Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:42:55 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 91 57 15 4181 2027 297 Max 92 58 16 4185 2048 304 Sum 3283 2053 571 150555 73363 10811 bravais-lattice index = 14 lattice parameter (alat) = 10.4823 a.u. unit-cell volume = 989.7418 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 67.0000 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)= 10.482310 celldm(2)= 1.000000 celldm(3)= 0.992248 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.992248 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.007813 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential Na 9.00 22.98980 Na( 1.00) B 3.00 10.81100 B( 1.00) Pt 10.00 195.08400 Pt( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2015625), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4031250), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.2015625), wk = 0.0666667 k( 6) = ( 0.0000000 0.1924501 0.4031250), wk = 0.0666667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.2015625), wk = 0.0666667 k( 9) = ( 0.0000000 0.3849002 0.4031250), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.2015625), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.4031250), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.2015625), wk = 0.0666667 k( 15) = ( 0.1666667 0.2886751 0.4031250), wk = 0.0666667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.2015625), wk = 0.1333333 k( 18) = ( 0.1666667 0.4811252 0.4031250), wk = 0.1333333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.2015625), wk = 0.0222222 k( 21) = ( 0.3333333 0.5773503 0.4031250), wk = 0.0222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0666667 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0666667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0666667 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0333333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0666667 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0666667 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.1333333 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.1333333 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 21) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 Dense grid: 150555 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 73363 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 514, 100) NL pseudopotentials 1.02 Mb ( 257, 260) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 4184) G-vector shells 0.01 Mb ( 1875) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.14 Mb ( 514, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.79 Mb ( 260, 2, 100) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 83.98581, renormalised to 84.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 59.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 15.1 secs total energy = -597.99117679 Ry Harris-Foulkes estimate = -598.90146131 Ry estimated scf accuracy < 1.24102624 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 5.4 total cpu time spent up to now is 27.2 secs total energy = -598.11137909 Ry Harris-Foulkes estimate = -599.17259607 Ry estimated scf accuracy < 2.36165380 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 2.9 total cpu time spent up to now is 36.8 secs total energy = -598.59206510 Ry Harris-Foulkes estimate = -598.62915516 Ry estimated scf accuracy < 0.08159894 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-05, avg # of iterations = 2.9 total cpu time spent up to now is 46.4 secs total energy = -598.61377005 Ry Harris-Foulkes estimate = -598.61579136 Ry estimated scf accuracy < 0.00439933 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-06, avg # of iterations = 6.9 total cpu time spent up to now is 59.9 secs total energy = -598.61525097 Ry Harris-Foulkes estimate = -598.61541593 Ry estimated scf accuracy < 0.00036609 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-07, avg # of iterations = 3.9 total cpu time spent up to now is 70.7 secs total energy = -598.61538992 Ry Harris-Foulkes estimate = -598.61539439 Ry estimated scf accuracy < 0.00000953 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 4.0 total cpu time spent up to now is 84.1 secs total energy = -598.61539759 Ry Harris-Foulkes estimate = -598.61539778 Ry estimated scf accuracy < 0.00000067 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-10, avg # of iterations = 2.1 total cpu time spent up to now is 92.3 secs total energy = -598.61539769 Ry Harris-Foulkes estimate = -598.61539770 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-11, avg # of iterations = 4.0 total cpu time spent up to now is 105.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9225 PWs) bands (ev): -38.9132 -38.9132 -38.5646 -38.5646 -11.0325 -11.0325 -10.8561 -10.8561 -10.7740 -10.7740 -10.6108 -10.6108 -10.4618 -10.4618 -10.4218 -10.4218 1.6263 1.6263 3.4935 3.4935 4.5284 4.5284 5.7871 5.7871 5.8069 5.8069 6.4394 6.4394 6.6186 6.6186 6.9943 6.9943 7.4552 7.4552 7.4930 7.4930 7.4957 7.4957 7.6762 7.6762 7.8537 7.8537 7.9611 7.9611 8.6669 8.6669 9.3525 9.3525 9.7085 9.7085 9.7442 9.7442 9.7685 9.7685 10.1375 10.1375 10.3408 10.3408 10.7156 10.7156 10.7332 10.7332 10.8663 10.8663 11.2970 11.2970 11.3993 11.3993 11.5707 11.5707 12.0743 12.0743 12.2149 12.2149 12.2493 12.2493 12.8131 12.8131 13.0682 13.0682 13.1197 13.1197 13.1924 13.1924 13.3102 13.3102 13.4684 13.4684 13.4712 13.4712 14.0630 14.0630 14.2755 14.2755 16.5801 16.5801 16.6609 16.6609 17.4033 17.4033 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 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2016 ( 9171 PWs) bands (ev): -38.9129 -38.9129 -38.5648 -38.5648 -11.0198 -11.0198 -10.8483 -10.8483 -10.7734 -10.7734 -10.6243 -10.6243 -10.4698 -10.4698 -10.4221 -10.4221 1.7730 1.7730 3.5774 3.5774 4.3528 4.3528 6.0301 6.0301 6.0497 6.0497 6.6141 6.6141 6.7637 6.7637 7.1463 7.1463 7.1747 7.1747 7.5956 7.5956 7.6175 7.6175 7.7055 7.7055 7.8002 7.8002 7.8992 7.8992 8.5288 8.5288 9.1088 9.1088 9.5301 9.5301 9.6607 9.6607 10.0502 10.0502 10.1405 10.1405 10.3065 10.3065 10.3249 10.3249 10.7164 10.7164 10.7413 10.7413 11.2278 11.2278 11.3217 11.3217 11.3655 11.3655 11.6767 11.6767 11.7522 11.7522 12.0620 12.0620 12.0816 12.0816 12.9634 12.9634 13.0156 13.0156 13.1231 13.1231 13.5991 13.5991 13.7033 13.7033 14.4241 14.4241 14.4454 14.4454 14.5138 14.5138 16.3960 16.3960 16.5707 16.5708 17.0448 17.0449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4031 ( 9165 PWs) bands (ev): -38.9126 -38.9126 -38.5652 -38.5652 -10.9990 -10.9990 -10.8287 -10.8287 -10.7728 -10.7728 -10.6549 -10.6549 -10.4814 -10.4814 -10.4228 -10.4228 2.0615 2.0615 3.7333 3.7333 4.0234 4.0234 6.4152 6.4152 6.5024 6.5024 6.8351 6.8351 7.0569 7.0569 7.0853 7.0853 7.4465 7.4465 7.5932 7.5932 7.6497 7.6497 7.8189 7.8189 8.1107 8.1107 8.1414 8.1414 8.2389 8.2389 8.6108 8.6108 8.9076 8.9076 9.2387 9.2387 9.7398 9.7398 9.9988 9.9988 10.1939 10.1939 10.4035 10.4035 10.6910 10.6910 10.7350 10.7350 10.7793 10.7793 10.8535 10.8535 10.9713 10.9713 11.2838 11.2838 11.3018 11.3018 11.5506 11.5506 11.5556 11.5556 13.0034 13.0034 13.1005 13.1005 13.3526 13.3526 14.2363 14.2363 14.6439 14.6439 14.7817 14.7817 14.9008 14.9008 15.3745 15.3745 15.4893 15.4893 16.2090 16.2090 16.4834 16.4834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 9189 PWs) bands (ev): -38.9132 -38.9132 -38.5645 -38.5645 -11.0324 -11.0324 -10.8562 -10.8562 -10.7742 -10.7742 -10.6108 -10.6108 -10.4619 -10.4619 -10.4218 -10.4218 1.7772 1.7772 3.4701 3.4701 4.7306 4.7306 5.7613 5.7613 5.8508 5.8508 6.4834 6.4834 6.6529 6.6529 7.0151 7.0151 7.4425 7.4425 7.5526 7.5526 7.6485 7.6485 7.6948 7.6948 8.0069 8.0069 8.1199 8.1199 8.5807 8.5807 9.0066 9.0066 9.3504 9.3504 9.4701 9.4701 9.9569 9.9569 10.2980 10.2980 10.5347 10.5347 10.6112 10.6112 10.7675 10.7675 10.8604 10.8604 11.0247 11.0247 11.2951 11.2951 11.4428 11.4428 11.4937 11.4937 12.0039 12.0039 12.1345 12.1345 12.2100 12.2100 12.4672 12.4672 12.6028 12.6028 13.3493 13.3493 13.4634 13.4634 13.7741 13.7741 14.0425 14.0425 14.3149 14.3149 14.6795 14.6795 16.6120 16.6120 16.7391 16.7391 17.2346 17.2346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2016 ( 9168 PWs) bands (ev): -38.9129 -38.9129 -38.5648 -38.5648 -11.0196 -11.0196 -10.8484 -10.8484 -10.7737 -10.7737 -10.6243 -10.6243 -10.4699 -10.4699 -10.4223 -10.4223 1.9185 1.9185 3.5448 3.5448 4.5570 4.5570 6.0072 6.0072 6.1016 6.1016 6.6498 6.6498 6.8100 6.8100 7.1545 7.1545 7.2165 7.2165 7.6823 7.6823 7.7459 7.7459 7.8027 7.8027 7.8716 7.8716 8.0459 8.0459 8.5222 8.5222 8.9285 8.9285 9.4484 9.4484 9.5966 9.5966 9.7393 9.7393 10.0028 10.0028 10.2164 10.2164 10.3950 10.3950 10.6426 10.6426 10.7949 10.7949 11.0566 11.0566 11.1976 11.1976 11.2351 11.2351 11.5317 11.5317 11.7239 11.7239 11.8429 11.8429 11.9828 11.9828 12.1672 12.1672 12.5960 12.5960 12.7518 12.7518 13.2229 13.2229 13.9196 13.9196 14.6252 14.6252 14.8419 14.8419 15.2279 15.2279 16.2203 16.2203 16.6803 16.6803 17.3250 17.3250 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 0.4327 0.4327 0.0000 0.0000 0.0000 0.0000 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 0.4031 ( 9166 PWs) bands (ev): -38.9126 -38.9126 -38.5652 -38.5652 -10.9989 -10.9989 -10.8288 -10.8288 -10.7730 -10.7730 -10.6548 -10.6548 -10.4815 -10.4815 -10.4230 -10.4230 2.1918 2.1918 3.6793 3.6793 4.2411 4.2411 6.4532 6.4532 6.5684 6.5684 6.9184 6.9184 7.0595 7.0595 7.1848 7.1848 7.4569 7.4569 7.6292 7.6292 7.8214 7.8214 7.9041 7.9041 8.1529 8.1529 8.2396 8.2396 8.3181 8.3181 8.6544 8.6544 8.9298 8.9298 9.2858 9.2858 9.6613 9.6613 9.8625 9.8625 9.8909 9.8909 10.1507 10.1507 10.4039 10.4039 10.5302 10.5302 10.6954 10.6954 10.8067 10.8067 10.8881 10.8881 11.1676 11.1676 11.2408 11.2408 11.4136 11.4136 11.5510 11.5510 12.2814 12.2814 12.4702 12.4702 12.5893 12.5893 14.0247 14.0247 14.3326 14.3326 14.9713 14.9713 