Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 6:49 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 84 32 9 3097 710 114 Max 85 33 10 3103 735 116 Sum 3055 1159 349 111643 26133 4111 bravais-lattice index = 14 lattice parameter (alat) = 10.1233 a.u. unit-cell volume = 733.5951 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 62.00 number of Kohn-Sham states= 74 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)= 10.123340 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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) Y 11.00 88.90590 Y( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 111643 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 26133 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 190, 74) NL pseudopotentials 0.30 Mb ( 95, 204) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3103) G-vector shells 0.01 Mb ( 672) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.86 Mb ( 190, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.46 Mb ( 204, 2, 74) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 61.99117, renormalised to 62.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 57.5 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 10.5 secs total energy = -427.55401132 Ry Harris-Foulkes estimate = -428.31575794 Ry estimated scf accuracy < 1.00466334 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 4.2 total cpu time spent up to now is 19.4 secs total energy = -427.70510205 Ry Harris-Foulkes estimate = -429.14312532 Ry estimated scf accuracy < 3.75110545 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 3.2 total cpu time spent up to now is 26.2 secs total energy = -428.13848013 Ry Harris-Foulkes estimate = -428.17331017 Ry estimated scf accuracy < 0.05152011 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-05, avg # of iterations = 5.6 total cpu time spent up to now is 35.8 secs total energy = -428.13762259 Ry Harris-Foulkes estimate = -428.22266965 Ry estimated scf accuracy < 0.27901731 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-05, avg # of iterations = 3.8 total cpu time spent up to now is 43.3 secs total energy = -428.17743246 Ry Harris-Foulkes estimate = -428.17743490 Ry estimated scf accuracy < 0.00034998 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-07, avg # of iterations = 4.9 total cpu time spent up to now is 53.2 secs total energy = -428.17756957 Ry Harris-Foulkes estimate = -428.17808589 Ry estimated scf accuracy < 0.00186595 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-07, avg # of iterations = 2.8 total cpu time spent up to now is 59.5 secs total energy = -428.17770150 Ry Harris-Foulkes estimate = -428.17773890 Ry estimated scf accuracy < 0.00018466 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-07, avg # of iterations = 1.3 total cpu time spent up to now is 64.1 secs total energy = -428.17769939 Ry Harris-Foulkes estimate = -428.17771542 Ry estimated scf accuracy < 0.00005352 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-08, avg # of iterations = 3.5 total cpu time spent up to now is 70.1 secs total energy = -428.17771109 Ry Harris-Foulkes estimate = -428.17771118 Ry estimated scf accuracy < 0.00000036 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-10, avg # of iterations = 4.8 total cpu time spent up to now is 79.8 secs total energy = -428.17771182 Ry Harris-Foulkes estimate = -428.17771206 Ry estimated scf accuracy < 0.00000068 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-10, avg # of iterations = 2.4 total cpu time spent up to now is 85.4 secs total energy = -428.17771194 Ry Harris-Foulkes estimate = -428.17771194 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-11, avg # of iterations = 3.2 total cpu time spent up to now is 92.