Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:16:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 20 6 1677 422 66 Max 52 21 7 1682 447 70 Sum 3713 1489 437 120921 31239 4917 bravais-lattice index = 14 lattice parameter (alat) = 10.3784 a.u. unit-cell volume = 794.8583 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 86.00 number of Kohn-Sham states= 104 kinetic-energy cutoff = 44.0000 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)= 10.378375 celldm(2)= 1.000000 celldm(3)= 0.711052 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.711052 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.406366 ) PseudoPot. # 1 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. # 2 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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 Pt 10.00 195.08400 Pt( 1.00) Ga 13.00 69.72300 Ga( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.2009094), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4018189), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.6027283), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.2009094), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.4018189), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.6027283), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.2009094), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.4018189), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.6027283), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.2009094), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.4018189), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.6027283), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.2009094), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.4018189), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.6027283), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.2009094), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.4018189), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.6027283), wk = 0.0457143 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.1428571), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.2857143), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.4285714), wk = 0.0457143 Dense grid: 120921 G-vectors FFT dimensions: ( 72, 72, 50) Smooth grid: 31239 G-vectors FFT dimensions: ( 45, 45, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 122, 104) NL pseudopotentials 0.25 Mb ( 61, 272) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1679) G-vector shells 0.01 Mb ( 865) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.77 Mb ( 122, 416) Each subspace H/S matrix 0.07 Mb ( 69, 69) Each matrix 0.86 Mb ( 272, 2, 104) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 85.99354, renormalised to 86.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 47.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 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 = 4.12E-04, avg # of iterations = 4.1 total cpu time spent up to now is 24.9 secs total energy = -733.10753448 Ry Harris-Foulkes estimate = -733.45797348 Ry estimated scf accuracy < 0.55697593 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-04, avg # of iterations = 3.1 total cpu time spent up to now is 34.5 secs total energy = -733.18161800 Ry Harris-Foulkes estimate = -733.39576256 Ry estimated scf accuracy < 0.38734503 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-04, avg # of iterations = 2.0 total cpu time spent up to now is 42.8 secs total energy = -733.28363630 Ry Harris-Foulkes estimate = -733.29731004 Ry estimated scf accuracy < 0.02819841 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-05, avg # of iterations = 4.8 total cpu