15.2636 15.2636 15.7678 15.7678 15.9843 15.9843 16.4343 16.4343 17.4827 17.4827 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 k = 0.0000 0.3849-0.0000 ( 9178 PWs) bands (ev): -38.9132 -38.9132 -38.5645 -38.5645 -11.0320 -11.0320 -10.8566 -10.8566 -10.7746 -10.7746 -10.6107 -10.6107 -10.4621 -10.4621 -10.4221 -10.4221 2.1623 2.1623 3.3376 3.3376 5.2482 5.2482 5.7260 5.7260 5.9422 5.9422 6.3885 6.3885 6.8413 6.8413 7.1796 7.1796 7.2833 7.2833 7.6216 7.6216 8.0028 8.0028 8.0279 8.0279 8.1528 8.1528 8.2592 8.2592 8.5481 8.5481 8.7126 8.7126 9.1096 9.1096 9.3908 9.3908 9.7794 9.7794 9.8434 9.8434 10.0923 10.0923 10.2441 10.2441 10.4816 10.4816 10.7661 10.7661 10.9501 10.9501 11.0649 11.0649 11.1994 11.1994 11.2990 11.2990 11.5170 11.5170 11.6567 11.6567 11.7911 11.7911 12.0879 12.0879 12.1090 12.1090 13.3343 13.3343 13.6245 13.6245 13.9816 13.9816 14.4221 14.4221 14.7383 14.7383 15.3726 15.3726 16.4806 16.4806 16.9840 16.9840 17.3358 17.3359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2016 ( 9168 PWs) bands (ev): -38.9129 -38.9129 -38.5648 -38.5648 -11.0193 -11.0193 -10.8487 -10.8487 -10.7742 -10.7742 -10.6243 -10.6243 -10.4701 -10.4701 -10.4226 -10.4226 2.2872 2.2872 3.4014 3.4014 5.0843 5.0843 5.9770 5.9770 6.2021 6.2021 6.5644 6.5644 7.0234 7.0234 7.1686 7.1686 7.3266 7.3266 7.7631 7.7631 8.0007 8.0007 8.1102 8.1102 8.1315 8.1315 8.2998 8.2998 8.4879 8.4879 8.7677 8.7677 9.1246 9.1246 9.3513 9.3513 9.5371 9.5371 9.7856 9.7856 9.9576 9.9576 10.1901 10.1901 10.3947 10.3947 10.6139 10.6139 10.7786 10.7786 10.8803 10.8803 10.9835 10.9835 11.1117 11.1117 11.2575 11.2575 11.5075 11.5075 11.5758 11.5758 11.8549 11.8549 12.0475 12.0475 12.2743 12.2743 13.0031 13.0031 14.0002 14.0002 15.1933 15.1933 15.4018 15.4018 15.8266 15.8266 16.3819 16.3819 17.1332 17.1332 17.5810 17.5810 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 k = 0.0000 0.3849 0.4031 ( 9153 PWs) bands (ev): -38.9126 -38.9126 -38.5651 -38.5651 -10.9988 -10.9988 -10.8290 -10.8290 -10.7734 -10.7734 -10.6546 -10.6546 -10.4817 -10.4817 -10.4234 -10.4234 2.5178 2.5178 3.5092 3.5092 4.8149 4.8149 6.5336 6.5336 6.6810 6.6810 6.9023 6.9023 7.1568 7.1568 7.4438 7.4438 7.5521 7.5521 7.6799 7.6799 8.1143 8.1143 8.1653 8.1653 8.3201 8.3201 8.4644 8.4644 8.5570 8.5570 8.7507 8.7507 8.9236 8.9236 9.0058 9.0058 9.3922 9.3922 9.4870 9.4870 9.6076 9.6076 10.0030 10.0030 10.0993 10.0993 10.2332 10.2332 10.3822 10.3822 10.5938 10.5938 10.7422 10.7422 10.8044 10.8044 10.9808 10.9808 11.0595 11.0595 11.2428 11.2428 11.3432 11.3432 11.4736 11.4736 11.6164 11.6164 13.9247 13.9247 14.2206 14.2206 14.9946 14.9946 15.2629 15.2629 16.6796 16.6796 17.0009 17.0009 17.6051 17.6051 18.5332 18.5332 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 k = 0.0000-0.5774 0.0000 ( 9186 PWs) bands (ev): -38.9132 -38.9132 -38.5645 -38.5645 -11.0318 -11.0318 -10.8568 -10.8568 -10.7749 -10.7749 -10.6107 -10.6107 -10.4622 -10.4622 -10.4224 -10.4224 2.4618 2.4618 3.1595 3.1595 5.6030 5.6030 5.7966 5.7966 5.9774 5.9774 6.2391 6.2391 6.9737 6.9737 7.0699 7.0699 7.3645 7.3645 7.7581 7.7581 8.0023 8.0023 8.0041 8.0041 8.3101 8.3101 8.3487 8.3487 8.6717 8.6717 8.7971 8.7971 9.1489 9.1489 9.2582 9.2582 9.5651 9.5651 9.7430 9.7430 9.8927 9.8927 9.9664 9.9664 10.3544 10.3544 10.4295 10.4295 