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -26.5607 -26.5607 -26.4320 -26.4320 -7.7001 -7.7001 -7.3826 -7.3826 -6.3039 -6.3039 -6.3039 -6.3039 -5.9306 -5.9306 -5.9306 -5.9306 6.9164 6.9164 9.3338 9.3338 9.6372 9.6372 9.7574 9.7574 9.7574 9.7574 10.8424 10.8424 10.8424 10.8424 11.1292 11.1292 11.1292 11.1292 11.6897 11.6897 13.6858 13.6858 13.6858 13.6858 14.0225 14.0225 14.0226 14.0226 14.2964 14.2964 14.6713 14.6713 14.7174 14.7174 14.7174 14.7174 14.9355 14.9355 14.9355 14.9355 15.6566 15.6566 15.8190 15.8190 15.8190 15.8190 16.5339 16.5339 16.5832 16.5832 16.9208 16.9208 16.9208 16.9208 17.9692 17.9692 18.3251 18.3252 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 0.0000 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 0.2041 ( 3278 PWs) bands (ev): -26.5542 -26.5542 -26.4383 -26.4383 -7.6869 -7.6869 -7.4069 -7.4069 -6.3127 -6.3127 -6.2721 -6.2721 -5.9554 -5.9554 -5.9205 -5.9205 7.1902 7.1902 9.5372 9.5372 9.7614 9.7614 9.8760 9.8760 9.9023 9.9023 10.8994 10.8994 10.9362 10.9362 11.0826 11.0826 11.1926 11.1926 11.7066 11.7066 13.3868 13.3868 13.4356 13.4356 13.7847 13.7847 13.8553 13.8553 14.0189 14.0189 14.2727 14.2727 14.4630 14.4630 14.6501 14.6501 14.7236 14.7236 15.1783 15.1783 15.2545 15.2545 15.7114 15.7114 15.8820 15.8820 16.1179 16.1179 16.7500 16.7500 17.0711 17.0711 17.2075 17.2075 17.9230 17.9230 18.2057 18.2057 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 0.9825 0.9825 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 0.4082 ( 3257 PWs) bands (ev): -26.5385 -26.5385 -26.4539 -26.4539 -7.6548 -7.6548 -7.4611 -7.4611 -6.3288 -6.3288 -6.2010 -6.2010 -6.0110 -6.0110 -5.9017 -5.9017 7.8476 7.8476 9.9270 9.9270 10.0936 10.0936 10.2000 10.2000 10.2799 10.2799 10.8269 10.8269 11.1607 11.1607 11.2653 11.2653 11.5057 11.5057 11.8661 11.8661 12.5977 12.5977 12.8557 12.8557 12.9975 12.9975 13.1709 13.1709 13.3339 13.3339 13.4958 13.4958 14.0202 14.0202 14.0616 14.0616 14.5636 14.5636 14.6788 14.6788 15.0324 15.0324 16.1468 16.1468 16.4757 16.4757 16.7206 16.7206 16.8592 16.8592 17.1782 17.1782 17.1965 17.1965 17.8408 17.8408 18.2561 18.2561 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 0.8707 0.8707 0.0000 0.0000 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 0.0000-0.6124 ( 3274 PWs) bands (ev): -26.5280 -26.5280 -26.4644 -26.4644 -7.6323 -7.6323 -7.4948 -7.4948 -6.3363 -6.3363 -6.1531 -6.1531 -6.0503 -6.0503 -5.8930 -5.8930 8.2509 8.2509 10.2111 10.2111 10.3364 10.3364 10.3868 10.3868 10.6605 10.6605 10.7419 10.7419 11.3577 11.3577 11.7055 11.7055 11.7668 11.7668 11.9181 11.9181 11.9671 11.9671 12.2110 12.2110 12.4272 12.4272 12.5297 12.5297 12.7805 12.7805 13.1773 13.1773 13.9158 13.9158 14.0230 14.0230 14.4274 14.4274 14.6644 14.6644 14.9829 14.9829 16.5142 16.5142 16.7311 16.7311 16.7845 16.7845 16.8586 16.8586 17.2105 17.2105 17.4161 17.4161 17.8771 17.8771 18.3286 18.3286 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 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0680 ( 3278 PWs) bands (ev): -26.5542 -26.5542 -26.4383 -26.4383 -7.6869 -7.6869 -7.4069 -7.4069 -6.3127 -6.3127 -6.2721 -6.2721 -5.9554 -5.9554 -5.9205 -5.9205 7.1902 7.1902 9.5372 9.5372 9.7614 9.7614 9.8760 9.8760 9.9023 9.9023 10.8994 10.8994 10.9362 10.9362 11.0826 11.0826 11.1926 11.1926 11.7066 11.7066 13.3868 13.3868 13.4356 13.4356 13.7847 13.7847 13.8553 13.8553 14.0189 14.0189 14.2727 