Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 4:18 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 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 53 23 6 3213 915 140 Max 54 24 7 3222 928 149 Sum 1941 853 241 115909 33151 5223 bravais-lattice index = 14 lattice parameter (alat) = 7.5287 a.u. unit-cell volume = 762.7394 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 433.0000 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)= 7.528668 celldm(2)= 1.000000 celldm(3)= 1.787400 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.787400 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.559472 ) 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Pb 14.00 207.20000 Pb( 1.00) Pt 10.00 195.08400 Pt( 1.00) Si 4.00 28.08550 Si( 1.00) 16 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1398680), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2797360), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1398680), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.2797360), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1398680), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.2797360), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1398680), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.2797360), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1398680), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.2797360), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1398680), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.2797360), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1398680), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.2797360), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1398680), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.2797360), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1398680), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.2797360), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1398680), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.2797360), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 Dense grid: 115909 G-vectors FFT dimensions: ( 50, 50, 90) Smooth grid: 33151 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 232, 82) NL pseudopotentials 0.42 Mb ( 116, 238) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 3220) G-vector shells 0.01 Mb ( 1443) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.16 Mb ( 232, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.60 Mb ( 238, 2, 82) Arrays for rho mixing 0.92 Mb ( 7500, 8) Initial potential from superposition of free atoms starting charge 67.99755, renormalised to 68.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 63.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.85E-04, avg # of iterations = 3.1 total cpu time spent up to now is 17.0 secs total energy = -472.22979613 Ry Harris-Foulkes estimate = -472.58487548 Ry estimated scf accuracy < 0.50950463 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-04, avg # of iterations = 4.5 total cpu time spent up to now is 25.0 secs total energy = -472.09249196 Ry Harris-Foulkes estimate = -472.72939235 Ry estimated scf accuracy < 1.60935274 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-04, avg # of iterations = 4.0 total cpu time spent up to now is 32.2 secs total energy = -472.32263874 Ry Harris-Foulkes estimate = -472.54913456 Ry estimated scf accuracy < 0.89978638 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-04, avg # of iterations = 2.0 total cpu time spent up to now is 36.9 secs total energy = -472.44280079 Ry Harris-Foulkes estimate = -472.45787007 Ry estimated scf accuracy < 0.04139702 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-05, avg # of iterations = 3.4 total cpu time spent up to now is 43.0 secs total energy = -472.45074655 Ry Harris-Foulkes estimate = -472.45243733 Ry estimated scf accuracy < 0.00479598 