Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:47:26 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 52 20 5 3056 700 109 Max 53 21 6 3069 726 120 Sum 1893 725 213 110227 25737 4153 bravais-lattice index = 14 lattice parameter (alat) = 7.4266 a.u. unit-cell volume = 724.3799 (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 = 41.0000 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)= 7.426623 celldm(2)= 1.000000 celldm(3)= 1.768448 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 1.768448 ) 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 0.565468 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 In 13.00 114.81800 In( 1.00) Pt 10.00 195.08400 Pt( 1.00) P 5.00 30.97380 P( 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 0.1413669), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2827338), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1413669), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.2827338), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1413669), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.2827338), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1413669), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.2827338), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1413669), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.2827338), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1413669), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.2827338), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1413669), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.2827338), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1413669), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.2827338), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1413669), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.2827338), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1413669), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.2827338), 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: 110227 G-vectors FFT dimensions: ( 50, 50, 90) Smooth grid: 25737 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 208, 82) NL pseudopotentials 0.38 Mb ( 104, 238) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 3069) G-vector shells 0.01 Mb ( 1493) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.04 Mb ( 208, 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 67.99604, renormalised to 68.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 61.6 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 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 = 4.47E-04, avg # of iterations = 3.5 total cpu time spent up to now is 15.5 secs total energy = -480.11619438 Ry Harris-Foulkes estimate = -480.38431358 Ry estimated scf accuracy < 0.41363712 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-04, avg # of iterations = 2.8 total cpu time spent up to now is 20.8 secs total energy = -480.09682872 Ry Harris-Foulkes estimate = -480.38306263 Ry estimated scf accuracy < 0.57904722 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-04, avg # of iterations = 2.6 total cpu time spent up to now is 25.8 secs total energy = -480.19844653 Ry Harris-Foulkes estimate = -480.33940358 Ry estimated scf accuracy < 0.48628571 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-04, avg # of iterations = 2.1 total cpu time spent up to now is 29.7 secs total energy = -480.26152636 Ry Harris-Foulkes estimate = -480.26642476 Ry estimated scf accuracy < 0.00962390 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 5.0 total cpu time spent up to now is 37.7 secs total energy = -480.26594358 Ry