10.4524 10.4524 10.7214 10.7214 11.0058 11.0058 11.3526 11.3526 11.4419 11.4419 11.5278 11.5278 11.9349 11.9349 12.0323 12.0323 12.0850 12.0850 13.3271 13.3271 13.6909 13.6909 13.9822 13.9822 14.5843 14.5843 14.6669 14.6669 15.7547 15.7547 16.5947 16.5947 17.3877 17.3877 17.4661 17.4663 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2016 ( 9180 PWs) bands (ev): -38.9129 -38.9129 -38.5648 -38.5648 -11.0191 -11.0191 -10.8489 -10.8489 -10.7744 -10.7744 -10.6243 -10.6243 -10.4703 -10.4703 -10.4229 -10.4229 2.5712 2.5712 3.2280 3.2280 5.4793 5.4793 6.0045 6.0045 6.2367 6.2367 6.4464 6.4464 7.0115 7.0115 7.1966 7.1966 7.4530 7.4530 7.8983 7.8983 8.0160 8.0160 8.0691 8.0691 8.2781 8.2781 8.4080 8.4080 8.7087 8.7087 8.8286 8.8286 9.0731 9.0731 9.3037 9.3037 9.4466 9.4466 9.6328 9.6328 9.8424 9.8424 9.9816 9.9816 10.1682 10.1682 10.2236 10.2236 10.4251 10.4251 10.6347 10.6347 10.8273 10.8273 11.0371 11.0371 11.1684 11.1684 11.2549 11.2549 11.3747 11.3747 11.8258 11.8258 11.9294 11.9294 12.2746 12.2746 12.9561 12.9561 14.0257 14.0257 15.4577 15.4577 15.6216 15.6216 15.9455 15.9455 16.5121 16.5121 17.6761 17.6761 17.7753 17.7753 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 k = 0.0000-0.5774 0.4031 ( 9148 PWs) bands (ev): -38.9126 -38.9126 -38.5651 -38.5651 -10.9987 -10.9987 -10.8291 -10.8291 -10.7736 -10.7736 -10.6545 -10.6545 -10.4818 -10.4818 -10.4236 -10.4236 2.7651 2.7651 3.3412 3.3412 5.2677 5.2677 6.6033 6.6033 6.6357 6.6357 6.8114 6.8114 7.1647 7.1647 7.5675 7.5675 7.6631 7.6631 7.7973 7.7973 8.0865 8.0865 8.1855 8.1855 8.3033 8.3033 8.6551 8.6551 8.8175 8.8175 8.8882 8.8882 8.9486 8.9486 9.1385 9.1385 9.3248 9.3248 9.3972 9.3972 9.6615 9.6615 9.7238 9.7238 9.7889 9.7889 9.9764 9.9764 10.2638 10.2638 10.4137 10.4137 10.4322 10.4322 10.5873 10.5873 10.7394 10.7394 10.8080 10.8080 10.9104 10.9104 10.9654 10.9654 11.2992 11.2992 11.4650 11.4650 13.9153 13.9153 14.2176 14.2176 15.0013 15.0013 15.2601 15.2601 17.2274 17.2274 17.6558 17.6558 18.0998 18.0998 18.4347 18.4348 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 k = 0.1667 0.2887-0.0000 ( 9187 PWs) bands (ev): -38.9132 -38.9132 -38.5645 -38.5645 -11.0321 -11.0321 -10.8565 -10.8565 -10.7745 -10.7745 -10.6107 -10.6107 -10.4620 -10.4620 -10.4221 -10.4221 2.0505 2.0505 3.3880 3.3880 5.1022 5.1022 5.7448 5.7448 5.8984 5.8984 6.4402 6.4402 6.7879 6.7879 7.0954 7.0954 7.3249 7.3249 7.6370 7.6370 7.7983 7.7983 8.0135 8.0135 8.1567 8.1567 8.2641 8.2641 8.4486 8.4486 8.8425 8.8425 9.1655 9.1655 9.3757 9.3757 9.6679 9.6679 10.0341 10.0341 10.2803 10.2803 10.4692 10.4692 10.5360 10.5360 10.8654 10.8654 10.9999 10.9999 11.1295 11.1295 11.2625 11.2625 11.3451 11.3451 11.5294 11.5294 11.7414 11.7414 11.9726 11.9726 12.0157 12.0157 12.3943 12.3943 13.0044 13.0044 13.5639 13.5639 14.2036 14.2036 14.4537 14.4537 14.7794 14.7794 14.9045 14.9045 16.1695 16.1695 16.9093 16.9093 17.2677 17.2677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2016 ( 9159 PWs) bands (ev): -38.9129 -38.9129 -38.5648 -38.5648 -11.0193 -11.0193 -10.8486 -10.8486 -10.7740 -10.7740 -10.6243 -10.6243 -10.4701 -10.4701 -10.4225 -10.4225 2.1805 2.1805 3.4528 3.4528 4.9342 4.9342 5.9997 5.9997 6.1508 6.1508 6.6137 6.6137 6.9653 6.9653 7.1580 7.1580 7.2681 7.2681 7.7852 7.7852 7.9025 7.9025 7.9925 7.9925 