14.2727 14.4630 14.4630 14.6501 14.6501 14.7236 14.7236 15.1783 15.1783 15.2545 15.2545 15.7114 15.7114 15.8820 15.8820 16.1179 16.1179 16.7500 16.7500 17.0711 17.0711 17.2075 17.2075 17.9230 17.9230 18.2057 18.2057 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 0.9825 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3251 PWs) bands (ev): -26.5519 -26.5519 -26.4406 -26.4406 -7.6823 -7.6823 -7.4149 -7.4149 -6.2931 -6.2931 -6.2869 -6.2869 -5.9446 -5.9446 -5.9334 -5.9334 7.2855 7.2855 9.6189 9.6189 9.7106 9.7106 9.9446 9.9446 10.0078 10.0078 10.8972 10.8972 10.9516 10.9516 11.1008 11.1008 11.2252 11.2252 11.7323 11.7323 13.2900 13.2900 13.4161 13.4161 13.6725 13.6725 13.7469 13.7469 14.0345 14.0345 14.1864 14.1864 14.3291 14.3291 14.5677 14.5677 14.9092 14.9092 14.9600 14.9600 15.3084 15.3084 15.4599 15.4599 15.7292 15.7292 15.9652 15.9652 16.8829 16.8829 17.2377 17.2377 17.3060 17.3060 17.9907 17.9907 18.1660 18.1660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 3253 PWs) bands (ev): -26.5385 -26.5385 -26.4538 -26.4538 -7.6557 -7.6557 -7.4593 -7.4593 -6.3156 -6.3156 -6.2252 -6.2252 -5.9903 -5.9903 -5.9124 -5.9124 7.8452 7.8452 9.8214 9.8214 10.0380 10.0380 10.2518 10.2518 10.3320 10.3320 10.8884 10.8884 11.0448 11.0448 11.2623 11.2623 11.4572 11.4572 11.8914 11.8914 12.7181 12.7181 12.9063 12.9063 13.2218 13.2218 13.3012 13.3012 13.3885 13.3885 13.6272 13.6272 13.8461 13.8461 14.1620 14.1620 14.4275 14.4275 14.6991 14.6991 15.1368 15.1368 15.5787 15.5787 15.8015 15.8015 16.3663 16.3663 17.2311 17.2311 17.4369 17.4369 17.6494 17.6494 17.7570 17.7570 18.1592 18.1592 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 0.0000 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 0.1925-0.6804 ( 3255 PWs) bands (ev): -26.5237 -26.5237 -26.4686 -26.4686 -7.6257 -7.6257 -7.5041 -7.5041 -6.3347 -6.3347 -6.1507 -6.1507 -6.0515 -6.0515 -5.8934 -5.8934 8.4339 8.4339 10.1290 10.1290 10.3927 10.3927 10.5103 10.5103 10.7535 10.7535 10.8111 10.8111 11.2757 11.2757 11.4730 11.4730 11.7221 11.7221 11.9423 11.9423 12.0279 12.0279 12.2567 12.2567 12.4136 12.4136 12.6539 12.6539 12.8991 12.8991 13.2305 13.2305 13.7402 13.7402 13.9808 13.9808 14.3862 14.3862 14.4718 14.4718 14.8806 14.8806 15.8215 15.8215 16.0458 16.0458 16.7715 16.7715 17.2219 17.2219 17.3113 17.3113 17.7855 17.7855 18.1182 18.1182 18.4065 18.4065 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 0.9999 0.9999 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 0.1925-0.4763 ( 3243 PWs) bands (ev): -26.5280 -26.5280 -26.4643 -26.4643 -7.6347 -7.6347 -7.4916 -7.4916 -6.3352 -6.3352 -6.1595 -6.1595 -6.0448 -6.0448 -5.8939 -5.8939 8.2735 8.2735 10.1122 10.1122 10.3209 10.3209 10.4092 10.4092 10.5771 10.5771 10.7648 10.7648 11.2670 11.2670 11.3362 11.3362 11.6718 11.6718 11.9696 11.9696 12.1373 12.1373 12.3348 12.3348 12.5961 12.5961 12.9581 12.9581 13.0396 13.0396 13.4095 13.4095 13.8070 13.8070 14.0042 14.0042 14.4176 14.4176 14.4986 14.4986 14.9722 14.9722 15.6888 15.6888 15.9400 15.9400 16.9514 16.9514 17.3165 17.3165 17.3517 17.3517 17.5587 17.5587 17.9007 17.9007 18.2576 18.2576 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 0.0000 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 0.1925-0.2722 ( 3264 PWs) bands (ev): -26.5443 -26.5443 -26.4481 -26.4481 -7.6671 -7.6671 -7.4411 -7.4411 -6.3211 -6.3211 -6.2309 -6.2309 -5.9872 -5.9872 -5.9098 -5.9098 7.6081 7.6081 9.8467 9.8467 9.8866 9.8866 10.0547 10.0547 10.1715 10.1715 10.8732 10.8732 11.0139 11.0139 11.1550 11.1550 11.3629 11.3629 11.8240 11.8240 12.8489 12.8489 13.2032 13.2032 