Harris-Foulkes estimate = -480.26741909 Ry estimated scf accuracy < 0.00305306 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-06, avg # of iterations = 2.4 total cpu time spent up to now is 42.5 secs total energy = -480.26662036 Ry Harris-Foulkes estimate = -480.26678750 Ry estimated scf accuracy < 0.00039023 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-07, avg # of iterations = 2.2 total cpu time spent up to now is 47.3 secs total energy = -480.26669912 Ry Harris-Foulkes estimate = -480.26670290 Ry estimated scf accuracy < 0.00000863 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 4.0 total cpu time spent up to now is 54.7 secs total energy = -480.26670663 Ry Harris-Foulkes estimate = -480.26670769 Ry estimated scf accuracy < 0.00000276 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-09, avg # of iterations = 1.9 total cpu time spent up to now is 58.6 secs total energy = -480.26670685 Ry Harris-Foulkes estimate = -480.26670694 Ry estimated scf accuracy < 0.00000020 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-10, avg # of iterations = 3.3 total cpu time spent up to now is 64.9 secs total energy = -480.26670695 Ry Harris-Foulkes estimate = -480.26670696 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-11, avg # of iterations = 2.0 total cpu time spent up to now is 69.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3235 PWs) bands (ev): 1.7855 1.7855 1.8257 1.8257 2.5864 2.5864 2.6434 2.6434 2.6538 2.6538 2.8861 2.8861 7.4249 7.4249 7.5899 7.5899 9.5549 9.5549 9.7924 9.7924 10.6416 10.6416 10.6544 10.6544 10.7189 10.7189 11.1229 11.1229 11.1387 11.1387 11.3606 11.3606 11.8284 11.8284 11.8410 11.8410 13.2028 13.2028 13.6903 13.6903 13.9620 13.9620 13.9930 13.9930 14.2951 14.2951 14.5450 14.5450 14.9026 14.9026 15.0418 15.0418 15.3604 15.3604 15.3802 15.3802 15.4183 15.4183 15.8719 15.8719 15.9945 15.9945 16.1559 16.1559 16.1635 16.1635 17.0749 17.0749 17.0822 17.0822 19.1852 19.1852 19.4236 19.4236 20.9097 20.9097 21.4923 21.4923 21.8303 21.8303 21.8759 21.8759 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 0.0311 0.0311 0.0185 0.0185 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 0.1414 ( 3227 PWs) bands (ev): 1.7860 1.7860 1.8255 1.8255 2.5874 2.5874 2.6437 2.6437 2.6533 2.6533 2.9379 2.9379 6.8187 6.8187 8.1182 8.1182 9.5348 9.5348 9.7659 9.7659 10.3393 10.3393 10.7383 10.7383 10.8185 10.8185 11.1133 11.1133 11.3634 11.3634 11.5593 11.5593 12.0374 12.0374 12.1076 12.1076 13.2642 13.2642 13.4240 13.4240 13.7135 13.7135 13.8712 13.8712 14.0525 14.0525 14.1690 14.1690 14.6427 14.6427 14.7915 14.7915 14.9861 14.9861 15.0622 15.0622 15.6688 15.6688 15.8247 15.8247 16.3528 16.3528 16.9558 16.9558 17.0394 17.0394 17.1997 17.1997 17.4944 17.4944 18.3866 18.3866 19.8807 19.8807 20.1312 20.1312 20.6202 20.6202 21.3945 21.3945 22.2598 22.2598 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 0.9951 0.9951 0.3036 0.3036 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 0.0000-0.2827 ( 3210 PWs) bands (ev): 1.7865 1.7865 1.8253 1.8253 2.5883 2.5883 2.6438 2.6438 2.6527 2.6527 2.9934 2.9934 6.5053 6.5053 8.3825 8.3825 9.5156 9.5156 9.7491 9.7491 10.0697 10.0697 10.7603 10.7603 10.9495 10.9495 11.0854 11.0854 11.5281 11.5281 11.8960 11.8960 12.3237 12.3237 12.6649 12.6649 12.8413 12.8413 13.0578 13.0578 13.3397 13.3397 13.8286 13.8286 13.8355 13.8355 14.1505 14.1505 14.5239 14.5239 14.7239 14.7239 14.7403 14.7403 14.9053 14.9053 15.7129 15.7129 15.7520 15.7520 16.7455 16.7455 17.0063 17.0063 17.0501 17.0501 17.9874 17.9874 18.5904 18.5904 18.7749 18.7749 19.0282 19.0282 19.1058 19.1058 20.1630 20.1630 21.3657 21.3657 21.8086 21.8086 