time spent up to now is 54.2 secs total energy = -733.28810652 Ry Harris-Foulkes estimate = -733.29253634 Ry estimated scf accuracy < 0.00934072 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 3.3 total cpu time spent up to now is 63.3 secs total energy = -733.29006984 Ry Harris-Foulkes estimate = -733.29196877 Ry estimated scf accuracy < 0.00584413 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-06, avg # of iterations = 1.5 total cpu time spent up to now is 69.9 secs total energy = -733.29094244 Ry Harris-Foulkes estimate = -733.29096115 Ry estimated scf accuracy < 0.00004054 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-08, avg # of iterations = 4.3 total cpu time spent up to now is 84.1 secs total energy = -733.29100802 Ry Harris-Foulkes estimate = -733.29101195 Ry estimated scf accuracy < 0.00001433 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 1.4 total cpu time spent up to now is 90.8 secs total energy = -733.29100947 Ry Harris-Foulkes estimate = -733.29100957 Ry estimated scf accuracy < 0.00000030 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-10, avg # of iterations = 4.0 total cpu time spent up to now is 102.8 secs total energy = -733.29100968 Ry Harris-Foulkes estimate = -733.29100972 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-10, avg # of iterations = 1.0 total cpu time spent up to now is 109.1 secs total energy = -733.29100969 Ry Harris-Foulkes estimate = -733.29100969 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-11, avg # of iterations = 3.0 total cpu time spent up to now is 117.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3891 PWs) bands (ev): 1.9876 1.9876 1.9897 1.9897 2.0214 2.0214 2.0258 2.0258 2.4318 2.4318 2.4326 2.4326 2.4460 2.4460 2.4588 2.4588 2.4780 2.4780 2.5029 2.5029 5.8511 5.8511 9.4003 9.4003 9.4981 9.4981 10.4209 10.4209 10.6159 10.6159 11.0601 11.0601 11.0740 11.0740 11.1250 11.1250 11.3086 11.3086 11.3448 11.3448 11.5676 11.5676 12.1067 12.1067 12.1479 12.1479 12.3493 12.3493 12.3786 12.3786 13.1405 13.1405 13.4398 13.4398 14.4023 14.4023 14.4243 14.4243 14.4990 14.4990 14.5378 14.5378 14.5640 14.5640 15.0555 15.0555 15.0696 15.0696 15.4589 15.4589 15.5210 15.5210 16.0424 16.0424 16.1674 16.1674 16.4395 16.4395 16.8373 16.8373 16.9747 16.9747 17.2064 17.2064 17.2277 17.2277 17.2453 17.2453 17.8922 17.8922 17.9133 17.9133 18.7571 18.7571 18.8364 18.8364 21.3621 21.3621 23.1612 23.1612 24.6289 24.6289 24.7670 24.7670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9928 0.9928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2009 ( 3947 PWs) bands (ev): 1.9914 1.9914 1.9969 1.9969 2.0178 2.0178 2.0219 2.0219 2.4359 2.4359 2.4404 2.4404 2.4503 2.4503 2.4544 2.4544 2.4779 2.4779 2.4976 2.4976 6.0998 6.0998 9.1094 9.1094 9.6614 9.6614 10.4680 10.4680 10.6211 10.6211 11.0980 11.0980 11.1762 11.1762 11.1893 11.1893 11.2852 11.2852 11.3802 11.3802 11.4876 11.4876 12.0532 12.0532 12.3881 12.3881 12.5082 12.5082 12.8824 12.8824 13.2308 13.2308 13.3770 13.3770 14.0438 14.0438 14.2061 14.2061 14.3135 14.3135 14.6929 14.6929 14.8034 14.8034 14.8486 14.8486 15.2545 15.2545 15.4281 15.4281 15.7443 15.7443 15.8081 15.8081 15.9833 15.9833 15.9996 15.9996 16.4179 16.4179 16.5675 16.5675 16.7093 16.7093 16.9976 16.9976 17.6633 17.6633 18.5388 18.5388 18.5762 18.5762 18.6405 18.6405 18.7108 18.7108 21.5948 21.5948 21.9307 21.9307 23.9837 23.9837 24.0965 24.0966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9620 0.9620 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4018 ( 3912 PWs) bands (ev): 2.0000 2.0000 2.0100 2.0100 2.0129 2.0129 2.0134 2.0134 2.4359 2.4359 2.4450 2.4450 2.4608 2.4608 2.4656 2.4656 2.4793 2.4793 2.4884 2.4884 