13.4879 13.4879 13.5142 13.5142 13.6058 13.6058 13.7106 13.7106 14.0309 14.0309 14.3334 14.3334 14.5281 14.5281 15.0415 15.0415 15.2829 15.2829 15.3980 15.3980 15.7850 15.7850 16.5036 16.5036 17.0220 17.0220 17.3996 17.3996 17.4751 17.4751 17.7108 17.7108 17.9528 17.9528 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 0.0000 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 0.3849-0.1361 ( 3257 PWs) bands (ev): -26.5385 -26.5385 -26.4539 -26.4539 -7.6548 -7.6548 -7.4611 -7.4611 -6.3288 -6.3288 -6.2010 -6.2010 -6.0110 -6.0110 -5.9017 -5.9017 7.8476 7.8476 9.9270 9.9270 10.0936 10.0936 10.2000 10.2000 10.2799 10.2799 10.8269 10.8269 11.1608 11.1608 11.2653 11.2653 11.5057 11.5057 11.8661 11.8661 12.5977 12.5977 12.8557 12.8557 12.9975 12.9975 13.1709 13.1709 13.3339 13.3339 13.4958 13.4958 14.0202 14.0202 14.0616 14.0616 14.5636 14.5636 14.6788 14.6788 15.0324 15.0324 16.1468 16.1468 16.4757 16.4757 16.7206 16.7206 16.8592 16.8592 17.1782 17.1782 17.1965 17.1965 17.8408 17.8408 18.2561 18.2561 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 0.8706 0.8706 0.0000 0.0000 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 0.3849 0.0680 ( 3253 PWs) bands (ev): -26.5385 -26.5385 -26.4538 -26.4538 -7.6557 -7.6557 -7.4593 -7.4593 -6.3156 -6.3156 -6.2252 -6.2252 -5.9903 -5.9903 -5.9124 -5.9124 7.8452 7.8452 9.8214 9.8214 10.0380 10.0380 10.2518 10.2518 10.3320 10.3320 10.8884 10.8884 11.0448 11.0448 11.2623 11.2623 11.4572 11.4572 11.8914 11.8914 12.7181 12.7181 12.9063 12.9063 13.2218 13.2218 13.3011 13.3011 13.3885 13.3885 13.6272 13.6272 13.8461 13.8461 14.1620 14.1620 14.4275 14.4275 14.6991 14.6991 15.1368 15.1368 15.5787 15.5787 15.8015 15.8015 16.3663 16.3663 17.2311 17.2311 17.4369 17.4369 17.6494 17.6494 17.7570 17.7570 18.1592 18.1592 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 0.0000 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 0.3849 0.2722 ( 3270 PWs) bands (ev): -26.5281 -26.5281 -26.4642 -26.4642 -7.6354 -7.6354 -7.4891 -7.4891 -6.2733 -6.2733 -6.2630 -6.2630 -5.9594 -5.9594 -5.9400 -5.9400 8.2601 8.2601 9.6834 9.6834 10.3639 10.3639 10.5670 10.5670 10.6551 10.6551 11.0082 11.0082 11.0133 11.0133 11.5060 11.5060 11.5614 11.5614 12.0313 12.0313 12.3952 12.3952 12.5707 12.5707 12.9773 12.9773 13.0440 13.0440 13.1582 13.1582 13.3409 13.3409 13.6557 13.6557 13.6741 13.6741 14.3516 14.3516 14.5328 14.5328 14.6385 14.6385 15.1423 15.1423 15.6717 15.6717 16.3380 16.3380 17.5695 17.5695 17.6903 17.6903 17.9041 17.9041 18.2672 18.2672 18.3362 18.3362 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 0.0000 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 0.3849-0.7485 ( 3259 PWs) bands (ev): -26.5121 -26.5121 -26.4802 -26.4802 -7.6039 -7.6039 -7.5311 -7.5311 -6.3129 -6.3129 -6.1939 -6.1939 -6.0098 -6.0098 -5.9094 -5.9094 8.8828 8.8828 9.7184 9.7184 10.6433 10.6433 10.8797 10.8797 10.9717 10.9717 11.1173 11.1173 11.2060 11.2060 11.4990 11.4990 11.6264 11.6264 11.9961 11.9961 12.0784 12.0784 12.2002 12.2002 12.4370 12.4370 12.6404 12.6404 12.8048 12.8048 12.9984 12.9984 13.3466 13.3466 13.6467 13.6467 14.1503 14.1503 14.3335 14.3335 14.6331 14.6331 15.0396 15.0396 15.9086 15.9086 16.3769 16.3769 17.6430 17.6430 17.8825 17.8825 18.2185 18.2185 18.3444 18.3444 18.4482 18.4482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.5443 ( 3236 PWs) bands (ev): -26.5119 -26.5119 -26.4802 -26.4802 -7.6048 -7.6048 -7.5311 -7.5311 -6.3362 -6.3362 -6.1204 -6.1204 -6.0775 -6.0775 -5.8905 -5.8905 8.8857 8.8857 10.1053 10.1053 10.6015 10.6015 10.7087 10.7087 10.9225 10.9225 10.9657 10.9657 