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 0.8327 0.8327 0.1659 0.1659 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 ( 3221 PWs) bands (ev): 1.7982 1.7982 1.8309 1.8309 2.6048 2.6048 2.6525 2.6525 2.6563 2.6563 3.0131 3.0131 7.5405 7.5405 7.8240 7.8240 9.5138 9.5138 9.7681 9.7681 10.7329 10.7329 10.8047 10.8047 10.9043 10.9043 11.1915 11.1915 11.2594 11.2594 11.3607 11.3607 11.8621 11.8621 11.8740 11.8740 12.9997 12.9997 13.5120 13.5120 13.8130 13.8130 14.0533 14.0533 14.0914 14.0914 14.5158 14.5158 14.7835 14.7835 14.9309 14.9309 15.0711 15.0711 15.1798 15.1798 15.2975 15.2975 15.5094 15.5094 15.7160 15.7160 15.9297 15.9297 15.9913 15.9913 16.7005 16.7005 17.6746 17.6746 19.0828 19.0828 19.6325 19.6325 20.2059 20.2059 20.7375 20.7375 21.8486 21.8486 22.2748 22.2748 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 0.1414 ( 3224 PWs) bands (ev): 1.7987 1.7987 1.8305 1.8305 2.6057 2.6057 2.6512 2.6512 2.6556 2.6556 3.0600 3.0600 7.0332 7.0332 8.2810 8.2810 9.4899 9.4899 9.7490 9.7490 10.5252 10.5252 10.8864 10.8864 10.9194 10.9194 11.2421 11.2421 11.3938 11.3938 11.5505 11.5505 11.9779 11.9779 12.1147 12.1147 12.9691 12.9691 13.2797 13.2797 13.3613 13.3613 13.8710 13.8710 14.1200 14.1200 14.3108 14.3108 14.4464 14.4464 14.6915 14.6915 14.9770 14.9770 15.1979 15.1979 15.3916 15.3916 15.7336 15.7336 15.9899 15.9899 16.2816 16.2816 16.6208 16.6208 16.7060 16.7060 18.2147 18.2147 18.6405 18.6405 19.0155 19.0155 20.0181 20.0181 20.8723 20.8723 21.5325 21.5325 22.4480 22.4480 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 0.1429-0.2827 ( 3212 PWs) bands (ev): 1.7991 1.7991 1.8301 1.8301 2.6066 2.6066 2.6499 2.6499 2.6551 2.6551 3.1092 3.1092 6.7496 6.7496 8.5542 8.5542 9.4384 9.4384 9.7218 9.7218 10.3214 10.3214 10.8910 10.8910 11.0522 11.0522 11.2039 11.2039 11.6055 11.6055 11.8175 11.8175 12.1787 12.1787 12.4467 12.4467 12.6268 12.6268 13.0267 13.0267 13.1549 13.1549 13.5654 13.5654 13.8623 13.8623 14.1642 14.1642 14.4067 14.4067 14.7852 14.7852 14.9685 14.9685 15.1809 15.1809 15.4484 15.4484 15.7090 15.7090 16.2652 16.2652 16.5421 16.5421 16.6146 16.6146 17.6490 17.6490 17.9115 17.9115 18.2308 18.2308 19.3293 19.3293 19.7024 19.7024 20.4323 20.4323 21.4610 21.4610 22.2461 22.2461 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 0.2857-0.0000 ( 3223 PWs) bands (ev): 1.8246 1.8246 1.8435 1.8435 2.6371 2.6371 2.6620 2.6620 2.6838 2.6838 3.3195 3.3195 7.8609 7.8609 8.4668 8.4668 9.5081 9.5081 9.8294 9.8294 10.6156 10.6156 10.9519 10.9519 11.1489 11.1489 11.3750 11.3750 11.5713 11.5713 11.7461 11.7461 11.9915 11.9915 12.0478 12.0478 12.4353 12.4353 13.1414 13.1414 13.4668 13.4668 13.5950 13.5950 13.9865 13.9865 14.2630 14.2630 14.3943 14.3943 14.5272 14.5272 14.6512 14.6512 14.7754 14.7754 14.9708 14.9708 15.1479 15.1479 15.3111 15.3111 15.5492 15.5492 15.8794 15.8794 16.2447 16.2447 18.0719 18.0719 18.4813 18.4813 18.6329 18.6329 20.1748 20.1748 20.7423 20.7423 22.3626 22.3626 22.6805 22.6805 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 0.1414 ( 3216 PWs) bands (ev): 1.8250 1.8250 1.8427 1.8427 2.6373 2.6373 2.6595 2.6595 2.6837 2.6837 3.3520 3.3520 7.6295 7.6295 8.6788 8.6788 9.4152 9.4152 9.8055 9.8055 10.7995 10.7995 11.0261 11.0261 11.1738 11.1738 11.2820 11.2820 11.5967 11.5967 11.7310 11.7310 12.0984 12.0984 12.1752 12.1752 12.5764 12.5764 12.7932 12.7932 13.0930 13.0930 13.7435 13.7435 13.7927 13.7927 14.0098 14.0098 14.2180 14.2180 14.4784 14.4784 14.6616 14.6616 14.8659 14.8659 15.0206 15.0206 15.3742 15.3742 15.4445 15.4445 15.8519 15.8519 16.0297 16.0297 16.2429 16.2429 17.4383 17.4383 19.0930 19.0930 19.2282 19.2282 19.7325 19.7325 20.9577 20.9577 