6.8206 6.8206 8.6550 8.6550 9.9688 9.9688 10.5055 10.5055 10.5614 10.5614 10.8000 10.8000 10.8064 10.8064 11.3346 11.3346 11.4471 11.4471 11.5562 11.5562 12.0099 12.0099 12.5878 12.5878 12.5983 12.5983 13.1567 13.1567 13.3014 13.3014 13.4085 13.4085 13.5702 13.5702 13.6985 13.6985 13.9254 13.9254 13.9529 13.9529 14.2584 14.2584 14.4873 14.4873 15.1658 15.1658 15.2292 15.2292 15.3191 15.3191 15.4741 15.4741 15.6351 15.6351 15.6943 15.6943 15.7781 15.7781 15.9735 15.9735 16.1365 16.1365 16.5195 16.5195 16.7244 16.7244 17.7097 17.7097 17.9891 17.9891 18.0580 18.0580 20.0338 20.0338 20.2057 20.2057 20.4171 20.4171 20.9835 20.9835 22.3452 22.3452 22.6364 22.6364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6027 ( 3896 PWs) bands (ev): 2.0036 2.0036 2.0050 2.0050 2.0069 2.0069 2.0265 2.0265 2.4240 2.4240 2.4519 2.4519 2.4696 2.4696 2.4774 2.4774 2.4812 2.4812 2.4868 2.4868 7.9024 7.9024 8.3826 8.3826 9.3140 9.3140 10.4747 10.4747 10.4752 10.4752 10.5016 10.5016 10.9006 10.9006 11.4631 11.4631 11.7206 11.7206 11.9636 11.9636 12.6049 12.6049 12.6707 12.6707 12.6853 12.6853 13.0769 13.0769 13.4932 13.4932 13.4973 13.4973 13.5664 13.5664 14.0149 14.0149 14.1765 14.1765 14.3508 14.3508 14.4198 14.4198 14.4867 14.4867 14.7740 14.7740 14.9821 14.9821 15.0551 15.0551 15.1388 15.1388 15.1992 15.1992 15.3500 15.3500 15.4134 15.4134 15.6262 15.6262 16.2150 16.2150 16.3729 16.3729 16.8268 16.8268 17.4403 17.4403 17.5142 17.5142 17.7810 17.7810 19.4852 19.4852 20.3884 20.3884 21.5182 21.5182 21.7478 21.7478 21.8968 21.8968 22.0801 22.0801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.0000 ( 3908 PWs) bands (ev): 1.9927 1.9927 1.9957 1.9957 2.0208 2.0208 2.0245 2.0245 2.4372 2.4372 2.4407 2.4407 2.4498 2.4498 2.4607 2.4607 2.4759 2.4759 2.4974 2.4974 6.0967 6.0967 8.9462 8.9462 9.6572 9.6572 10.4185 10.4185 10.7383 10.7383 11.0899 11.0899 11.1841 11.1841 11.2136 11.2136 11.3566 11.3566 11.4400 11.4400 11.5740 11.5740 11.9466 11.9466 12.0784 12.0784 12.2210 12.2210 12.3573 12.3573 12.9352 12.9352 13.7290 13.7290 14.0737 14.0737 14.3289 14.3289 14.3767 14.3767 14.6052 14.6052 14.8303 14.8303 14.8855 14.8855 15.2425 15.2425 15.5813 15.5813 15.7774 15.7774 15.8206 15.8206 15.9276 15.9276 16.1000 16.1000 16.4191 16.4191 16.4616 16.4616 16.8973 16.8973 17.0373 17.0373 17.5583 17.5583 18.2663 18.2663 18.6497 18.6497 18.7895 18.7895 19.1711 19.1711 21.8506 21.8506 22.9932 22.9932 24.0127 24.0127 24.3527 24.3528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5782 0.5782 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.2009 ( 3912 PWs) bands (ev): 1.9953 1.9953 2.0026 2.0026 2.0167 2.0167 2.0231 2.0231 2.4408 2.4408 2.4463 2.4463 2.4537 2.4537 2.4580 2.4580 2.4765 2.4765 2.4940 2.4940 6.3392 6.3392 8.8883 8.8883 9.8098 9.8098 10.1978 10.1978 10.7644 10.7644 11.0983 11.0983 11.2620 11.2620 11.3176 11.3176 11.4232 11.4232 11.5128 11.5128 11.6036 11.6036 11.9901 11.9901 12.2633 12.2633 12.4592 12.4592 12.6856 12.6856 12.9613 12.9613 13.3690 13.3690 13.6319 13.6319 14.2664 14.2664 14.3708 14.3708 14.6254 14.6254 14.7366 14.7366 14.9084 14.9084 15.3256 15.3256 15.3791 15.3791 15.6828 15.6828 15.7613 15.7613 15.8895 15.8895 16.0571 16.0571 16.1401 16.1401 16.5511 16.5511 16.6655 16.6655 17.0029 17.0029 17.6173 17.6173 18.5530 18.5530 18.6457 18.6457 18.8905 18.8905 19.1671 19.1671 21.3150 21.3150 22.3488 22.3488 23.9943 23.9943 24.1793 24.1794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9451 0.9451 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.4018 ( 3909 PWs) bands (ev): 2.0030 2.0030 2.0097 2.0097 2.0161 2.0161 2.0171 2.0171 2.4404 2.4404 2.4493 2.4493 2.4618 2.4618 2.4693 2.4693 2.4791 2.4791 2.4878 2.4878 7.0394 