11.2324 11.2324 11.2950 11.2950 11.4537 11.4537 11.7268 11.7268 11.9189 11.9189 12.2590 12.2590 12.4949 12.4949 12.7825 12.7825 13.0675 13.0675 13.2489 13.2489 13.5230 13.5230 13.7414 13.7414 14.0485 14.0485 14.1179 14.1179 14.8247 14.8247 15.1962 15.1962 15.7976 15.7976 16.7365 16.7365 17.5260 17.5260 17.5815 17.5815 18.0986 18.0986 18.1676 18.1676 18.9227 18.9227 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 0.0000 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 0.3849-0.3402 ( 3243 PWs) bands (ev): -26.5280 -26.5280 -26.4643 -26.4643 -7.6347 -7.6347 -7.4916 -7.4916 -6.3352 -6.3352 -6.1595 -6.1595 -6.0448 -6.0448 -5.8939 -5.8939 8.2735 8.2735 10.1122 10.1122 10.3209 10.3209 10.4092 10.4092 10.5771 10.5771 10.7648 10.7648 11.2670 11.2670 11.3362 11.3362 11.6718 11.6718 11.9696 11.9696 12.1373 12.1373 12.3348 12.3348 12.5961 12.5961 12.9581 12.9581 13.0395 13.0395 13.4095 13.4095 13.8070 13.8070 14.0043 14.0043 14.4177 14.4177 14.4986 14.4986 14.9723 14.9723 15.6888 15.6888 15.9400 15.9400 16.9514 16.9514 17.3165 17.3165 17.3517 17.3517 17.5587 17.5587 17.9007 17.9007 18.2576 18.2576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3274 PWs) bands (ev): -26.5280 -26.5280 -26.4644 -26.4644 -7.6323 -7.6323 -7.4948 -7.4948 -6.3363 -6.3363 -6.1531 -6.1531 -6.0503 -6.0503 -5.8930 -5.8930 8.2509 8.2509 10.2111 10.2111 10.3364 10.3364 10.3868 10.3868 10.6605 10.6605 10.7419 10.7419 11.3577 11.3577 11.7055 11.7055 11.7668 11.7668 11.9181 11.9181 11.9671 11.9671 12.2110 12.2110 12.4272 12.4272 12.5297 12.5297 12.7805 12.7805 13.1772 13.1772 13.9158 13.9158 14.0231 14.0231 14.4274 14.4274 14.6644 14.6644 14.9829 14.9829 16.5142 16.5142 16.7311 16.7311 16.7845 16.7845 16.8586 16.8586 17.2105 17.2105 17.4161 17.4161 17.8771 17.8771 18.3286 18.3286 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.4082 ( 3255 PWs) bands (ev): -26.5237 -26.5237 -26.4686 -26.4686 -7.6257 -7.6257 -7.5041 -7.5041 -6.3347 -6.3347 -6.1507 -6.1507 -6.0515 -6.0515 -5.8934 -5.8934 8.4339 8.4339 10.1290 10.1290 10.3927 10.3927 10.5103 10.5103 10.7535 10.7535 10.8111 10.8111 11.2757 11.2757 11.4730 11.4730 11.7221 11.7221 11.9423 11.9423 12.0279 12.0279 12.2567 12.2567 12.4136 12.4136 12.6539 12.6539 12.8991 12.8991 13.2305 13.2305 13.7402 13.7402 13.9808 13.9808 14.3862 14.3862 14.4718 14.4718 14.8806 14.8806 15.8215 15.8215 16.0458 16.0458 16.7715 16.7715 17.2219 17.2219 17.3113 17.3113 17.7855 17.7855 18.1182 18.1182 18.4065 18.4065 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 0.9999 0.9999 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 = 0.0000-0.5774 0.6124 ( 3259 PWs) bands (ev): -26.5121 -26.5121 -26.4802 -26.4802 -7.6039 -7.6039 -7.5311 -7.5311 -6.3129 -6.3129 -6.1939 -6.1939 -6.0098 -6.0098 -5.9094 -5.9094 8.8828 8.8828 9.7184 9.7184 10.6433 10.6433 10.8797 10.8797 10.9717 10.9717 11.1173 11.1173 11.2060 11.2060 11.4990 11.4990 11.6264 11.6264 11.9961 11.9961 12.0784 12.0784 12.2002 12.2002 12.4370 12.4370 12.6404 12.6404 12.8048 12.8048 12.9984 12.9984 13.3466 13.3466 13.6467 13.6467 14.1503 14.1503 14.3335 14.3335 14.6331 14.6331 15.0396 15.0396 15.9086 15.9086 16.3769 16.3769 17.6430 17.6430 17.8825 17.8825 18.2185 18.2185 18.3444 18.3444 18.4482 18.4482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774-0.4082 ( 3250 PWs) bands (ev): -26.4961 -26.4961 -26.4961 -26.4961 -7.5687 -7.5687 -7.5687 -7.5687 -6.2607 -6.2607 -6.2607 -6.2607 -5.9514 -5.9514 -5.9514 -5.9514 9.3272 9.3272 9.3272 9.3272 10.9204 10.9204 10.9204 10.9204 11.2530 11.2530 11.2530 11.2530 11.4014 11.4014 11.4015 11.4015 11.8774 11.8774 