21.9908 21.9908 22.5602 22.5602 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 0.2857-0.2827 ( 3224 PWs) bands (ev): 1.8253 1.8253 1.8418 1.8418 2.6372 2.6372 2.6573 2.6573 2.6836 2.6836 3.3852 3.3852 7.4488 7.4488 8.9840 8.9840 9.1819 9.1819 9.7804 9.7804 10.8226 10.8226 11.2445 11.2445 11.2579 11.2579 11.3203 11.3203 11.5317 11.5317 11.7055 11.7055 12.1612 12.1612 12.2757 12.2757 12.5564 12.5564 12.6871 12.6871 13.0134 13.0134 13.4956 13.4956 13.6072 13.6072 13.7359 13.7359 14.1968 14.1968 14.4962 14.4962 14.5966 14.5966 15.0001 15.0001 15.0442 15.0442 15.4975 15.4975 15.8155 15.8155 15.8282 15.8282 16.0021 16.0021 16.4653 16.4653 17.3366 17.3366 18.7164 18.7164 19.9015 19.9015 20.4220 20.4220 20.5544 20.5544 21.3103 21.3103 22.5549 22.5549 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 ( 3215 PWs) bands (ev): 1.8402 1.8402 1.8578 1.8578 2.6516 2.6516 2.6704 2.6704 2.7187 2.7187 3.5894 3.5894 8.3201 8.3201 9.2315 9.2315 9.5832 9.5832 9.8513 9.8513 10.0033 10.0033 10.9337 10.9337 11.1299 11.1299 11.7803 11.7803 11.8275 11.8275 12.0790 12.0790 12.1859 12.1859 12.3946 12.3946 12.5039 12.5039 12.7682 12.7682 13.1615 13.1615 13.2515 13.2515 13.6306 13.6306 13.7230 13.7230 13.8302 13.8302 13.9268 13.9268 14.5146 14.5146 14.6408 14.6408 14.6498 14.6498 14.9037 14.9037 14.9144 14.9144 15.6873 15.6873 15.8721 15.8721 16.0852 16.0852 17.0570 17.0570 17.7270 17.7270 19.2170 19.2170 20.1632 20.1632 21.5808 21.5808 22.2722 22.2722 22.9657 22.9657 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 0.1066 0.1066 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 0.1414 ( 3210 PWs) bands (ev): 1.8403 1.8403 1.8570 1.8570 2.6503 2.6503 2.6691 2.6691 2.7186 2.7186 3.6101 3.6101 8.3942 8.3942 8.9371 8.9371 9.5559 9.5559 9.8879 9.8879 10.1582 10.1582 11.1389 11.1389 11.2716 11.2716 11.7240 11.7240 11.8476 11.8476 12.1215 12.1215 12.2050 12.2050 12.3233 12.3233 12.4449 12.4449 12.7437 12.7437 12.9644 12.9644 13.2642 13.2642 13.5220 13.5220 13.6288 13.6288 13.7463 13.7463 13.8537 13.8537 14.3159 14.3159 14.5517 14.5517 14.8440 14.8440 14.9170 14.9170 15.0560 15.0560 15.4646 15.4646 15.7452 15.7452 16.1205 16.1205 17.3751 17.3751 18.6023 18.6023 19.6627 19.6627 19.9748 19.9748 21.3093 21.3093 21.8233 21.8233 23.1481 23.1481 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 0.4286-0.2827 ( 3210 PWs) bands (ev): 1.8403 1.8403 1.8561 1.8561 2.6487 2.6487 2.6682 2.6682 2.7186 2.7186 3.6310 3.6310 8.4418 8.4418 8.8493 8.8493 9.3525 9.3525 9.8490 9.8490 10.4744 10.4744 11.2726 11.2726 11.5745 11.5745 11.7167 11.7167 11.7997 11.7997 11.9735 11.9735 12.1199 12.1199 12.1449 12.1449 12.4251 12.4251 12.7502 12.7502 12.9823 12.9823 13.2208 13.2208 13.4415 13.4415 13.5837 13.5837 13.6643 13.6643 13.8681 13.8681 14.2284 14.2284 14.4701 14.4701 14.9404 14.9404 14.9781 14.9781 15.1250 15.1250 15.2560 15.2560 15.3703 15.3703 16.2456 16.2456 18.2137 18.2137 19.2562 19.2562 19.8708 19.8708 20.2437 20.2437 20.4513 20.4513 21.4612 21.4612 23.0855 23.0855 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 ( 3231 PWs) bands (ev): 1.8060 1.8060 1.8362 1.8362 2.6180 2.6180 2.6528 2.6528 2.6653 2.6653 3.1340 3.1340 7.6418 7.6418 8.0445 8.0445 9.4249 9.4249 9.7728 9.7728 10.8138 10.8138 10.9045 10.9045 11.0105 11.0105 11.3155 11.3155 11.4176 11.4176 11.4585 11.4585 11.8307 11.8307 11.9674 11.9674 12.7225 12.7225 13.4235 13.4235 13.6717 13.6717 13.9036 13.9036 14.1428 14.1428 14.3597 14.3597 14.5445 14.5445 14.7459 14.7459 14.8811 14.8811 14.9492 14.9492 15.3443 15.3443 15.4104 15.4104 15.4538 15.4538 15.8121 15.8121 15.9973 15.9973 16.6552 16.6552 17.6924 17.6924 19.0695 19.0695 19.8165 19.8165 20.1043 