7.0394 8.6887 8.6887 10.0950 10.0950 10.0994 10.0994 10.7375 10.7375 10.9834 10.9834 11.1390 11.1390 11.2695 11.2695 11.5880 11.5880 11.6612 11.6612 11.9788 11.9788 12.3912 12.3912 12.5125 12.5125 12.8723 12.8723 13.1214 13.1214 13.2400 13.2400 13.2688 13.2688 13.6417 13.6417 13.8078 13.8078 13.9280 13.9280 13.9691 13.9691 14.6779 14.6779 14.9139 14.9139 15.0090 15.0090 15.1737 15.1737 15.3442 15.3442 15.5468 15.5468 15.8971 15.8971 15.9544 15.9544 16.1481 16.1481 16.3810 16.3810 16.5417 16.5417 17.0407 17.0407 17.3511 17.3511 18.1276 18.1276 18.5284 18.5284 19.4965 19.4965 19.9379 19.9379 20.3455 20.3455 21.8509 21.8509 22.2771 22.2771 22.5913 22.5913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5158 0.5158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.6027 ( 3894 PWs) bands (ev): 2.0059 2.0059 2.0095 2.0095 2.0103 2.0103 2.0263 2.0263 2.4307 2.4307 2.4567 2.4567 2.4677 2.4677 2.4772 2.4772 2.4837 2.4837 2.4878 2.4878 8.0763 8.0763 8.5064 8.5064 9.4909 9.4909 10.2671 10.2671 10.6498 10.6498 10.7080 10.7080 11.0686 11.0686 11.4710 11.4710 11.6476 11.6476 12.0113 12.0113 12.5195 12.5195 12.6070 12.6070 12.7121 12.7121 12.8844 12.8844 13.1592 13.1592 13.3025 13.3025 13.4746 13.4746 13.5924 13.5924 13.6848 13.6848 14.0262 14.0262 14.3927 14.3927 14.4466 14.4466 14.7254 14.7254 14.9077 14.9077 14.9946 14.9946 15.0776 15.0776 15.4052 15.4052 15.5489 15.5489 15.6696 15.6696 15.7606 15.7606 16.2800 16.2800 16.4100 16.4100 17.0770 17.0770 17.3147 17.3147 17.6700 17.6700 17.7083 17.7083 19.8354 19.8354 19.9999 19.9999 21.2798 21.2798 21.6826 21.6826 22.0258 22.0258 22.1211 22.1211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0690 0.0690 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.0000 ( 3908 PWs) bands (ev): 2.0024 2.0024 2.0110 2.0110 2.0134 2.0134 2.0219 2.0219 2.4471 2.4471 2.4541 2.4541 2.4610 2.4610 2.4653 2.4653 2.4717 2.4717 2.4821 2.4821 6.8028 6.8028 7.8560 7.8560 10.0721 10.0721 10.4341 10.4341 11.0342 11.0342 11.1469 11.1469 11.2020 11.2020 11.3554 11.3554 11.4616 11.4616 11.6099 11.6099 11.6284 11.6284 11.7207 11.7207 11.9171 11.9171 12.2003 12.2003 12.5323 12.5323 12.8966 12.8966 13.2488 13.2488 13.8676 13.8676 13.9365 13.9365 14.2395 14.2395 14.7421 14.7421 14.9136 14.9136 14.9953 14.9953 15.1860 15.1860 15.4606 15.4606 15.4902 15.4902 15.6127 15.6127 15.8305 15.8305 15.9760 15.9760 16.2781 16.2781 16.3901 16.3901 16.7299 16.7299 16.7615 16.7615 17.2005 17.2005 18.6472 18.6472 18.7704 18.7704 20.2189 20.2189 20.3708 20.3708 21.6723 21.6723 22.0983 22.0983 23.2595 23.2595 24.3407 24.3407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.2009 ( 3907 PWs) bands (ev): 2.0030 2.0030 2.0111 2.0111 2.0154 2.0154 2.0232 2.0232 2.4479 2.4479 2.4528 2.4528 2.4648 2.4648 2.4673 2.4673 2.4736 2.4736 2.4830 2.4830 7.0213 7.0213 8.0085 8.0085 10.1314 10.1314 10.1908 10.1908 11.0877 11.0877 11.1534 11.1534 11.3416 11.3416 11.4788 11.4788 11.5466 11.5466 11.7135 11.7135 11.7413 11.7413 11.8434 11.8434 12.0502 12.0502 12.2905 12.2905 12.6328 12.6328 12.8235 12.8235 13.0101 13.0101 13.4943 13.4943 13.9409 13.9409 14.0519 14.0519 14.6648 14.6648 14.8865 14.8865 14.9560 14.9560 15.1131 15.1131 15.2703 15.2703 15.3385 15.3385 15.4999 15.4999 15.7539 15.7539 15.8418 15.8418 15.9667 15.9667 16.5505 16.5505 16.8764 16.8764 17.1248 17.1248 17.5568 17.5568 18.7283 18.7283 18.8263 18.8263 19.4085 19.4085 20.3592 20.3592 20.8065 20.8065 22.5071 22.5071 23.9776 23.9776 24.1690 24.1690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.4018 ( 3909 PWs) bands (ev): 2.0068 2.0068 2.0097 2.0097 2.0218 2.0218 2.0228 2.0228 2.4483 2.4483 2.4521 2.4521 2.4682 2.4682 2.4746 2.4746 2.4802 2.4802 2.4852 2.4852 7.6404 