355 0.5355 0.6593 0.6593 0.7560 0.7560 0.9621 0.9621 1.1553 1.1553 1.3221 1.3221 1.3874 1.3874 1.5131 1.5131 1.5982 1.5982 1.6642 1.6642 1.7528 1.7528 1.8806 1.8806 1.9366 1.9366 1.9773 1.9773 2.0480 2.0480 2.1110 2.1110 2.1322 2.1322 2.1789 2.1789 2.2852 2.2852 2.3659 2.3659 2.4314 2.4314 2.4643 2.4643 2.5866 2.5866 2.7345 2.7345 2.7894 2.7894 3.1217 3.1217 3.1469 3.1469 3.1843 3.1843 3.2147 3.2147 3.2621 3.2621 3.3090 3.3090 5.7463 5.7463 5.9010 5.9010 6.1634 6.1634 6.8010 6.8010 7.0858 7.0858 7.3377 7.3377 7.5332 7.5332 7.7213 7.7213 7.8989 7.8989 8.2633 8.2633 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8545 0.8545 0.4794 0.4794 0.0555 0.0555 0.0063 0.0063 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0635 0.6536 ( 20343 PWs) bands (ev): -14.2093 -14.2093 -14.2066 -14.2066 -14.2045 -14.2045 -14.2036 -14.2036 -14.1926 -14.1926 -14.1905 -14.1905 -14.1858 -14.1858 -14.1837 -14.1837 -11.7245 -11.7245 -11.7187 -11.7187 -11.6984 -11.6984 -11.6884 -11.6884 -11.6712 -11.6712 -11.6690 -11.6690 -11.6575 -11.6575 -11.6534 -11.6534 -11.6211 -11.6211 -11.6195 -11.6195 -11.6080 -11.6080 -11.6055 -11.6055 -10.8307 -10.8307 -10.7766 -10.7766 -10.4579 -10.4579 -10.3969 -10.3969 -10.2809 -10.2809 -10.2049 -10.2049 -10.1692 -10.1692 -10.1446 -10.1446 -10.0959 -10.0959 -10.0851 -10.0851 -8.5923 -8.5923 -8.5887 -8.5887 -4.1830 -4.1830 -4.1437 -4.1437 -3.6323 -3.6323 -3.5868 -3.5868 -0.1535 -0.1535 0.0276 0.0276 0.1092 0.1092 0.1418 0.1418 0.4397 0.4397 0.4786 0.4786 0.6545 0.6545 0.7980 0.7980 0.8935 0.8935 1.0928 1.0928 1.1499 1.1499 1.3698 1.3698 1.4880 1.4880 1.6356 1.6356 1.7055 1.7055 1.7955 1.7955 1.8857 1.8857 1.9531 1.9531 2.0027 2.0027 2.0643 2.0643 2.1487 2.1487 2.2232 2.2232 2.2596 2.2596 2.3138 2.3138 2.4085 2.4085 2.4869 2.4869 2.5477 2.5477 2.6100 2.6100 2.7602 2.7602 2.8510 2.8510 3.0687 3.0687 3.0974 3.0974 3.1824 3.1824 3.2091 3.2091 3.2698 3.2698 3.2899 3.2899 5.7746 5.7746 5.8785 5.8785 6.2268 6.2268 6.5423 6.5423 7.2365 7.2365 7.3475 7.3475 7.5954 7.5954 7.7130 7.7130 8.1002 8.1002 8.3383 8.3383 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.9722 0.9722 0.0637 0.0637 0.0095 0.0095 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0635-0.5229 ( 20342 PWs) bands (ev): -14.2089 -14.2089 -14.2074 -14.2074 -14.2046 -14.2046 -14.2030 -14.2030 -14.1928 -14.1928 -14.1912 -14.1912 -14.1851 -14.1851 -14.1836 -14.1836 -11.7219 -11.7219 -11.7211 -11.7211 -11.6958 -11.6958 -11.6941 -11.6941 -11.6717 -11.6717 -11.6704 -11.6704 -11.6526 -11.6526 -11.6515 -11.6515 -11.6224 -11.6224 -11.6207 -11.6207 -11.6078 -11.6078 -11.6058 -11.6058 -10.8260 -10.8260 -10.8055 -10.8055 -10.4117 -10.4117 -10.3878 -10.3878 -10.2690 -10.2690 -10.2276 -10.2276 -10.1759 -10.1759 -10.1649 -10.1649 -10.0981 -10.0981 -10.0731 -10.0731 -8.5916 -8.5916 -8.5905 -8.5905 -4.1448 -4.1448 -4.1397 -4.1397 -3.6563 -3.6563 -3.6482 -3.6482 -0.0364 -0.0364 0.0220 0.0220 0.1240 0.1240 0.1941 0.1941 0.4021 0.4021 0.4677 0.4677 0.7464 0.7464 0.8095 0.8095 0.8788 0.8788 0.9740 0.9740 1.2559 1.2559 1.3103 1.3103 1.5173 1.5173 1.5989 1.5989 1.7003 1.7003 1.7769 1.7769 1.9110 1.9110 1.9367 1.9367 2.0002 2.0002 2.0541 2.0541 2.1214 2.1214 2.2021 2.2021 2.2323 2.2323 2.3137 2.3137 2.3914 2.3914 2.4502 2.4502 2.5290 2.5290 2.5688 2.5688 2.7949 2.7949 2.8478 2.8478 3.0850 3.0850 3.1173 3.1173 3.1727 3.1727 3.2235 3.2235 3.2712 3.2712 3.2917 3.2917 5.8295 5.8295 5.8680 5.8680 6.3833 6.3833 6.4740 6.4740 7.2686 7.2686 7.3134 7.3134 7.6287 7.6287 7.6771 7.6771 8.0969 8.0969 8.1648 8.1648 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9886 0.9886 0.8901 0.8901 0.1213 0.1213 0.0033 0.0033 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0635-0.1307 ( 20325 PWs) bands (ev): -14.2110 -14.2110 -14.2059 -14.2059 -14.2048 -14.2048 -14.2019 -14.2019 -14.1940 -14.1940 -14.1909 -14.1909 -14.1860 -14.1860 -14.1819 -14.1819 -11.7310 -11.7310 -11.7169 -11.7169 -11.7072 -11.7072 -11.6804 -11.6804 -11.6738 -11.6738 -11.6616 -11.6616 -11.6591 -11.6591 -11.6480 -11.6480 -11.6296 -11.6296 -11.6188 -11.6188 -11.6114 -11.6114 -11.6001 -11.6001 -10.9458 -10.9458 -10.6751 -10.6751 -10.3854 -10.3854 -10.3440 -10.3440 -10.2928 -10.2928 -10.2577 -10.2577 -10.1783 -10.1783 -10.1707 -10.1707 -10.1185 -10.1185 -10.0605 -10.0605 -8.6022 -8.6022 -8.5832 -8.5832 -4.1773 -4.1773 -4.0121 -4.0121 -3.8206 -3.8206 -3.6581 -3.6581 -0.2124 -0.2124 -0.1141 -0.1141 0.1922 0.1922 0.3805 0.3805 0.4834 0.4834 0.6185 0.6185 0.6836 0.6836 0.7537 0.7537 1.0263 1.0263 1.2044 1.2044 1.3228 1.3228 1.3963 1.3963 1.5240 1.5240 1.6317 1.6317 1.7107 1.7107 1.7651 1.7651 1.8595 1.8595 1.9346 1.9346 1.9942 1.9942 2.0298 2.0298 2.0859 2.0859 2.1473 2.1473 2.2184 2.2184 2.2655 2.2655 2.3525 2.3525 2.4198 2.4198 2.4496 2.4496 2.6209 2.6209 2.6608 2.6608 2.7405 2.7405 3.1196 3.1196 3.1395 3.1395 3.1856 3.1856 3.1975 3.1975 3.2784 3.2784 3.3157 3.3157 5.6524 5.6524 5.8749 5.8749 6.0875 6.0875 6.8650 6.8650 7.0221 7.0221 7.2938 7.2938 7.5562 7.5562 7.7317 7.7317 7.8468 7.8468 8.3963 8.3964 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8723 