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-06, avg # of iterations = 2.8 total cpu time spent up to now is 48.8 secs total energy = -472.45159998 Ry Harris-Foulkes estimate = -472.45178602 Ry estimated scf accuracy < 0.00052753 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-07, avg # of iterations = 2.7 total cpu time spent up to now is 54.3 secs total energy = -472.45169737 Ry Harris-Foulkes estimate = -472.45170438 Ry estimated scf accuracy < 0.00001602 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-08, avg # of iterations = 4.0 total cpu time spent up to now is 63.0 secs total energy = -472.45171361 Ry Harris-Foulkes estimate = -472.45171386 Ry estimated scf accuracy < 0.00000068 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-09, avg # of iterations = 2.1 total cpu time spent up to now is 68.2 secs total energy = -472.45171371 Ry Harris-Foulkes estimate = -472.45171372 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-11, avg # of iterations = 4.0 total cpu time spent up to now is 76.5 secs total energy = -472.45171373 Ry Harris-Foulkes estimate = -472.45171373 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-11, avg # of iterations = 1.7 total cpu time spent up to now is 80.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4161 PWs) bands (ev): -2.1674 -2.1674 -2.1272 -2.1272 0.3017 0.3017 0.3709 0.3709 0.3802 0.3802 4.1741 4.1741 6.0666 6.0666 8.0181 8.0181 10.1637 10.1637 10.2098 10.2098 10.5072 10.5072 10.6069 10.6069 10.7204 10.7204 10.8738 10.8738 10.9564 10.9564 11.1258 11.1258 11.5205 11.5205 11.5293 11.5293 12.6164 12.6164 13.4749 13.4749 13.5296 13.5296 13.6458 13.6458 13.7863 13.7863 13.9959 13.9959 14.4477 14.4477 14.5773 14.5773 14.9208 14.9208 14.9381 14.9381 14.9797 14.9797 15.3675 15.3675 15.5558 15.5558 15.5817 15.5817 15.8319 15.8319 16.5643 16.5643 16.5845 16.5845 17.8944 17.8944 19.4893 19.4893 20.4266 20.4266 20.5251 20.5251 21.1904 21.1904 21.3303 21.3304 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 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 0.1399 ( 4153 PWs) bands (ev): -2.1673 -2.1673 -2.1272 -2.1272 0.3022 0.3022 0.3709 0.3709 0.3800 0.3800 4.3646 4.3646 5.6771 5.6771 8.1534 8.1534 10.0306 10.0306 10.1348 10.1348 10.3880 10.3880 10.6264 10.6264 10.8548 10.8548 10.9333 10.9333 11.0805 11.0805 11.3072 11.3072 11.6772 11.6772 11.7381 11.7381 12.8072 12.8072 13.0961 13.0961 13.4928 13.4928 13.5120 13.5120 13.7556 13.7556 13.7795 13.7795 14.1311 14.1311 14.2920 14.2920 14.5118 14.5118 14.6792 14.6792 15.2623 15.2623 15.4323 15.4323 15.7644 15.7644 16.3319 16.3319 16.5441 16.5441 16.7365 16.7365 16.7599 16.7599 17.7237 17.7237 19.0057 19.0057 19.6588 19.6588 19.8996 19.8996 20.8700 20.8700 21.6072 21.6073 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 0.9883 0.9883 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 0.0000-0.2797 ( 4174 PWs) bands (ev): -2.1671 -2.1671 -2.1273 -2.1273 0.3027 0.3027 0.3709 0.3709 0.3798 0.3798 4.7609 4.7609 5.1132 5.1132 8.2809 8.2809 9.8444 9.8444 10.1082 10.1082 10.3293 10.3293 10.6485 10.6485 10.9072 10.9072 10.9376 10.9376 11.2337 11.2337 11.6176 11.6176 11.8350 11.8350 12.0485 12.0485 12.5891 12.5891 12.9137 12.9137 13.2102 13.2102 13.5016 13.5016 13.5731 13.5731 13.8956 13.8956 13.9797 13.9797 14.3082 14.3082 14.3423 14.3423 14.4774 14.4774 15.3146 15.3146 15.3550 15.3550 16.1070 16.1070 16.4924 16.4924 16.5139 16.5139 17.2951 17.2951 17.4478 17.4478 17.7981 17.7981 18.6111 18.6111 18.8851 18.8851 19.2276 19.2276 20.8512 20.8512 21.1070 21.1070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 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 k = 0.0000 0.1429-0.0000 ( 4163 PWs) bands (ev): -2.1586 -2.1586 -2.1240 -2.1240 0.3192 0.3192 0.3795 0.3795 0.3822 0.3822 4.3854 4.3854 6.1682 6.1682 8.2533 8.2533 10.0529 10.0529 10.2727 10.2727 10.4831 10.4831 10.7893 10.7893 10.8162 10.8162 