11.8774 11.8774 12.1659 12.1659 12.1660 12.1660 12.4284 12.4284 12.4284 12.4284 12.6875 12.6875 12.6875 12.6875 13.0881 13.0881 13.0881 13.0881 14.2177 14.2177 14.2177 14.2177 14.7233 14.7233 14.7233 14.7233 16.0866 16.0866 16.0866 16.0866 17.9701 17.9701 17.9701 17.9701 18.5020 18.5020 18.5020 18.5020 18.9448 18.9448 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 0.9982 0.9982 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 3253 PWs) bands (ev): -26.5385 -26.5385 -26.4538 -26.4538 -7.6557 -7.6557 -7.4593 -7.4593 -6.3156 -6.3156 -6.2252 -6.2252 -5.9903 -5.9903 -5.9124 -5.9124 7.8452 7.8452 9.8214 9.8214 10.0380 10.0380 10.2518 10.2518 10.3320 10.3320 10.8884 10.8884 11.0448 11.0448 11.2623 11.2623 11.4572 11.4572 11.8914 11.8914 12.7181 12.7181 12.9063 12.9063 13.2218 13.2218 13.3011 13.3011 13.3885 13.3885 13.6272 13.6272 13.8461 13.8461 14.1620 14.1620 14.4275 14.4275 14.6991 14.6991 15.1368 15.1368 15.5787 15.5787 15.8015 15.8015 16.3663 16.3663 17.2311 17.2311 17.4369 17.4369 17.6494 17.6494 17.7570 17.7570 18.1592 18.1592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0000 ( 3264 PWs) bands (ev): -26.5443 -26.5443 -26.4481 -26.4481 -7.6671 -7.6671 -7.4411 -7.4411 -6.3211 -6.3211 -6.2309 -6.2309 -5.9872 -5.9872 -5.9098 -5.9098 7.6081 7.6081 9.8467 9.8467 9.8866 9.8866 10.0547 10.0547 10.1715 10.1715 10.8732 10.8732 11.0139 11.0139 11.1550 11.1550 11.3629 11.3629 11.8240 11.8240 12.8489 12.8489 13.2031 13.2031 13.4879 13.4879 13.5142 13.5142 13.6058 13.6058 13.7106 13.7106 14.0309 14.0309 14.3334 14.3334 14.5281 14.5281 15.0415 15.0415 15.2829 15.2829 15.3980 15.3980 15.7850 15.7850 16.5036 16.5036 17.0220 17.0220 17.3996 17.3996 17.4751 17.4751 17.7108 17.7108 17.9528 17.9528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3253 PWs) bands (ev): -26.5238 -26.5238 -26.4685 -26.4685 -7.6273 -7.6273 -7.5017 -7.5017 -6.3264 -6.3264 -6.1767 -6.1767 -6.0280 -6.0280 -5.9001 -5.9001 8.4521 8.4521 9.9039 9.9039 10.4364 10.4364 10.5552 10.5552 10.6681 10.6681 10.9790 10.9790 11.1437 11.1437 11.4140 11.4140 11.5990 11.5990 12.0053 12.0053 12.1277 12.1277 12.3489 12.3489 12.6253 12.6253 12.9816 12.9816 13.0548 13.0548 13.2810 13.2810 13.6006 13.6006 13.9512 13.9512 14.2072 14.2072 14.4751 14.4751 14.7495 14.7495 15.5156 15.5156 15.7392 15.7392 16.5162 16.5162 17.5309 17.5309 17.6257 17.6257 17.7974 17.7974 18.0015 18.0015 18.3555 18.3555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3246 PWs) bands (ev): -26.5120 -26.5120 -26.4802 -26.4802 -7.6048 -7.6048 -7.5312 -7.5312 -6.3362 -6.3362 -6.1210 -6.1210 -6.0768 -6.0768 -5.8906 -5.8906 8.8995 8.8995 10.0244 10.0244 10.6101 10.6101 10.7419 10.7419 10.8408 10.8408 11.0868 11.0868 11.1668 11.1668 11.2923 11.2923 11.5441 11.5441 11.8506 11.8506 12.0104 12.0104 12.1951 12.1951 12.4239 12.4239 12.6404 12.6404 12.9915 12.9915 13.2356 13.2356 13.4211 13.4211 13.8234 13.8234 14.0270 14.0270 14.2471 14.2471 14.7825 14.7825 15.3521 15.3521 15.9099 15.9099 16.5414 16.5414 17.5099 17.5099 17.5835 17.5835 17.9626 17.9626 18.1030 18.1030 18.9789 18.9790 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3255 PWs) bands (ev): -26.5237 -26.5237 -26.4686 -26.4686 -7.6257 -7.6257 -7.5041 -7.5041 -6.3347 -6.3347 -6.1507 -6.1507 -6.0515 -6.0515 -5.8934 -5.8934 8.4339 8.4339 10.1290 10.1290 10.3927 10.3927 10.5103 10.5103 10.7535 10.7535 10.8111 10.8111 11.2757 11.2757 11.4729 11.4729 11.7221 11.7221 11.9423 11.9423 12.0279 12.0279 12.2567 12.2567 12.4136 12.4136 12.6539 12.6539 12.8991 12.8991 13.2305 13.2305 13.7402 13.7402 13.9808 13.9808 14.3862 14.3862 14.4718 