7.6404 8.3869 8.3869 9.9072 9.9072 10.1638 10.1638 11.1372 11.1372 11.3045 11.3045 11.3657 11.3657 11.4563 11.4563 11.6713 11.6713 11.8505 11.8505 11.9892 11.9892 12.1661 12.1661 12.3636 12.3636 12.6921 12.6921 12.7397 12.7397 12.8776 12.8776 12.9841 12.9841 13.0614 13.0614 13.3397 13.3397 13.5722 13.5722 14.3971 14.3971 14.7201 14.7201 14.8216 14.8216 15.0354 15.0354 15.1302 15.1302 15.2168 15.2168 15.3821 15.3821 15.5300 15.5300 15.7079 15.7079 15.8314 15.8314 16.7321 16.7321 16.7794 16.7794 17.4338 17.4338 17.5255 17.5255 18.6496 18.6496 18.7805 18.7805 19.0171 19.0171 19.4664 19.4664 21.4353 21.4353 22.0320 22.0320 22.4560 22.4560 22.6867 22.6867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.6027 ( 3922 PWs) bands (ev): 2.0102 2.0102 2.0127 2.0127 2.0198 2.0198 2.0252 2.0252 2.4452 2.4452 2.4576 2.4576 2.4686 2.4686 2.4748 2.4748 2.4886 2.4886 2.4900 2.4900 8.4883 8.4883 8.7047 8.7047 9.8283 9.8283 9.9996 9.9996 10.7455 10.7455 10.8924 10.8924 11.3073 11.3073 11.6588 11.6588 11.9798 11.9798 12.0681 12.0681 12.2333 12.2333 12.4872 12.4872 12.5492 12.5492 12.6691 12.6691 12.8395 12.8395 12.9449 12.9449 13.0260 13.0260 13.1602 13.1602 13.2182 13.2182 13.3765 13.3765 14.1009 14.1009 14.6455 14.6455 14.8456 14.8456 14.9044 14.9044 14.9958 14.9958 15.1672 15.1672 15.3137 15.3137 15.4909 15.4909 15.7296 15.7296 15.8835 15.8835 16.1466 16.1466 16.3659 16.3659 16.9868 16.9868 17.1486 17.1486 18.6129 18.6129 18.7334 18.7334 19.6194 19.6194 19.9245 19.9245 20.4462 20.4462 20.9177 20.9177 21.8214 21.8214 21.9755 21.9755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9825 0.9825 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 3923 PWs) bands (ev): 1.9962 1.9962 2.0020 2.0020 2.0195 2.0195 2.0250 2.0250 2.4403 2.4403 2.4493 2.4493 2.4533 2.4533 2.4635 2.4635 2.4734 2.4734 2.4942 2.4942 6.3394 6.3394 8.8965 8.8965 9.7949 9.7949 9.8416 9.8416 10.9499 10.9499 11.1735 11.1735 11.1854 11.1854 11.2745 11.2745 11.3675 11.3675 11.5714 11.5714 11.6894 11.6894 11.8063 11.8063 11.8609 11.8609 12.3424 12.3424 12.5200 12.5200 13.2805 13.2805 13.3982 13.3982 13.9176 13.9176 14.1100 14.1100 14.2638 14.2638 14.5591 14.5591 14.6917 14.6917 14.9879 14.9879 15.1988 15.1988 15.3456 15.3456 15.6836 15.6836 15.7355 15.7355 15.9334 15.9334 16.1057 16.1057 16.2499 16.2499 16.3670 16.3670 16.5170 16.5170 16.8157 16.8157 17.6330 17.6330 19.0605 19.0605 19.1172 19.1172 19.2308 19.2308 19.4236 19.4236 21.3761 21.3761 22.7517 22.7517 23.7573 23.7573 24.6160 24.6161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2000 0.2009 ( 3918 PWs) bands (ev): 1.9991 1.9991 2.0072 2.0072 2.0165 2.0165 2.0240 2.0240 2.4444 2.4444 2.4520 2.4520 2.4573 2.4573 2.4616 2.4616 2.4745 2.4745 2.4922 2.4922 6.5758 6.5758 8.8712 8.8712 9.9095 9.9095 9.9453 9.9453 10.7600 10.7600 11.1232 11.1232 11.1948 11.1948 11.3780 11.3780 11.5091 11.5091 11.6662 11.6662 11.6913 11.6913 12.0069 12.0069 12.2399 12.2399 12.3942 12.3942 12.5910 12.5910 13.0149 13.0149 13.2201 13.2201 13.5257 13.5257 13.9866 13.9866 14.3961 14.3961 14.5636 14.5636 14.7835 14.7835 14.9256 14.9256 15.0282 15.0282 15.2765 15.2765 15.5724 15.5724 15.6664 15.6664 15.7831 15.7831 16.1337 16.1337 16.1526 16.1526 16.4755 16.4755 16.6953 16.6953 16.8174 16.8174 17.3421 17.3421 18.6583 18.6583 19.1627 19.1627 19.4412 19.4412 19.8100 19.8100 21.0488 21.0488 21.8121 21.8121 22.9763 22.9763 24.3045 24.3045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2000 0.4018 ( 3913 PWs) bands (ev): 2.0064 2.0064 2.0116 2.0116 2.0178 2.0178 2.0194 2.0194 2.4449 2.4449 2.4528 2.4528 2.4640 2.4640 2.4718 2.4718 2.4785 2.4785 2.4891 2.4891 7.2561 7.2561 8.7605 8.7605 10.0979 10.0979 10.2329 10.2329 10.5505 10.5505 