10.8899 10.8899 11.0559 11.0559 11.1004 11.1004 11.5473 11.5473 11.5622 11.5622 12.4309 12.4309 13.1143 13.1143 13.4434 13.4434 13.6351 13.6351 13.8226 13.8226 14.0196 14.0196 14.3249 14.3249 14.4735 14.4735 14.7369 14.7369 14.7668 14.7668 14.8581 14.8581 14.9765 14.9765 15.2214 15.2214 15.3551 15.3551 15.5485 15.5485 16.1617 16.1617 17.2347 17.2347 17.7669 17.7669 19.4985 19.4985 19.8657 19.8657 20.2926 20.2926 21.1016 21.1016 21.8465 21.8466 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 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 0.1429 0.1399 ( 4155 PWs) bands (ev): -2.1585 -2.1585 -2.1241 -2.1241 0.3196 0.3196 0.3794 0.3794 0.3820 0.3820 4.5706 4.5706 5.8125 5.8125 8.3601 8.3601 10.0235 10.0235 10.2066 10.2066 10.4012 10.4012 10.7657 10.7657 10.9257 10.9257 11.0494 11.0494 11.0664 11.0664 11.2621 11.2621 11.6199 11.6199 11.7157 11.7157 12.4810 12.4810 12.9128 12.9128 13.0956 13.0956 13.4531 13.4531 13.7667 13.7667 14.0015 14.0015 14.0709 14.0709 14.3166 14.3166 14.5282 14.5282 14.7677 14.7677 15.0143 15.0143 15.2784 15.2784 15.4907 15.4907 15.6983 15.6983 15.8706 15.8706 16.1351 16.1351 17.6124 17.6124 17.8260 17.8260 18.7251 18.7251 19.3548 19.3548 20.1797 20.1797 21.2188 21.2188 21.6498 21.6498 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 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 0.1429-0.2797 ( 4150 PWs) bands (ev): -2.1584 -2.1584 -2.1241 -2.1241 0.3201 0.3201 0.3793 0.3793 0.3818 0.3818 4.9595 4.9595 5.2756 5.2756 8.4684 8.4684 9.8994 9.8994 10.1771 10.1771 10.3852 10.3852 10.7670 10.7670 10.9974 10.9974 11.0228 11.0228 11.2252 11.2252 11.5400 11.5400 11.6860 11.6860 11.9714 11.9714 12.2478 12.2478 12.7535 12.7535 12.9661 12.9661 13.2307 13.2307 13.5842 13.5842 13.7317 13.7317 14.0288 14.0288 14.4203 14.4203 14.5231 14.5231 14.9048 14.9048 15.0668 15.0668 15.2972 15.2972 15.7908 15.7908 15.9484 15.9484 16.0128 16.0128 16.3794 16.3794 17.6196 17.6196 17.7848 17.7848 18.4269 18.4269 19.3463 19.3463 19.4284 19.4284 21.1606 21.1606 21.7754 21.7754 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 0.7208 0.7208 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 0.2857-0.0000 ( 4140 PWs) bands (ev): -2.1400 -2.1400 -2.1161 -2.1161 0.3505 0.3505 0.3864 0.3864 0.4073 0.4073 4.9848 4.9848 6.3882 6.3882 8.9090 8.9090 9.7837 9.7837 10.1869 10.1869 10.4060 10.4060 10.6619 10.6619 10.8583 10.8583 11.2506 11.2506 11.3395 11.3395 11.5035 11.5035 11.6675 11.6675 11.7395 11.7395 11.9052 11.9052 12.8301 12.8301 13.1006 13.1006 13.3078 13.3078 13.6127 13.6127 13.9098 13.9098 14.0262 14.0262 14.1375 14.1375 14.2348 14.2348 14.3575 14.3575 14.4833 14.4833 14.5898 14.5898 14.8823 14.8823 15.0248 15.0248 15.4226 15.4226 15.6885 15.6885 16.8973 16.8973 17.7483 17.7483 18.5385 18.5385 20.2820 20.2820 20.7937 20.7937 21.5356 21.5356 21.7276 21.7276 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 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 0.2857 0.1399 ( 4151 PWs) bands (ev): -2.1399 -2.1399 -2.1162 -2.1162 0.3508 0.3508 0.3860 0.3860 0.4073 0.4073 5.1510 5.1510 6.1422 6.1422 8.8872 8.8872 9.8084 9.8084 10.2720 10.2720 10.4026 10.4026 10.6402 10.6402 11.0499 11.0499 11.0982 11.0982 11.3319 11.3319 11.4735 11.4735 11.7074 11.7074 11.8274 11.8274 12.1422 12.1422 12.5045 12.5045 12.7952 12.7952 13.2936 13.2936 13.4900 13.4900 13.7093 13.7093 14.0149 14.0149 14.1074 14.1074 14.2684 14.2684 14.3833 14.3833 14.6233 14.6233 14.8064 14.8064 15.0237 15.0237 15.3289 15.3289 15.4845 15.4845 15.6624 15.6624 16.7775 16.7775 17.9162 17.9162 18.9560 18.9560 19.6069 19.6069 20.9626 20.9626 21.4032 21.4032 21.5176 21.5176 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 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 0.2857-0.2797 ( 4162 PWs) bands (ev): -2.1398 -2.1398 -2.1164 -2.1164 0.3510 0.3510 0.3856 0.3856 0.4073 0.4073 5.5187 5.5187 5.6961 5.6961 8.9076 8.9076 9.7492 9.7492 