0.8723 0.6132 0.6132 0.0507 0.0507 0.0219 0.0219 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2758 0.5229 ( 20336 PWs) bands (ev): -14.2085 -14.2085 -14.2075 -14.2075 -14.2054 -14.2054 -14.2026 -14.2026 -14.1923 -14.1923 -14.1905 -14.1905 -14.1859 -14.1859 -14.1838 -14.1838 -11.7263 -11.7263 -11.7165 -11.7165 -11.6988 -11.6988 -11.6875 -11.6875 -11.6714 -11.6714 -11.6678 -11.6678 -11.6588 -11.6588 -11.6548 -11.6548 -11.6217 -11.6217 -11.6177 -11.6177 -11.6093 -11.6093 -11.6045 -11.6045 -10.8393 -10.8393 -10.7538 -10.7538 -10.4804 -10.4804 -10.3999 -10.3999 -10.2853 -10.2853 -10.1962 -10.1962 -10.1648 -10.1648 -10.1369 -10.1369 -10.0966 -10.0966 -10.0905 -10.0905 -8.5929 -8.5929 -8.5876 -8.5876 -4.1975 -4.1975 -4.1455 -4.1455 -3.6243 -3.6243 -3.5601 -3.5601 -0.2171 -0.2171 0.0409 0.0409 0.1032 0.1032 0.1258 0.1258 0.4609 0.4609 0.4985 0.4985 0.5936 0.5936 0.8075 0.8075 0.9044 0.9044 1.0653 1.0653 1.1324 1.1324 1.4202 1.4202 1.5394 1.5394 1.6726 1.6726 1.7055 1.7055 1.7806 1.7806 1.8425 1.8425 1.9253 1.9253 1.9978 1.9978 2.0678 2.0678 2.1694 2.1694 2.2405 2.2405 2.2651 2.2651 2.3158 2.3158 2.4152 2.4152 2.5254 2.5254 2.5526 2.5526 2.6414 2.6414 2.7275 2.7275 2.8464 2.8464 3.0502 3.0502 3.1011 3.1011 3.1859 3.1859 3.2041 3.2041 3.2642 3.2642 3.2918 3.2918 5.7469 5.7469 5.8886 5.8886 6.1479 6.1479 6.5781 6.5781 7.2237 7.2237 7.3535 7.3535 7.5811 7.5811 7.7280 7.7280 8.1035 8.1035 8.4019 8.4019 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9639 0.9639 0.0498 0.0498 0.0136 0.0136 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2758 0.9150 ( 20349 PWs) bands (ev): -14.2081 -14.2081 -14.2072 -14.2072 -14.2055 -14.2055 -14.2034 -14.2034 -14.1916 -14.1916 -14.1896 -14.1896 -14.1866 -14.1866 -14.1845 -14.1845 -11.7236 -11.7236 -11.7196 -11.7196 -11.6920 -11.6920 -11.6895 -11.6895 -11.6702 -11.6702 -11.6692 -11.6692 -11.6605 -11.6605 -11.6595 -11.6595 -11.6188 -11.6188 -11.6165 -11.6165 -11.6086 -11.6086 -11.6060 -11.6060 -10.7948 -10.7948 -10.7799 -10.7799 -10.4964 -10.4964 -10.4426 -10.4426 -10.2462 -10.2462 -10.1804 -10.1804 -10.1668 -10.1668 -10.1469 -10.1469 -10.1035 -10.1035 -10.0911 -10.0911 -8.5903 -8.5903 -8.5898 -8.5898 -4.2054 -4.2054 -4.1923 -4.1923 -3.5415 -3.5415 -3.5290 -3.5290 -0.1942 -0.1942 -0.1248 -0.1248 0.0181 0.0181 0.1380 0.1380 0.4960 0.4960 0.5470 0.5470 0.6093 0.6093 0.7807 0.7807 0.8298 0.8298 1.0106 1.0106 1.3231 1.3231 1.4807 1.4807 1.5684 1.5684 1.6502 1.6502 1.6786 1.6786 1.8147 1.8147 1.8449 1.8449 1.9135 1.9135 1.9722 1.9722 2.0425 2.0425 