11.0517 11.0517 11.2955 11.2955 11.4696 11.4696 11.5338 11.5338 11.8559 11.8559 11.8929 11.8929 12.1495 12.1495 12.5407 12.5407 12.8103 12.8103 12.9252 12.9252 13.0284 13.0284 13.1562 13.1562 13.3171 13.3171 13.5196 13.5196 13.8572 13.8572 14.0882 14.0882 14.8283 14.8283 14.9838 14.9838 15.0520 15.0520 15.1772 15.1772 15.3286 15.3286 15.5003 15.5003 15.7781 15.7781 15.9405 15.9405 16.0630 16.0630 16.0992 16.0992 16.6092 16.6092 17.0018 17.0018 17.0526 17.0526 18.7807 18.7807 18.8777 18.8777 18.9666 18.9666 19.9832 19.9832 21.0086 21.0086 21.2747 21.2747 21.7093 21.7093 23.6311 23.6311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9492 0.9492 0.3085 0.3085 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2000 0.6027 ( 3922 PWs) bands (ev): 2.0095 2.0095 2.0125 2.0125 2.0133 2.0133 2.0261 2.0261 2.4367 2.4367 2.4603 2.4603 2.4670 2.4670 2.4765 2.4765 2.4869 2.4869 2.4900 2.4900 8.2491 8.2491 8.6393 8.6393 9.6766 9.6766 10.3890 10.3890 10.5018 10.5018 10.9233 10.9233 11.1696 11.1696 11.5011 11.5011 11.6346 11.6346 11.9448 11.9448 12.4105 12.4105 12.5512 12.5512 12.6190 12.6190 12.7292 12.7292 13.0486 13.0486 13.1473 13.1473 13.3384 13.3384 13.4254 13.4254 13.6964 13.6964 13.7939 13.7939 14.0202 14.0202 14.3739 14.3739 14.6083 14.6083 15.0203 15.0203 15.1140 15.1140 15.1953 15.1953 15.3340 15.3340 15.5326 15.5326 15.7835 15.7835 15.9326 15.9326 16.0879 16.0879 16.3101 16.3101 16.7956 16.7956 16.9566 16.9566 17.9741 17.9741 18.0658 18.0658 19.4053 19.4053 20.2582 20.2582 20.5992 20.5992 22.0953 22.0953 22.5526 22.5526 22.6604 22.6604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.4000-0.0000 ( 3922 PWs) bands (ev): 2.0042 2.0042 2.0132 2.0132 2.0155 2.0155 2.0243 2.0243 2.4491 2.4491 2.4566 2.4566 2.4641 2.4641 2.4692 2.4692 2.4707 2.4707 2.4846 2.4846 7.0348 7.0348 8.0569 8.0569 9.8822 9.8822 10.0549 10.0549 10.8180 10.8180 11.0459 11.0459 11.2771 11.2771 11.4348 11.4348 11.5169 11.5169 11.6017 11.6017 11.6557 11.6557 11.9358 11.9358 12.0840 12.0840 12.3688 12.3688 12.7609 12.7609 13.0676 13.0676 13.3127 13.3127 13.6731 13.6731 13.8397 13.8397 14.0602 14.0602 14.4635 14.4635 14.6266 14.6266 14.7175 14.7175 15.1225 15.1225 15.2127 15.2127 15.3526 15.3526 15.4331 15.4331 15.7472 15.7472 15.9427 15.9427 16.1106 16.1106 16.3754 16.3754 16.5459 16.5459 16.8514 16.8514 17.3988 17.3988 19.3796 19.3796 19.6060 19.6060 20.5200 20.5200 20.6385 20.6385 21.2653 21.2653 22.2962 22.2962 22.8603 22.8603 24.0518 24.0518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.4000 0.2009 ( 3914 PWs) bands (ev): 2.0061 2.0061 2.0127 2.0127 2.0181 2.0181 2.0245 2.0245 2.4514 2.4514 2.4568 2.4568 2.4647 2.4647 2.4703 2.4703 2.4739 2.4739 2.4856 2.4856 7.2480 7.2480 8.2034 8.2034 9.9185 9.9185 10.1541 10.1541 10.9410 10.9410 10.9943 10.9943 11.2689 11.2689 11.4124 11.4124 11.6295 11.6295 11.7455 11.7455 11.8259 11.8259 12.0303 12.0303 12.0845 12.0845 12.3911 12.3911 12.7305 12.7305 12.9666 12.9666 13.0960 13.0960 13.3324 13.3324 13.6826 13.6826 13.8496 13.8496 14.5866 14.5866 14.7160 14.7160 14.9278 14.9278 15.0139 15.0139 15.1574 15.1574 15.2744 15.2744 15.4187 15.4187 15.7822 15.7822 15.8942 15.8942 16.0400 16.0400 16.2410 16.2410 16.5028 16.5028 17.0159 17.0159 17.2575 17.2575 19.3377 19.3377 19.4891 19.4891 20.1597 20.1597 20.5213 20.5213 21.1035 21.1035 21.7739 21.7739 22.5680 22.5680 23.5881 23.5881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8684 0.8684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.4000 0.4018 ( 3925 PWs) bands (ev): 2.0107 2.0107 2.0132 2.0132 2.0226 2.0226 2.0236 2.0236 2.4525 2.4525 2.4557 2.4557 2.4686 2.4686 2.4734 2.4734 2.4834 2.4834 2.4891 2.4891 7.8489 7.8489 8.5622 8.5622 9.9729 9.9729 