10.3649 10.3649 10.4628 10.4628 10.6364 10.6364 11.0904 11.0904 11.1443 11.1443 11.2232 11.2232 11.4927 11.4927 11.8625 11.8625 11.9055 11.9055 12.0284 12.0284 12.3831 12.3831 12.8219 12.8219 13.1539 13.1539 13.3439 13.3439 13.4160 13.4160 13.8936 13.8936 14.1795 14.1795 14.3059 14.3059 14.4667 14.4667 14.6517 14.6517 15.0299 15.0299 15.2602 15.2602 15.3725 15.3725 15.4953 15.4953 15.7842 15.7842 16.9971 16.9971 17.7569 17.7569 19.0131 19.0131 19.8128 19.8128 20.3099 20.3099 21.0618 21.0618 21.9770 21.9770 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 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 0.4286-0.0000 ( 4154 PWs) bands (ev): -2.1273 -2.1273 -2.1078 -2.1078 0.3657 0.3657 0.3926 0.3926 0.4372 0.4372 5.8052 5.8052 6.4153 6.4153 9.0840 9.0840 9.7637 9.7637 9.9293 9.9293 10.5078 10.5078 10.7050 10.7050 10.7992 10.7992 11.2181 11.2181 11.4719 11.4719 11.8870 11.8870 11.9494 11.9494 12.0567 12.0567 12.2775 12.2775 12.4509 12.4509 12.8859 12.8859 12.9870 12.9870 13.2996 13.2996 13.4597 13.4597 13.5379 13.5379 13.5942 13.5942 13.9851 13.9851 14.1014 14.1014 14.2027 14.2027 14.3843 14.3843 14.4824 14.4824 15.0267 15.0267 15.2993 15.2993 15.4741 15.4741 16.4274 16.4274 16.9340 16.9340 19.7329 19.7329 20.2479 20.2479 21.2216 21.2216 21.3618 21.3618 22.1646 22.1646 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 0.0707 0.0707 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 0.4286 0.1399 ( 4142 PWs) bands (ev): -2.1272 -2.1272 -2.1080 -2.1080 0.3657 0.3657 0.3922 0.3922 0.4373 0.4373 5.9153 5.9153 6.3662 6.3662 8.9264 8.9264 9.5419 9.5419 9.9907 9.9907 10.5658 10.5658 10.7985 10.7985 11.0818 11.0818 11.1720 11.1720 11.5163 11.5163 11.8473 11.8473 11.9910 11.9910 12.0861 12.0861 12.1590 12.1590 12.4392 12.4392 12.6584 12.6584 13.0091 13.0091 13.2851 13.2851 13.3447 13.3447 13.4212 13.4212 13.5997 13.5997 13.8530 13.8530 14.1049 14.1049 14.3527 14.3527 14.4524 14.4524 14.5466 14.5466 14.9533 14.9533 15.2181 15.2181 15.5229 15.5229 16.9152 16.9152 17.3093 17.3093 19.8053 19.8053 20.2727 20.2727 20.7598 20.7598 21.6032 21.6032 21.8160 21.8160 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 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 0.4286-0.2797 ( 4152 PWs) bands (ev): -2.1272 -2.1272 -2.1081 -2.1081 0.3656 0.3656 0.3919 0.3919 0.4373 0.4373 6.1245 6.1245 6.2161 6.2161 8.8044 8.8044 9.3487 9.3487 10.1002 10.1002 10.5477 10.5477 10.9215 10.9215 11.1553 11.1553 11.4210 11.4210 11.5239 11.5239 11.7358 11.7358 11.8721 11.8721 11.9470 11.9470 12.1518 12.1518 12.4967 12.4967 12.6342 12.6342 12.9696 12.9696 13.2071 13.2071 13.3062 13.3062 13.3872 13.3872 13.6072 13.6072 13.8187 13.8187 14.0837 14.0837 14.4430 14.4430 14.5106 14.5106 14.7088 14.7088 14.7539 14.7539 14.9212 14.9212 15.6289 15.6289 17.4621 17.4621 18.2791 18.2791 19.1286 19.1286 19.8003 19.8003 20.9604 20.9604 21.5280 21.5280 21.8265 21.8265 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 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 = 0.1429 0.1429-0.0000 ( 4153 PWs) bands (ev): -2.1525 -2.1525 -2.1211 -2.1211 0.3324 0.3324 0.3788 0.3788 0.3908 0.3908 4.5896 4.5896 6.2616 6.2616 8.4676 8.4676 9.7809 9.7809 10.3932 10.3932 10.5906 10.5906 10.8007 10.8007 10.8683 10.8683 10.9609 10.9609 11.1837 11.1837 11.2262 11.2262 11.5286 11.5286 11.6330 11.6330 12.2029 12.2029 12.9884 12.9884 13.3913 13.3913 13.5136 13.5136 13.7594 13.7594 13.9213 13.9213 14.1742 14.1742 14.4142 14.4142 14.4800 14.4800 14.4962 14.4962 14.8302 14.8302 14.9592 14.9592 15.0726 15.0726 15.3094 15.3094 15.3937 15.3937 16.0874 16.0874 17.1210 17.1210 17.9594 17.9594 19.0536 19.0536 19.7559 19.7559 20.2415 20.2415 20.8083 20.8083 22.1111 22.1111 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 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 = 0.1429 0.1429 0.1399 ( 4138 PWs) bands (ev): -2.1524 -2.1524 -2.1212 -2.1212 0.3328 0.3328 0.3786 