2.1339 2.1339 2.2418 2.2418 2.2854 2.2854 2.3722 2.3722 2.4176 2.4176 2.5244 2.5244 2.5564 2.5564 2.6052 2.6052 2.6708 2.6708 2.7897 2.7897 3.0761 3.0761 3.0911 3.0911 3.1812 3.1812 3.2354 3.2354 3.2836 3.2836 3.3192 3.3192 5.7856 5.7856 5.8586 5.8586 6.1963 6.1963 6.4457 6.4457 7.2550 7.2550 7.3244 7.3244 7.6235 7.6235 7.7210 7.7210 8.2937 8.2937 8.4012 8.4012 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9941 0.9941 0.9823 0.9823 0.0688 0.0688 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2758-0.2614 ( 20315 PWs) bands (ev): -14.2110 -14.2110 -14.2061 -14.2061 -14.2053 -14.2053 -14.2013 -14.2013 -14.1940 -14.1940 -14.1910 -14.1910 -14.1861 -14.1861 -14.1818 -14.1818 -11.7321 -11.7321 -11.7185 -11.7185 -11.7046 -11.7046 -11.6803 -11.6803 -11.6723 -11.6723 -11.6641 -11.6641 -11.6563 -11.6563 -11.6494 -11.6494 -11.6309 -11.6309 -11.6179 -11.6179 -11.6121 -11.6121 -11.5994 -11.5994 -10.9263 -10.9263 -10.6634 -10.6634 -10.4242 -10.4242 -10.3688 -10.3688 -10.3250 -10.3250 -10.2847 -10.2847 -10.1482 -10.1482 -10.1278 -10.1278 -10.0934 -10.0934 -10.0696 -10.0696 -8.6000 -8.6000 -8.5816 -8.5816 -4.1875 -4.1875 -3.9975 -3.9975 -3.8210 -3.8210 -3.6293 -3.6293 -0.2889 -0.2889 -0.1366 -0.1366 0.1648 0.1648 0.3657 0.3657 0.5167 0.5167 0.5925 0.5925 0.6455 0.6455 0.7099 0.7099 0.9766 0.9766 1.0848 1.0848 1.2364 1.2364 1.4745 1.4745 1.5568 1.5568 1.6322 1.6322 1.6723 1.6723 1.7806 1.7806 1.8481 1.8481 1.8838 1.8838 1.9539 1.9539 2.0596 2.0596 2.1368 2.1368 2.2497 2.2497 2.2864 2.2864 2.3745 2.3745 2.4337 2.4337 2.4809 2.4809 2.5960 2.5960 2.6775 2.6775 2.7554 2.7554 2.8121 2.8121 3.0531 3.0531 3.1156 3.1156 3.1298 3.1298 3.2072 3.2072 3.2258 3.2258 3.2754 3.2754 5.5960 5.5960 5.8515 5.8515 5.9916 5.9916 6.8325 6.8325 6.9889 6.9889 7.2934 7.2934 7.5691 7.5691 7.7387 7.7387 7.7941 7.7941 8.4482 8.4482 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9017 0.9017 0.7635 0.7635 0.0108 0.0108 0.0028 0.0028 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2758 0.1307 ( 20341 PWs) bands (ev): -14.2119 -14.2119 -14.2057 -14.2057 -14.2052 -14.2052 -14.2009 -14.2009 -14.1945 -14.1945 -14.1907 -14.1907 -14.1866 -14.1866 -14.1812 -14.1812 -11.7326 -11.7326 -11.7254 -11.7254 -11.7011 -11.7011 -11.6779 -11.6779 -11.6720 -11.6720 -11.6634 -11.6634 -11.6545 -11.6545 -11.6492 -11.6492 -11.6357 -11.6357 -11.6169 -11.6169 -11.6133 -11.6133 -11.5972 -11.5972 -10.9513 -10.9513 -10.6153 -10.6153 -10.3945 -10.3945 -10.3837 -10.3837 -10.3400 -10.3400 -10.3236 -10.3236 -10.1461 -10.1461 -10.1143 -10.1143 -10.0883 -10.0883 -10.0700 -10.0700 -8.6025 -8.6025 -8.5794 -8.5794 -4.1882 -4.1882 -3.9322 -3.9322 -3.8847 -3.8847 -3.6517 -3.6517 -0.3211 -0.3211 -0.2574 -0.2574 0.0989 0.0989 0.4163 0.4163 0.5355 0.5355 0.6048 0.6048 0.7038 0.7038 0.8734 0.8734 0.9686 0.9686 1.0662 1.0662 1.3263 1.3263 1.4613 1.4613 1.4969 1.4969 1.6552 1.6552 1.7339 1.7339 1.7773 1.7773 1.8733 1.8733 1.9080 1.9080 2.0004 2.0004 2.0356 2.0356 2.1324 2.1324 2.2248 2.2248 2.2814 2.2814 2.3663 2.3663 2.3880 2.3880 2.5421 2.5421 2.5963 2.5963 2.6377 2.6377 2.7277 2.7277 2.8035 2.8035 3.0623 3.0623 3.1170 3.1170 3.1238 3.1238 3.1973 3.1973 3.2480 3.2480 3.2681 3.2681 5.4766 5.4766 5.7631 5.7631 5.9628 5.9628 6.8516 6.8516 6.9226 6.9226 7.2346 7.2346 7.6238 7.6238 7.7191 7.7191 7.7796 7.7796 8.5178 8.5178 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.8927 0.8927 0.8339 0.8339 0.0221 0.0221 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4029-0.0000 ( 20345 PWs) bands (ev): -14.2095 -14.2095 -14.2061 -14.2061 -14.2043 -14.2043 -14.2041 -14.2041 -14.1925 -14.1925 -14.1901 -14.1901 -14.1862 -14.1862 -14.1837 -14.1837 -11.7248 -11.7248 -11.7183 -11.7183 -11.6999 -11.6999 -11.6861 -11.6861 -11.6718 -11.6718 -11.6674 -11.6674 -11.6599 -11.6599 -11.6540 -11.6540 -11.6208 -11.6208 -11.6187 -11.6187 -11.6082 -11.6082 -11.6051 -11.6051 -10.8718 -10.8718 -10.7347 -10.7347 -10.4399 -10.4399 -10.4176 -10.4176 -10.2336 -10.2336 -10.2031 -10.2031 -10.1729 -10.1729 -10.1597 -10.1597 -10.1471 -10.1471 -10.0617 -10.0617 -8.5957 -8.5957 -8.5869 -8.5869 -4.1978 -4.1978 -4.1465 -4.1465 -3.6362 -3.6362 -3.5638 -3.5638 -0.2161 -0.2161 -0.0759 -0.0759 0.1266 0.1266 0.3078 0.3078 0.3212 0.3212 0.6482 0.6482 0.6994 0.6994 0.8624 0.8624 0.8806 0.8806 0.9599 0.9599 1.2804 1.2804 1.3875 1.3875 1.4630 1.4630 1.6545 1.6545 1.6990 1.6990 1.8293 1.8293 1.8977 1.8977 1.9695 1.9695 2.0276 2.0276 2.0420 2.0420 2.0817 2.0817 2.1960 2.1960 2.2586 2.2586 2.3590 2.3590 2.4114 2.4114 2.4415 2.4415 2.4843 2.4843 2.5705 2.5705 2.6071 2.6071 2.7111 2.7111 3.0902 3.0902 3.1388 3.1388 3.1881 3.1881 3.2623 3.2623 3.2752 3.2752 3.3530 3.3530 5.7733 5.7733 5.8818 5.8818 6.2631 6.2631 6.5083 6.5083 7.2413 7.2413 7.3770 7.3770 7.6233 7.6233 7.6574 7.6574 8.0693 8.0693 8.4044 8.4044 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9834 0.9834 0.6264 0.6264 0.0428 0.0428 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4029 0.3922 ( 20326 PWs) bands (ev): -14.2092 -14.2092 -14.2073 -14.2073 -14.2046 -14.2046 -14.2025 -14.2025 -14.1931 -14.1931 -14.1915 -14.1915 -14.1850 -14.1850 -14.1831 -14.1831 -11.7263 -11.7263 -11.7160 -11.7160 -11.7024 -11.7024 -11.6898 -11.6898 -11.6738 -11.6738 -11.6677 -11.6677 -11.6526 -11.6526 -11.6484 -11.6484 -11.6251 -11.6251 -11.6209 -11.6209 -11.6091 -11.6091 -11.6043 -11.6043 -10.8400 -10.8400 -10.7935 -10.7935 -10.4009 -10.4009 -10.3539 -10.3539 -10.3326 -10.3326 -10.2278 -10.2278 -10.1684 -10.1684 -10.1623 -10.1623 -10.0943 -10.0943 -10.0635 -10.0635 -8.5928 -8.5928 -8.5885 -8.5885 -4.1536 -4.1536 -4.0779 -4.0779 -3.7352 -3.7352 -3.6490 -3.6490 -0.0594 -0.0594 0.0564 0.0564 0.1624 0.1624 0.3379 0.3379 0.3693 0.3693 0.4310 0.4310 0.5886 0.5886 0.6854 0.6854 0.9221 0.9221 1.1086 1.1086 1.3105 1.3105 1.3743 1.3743 1.4795 1.4795 1.5664 1.5664 1.6438 1.6438 1.7496 1.7496 1.8018 1.8018 1.9182 1.9182 1.9629 1.9629 2.0397 2.0397 2.1351 2.1351 2.2712 2.2712 2.2912 2.2912 2.3406 2.3406 2.4311 2.4311 2.4926 2.4926 2.5577 2.5577 2.6199 2.6199 2.8066 2.8066 2.8953 2.8953 3.0301 3.0301 3.1133 3.1133 3.1709 3.1709 3.2265 3.2265 3.2383 3.2383 3.2785 3.2785 5.8098 5.8098 5.8855 5.8855 6.2794 6.2794 6.5781 6.5781 7.1718 7.1718 7.3794 7.3794 7.5579 7.5579 7.7392 7.7392 7.8961 7.8961 8.2343 8.2343 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9159 0.9159 0.1365 0.1365 0.0026 0.0026 0.0011 0.0011 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4029-0.7843 ( 20306 PWs) bands (ev): -14.2113 -14.2113 -14.2057 -14.2057 -14.2049 -14.2049 -14.2018 -14.2018 -14.1941 -14.1941 -14.1907 -14.1907 -14.1862 -14.1862 -14.1818 -14.1818 -11.7320 -11.7320 -11.7190 -11.7190 -11.7044 -11.7044 -11.6797 -11.6797 -11.6709 -11.6709 -11.6642 -11.6642 -11.6575 -11.6575 -11.6502 -11.6502 -11.6304 -11.6304 -11.6183 -11.6183 -11.6116 -11.6116 -11.5996 -11.5996 -10.9104 -10.9104 -10.6674 -10.6674 -10.4364 -10.4364 -10.3939 -10.3939 -10.3236 -10.3236 -10.2934 -10.2934 -10.1394 -10.1394 -10.1153 -10.1153 -10.0848 -10.0848 -10.0687 -10.0687 -8.5983 -8.5983 -8.5812 -8.5812 -4.1886 -4.1886 -3.9955 -3.9955 -3.8149 -3.8149 -3.6192 -3.6192 -0.3112 -0.3112 -0.1359 -0.1359 0.2331 0.2331 0.3001 0.3001 0.4737 0.4737 0.5674 0.5674 0.6227 0.6227 0.6960 0.6960 0.9531 0.9531 1.0886 1.0886 1.1511 1.1511 1.4912 1.4912 1.4974 1.4974 1.6338 1.6338 1.7138 1.7138 1.8094 1.8094 1.8356 1.8356 1.9045 1.9045 1.9434 1.9434 2.0812 2.0812 2.1549 2.1549 2.2791 2.2791 2.3329 2.3329 2.3635 2.3635 2.5243 2.5243 2.5474 2.5474 2.6206 2.6206 2.7299 2.7299 2.7966 2.7966 2.8053 2.8053 2.9909 2.9909 3.1123 3.1123 3.1513 3.1513 3.1763 3.1763 3.2171 3.2171 3.2522 3.2522 