10.2986 10.2986 10.8686 10.8686 11.1021 11.1021 11.4206 11.4206 11.6635 11.6635 11.7246 11.7246 11.8509 11.8509 11.9215 11.9215 12.2121 12.2121 12.3082 12.3082 12.5376 12.5376 12.6386 12.6386 12.7038 12.7038 12.9263 12.9263 12.9979 12.9979 13.2584 13.2584 13.7732 13.7732 14.4777 14.4777 14.6804 14.6804 14.7912 14.7912 15.0477 15.0477 15.1565 15.1565 15.2038 15.2038 15.3084 15.3084 15.4262 15.4262 15.7775 15.7775 15.8306 15.8306 16.3265 16.3265 16.5032 16.5032 16.9921 16.9921 17.0600 17.0600 18.7189 18.7189 18.8922 18.8922 19.7590 19.7590 20.4493 20.4493 20.6400 20.6400 20.9814 20.9814 22.4865 22.4865 24.1924 24.1924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9743 0.9743 0.2054 0.2054 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.4000 0.6027 ( 3928 PWs) bands (ev): 2.0142 2.0142 2.0165 2.0165 2.0208 2.0208 2.0251 2.0251 2.4490 2.4490 2.4590 2.4590 2.4704 2.4704 2.4748 2.4748 2.4928 2.4928 2.4940 2.4940 8.6601 8.6601 8.8650 8.8650 10.0280 10.0280 10.1710 10.1710 10.6859 10.6859 10.8916 10.8916 11.3695 11.3695 11.6794 11.6794 11.8686 11.8686 12.1007 12.1007 12.2164 12.2164 12.2956 12.2956 12.4216 12.4216 12.5130 12.5130 12.7292 12.7292 12.8802 12.8802 12.9640 12.9640 13.1657 13.1657 13.3135 13.3135 13.5128 13.5128 14.1043 14.1043 14.4716 14.4716 14.7884 14.7884 14.8421 14.8421 14.9229 14.9229 15.0136 15.0136 15.3299 15.3299 15.4511 15.4511 15.7130 15.7130 15.8567 15.8567 16.1072 16.1072 16.2063 16.2063 16.6299 16.6299 16.7195 16.7195 18.4366 18.4366 18.8263 18.8263 18.9177 18.9177 19.6360 19.6360 20.8773 20.8773 21.5913 21.5913 23.1858 23.1858 23.5943 23.5943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000-0.0000 ( 3914 PWs) bands (ev): 2.0078 2.0078 2.0113 2.0113 2.0242 2.0242 2.0276 2.0276 2.4525 2.4525 2.4565 2.4565 2.4700 2.4700 2.4702 2.4702 2.4805 2.4805 2.4859 2.4859 7.6875 7.6875 8.4164 8.4164 9.0329 9.0329 9.5536 9.5536 10.7929 10.7929 10.9966 10.9966 11.3902 11.3902 11.4832 11.4832 11.6449 11.6449 11.6683 11.6683 11.8607 11.8607 11.9568 11.9568 12.5443 12.5443 12.7086 12.7086 12.9093 12.9093 13.1488 13.1488 13.3699 13.3699 13.5068 13.5068 13.6449 13.6449 13.7092 13.7092 14.3502 14.3502 14.3941 14.3941 14.5820 14.5820 14.8803 14.8803 14.9828 14.9828 15.0791 15.0791 15.1464 15.1464 15.2018 15.2018 15.4616 15.4616 15.6522 15.6522 16.3638 16.3638 16.4259 16.4259 17.3948 17.3948 17.6444 17.6444 19.9762 19.9762 20.3006 20.3006 21.3870 21.3870 21.6254 21.6254 21.9670 21.9670 22.4938 22.4938 22.7047 22.7047 23.6520 23.6520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000 0.2009 ( 3917 PWs) bands (ev): 2.0107 2.0107 2.0133 2.0133 2.0244 2.0244 2.0270 2.0270 2.4566 2.4566 2.4601 2.4601 2.4676 2.4676 2.4698 2.4698 2.4829 2.4829 2.4876 2.4876 7.8787 7.8787 8.5368 8.5368 9.2452 9.2452 9.7279 9.7279 10.9328 10.9328 11.1326 11.1326 11.3736 11.3736 11.4348 11.4348 11.6160 11.6160 11.6346 11.6346 11.8782 11.8782 12.0956 12.0956 12.4358 12.4358 12.6367 12.6367 12.7399 12.7399 12.9343 12.9343 13.2231 13.2231 13.2887 13.2887 13.4195 13.4195 13.7460 13.7460 14.3937 14.3937 14.4814 14.4814 14.6911 14.6911 14.7646 14.7646 15.0213 15.0213 15.1770 15.1770 15.3242 15.3242 15.4582 15.4582 15.5791 15.5791 15.7740 15.7740 16.2375 16.2375 16.3547 16.3547 17.0709 17.0709 17.1774 17.1774 19.7080 19.7080 19.8236 19.8236 21.0855 21.0855 21.4152 21.4152 21.5962 21.5962 21.9893 21.9893 22.6266 22.6266 22.9345 22.9345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1042 0.1042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000 0.4018 ( 3928 PWs) bands (ev): 2.0167 2.0167 2.0181 2.0181 2.0244 2.0244 2.0251 2.0251 2.4594 2.4594 2.4611 2.4611 2.4692 2.4692 2.4718 2.4718 2.4911 2.4911 2.4936 2.4936 8.4037 8.4037 