20.1043 20.8245 20.8245 21.3076 21.3076 21.9134 21.9134 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 0.1414 ( 3222 PWs) bands (ev): 1.8064 1.8064 1.8356 1.8356 2.6188 2.6188 2.6519 2.6519 2.6635 2.6635 3.1749 3.1749 7.2354 7.2354 8.4334 8.4334 9.3964 9.3964 9.7794 9.7794 10.6642 10.6642 10.9343 10.9343 11.1015 11.1015 11.3370 11.3370 11.4149 11.4149 11.5996 11.5996 11.9484 11.9484 12.1440 12.1440 12.6018 12.6018 13.1390 13.1390 13.4670 13.4670 13.7218 13.7218 13.9847 13.9847 14.2146 14.2146 14.4049 14.4049 14.7964 14.7964 14.8744 14.8744 14.9718 14.9718 15.3886 15.3886 15.4878 15.4878 15.6924 15.6924 16.0148 16.0148 16.5248 16.5248 16.8715 16.8715 17.9635 17.9635 18.8074 18.8074 19.3064 19.3064 19.5612 19.5612 20.3754 20.3754 22.0019 22.0019 22.4840 22.4840 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 0.1429-0.2827 ( 3226 PWs) bands (ev): 1.8067 1.8067 1.8350 1.8350 2.6196 2.6196 2.6508 2.6508 2.6622 2.6622 3.2173 3.2173 6.9880 6.9880 8.7204 8.7204 9.3151 9.3151 9.7817 9.7817 10.4891 10.4891 10.9684 10.9684 11.2246 11.2246 11.2570 11.2570 11.5707 11.5707 11.7949 11.7949 12.1132 12.1132 12.2438 12.2438 12.6335 12.6335 12.7608 12.7608 13.1771 13.1771 13.4075 13.4075 13.6889 13.6889 14.1299 14.1299 14.6329 14.6329 14.7889 14.7889 15.0370 15.0370 15.0654 15.0654 15.4597 15.4597 15.4924 15.4924 15.8084 15.8084 16.1749 16.1749 16.5812 16.5812 17.8735 17.8735 18.1290 18.1290 18.4102 18.4102 18.6000 18.6000 18.8391 18.8391 20.9992 20.9992 21.4841 21.4841 22.6029 22.6029 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 = 0.1429 0.2857-0.0000 ( 3217 PWs) bands (ev): 1.8234 1.8234 1.8471 1.8471 2.6368 2.6368 2.6648 2.6648 2.6870 2.6870 3.4243 3.4243 7.9173 7.9173 8.6511 8.6511 9.4097 9.4097 9.6810 9.6810 10.9091 10.9091 11.0026 11.0026 11.1891 11.1891 11.4165 11.4165 11.7972 11.7972 11.8454 11.8454 11.9101 11.9101 12.1377 12.1377 12.3601 12.3601 13.0071 13.0071 13.2471 13.2471 13.4780 13.4780 13.9569 13.9569 14.0509 14.0509 14.2592 14.2592 14.4051 14.4051 14.6066 14.6066 14.7399 14.7399 15.0274 15.0274 15.1351 15.1351 15.3669 15.3669 15.6209 15.6209 15.8693 15.8693 16.4772 16.4772 18.0724 18.0724 18.2400 18.2400 18.7141 18.7141 19.8951 19.8951 20.9974 20.9974 21.9496 21.9496 22.4780 22.4780 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 0.1414 ( 3219 PWs) bands (ev): 1.8236 1.8236 1.8462 1.8462 2.6365 2.6365 2.6632 2.6632 2.6863 2.6863 3.4504 3.4504 7.7861 7.7861 8.7902 8.7902 9.3599 9.3599 9.7183 9.7183 10.9438 10.9438 11.0773 11.0773 11.1611 11.1611 11.4297 11.4297 11.6369 11.6369 11.7634 11.7634 12.0401 12.0401 12.2047 12.2047 12.4146 12.4146 12.8708 12.8708 13.1202 13.1202 13.4256 13.4256 13.7460 13.7460 13.8805 13.8805 14.1163 14.1163 14.4376 14.4376 14.6647 14.6647 14.8804 14.8804 15.0403 15.0403 15.3091 15.3091 15.4116 15.4116 15.9007 15.9007 16.1908 16.1908 16.4443 16.4443 17.6381 17.6381 18.3773 18.3773 19.4513 19.4513 19.7006 19.7006 20.3617 20.3617 22.0328 22.0328 22.3918 22.3919 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 0.2857-0.2827 ( 3208 PWs) bands (ev): 1.8238 1.8238 1.8452 1.8452 2.6360 2.6360 2.6616 2.6616 2.6858 2.6858 3.4770 3.4770 7.6678 7.6678 9.0397 9.0397 9.1871 9.1871 9.7535 9.7535 10.8731 10.8731 11.1141 11.1141 11.2320 11.2320 11.5180 11.5180 11.6020 11.6020 11.7033 11.7033 12.0938 12.0938 12.1844 12.1844 12.5205 12.5205 12.7894 12.7894 12.8785 12.8785 13.3234 13.3234 13.4966 13.4966 13.8289 13.8289 14.0861 14.0861 14.5073 14.5073 14.6765 14.6765 14.9452 14.9452 15.0392 15.0392 15.4511 15.4511 15.5478 15.5478 16.0748 16.0748 16.3449 16.3449 16.6384 16.6384 17.5334 17.5334 18.5791 18.5791 19.0252 19.0252 19.7797 19.7797 20.7301 20.7301 