5.5929 5.5929 5.8595 5.8595 5.9392 5.9392 6.8039 6.8039 7.0086 7.0086 7.2855 7.2855 7.5674 7.5674 7.7254 7.7254 7.7990 7.7990 8.4369 8.4369 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9213 0.9213 0.4009 0.4009 0.0958 0.0958 0.0053 0.0053 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.1458 ev ! total energy = -878.80060889 Ry Harris-Foulkes estimate = -878.80060889 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -326.07680312 Ry hartree contribution = 225.27226193 Ry xc contribution = -225.78821536 Ry ewald contribution = -552.20608316 Ry smearing contrib. (-TS) = -0.00176917 Ry convergence has been achieved in 16 iterations Writing output data file Pb2Br5N.save init_run : 7.39s CPU 7.57s WALL ( 1 calls) electrons : 342.50s CPU 347.83s WALL ( 1 calls) Called by init_run: wfcinit : 6.77s CPU 6.84s WALL ( 1 calls) potinit : 0.09s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 286.12s CPU 289.01s WALL ( 17 calls) sum_band : 53.84s CPU 55.12s WALL ( 17 calls) v_of_rho : 0.36s CPU 0.38s WALL ( 17 calls) v_h : 0.02s CPU 0.03s WALL ( 17 calls) v_xc : 0.34s CPU 0.35s WALL ( 17 calls) newd : 1.75s CPU 2.51s WALL ( 17 calls) mix_rho : 0.25s CPU 0.27s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.59s CPU 0.53s WALL ( 630 calls) cegterg : 276.68s CPU 279.28s WALL ( 306 calls) Called by sum_band: sum_band:bec : 2.21s CPU 2.22s WALL ( 306 calls) addusdens : 1.21s CPU 1.98s WALL ( 17 calls) Called by *egterg: h_psi : 215.57s CPU 218.17s WALL ( 939 calls) s_psi : 11.39s CPU 11.43s WALL ( 939 calls) g_psi : 0.24s CPU 0.22s WALL ( 615 calls) cdiaghg : 28.84s CPU 28.96s WALL ( 903 calls) cegterg:over : 9.40s CPU 9.41s WALL ( 615 calls) cegterg:upda : 6.33s CPU 6.34s WALL ( 615 calls) cegterg:last : 3.80s CPU 3.79s WALL ( 306 calls) cdiaghg:chol : 1.37s CPU 1.40s WALL ( 903 calls) cdiaghg:inve : 1.15s CPU 1.08s WALL ( 903 calls) cdiaghg:para : 2.07s CPU 2.12s WALL ( 1806 calls) Called by h_psi: h_psi:vloc : 194.12s CPU 196.61s WALL ( 939 calls) h_psi:vnl : 20.86s CPU 20.98s WALL ( 939 calls) add_vuspsi : 9.82s CPU 9.89s WALL ( 939 calls) General routines calbec : 15.74s CPU 15.81s WALL ( 1245 calls) fft : 0.83s CPU 0.93s WALL ( 521 calls) ffts : 0.15s CPU 0.13s WALL ( 136 calls) fftw : 223.80s CPU 226.89s WALL ( 550240 calls) interpolate : 0.36s CPU 0.38s WALL ( 136 calls) Parallel routines fft_scatter : 110.42s CPU 111.83s WALL ( 550897 calls) PWSCF : 6m 1.57s CPU 6m12.24s WALL This run was terminated on: 4:27:45 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=