0.3786 0.3906 0.3906 4.7687 4.7687 5.9373 5.9373 8.5515 8.5515 9.8472 9.8472 10.3245 10.3245 10.5118 10.5118 10.8713 10.8713 10.9507 10.9507 11.0917 11.0917 11.1490 11.1490 11.2326 11.2326 11.6272 11.6272 11.7282 11.7282 12.1372 12.1372 12.7934 12.7934 13.0733 13.0733 13.3873 13.3873 13.6238 13.6238 13.8849 13.8849 14.0617 14.0617 14.4280 14.4280 14.4833 14.4833 14.5910 14.5910 14.9796 14.9796 15.0717 15.0717 15.2236 15.2236 15.4748 15.4748 15.7811 15.7811 16.1031 16.1031 17.3499 17.3499 18.0736 18.0736 18.6566 18.6566 19.2604 19.2604 19.7581 19.7581 21.0397 21.0397 22.2363 22.2363 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 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 = 0.1429 0.1429-0.2797 ( 4154 PWs) bands (ev): -2.1523 -2.1523 -2.1213 -2.1213 0.3332 0.3332 0.3785 0.3785 0.3903 0.3903 5.1479 5.1479 5.4290 5.4290 8.6414 8.6414 9.8696 9.8696 10.2548 10.2548 10.4973 10.4973 10.8680 10.8680 10.9480 10.9480 11.1303 11.1303 11.2062 11.2062 11.5250 11.5250 11.5902 11.5902 11.8182 11.8182 12.3119 12.3119 12.3917 12.3917 12.8277 12.8277 13.1685 13.1685 13.3671 13.3671 13.8306 13.8306 14.1198 14.1198 14.3971 14.3971 14.5801 14.5801 14.6836 14.6836 15.0409 15.0409 15.3022 15.3022 15.4636 15.4636 15.6092 15.6092 15.9312 15.9312 16.4119 16.4119 17.6434 17.6434 17.9819 17.9819 18.2105 18.2105 18.3036 18.3036 19.9580 19.9580 21.2413 21.2413 22.3197 22.3198 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 0.1919 0.1919 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 = 0.1429 0.2857-0.0000 ( 4143 PWs) bands (ev): -2.1389 -2.1389 -2.1148 -2.1148 0.3532 0.3532 0.3875 0.3875 0.4093 0.4093 5.1630 5.1630 6.4582 6.4582 9.0568 9.0568 9.4363 9.4363 10.1616 10.1616 10.7041 10.7041 10.8036 10.8036 10.8640 10.8640 11.2574 11.2574 11.4858 11.4858 11.5681 11.5681 11.6548 11.6548 11.8296 11.8296 11.9181 11.9181 12.6902 12.6902 12.9040 12.9040 13.1615 13.1615 13.6237 13.6237 13.6839 13.6839 13.8315 13.8315 14.0540 14.0540 14.1766 14.1766 14.3187 14.3187 14.5992 14.5992 14.7350 14.7350 14.9122 14.9122 14.9813 14.9813 15.4376 15.4376 15.9084 15.9084 17.2133 17.2133 17.7175 17.7175 18.0197 18.0197 18.9592 18.9592 20.8230 20.8230 21.8027 21.8027 22.1863 22.1863 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 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 = 0.1429 0.2857 0.1399 ( 4151 PWs) bands (ev): -2.1388 -2.1388 -2.1149 -2.1149 0.3532 0.3532 0.3872 0.3872 0.4091 0.4091 5.3200 5.3200 6.2356 6.2356 9.0236 9.0236 9.5743 9.5743 10.2411 10.2411 10.6330 10.6330 10.7644 10.7644 11.0080 11.0080 11.1829 11.1829 11.3416 11.3416 11.5269 11.5269 11.6755 11.6755 11.8915 11.8915 11.9851 11.9851 12.5313 12.5313 12.7827 12.7827 13.0736 13.0736 13.4419 13.4419 13.6189 13.6189 13.7905 13.7905 14.0646 14.0646 14.2615 14.2615 14.4306 14.4306 14.6369 14.6369 14.8134 14.8134 15.0481 15.0481 15.3254 15.3254 15.5385 15.5385 15.8970 15.8970 17.0181 17.0181 17.7799 17.7799 18.5063 18.5063 19.1179 19.1179 19.9509 19.9509 21.4420 21.4420 21.9276 21.9276 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 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 = 0.1429 0.2857-0.2797 ( 4138 PWs) bands (ev): -2.1388 -2.1388 -2.1151 -2.1151 0.3533 0.3533 0.3869 0.3869 0.4090 0.4090 5.6660 5.6660 5.8253 5.8253 9.0320 9.0320 9.6926 9.6926 10.3572 10.3572 10.4711 10.4711 10.7224 10.7224 11.0864 11.0864 11.1767 11.1767 11.3810 11.3810 11.4776 11.4776 11.6073 11.6073 11.8772 11.8772 12.1046 12.1046 12.4402 12.4402 12.6259 12.6259 12.9647 12.9647 13.2392 13.2392 13.5903 13.5903 13.7935 13.7935 14.0820 14.0820 14.2988 14.2988 14.4678 14.4678 14.6411 14.6411 14.9787 14.9787 15.1212 15.1212 15.4602 15.4602 15.8464 15.8464 15.9850 15.9850 17.2046 17.2046 17.6998 17.6998 18.7232 18.7232 18.8292 18.8292 19.5840 19.5840 21.0285 21.0285 22.1755 22.1755 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 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 = 0.1429 0.4286-0.0000 ( 4148 PWs) bands (ev): -2.1279 -2.1279 -2.1100 -2.1100 0.3612 0.3612 0.3953 0.3953 0.4324 0.4324 5.9334 5.9334 6.4684 6.4684 9.0195 9.0195 9.6811 9.6811 9.9032 9.9032 10.5895 10.5895 10.7093 10.7093 11.0364 11.0364 11.5342 11.5342 11.5659 11.5659 11.6855 11.6855 11.9346 11.9346 11.9999 11.9999 12.1613 12.1613 12.3377 12.3377 12.6410 12.6410 12.8685 12.8685 13.3832 13.3832 13.4880 13.4880 13.5927 13.5927 13.8998 13.8998 13.9613 13.9613 14.0617 14.0617 14.3954 14.3954 14.5815 14.5815 14.6673 14.6673 14.9885 14.9885 15.2763 15.2763 15.7183 15.7183 16.4531 16.4531 16.9591 16.9591 18.5396 18.5396 18.9837 18.9837 21.4554 21.4554 21.8844 21.8844 22.1878 22.1879 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 0.0114 0.0114 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 = 0.1429 0.4286 0.1399 ( 4151 PWs) bands (ev): -2.1279 -2.1279 -2.1102 -2.1102 0.3609 0.3609 0.3951 0.3951 0.4324 0.4324 6.0309 6.0309 6.4202 6.4202 9.0033 9.0033 9.4771 9.4771 10.0699 10.0699 10.5613 10.5613 10.7375 10.7375 11.1560 11.1560 11.3100 11.3100 11.5529 11.5529 11.7584 11.7584 11.9525 11.9525 12.0299 12.0299 12.1023 12.1023 12.3639 12.3639 12.5358 12.5358 12.7674 12.7674 13.2595 13.2595 13.4445 13.4445 13.5986 13.5986 13.8374 13.8374 14.0374 14.0374 14.1486 14.1486 14.4184 14.4184 14.5928 14.5928 14.7403 14.7403 14.9269 14.9269 15.3213 15.3213 15.5456 15.5456 16.9130 16.9130 17.3859 17.3859 18.8890 18.8890 19.2381 19.2381 20.5875 20.5875 21.1288 21.1288 21.4198 21.4198 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 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 = 0.1429 0.4286-0.2797 ( 4156 PWs) bands (ev): -2.1279 -2.1279 -2.1104 -2.1104 0.3606 0.3606 0.3948 0.3948 0.4323 0.4323 6.2277 6.2277 6.2716 6.2716 8.9838 8.9838 9.3555 9.3555 10.2121 10.2121 10.4383 10.4383 10.8865 10.8865 11.0702 11.0702 11.3622 11.3622 11.5303 11.5303 11.7070 11.7070 11.8503 11.8503 12.0162 12.0162 12.1025 12.1025 12.2801 12.2801 12.5604 12.5604 12.7916 12.7916 13.2629 13.2629 13.3995 13.3995 13.5219 13.5219 13.8640 13.8640 14.0596 14.0596 14.1469 14.1469 14.4204 14.4204 14.6515 14.6515 14.7390 14.7390 14.8875 14.8875 15.1378 15.1378 15.5912 15.5912 17.5001 17.5001 18.2533 18.2533 19.0298 19.0298 19.3541 19.3541 19.9654 19.9654 20.1239 20.1239 21.1147 21.1147 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 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 = 0.2857 0.2857-0.0000 ( 4176 PWs) bands (ev): -2.1352 -2.1352 -2.1134 -2.1134 0.3473 0.3473 0.4039 0.4039 0.4125 0.4125 5.6445 5.6445 6.5975 6.5975 9.0256 9.0256 9.4992 9.4992 9.9055 9.9055 10.7981 10.7981 11.0604 11.0604 11.1443 11.1443 11.4048 11.4048 11.5493 11.5493 11.6047 11.6047 11.7791 11.7791 11.9278 11.9278 12.1055 12.1055 12.2943 12.2943 12.6802 12.6802 12.7994 12.7994 13.4243 13.4243 13.7023 13.7023 13.7129 13.7129 13.9867 13.9867 14.0680 14.0680 14.3296 14.3296 14.4932 14.4932 14.7520 14.7520 14.9691 14.9691 15.0729 15.0729 15.5596 15.5596 16.0349 16.0349 16.7974 16.7974 17.6880 17.6880 17.7594 17.7594 18.0013 18.0013 19.9699 19.9699 20.4858 20.4858 22.0535 22.0536 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 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 = 0.2857 0.2857 0.1399 ( 4151 PWs) bands (ev): -2.1352 -2.1352 -2.1136 -2.1136 0.3471 0.3471 0.4035 0.4035 0.4124 0.4124 5.7704 5.7704 6.4481 6.4481 9.1312 9.1312 9.5281 9.5281 10.0307 10.0307 10.7320 10.7320 10.9040 10.9040 11.1539 11.1539 11.3367 11.3367 11.3937 11.3937 11.5507 11.5507 11.8253 11.8253 11.8880 11.8880 11.9974 11.9974 12.3183 12.3183 12.5908 12.5908 12.8941 12.8941 13.3443 13.3443 13.5485 13.5485 13.8650 13.8650 13.9847 13.9847 14.1194 14.1194 14.3700 14.3700 14.5317 14.5317 14.8042 14.8042 15.0547 15.0547 15.3125 15.3125 15.5147 15.5147 16.0287 16.0287 17.1083 17.1083 17.4857 17.4857 17.7529 17.7529 18.4171 18.4171 20.0991 20.0991 20.6224 20.6224 20.9658 