20.9396 20.9396 22.9313 22.9313 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 ( 3206 PWs) bands (ev): 1.8381 1.8381 1.8539 1.8539 2.6440 2.6440 2.6740 2.6740 2.7144 2.7144 3.6783 3.6783 8.3375 8.3375 9.1927 9.1927 9.4229 9.4229 9.6490 9.6490 10.6112 10.6112 10.9980 10.9980 11.1432 11.1432 11.8000 11.8000 11.8822 11.8822 12.0307 12.0307 12.1469 12.1469 12.2833 12.2833 12.4923 12.4923 12.6669 12.6669 12.9473 12.9473 13.1885 13.1885 13.7206 13.7206 13.7692 13.7692 13.9055 13.9055 14.2477 14.2477 14.4120 14.4120 14.5678 14.5678 14.8628 14.8628 15.0853 15.0853 15.1233 15.1233 15.6449 15.6449 15.7378 15.7378 16.2769 16.2769 17.0435 17.0435 17.7451 17.7451 18.3673 18.3673 20.6903 20.6903 21.5520 21.5520 21.7681 21.7681 22.3636 22.3636 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 0.2432 0.2432 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 0.1414 ( 3205 PWs) bands (ev): 1.8381 1.8381 1.8530 1.8530 2.6422 2.6422 2.6733 2.6733 2.7140 2.7140 3.6934 3.6934 8.4454 8.4454 9.0349 9.0349 9.4542 9.4542 9.6424 9.6424 10.5764 10.5764 11.1326 11.1326 11.2683 11.2683 11.6866 11.6866 11.8323 11.8323 12.0320 12.0320 12.1690 12.1690 12.3226 12.3226 12.4473 12.4473 12.6404 12.6404 12.8777 12.8777 13.0719 13.0719 13.5522 13.5522 13.7262 13.7262 13.8841 13.8841 14.1697 14.1697 14.4760 14.4760 14.5824 14.5824 14.8875 14.8875 15.0569 15.0569 15.2071 15.2071 15.4556 15.4556 15.8502 15.8502 16.1048 16.1048 17.3604 17.3604 18.5003 18.5003 18.8290 18.8290 20.3505 20.3505 21.1382 21.1382 21.6139 21.6139 22.1447 22.1448 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 0.4286-0.2827 ( 3198 PWs) bands (ev): 1.8380 1.8380 1.8520 1.8520 2.6404 2.6404 2.6728 2.6728 2.7138 2.7138 3.7085 3.7085 8.6306 8.6306 8.8343 8.8343 9.4121 9.4121 9.6801 9.6801 10.5722 10.5722 11.2101 11.2101 11.5349 11.5349 11.6392 11.6392 11.7159 11.7159 11.9766 11.9766 12.0752 12.0752 12.2892 12.2892 12.3883 12.3883 12.5343 12.5343 12.9236 12.9236 13.0982 13.0982 13.5516 13.5516 13.6630 13.6630 13.7861 13.7861 14.1537 14.1537 14.4173 14.4173 14.5514 14.5514 14.9417 14.9417 15.0903 15.0903 15.1757 15.1757 15.3882 15.3882 15.6355 15.6355 16.1953 16.1953 18.2497 18.2497 18.8829 18.8829 19.4734 19.4734 20.0599 20.0599 20.2429 20.2429 20.9863 20.9863 22.3650 22.3650 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 ( 3211 PWs) bands (ev): 1.8246 1.8246 1.8496 1.8496 2.6276 2.6276 2.6822 2.6822 2.6940 2.6940 3.6726 3.6726 8.0729 8.0729 9.1368 9.1368 9.2894 9.2894 9.4583 9.4583 10.9981 10.9981 11.3036 11.3036 11.3831 11.3831 11.5843 11.5843 11.8267 11.8267 11.9197 11.9197 12.0647 12.0647 12.1914 12.1914 12.4530 12.4530 12.6189 12.6189 12.9668 12.9668 13.1297 13.1297 13.7592 13.7592 14.0857 14.0857 14.1988 14.1988 14.3217 14.3217 14.4038 14.4038 14.6882 14.6882 14.9418 14.9418 15.1481 15.1481 15.4205 15.4205 15.6764 15.6764 15.9322 15.9322 16.6396 16.6396 17.8464 17.8464 17.9866 17.9866 18.5322 18.5322 19.0014 19.0014 20.7587 20.7587 21.1899 21.1899 22.4855 22.4855 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 0.1414 ( 3211 PWs) bands (ev): 1.8246 1.8246 1.8485 1.8485 2.6266 2.6266 2.6801 2.6801 2.6942 2.6942 3.6854 3.6854 8.1601 8.1601 9.0190 9.0190 9.3600 9.3600 9.5267 9.5267 10.9967 10.9967 11.1884 11.1884 11.3559 11.3559 11.5275 11.5275 11.7144 11.7144 11.8671 11.8671 12.0075 12.0075 12.2649 12.2649 12.4532 12.4532 12.5993 12.5993 12.9284 12.9284 13.2085 13.2085 13.6786 13.6786 13.8711 13.8711 14.1717 14.1717 14.3542 14.3542 14.4956 14.4956 14.7362 14.7362 15.0449 15.0449 15.2414 15.2414 15.4688 15.4688 15.7357 15.7357 16.1773 16.1773 16.6188 16.6188 17.9069 17.9069 18.0833 18.0833 18.2211 18.2211 19.4673 19.4673 