14.4718 14.8806 14.8806 15.8215 15.8215 16.0458 16.0458 16.7715 16.7715 17.2219 17.2219 17.3113 17.3113 17.7855 17.7855 18.1182 18.1182 18.4065 18.4065 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 0.9999 0.9999 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 = 0.1667-0.6736 0.3402 ( 3243 PWs) bands (ev): -26.5280 -26.5280 -26.4643 -26.4643 -7.6347 -7.6347 -7.4916 -7.4916 -6.3352 -6.3352 -6.1595 -6.1595 -6.0448 -6.0448 -5.8939 -5.8939 8.2735 8.2735 10.1123 10.1123 10.3209 10.3209 10.4092 10.4092 10.5771 10.5771 10.7648 10.7648 11.2670 11.2670 11.3362 11.3362 11.6718 11.6718 11.9696 11.9696 12.1373 12.1373 12.3348 12.3348 12.5961 12.5961 12.9581 12.9581 13.0395 13.0395 13.4095 13.4095 13.8070 13.8070 14.0043 14.0043 14.4177 14.4177 14.4986 14.4986 14.9723 14.9723 15.6888 15.6888 15.9400 15.9400 16.9514 16.9514 17.3165 17.3165 17.3517 17.3517 17.5587 17.5587 17.9007 17.9007 18.2576 18.2576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3253 PWs) bands (ev): -26.5238 -26.5238 -26.4685 -26.4685 -7.6273 -7.6273 -7.5017 -7.5017 -6.3264 -6.3264 -6.1767 -6.1767 -6.0280 -6.0280 -5.9001 -5.9001 8.4521 8.4521 9.9039 9.9039 10.4364 10.4364 10.5552 10.5552 10.6681 10.6681 10.9790 10.9790 11.1437 11.1437 11.4140 11.4140 11.5990 11.5990 12.0053 12.0053 12.1276 12.1276 12.3489 12.3489 12.6252 12.6252 12.9816 12.9816 13.0548 13.0548 13.2810 13.2810 13.6006 13.6006 13.9512 13.9512 14.2072 14.2072 14.4751 14.4751 14.7495 14.7495 15.5156 15.5156 15.7392 15.7392 16.5162 16.5162 17.5309 17.5309 17.6257 17.6257 17.7974 17.7974 18.0015 18.0015 18.3555 18.3555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3259 PWs) bands (ev): -26.5121 -26.5121 -26.4802 -26.4802 -7.6039 -7.6039 -7.5311 -7.5311 -6.3129 -6.3129 -6.1939 -6.1939 -6.0098 -6.0098 -5.9094 -5.9094 8.8829 8.8829 9.7184 9.7184 10.6433 10.6433 10.8797 10.8797 10.9717 10.9717 11.1173 11.1173 11.2060 11.2060 11.4990 11.4990 11.6264 11.6264 11.9961 11.9961 12.0784 12.0784 12.2002 12.2002 12.4370 12.4370 12.6404 12.6404 12.8048 12.8048 12.9984 12.9984 13.3466 13.3466 13.6467 13.6467 14.1503 14.1503 14.3335 14.3335 14.6331 14.6331 15.0396 15.0396 15.9086 15.9086 16.3769 16.3769 17.6430 17.6430 17.8825 17.8825 18.2185 18.2185 18.3444 18.3444 18.4482 18.4482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6736-0.2722 ( 3244 PWs) bands (ev): -26.4961 -26.4961 -26.4961 -26.4961 -7.5819 -7.5819 -7.5567 -7.5567 -6.3256 -6.3256 -6.1587 -6.1587 -6.0397 -6.0397 -5.8984 -5.8984 9.4490 9.4490 9.4635 9.4635 10.7870 10.7870 10.8595 10.8595 11.0031 11.0031 11.1287 11.1287 11.2556 11.2556 11.3611 11.3611 11.7803 11.7803 11.8184 11.8184 12.0496 12.0496 12.1101 12.1101 12.3937 12.3937 12.6119 12.6119 12.6636 12.6636 13.0237 13.0237 13.2424 13.2424 13.6196 13.6196 13.9709 13.9709 14.2054 14.2054 14.8495 14.8495 14.8974 14.8974 16.0695 16.0695 16.2287 16.2287 17.7863 17.7863 17.9010 17.9010 18.0087 18.0087 18.1428 18.1428 19.2466 19.2468 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 0.9995 0.9995 0.0161 0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 3246 PWs) bands (ev): -26.5120 -26.5120 -26.4802 -26.4802 -7.6048 -7.6048 -7.5312 -7.5312 -6.3362 -6.3362 -6.1210 -6.1210 -6.0768 -6.0768 -5.8906 -5.8906 8.8995 8.8995 10.0244 10.0244 10.6101 10.6101 10.7419 10.7419 10.8408 10.8408 11.0868 11.0868 11.1668 11.1668 11.2923 11.2923 11.5441 11.5441 11.8506 11.8506 12.0104 12.0104 12.1951 12.1951 12.4239 12.4239 12.6404 12.6404 12.9915 12.9915 13.2356 13.2356 13.4211 13.4211 13.8234 13.8234 14.0270 14.0270 14.2471 14.2471 14.7825 14.7825 15.3521 15.3521 15.9099 15.9099 