8.8544 8.8544 9.7970 9.7970 10.1649 10.1649 10.8909 10.8909 11.0346 11.0346 11.4756 11.4756 11.5798 11.5798 11.6778 11.6778 11.9507 11.9507 12.0025 12.0025 12.0704 12.0704 12.2299 12.2299 12.3872 12.3872 12.5146 12.5146 12.6184 12.6184 12.8843 12.8843 13.1353 13.1353 13.3231 13.3231 13.8666 13.8666 14.3795 14.3795 14.4408 14.4408 14.7372 14.7372 14.8445 14.8445 14.9641 14.9641 15.1771 15.1771 15.3470 15.3470 15.3850 15.3850 15.7121 15.7121 15.7854 15.7854 16.1230 16.1230 16.2001 16.2001 16.4998 16.4998 16.5973 16.5973 18.9156 18.9156 19.1354 19.1354 19.5349 19.5349 19.7759 19.7759 21.6160 21.6160 22.8835 22.8835 23.0594 23.0594 23.6393 23.6393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000 0.6027 ( 3941 PWs) bands (ev): 2.0204 2.0204 2.0221 2.0221 2.0231 2.0231 2.0248 2.0248 2.4559 2.4559 2.4596 2.4596 2.4736 2.4736 2.4750 2.4750 2.5003 2.5003 2.5007 2.5007 9.0706 9.0706 9.1978 9.1978 10.3470 10.3470 10.3775 10.3775 10.5830 10.5830 10.6835 10.6835 11.5776 11.5776 11.7045 11.7045 11.8631 11.8631 11.9859 11.9859 12.0905 12.0905 12.2331 12.2331 12.3046 12.3046 12.3474 12.3474 12.4632 12.4632 12.6207 12.6207 13.0299 13.0299 13.1477 13.1477 13.4007 13.4007 13.6416 13.6416 14.2843 14.2843 14.3953 14.3953 14.5320 14.5320 14.5748 14.5748 14.7581 14.7581 14.8347 14.8347 15.2927 15.2927 15.3527 15.3527 15.5997 15.5997 15.6308 15.6308 15.7377 15.7377 15.8013 15.8013 16.3569 16.3569 16.3748 16.3748 18.6539 18.6539 18.7282 18.7282 18.7609 18.7609 18.9926 18.9926 22.3386 22.3386 23.1295 23.1295 24.2904 24.2904 24.5482 24.5482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 17.0416 ev ! total energy = -733.29100969 Ry Harris-Foulkes estimate = -733.29100969 Ry estimated scf accuracy < 7.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -62.28518832 Ry hartree contribution = 139.26229394 Ry xc contribution = -229.80209362 Ry ewald contribution = -580.46557818 Ry smearing contrib. (-TS) = -0.00044351 Ry convergence has been achieved in 11 iterations Writing output data file GaPt3.save init_run : 3.50s CPU 3.60s WALL ( 1 calls) electrons : 110.66s CPU 112.07s WALL ( 1 calls) Called by init_run: wfcinit : 3.18s CPU 3.24s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 95.76s CPU 96.93s WALL ( 12 calls) sum_band : 13.54s CPU 13.73s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.07s CPU 0.06s WALL ( 12 calls) newd : 1.28s CPU 1.31s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 600 calls) cegterg : 94.27s CPU 95.32s WALL ( 288 calls) Called by sum_band: sum_band:bec : 2.67s CPU 2.69s WALL ( 288 calls) addusdens : 0.57s CPU 0.58s WALL ( 12 calls) Called by *egterg: h_psi : 54.68s CPU 55.66s WALL ( 1171 calls) s_psi : 5.91s CPU 5.86s WALL ( 1171 calls) g_psi : 0.04s CPU 0.04s WALL ( 859 calls) cdiaghg : 30.19s CPU 30.21s WALL ( 1123 calls) cegterg:over : 3.17s CPU 3.13s WALL ( 859 calls) cegterg:upda : 1.25s CPU 1.33s WALL ( 859 calls) cegterg:last : 0.62s CPU 0.61s WALL ( 290 calls) cdiaghg:chol : 1.19s CPU 1.15s WALL ( 1123 calls) cdiaghg:inve : 0.82s CPU 0.88s WALL ( 1123 calls) cdiaghg:para : 2.01s CPU 2.02s WALL ( 2246 calls) Called by h_psi: h_psi:vloc : 46.08s CPU 47.05s WALL ( 1171 calls) h_psi:vnl : 8.54s CPU 8.56s WALL ( 1171 calls) add_vuspsi : 4.64s CPU 4.63s WALL ( 1171 calls) General routines calbec : 5.31s CPU 5.36s WALL ( 1459 calls) fft : 0.20s CPU 0.19s WALL ( 366 calls) ffts : 0.02s CPU 0.03s WALL ( 96 calls) fftw : 52.68s CPU 53.78s WALL ( 386716 calls) interpolate : 0.08s CPU 0.08s WALL ( 96 calls) Parallel routines fft_scatter : 39.09s CPU 40.30s WALL ( 387178 calls) PWSCF : 2m 0.86s CPU 2m 3.85s WALL This run was terminated on: 22:18:15 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=