20.9658 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 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 = 0.2857 0.2857-0.2797 ( 4126 PWs) bands (ev): -2.1352 -2.1352 -2.1139 -2.1139 0.3469 0.3469 0.4030 0.4030 0.4124 0.4124 6.0383 6.0383 6.1569 6.1569 9.2867 9.2867 9.5423 9.5423 10.1755 10.1755 10.5509 10.5509 10.7096 10.7096 11.1930 11.1930 11.2790 11.2790 11.3866 11.3866 11.5589 11.5589 11.7490 11.7490 11.8705 11.8705 11.9961 11.9961 12.3174 12.3174 12.4433 12.4433 12.8885 12.8885 13.2737 13.2737 13.4345 13.4345 13.9091 13.9091 14.0294 14.0294 14.2030 14.2030 14.4165 14.4165 14.5662 14.5662 14.8898 14.8898 15.0442 15.0442 15.3556 15.3556 15.8553 15.8553 15.9881 15.9881 17.3752 17.3752 17.5791 17.5791 17.9519 17.9519 18.4365 18.4365 19.1703 19.1703 20.7478 20.7478 21.4598 21.4598 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 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 = 0.2857 0.4286-0.0000 ( 4155 PWs) bands (ev): -2.1302 -2.1302 -2.1147 -2.1147 0.3397 0.3397 0.4070 0.4070 0.4291 0.4291 6.2297 6.2297 6.6065 6.6065 8.8964 8.8964 9.4039 9.4039 10.0975 10.0975 10.7934 10.7934 10.8989 10.8989 11.2319 11.2319 11.4542 11.4542 11.5616 11.5616 11.7433 11.7433 11.8619 11.8619 12.1035 12.1035 12.1915 12.1915 12.2722 12.2722 12.5153 12.5153 12.8138 12.8138 13.3221 13.3221 13.6289 13.6289 13.7314 13.7314 13.8418 13.8418 14.1232 14.1232 14.2782 14.2782 14.6358 14.6358 14.7863 14.7863 14.9261 14.9261 15.1455 15.1455 15.4597 15.4597 15.8693 15.8693 16.2800 16.2800 16.9170 16.9170 17.4670 17.4670 17.8259 17.8259 20.0843 20.0843 20.5322 20.5322 20.8849 20.8849 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 0.9997 0.9997 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 = 0.2857 0.4286 0.1399 ( 4155 PWs) bands (ev): -2.1302 -2.1302 -2.1150 -2.1150 0.3393 0.3393 0.4066 0.4066 0.4289 0.4289 6.2929 6.2929 6.5686 6.5686 9.0560 9.0560 9.4322 9.4322 10.0532 10.0532 10.6731 10.6731 10.8865 10.8865 11.1649 11.1649 11.2318 11.2318 11.5648 11.5648 11.7590 11.7590 11.8423 11.8423 12.0185 12.0185 12.1501 12.1501 12.3696 12.3696 12.5492 12.5492 12.8383 12.8383 13.2994 13.2994 13.6042 13.6042 13.7231 13.7231 13.9595 13.9595 14.0715 14.0715 14.2813 14.2813 14.5152 14.5152 14.8353 14.8353 14.9588 14.9588 15.0299 15.0299 15.3316 15.3316 15.6596 15.6596 16.8691 16.8691 17.4594 17.4594 17.6465 17.6465 18.0603 18.0603 19.7370 19.7370 19.9737 19.9737 21.2600 21.2600 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 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 = 0.2857 0.4286-0.2797 ( 4148 PWs) bands (ev): -2.1303 -2.1303 -2.1153 -2.1153 0.3388 0.3388 0.4062 0.4062 0.4286 0.4286 6.3975 6.3975 6.4892 6.4892 9.3053 9.3053 9.4906 9.4906 9.8271 9.8271 10.6990 10.6990 10.7623 10.7623 10.9298 10.9298 11.3667 11.3667 11.5588 11.5588 11.6994 11.6994 11.7948 11.7948 11.9492 11.9492 12.0925 12.0925 12.3751 12.3751 12.5411 12.5411 12.9380 12.9380 13.3312 13.3312 13.5672 13.5672 13.6934 13.6934 14.0124 14.0124 14.2211 14.2211 14.2535 14.2535 14.3758 14.3758 14.7687 14.7687 14.8941 14.8941 15.0350 15.0350 15.2450 15.2450 15.6382 15.6382 17.3870 17.3870 17.6385 17.6385 18.1701 18.1701 18.4008 18.4008 19.2234 19.2234 20.1479 20.1479 20.4530 20.4530 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 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 = 0.4286 0.4286-0.0000 ( 4160 PWs) bands (ev): -2.1329 -2.1329 -2.1181 -2.1181 0.3193 0.3193 0.4088 0.4088 0.4388 0.4388 6.4542 6.4542 6.7583 6.7583 8.9191 8.9191 9.1626 9.1626 10.3471 10.3471 10.6903 10.6903 11.0261 11.0261 11.1764 11.1764 11.3140 11.3140 11.4508 11.4508 11.6573 11.6573 11.8177 11.8177 12.2860 12.2860 12.4336 12.4336 12.5899 12.5899 12.8286 12.8286 12.9424 12.9424 13.2436 13.2436 13.7954 13.7954 13.8071 13.8071 13.8952 13.8952 14.2207 14.2207 14.4096 14.4096 14.5206 14.5206 14.7967 14.7967 14.9760 14.9760 15.0960 15.0960 15.4357 15.4357 15.7811 15.7811 