16.5414 16.5414 17.5099 17.5099 17.5835 17.5835 17.9626 17.9626 18.1030 18.1030 18.9789 18.9790 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774-0.0000 ( 3236 PWs) bands (ev): -26.5119 -26.5119 -26.4802 -26.4802 -7.6048 -7.6048 -7.5311 -7.5311 -6.3362 -6.3362 -6.1204 -6.1204 -6.0775 -6.0775 -5.8905 -5.8905 8.8857 8.8857 10.1053 10.1053 10.6015 10.6015 10.7088 10.7088 10.9225 10.9225 10.9657 10.9657 11.2324 11.2324 11.2950 11.2950 11.4537 11.4537 11.7268 11.7268 11.9189 11.9189 12.2590 12.2590 12.4949 12.4949 12.7825 12.7825 13.0675 13.0675 13.2489 13.2489 13.5230 13.5230 13.7415 13.7415 14.0485 14.0485 14.1179 14.1179 14.8247 14.8247 15.1962 15.1962 15.7976 15.7976 16.7365 16.7365 17.5260 17.5260 17.5815 17.5815 18.0987 18.0987 18.1676 18.1676 18.9227 18.9227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3246 PWs) bands (ev): -26.5120 -26.5120 -26.4802 -26.4802 -7.6048 -7.6048 -7.5312 -7.5312 -6.3362 -6.3362 -6.1210 -6.1210 -6.0768 -6.0768 -5.8906 -5.8906 8.8995 8.8995 10.0244 10.0244 10.6101 10.6101 10.7419 10.7419 10.8408 10.8408 11.0868 11.0868 11.1668 11.1668 11.2922 11.2922 11.5441 11.5441 11.8506 11.8506 12.0104 12.0104 12.1951 12.1951 12.4239 12.4239 12.6404 12.6404 12.9915 12.9915 13.2356 13.2356 13.4211 13.4211 13.8234 13.8234 14.0270 14.0270 14.2471 14.2471 14.7825 14.7825 15.3521 15.3521 15.9099 15.9099 16.5414 16.5414 17.5099 17.5099 17.5835 17.5835 17.9626 17.9626 18.1030 18.1030 18.9790 18.9790 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.1728 ev ! total energy = -428.17771194 Ry Harris-Foulkes estimate = -428.17771194 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 32.92457401 Ry hartree contribution = 40.35666034 Ry xc contribution = -130.96547467 Ry ewald contribution = -370.49342598 Ry smearing contrib. (-TS) = -0.00004564 Ry convergence has been achieved in 12 iterations Writing output data file YPt2.save init_run : 3.13s CPU 3.24s WALL ( 1 calls) electrons : 86.05s CPU 87.11s WALL ( 1 calls) Called by init_run: wfcinit : 2.54s CPU 2.59s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 73.22s CPU 74.13s WALL ( 12 calls) sum_band : 11.31s CPU 11.41s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.08s WALL ( 13 calls) newd : 1.44s CPU 1.49s WALL ( 13 calls) mix_rho : 0.04s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.12s WALL ( 800 calls) cegterg : 71.02s CPU 71.81s WALL ( 384 calls) Called by sum_band: sum_band:bec : 2.58s CPU 2.57s WALL ( 384 calls) addusdens : 0.96s CPU 0.96s WALL ( 12 calls) Called by *egterg: h_psi : 46.76s CPU 47.34s WALL ( 1751 calls) s_psi : 3.62s CPU 3.57s WALL ( 1751 calls) g_psi : 0.06s CPU 0.07s WALL ( 1335 calls) cdiaghg : 17.33s CPU 17.49s WALL ( 1719 calls) cegterg:over : 2.21s CPU 2.17s WALL ( 1335 calls) cegterg:upda : 1.35s CPU 1.46s WALL ( 1335 calls) cegterg:last : 0.76s CPU 0.79s WALL ( 466 calls) cdiaghg:chol : 0.98s CPU 1.02s WALL ( 1719 calls) cdiaghg:inve : 0.63s CPU 0.69s WALL ( 1719 calls) cdiaghg:para : 1.32s CPU 1.26s WALL ( 3438 calls) Called by h_psi: h_psi:vloc : 39.30s CPU 39.84s WALL ( 1751 calls) h_psi:vnl : 7.36s CPU 7.41s WALL ( 1751 calls) add_vuspsi : 4.17s CPU 4.22s WALL ( 1751 calls) General routines calbec : 4.08s CPU 4.13s WALL ( 2135 calls) fft : 0.16s CPU 0.17s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 41.83s CPU 42.48s WALL ( 421932 calls) interpolate : 0.07s CPU 0.07s WALL ( 100 calls) Parallel routines fft_scatter : 13.25s CPU 13.38s WALL ( 422419 calls) PWSCF : 1m32.71s CPU 1m36.46s WALL This run was terminated on: 21: 8:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=