20.7068 20.7068 21.4743 21.4743 21.6662 21.6662 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 0.2857-0.2827 ( 3210 PWs) bands (ev): 1.8246 1.8246 1.8474 1.8474 2.6255 2.6255 2.6781 2.6781 2.6944 2.6944 3.6982 3.6982 8.2712 8.2712 8.9045 8.9045 9.4169 9.4169 9.5941 9.5941 10.8678 10.8678 10.9891 10.9891 11.4218 11.4218 11.6056 11.6056 11.7125 11.7125 11.9442 11.9442 12.0142 12.0142 12.1554 12.1554 12.4557 12.4557 12.5280 12.5280 12.7396 12.7396 13.2152 13.2152 13.6110 13.6110 13.7069 13.7069 14.2234 14.2234 14.3793 14.3793 14.6931 14.6931 14.8049 14.8049 15.0690 15.0690 15.3994 15.3994 15.5044 15.5044 15.7036 15.7036 16.1596 16.1596 16.9543 16.9543 17.7861 17.7861 18.2347 18.2347 18.3976 18.3976 19.2995 19.2995 20.5409 20.5409 20.6142 20.6142 22.5730 22.5731 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 0.9956 0.9956 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 ( 3208 PWs) bands (ev): 1.8307 1.8307 1.8451 1.8451 2.6197 2.6197 2.6843 2.6843 2.7142 2.7142 3.8858 3.8858 8.3809 8.3809 8.9129 8.9129 9.3302 9.3302 9.8521 9.8521 11.0316 11.0316 11.1775 11.1775 11.2846 11.2846 11.6149 11.6149 11.7785 11.7785 12.0249 12.0249 12.1533 12.1533 12.3743 12.3743 12.4914 12.4914 12.5720 12.5720 12.8636 12.8636 13.1925 13.1925 13.6807 13.6807 13.9629 13.9629 14.0908 14.0908 14.2220 14.2220 14.5447 14.5447 14.6840 14.6840 15.0996 15.0996 15.3379 15.3379 15.4721 15.4721 15.5500 15.5500 15.8206 15.8206 16.4280 16.4280 16.8545 16.8545 17.6930 17.6930 17.9499 17.9499 19.2173 19.2173 20.6362 20.6362 21.1378 21.1378 21.9497 21.9497 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 = 0.2857 0.4286 0.1414 ( 3193 PWs) bands (ev): 1.8306 1.8306 1.8439 1.8439 2.6182 2.6182 2.6834 2.6834 2.7138 2.7138 3.8904 3.8904 8.5243 8.5243 9.0033 9.0033 9.2711 9.2711 9.8076 9.8076 10.9390 10.9390 11.0577 11.0577 11.3508 11.3508 11.5499 11.5499 11.8237 11.8237 11.9103 11.9103 12.0271 12.0271 12.3560 12.3560 12.4375 12.4375 12.7445 12.7445 12.9451 12.9451 13.1749 13.1749 13.6496 13.6496 13.9185 13.9185 14.0310 14.0310 14.2887 14.2887 14.4409 14.4409 14.7361 14.7361 14.9895 14.9895 15.3059 15.3059 15.4005 15.4005 15.5009 15.5009 15.8836 15.8836 16.2047 16.2047 17.2890 17.2890 18.0550 18.0550 18.4123 18.4123 19.3800 19.3800 20.4245 20.4245 21.0066 21.0066 21.5111 21.5111 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 0.4286-0.2827 ( 3204 PWs) bands (ev): 1.8305 1.8305 1.8427 1.8427 2.6166 2.6166 2.6825 2.6825 2.7134 2.7134 3.8949 3.8949 8.7603 8.7603 9.0380 9.0380 9.1963 9.1963 9.7400 9.7400 10.7456 10.7456 11.0525 11.0525 11.2828 11.2828 11.7119 11.7119 11.8374 11.8374 11.8848 11.8848 11.9945 11.9945 12.2105 12.2105 12.3738 12.3738 12.7184 12.7184 12.9380 12.9380 13.2635 13.2635 13.7037 13.7037 13.8294 13.8294 13.9596 13.9596 14.3368 14.3368 14.5377 14.5377 14.7135 14.7135 14.8704 14.8704 15.1922 15.1922 15.3599 15.3599 15.4563 15.4563 15.8697 15.8697 16.2549 16.2549 17.5729 17.5729 18.5786 18.5786 18.8140 18.8140 19.7375 19.7375 20.1591 20.1591 20.3184 20.3184 21.1330 21.1330 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 ( 3194 PWs) bands (ev): 1.8220 1.8220 1.8384 1.8384 2.5989 2.5989 2.6853 2.6853 2.7267 2.7267 4.0602 4.0602 8.5027 8.5027 8.7270 8.7270 9.1311 9.1311 10.3464 10.3464 10.8641 10.8641 11.0812 11.0812 11.2306 11.2306 11.4779 11.4779 11.6891 11.6891 12.1057 12.1057 12.3253 12.3253 12.5669 12.5669 12.7455 12.7455 12.7950 12.7950 12.9535 12.9535 13.2436 13.2436 13.5907 13.5907 14.0687 14.0687 14.2637 14.2637 14.3952 14.3952 14.4545 14.4545 14.8347 14.8347 15.0126 15.0126 15.2560 15.2560 15.5379 15.5379 15.6914 15.6914 16.1181 16.1181 16.3160 16.3160 16.7183 16.7183 17.4344 