16.1226 16.1226 16.6490 16.6490 17.3102 17.3102 17.6082 17.6082 19.1647 19.1647 19.7401 19.7401 19.9872 19.9873 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 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 = 0.4286 0.4286 0.1399 ( 4155 PWs) bands (ev): -2.1329 -2.1329 -2.1184 -2.1184 0.3187 0.3187 0.4083 0.4083 0.4384 0.4384 6.4770 6.4770 6.7526 6.7526 9.0553 9.0553 9.2723 9.2723 10.2343 10.2343 10.6274 10.6274 10.8714 10.8714 10.9740 10.9740 11.2880 11.2880 11.4559 11.4559 11.8163 11.8163 12.0001 12.0001 12.1408 12.1408 12.6001 12.6001 12.6743 12.6743 12.8167 12.8167 12.9298 12.9298 13.3510 13.3510 13.5099 13.5099 13.7095 13.7095 13.7648 13.7648 14.0862 14.0862 14.2365 14.2365 14.4270 14.4270 14.8256 14.8256 14.9897 14.9897 15.0820 15.0820 15.1973 15.1973 15.7863 15.7863 16.6640 16.6640 17.0059 17.0059 17.3798 17.3798 17.6329 17.6329 19.3177 19.3177 19.8596 19.8596 20.4012 20.4012 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 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 = 0.4286 0.4286-0.2797 ( 4160 PWs) bands (ev): -2.1330 -2.1330 -2.1188 -2.1188 0.3181 0.3181 0.4079 0.4079 0.4380 0.4380 6.5014 6.5014 6.7457 6.7457 9.2379 9.2379 9.4089 9.4089 10.0486 10.0486 10.5556 10.5556 10.6762 10.6762 10.8543 10.8543 11.5606 11.5606 11.5819 11.5819 11.6548 11.6548 11.9289 11.9289 12.1744 12.1744 12.3256 12.3256 12.6093 12.6093 12.9483 12.9483 13.2361 13.2361 13.3974 13.3974 13.5332 13.5332 13.6042 13.6042 13.8194 13.8194 13.9626 13.9626 14.1822 14.1822 14.3822 14.3822 14.4259 14.4259 14.8048 14.8048 15.0773 15.0773 15.1774 15.1774 15.7937 15.7937 17.1064 17.1064 17.2445 17.2445 17.4513 17.4513 17.7169 17.7169 19.5615 19.5615 20.3241 20.3241 21.3411 21.3411 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 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 16.3923 ev ! total energy = -472.45171373 Ry Harris-Foulkes estimate = -472.45171373 Ry estimated scf accuracy < 1.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 41.62566162 Ry hartree contribution = 53.62537947 Ry xc contribution = -157.61008266 Ry ewald contribution = -410.09261096 Ry smearing contrib. (-TS) = -0.00006121 Ry convergence has been achieved in 11 iterations Writing output data file SiPt5Pb.save init_run : 2.44s CPU 2.56s WALL ( 1 calls) electrons : 74.15s CPU 75.28s WALL ( 1 calls) Called by init_run: wfcinit : 1.84s CPU 1.91s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 61.60s CPU 62.57s WALL ( 12 calls) sum_band : 10.59s CPU 10.72s WALL ( 12 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 1.96s CPU 1.99s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.21s WALL ( 750 calls) cegterg : 58.63s CPU 59.49s WALL ( 360 calls) Called by sum_band: sum_band:bec : 2.92s CPU 2.89s WALL ( 360 calls) addusdens : 1.62s CPU 1.62s WALL ( 12 calls) Called by *egterg: h_psi : 32.58s CPU 33.25s WALL ( 1513 calls) s_psi : 4.23s CPU 4.06s WALL ( 1513 calls) g_psi : 0.04s CPU 0.08s WALL ( 1123 calls) cdiaghg : 17.27s CPU 17.21s WALL ( 1453 calls) cegterg:over : 2.30s CPU 2.46s WALL ( 1123 calls) cegterg:upda : 1.65s CPU 1.78s WALL ( 1123 calls) cegterg:last : 0.75s CPU 0.77s WALL ( 384 calls) cdiaghg:chol : 0.95s CPU 1.02s WALL ( 1453 calls) cdiaghg:inve : 0.71s CPU 0.71s WALL ( 1453 calls) cdiaghg:para : 1.26s CPU 1.28s WALL ( 2906 calls) Called by h_psi: h_psi:vloc : 24.01s CPU 24.73s WALL ( 1513 calls) h_psi:vnl : 8.45s CPU 8.40s WALL ( 1513 calls) add_vuspsi : 4.54s CPU 4.70s WALL ( 1513 calls) General routines calbec : 5.16s CPU 4.96s WALL ( 1873 calls) fft : 0.15s CPU 0.15s WALL ( 366 calls) ffts : 0.01s CPU 0.01s WALL ( 96 calls) fftw : 25.58s CPU 26.60s WALL ( 400188 calls) interpolate : 0.04s CPU 0.05s WALL ( 96 calls) Parallel routines fft_scatter : 10.03s CPU 10.73s WALL ( 400650 calls) PWSCF : 1m21.20s CPU 1m24.72s WALL This run was terminated on: 21: 5:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=