17.4344 17.9268 17.9268 18.3146 18.3146 19.7938 19.7938 20.7215 20.7215 21.1942 21.1943 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 0.1414 ( 3201 PWs) bands (ev): 1.8220 1.8220 1.8369 1.8369 2.5974 2.5974 2.6844 2.6844 2.7262 2.7262 4.0599 4.0599 8.5907 8.5907 8.7779 8.7779 9.1842 9.1842 10.3441 10.3441 10.8673 10.8673 10.9169 10.9169 11.2815 11.2815 11.4681 11.4681 11.6650 11.6650 11.7739 11.7739 12.4524 12.4524 12.5908 12.5908 12.7070 12.7070 12.9785 12.9785 13.1278 13.1278 13.4031 13.4031 13.6827 13.6827 13.8374 13.8374 13.9697 13.9697 14.1871 14.1871 14.3745 14.3745 14.6416 14.6416 14.8867 14.8867 15.2598 15.2598 15.5377 15.5377 15.5886 15.5886 15.8121 15.8121 16.6238 16.6238 17.2516 17.2516 17.6427 17.6427 17.9953 17.9953 18.4272 18.4272 20.0485 20.0485 21.0731 21.0731 21.2326 21.2326 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 0.4286-0.2827 ( 3210 PWs) bands (ev): 1.8220 1.8220 1.8354 1.8354 2.5959 2.5959 2.6834 2.6834 2.7258 2.7258 4.0597 4.0597 8.6847 8.6847 8.8419 8.8419 9.2324 9.2324 10.3439 10.3439 10.7775 10.7775 10.9292 10.9292 10.9935 10.9935 11.6008 11.6008 11.7461 11.7461 11.8555 11.8555 12.3352 12.3352 12.5638 12.5638 12.5918 12.5918 12.8458 12.8458 13.2942 13.2942 13.5407 13.5407 13.7365 13.7365 13.7716 13.7716 13.9138 13.9138 14.1314 14.1314 14.2797 14.2797 14.7437 14.7437 14.8288 14.8288 14.8482 14.8482 15.2580 15.2580 15.5575 15.5575 15.8954 15.8954 16.7737 16.7737 17.4964 17.4964 17.8944 17.8944 18.0256 18.0256 18.6281 18.6281 20.4962 20.4962 21.3796 21.3796 21.6404 21.6404 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 17.0281 ev ! total energy = -480.26670695 Ry Harris-Foulkes estimate = -480.26670695 Ry estimated scf accuracy < 6.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 48.96230608 Ry hartree contribution = 53.14342293 Ry xc contribution = -169.84097671 Ry ewald contribution = -412.53137426 Ry smearing contrib. (-TS) = -0.00008501 Ry convergence has been achieved in 11 iterations Writing output data file InPPt5.save init_run : 2.06s CPU 2.16s WALL ( 1 calls) electrons : 63.50s CPU 64.61s WALL ( 1 calls) Called by init_run: wfcinit : 1.54s CPU 1.59s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 52.51s CPU 53.50s WALL ( 12 calls) sum_band : 9.15s CPU 9.22s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 1.87s CPU 1.91s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.15s WALL ( 750 calls) cegterg : 50.06s CPU 50.88s WALL ( 360 calls) Called by sum_band: sum_band:bec : 2.87s CPU 2.87s WALL ( 360 calls) addusdens : 1.46s CPU 1.48s WALL ( 12 calls) Called by *egterg: h_psi : 25.90s CPU 26.37s WALL ( 1442 calls) s_psi : 3.91s CPU 3.93s WALL ( 1442 calls) g_psi : 0.07s CPU 0.07s WALL ( 1052 calls) cdiaghg : 16.23s CPU 16.41s WALL ( 1382 calls) cegterg:over : 2.10s CPU 2.11s WALL ( 1052 calls) cegterg:upda : 1.32s CPU 1.38s WALL ( 1052 calls) cegterg:last : 0.58s CPU 0.63s WALL ( 382 calls) cdiaghg:chol : 0.91s CPU 0.97s WALL ( 1382 calls) cdiaghg:inve : 0.68s CPU 0.68s WALL ( 1382 calls) cdiaghg:para : 1.22s CPU 1.23s WALL ( 2764 calls) Called by h_psi: h_psi:vloc : 17.88s CPU 18.30s WALL ( 1442 calls) h_psi:vnl : 7.92s CPU 7.99s WALL ( 1442 calls) add_vuspsi : 4.72s CPU 4.66s WALL ( 1442 calls) General routines calbec : 4.29s CPU 4.45s WALL ( 1802 calls) fft : 0.15s CPU 0.13s WALL ( 366 calls) ffts : 0.01s CPU 0.01s WALL ( 96 calls) fftw : 18.88s CPU 19.17s WALL ( 406468 calls) interpolate : 0.06s CPU 0.05s WALL ( 96 calls) Parallel routines fft_scatter : 9.44s CPU 9.62s WALL ( 406930 calls) PWSCF : 1m 9.95s CPU 1m12.60s WALL This run was terminated on: 19:48:39 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=