8.1031 8.1031 8.2691 8.2691 8.4064 8.4064 8.9373 8.9373 9.1002 9.1002 9.3846 9.3846 9.6542 9.6542 9.7433 9.7433 9.9963 9.9963 10.3157 10.3157 10.5635 10.5635 10.6491 10.6491 10.8427 10.8427 10.9757 10.9757 11.0445 11.0445 11.2783 11.2783 11.4302 11.4302 11.6776 11.6776 11.7396 11.7396 11.8397 11.8397 12.1017 12.1017 12.5408 12.5408 12.6352 12.6352 14.1512 14.1512 14.7342 14.7342 15.1873 15.1873 16.0301 16.0301 16.1186 16.1186 17.4113 17.4113 17.6370 17.6370 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 0.9998 0.9998 0.0000 0.0000 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 0.4031 ( 9169 PWs) bands (ev): -38.9126 -38.9126 -38.5652 -38.5652 -10.9988 -10.9988 -10.8290 -10.8290 -10.7733 -10.7733 -10.6547 -10.6547 -10.4817 -10.4817 -10.4233 -10.4233 2.4241 2.4241 3.5642 3.5642 4.6488 4.6488 6.5290 6.5290 6.6357 6.6357 6.9353 6.9353 7.1421 7.1421 7.3595 7.3595 7.5023 7.5023 7.6502 7.6502 8.0553 8.0553 8.1564 8.1564 8.2353 8.2353 8.3319 8.3319 8.4825 8.4825 8.7952 8.7952 8.9540 8.9540 9.0819 9.0819 9.3720 9.3720 9.5382 9.5382 9.6614 9.6614 10.0712 10.0712 10.2193 10.2193 10.3352 10.3352 10.4202 10.4202 10.7041 10.7041 10.7477 10.7477 10.8886 10.8886 11.0654 11.0654 11.1529 11.1529 11.3551 11.3551 11.4631 11.4631 11.8258 11.8258 12.3601 12.3601 13.0657 13.0657 13.7494 13.7494 15.4300 15.4300 16.1093 16.1093 16.4565 16.4565 16.4974 16.4974 17.4756 17.4756 17.7232 17.7232 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 k = 0.1667 0.4811-0.0000 ( 9157 PWs) bands (ev): -38.9131 -38.9131 -38.5645 -38.5645 -11.0317 -11.0317 -10.8568 -10.8568 -10.7749 -10.7749 -10.6107 -10.6107 -10.4621 -10.4621 -10.4223 -10.4223 2.4624 2.4624 3.1626 3.1626 5.6467 5.6467 5.8145 5.8145 5.9375 5.9375 6.2456 6.2456 6.9537 6.9537 7.0387 7.0387 7.2910 7.2910 7.7173 7.7173 7.8535 7.8535 8.1901 8.1901 8.3790 8.3790 8.4143 8.4143 8.5652 8.5652 8.7545 8.7545 9.1930 9.1930 9.3214 9.3214 9.5647 9.5647 9.6635 9.6635 9.7770 9.7770 10.0573 10.0573 10.2547 10.2547 10.4115 10.4115 10.7196 10.7196 10.9495 10.9495 11.0876 11.0876 11.3458 11.3458 11.4769 11.4769 11.5504 11.5504 11.7377 11.7377 11.9835 11.9835 12.2152 12.2152 12.8437 12.8437 13.5389 13.5389 14.4423 14.4423 14.6704 14.6704 14.7542 14.7542 15.5866 15.5866 15.8772 15.8772 16.8598 16.8598 17.6226 17.6228 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 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 0.4811 0.2016 ( 9166 PWs) bands (ev): -38.9129 -38.9129 -38.5648 -38.5648 -11.0191 -11.0191 -10.8488 -10.8488 -10.7744 -10.7744 -10.6243 -10.6243 -10.4702 -10.4702 -10.4228 -10.4228 2.5718 2.5718 3.2309 3.2309 5.5133 5.5133 6.0419 6.0419 6.1828 6.1828 6.4613 6.4613 6.9290 6.9290 7.2158 7.2158 7.3836 7.3836 7.8614 7.8614 7.9674 7.9674 8.1954 8.1954 8.3064 8.3064 8.4363 8.4363 8.5639 8.5639 8.7862 8.7862 9.1606 9.1606 9.2985 9.2985 9.4647 9.4647 9.5758 9.5758 9.7728 9.7728 9.8675 9.8675 10.1798 10.1798 10.3448 10.3448 10.7062 10.7062 10.8028 10.8028 10.9164 10.9164 11.1300 11.1300 11.1793 11.1793 11.3862 11.3862 11.5284 11.5284 11.7170 11.7170 11.8611 11.8611 12.0434 12.0434 12.5250 12.5250 13.8681 13.8681 15.2055 15.2055 15.6802 15.6802 16.3307 16.3307 16.6540 16.6540 17.3875 17.3875 17.8885 17.8885 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 k = 0.1667 0.4811 0.4031 ( 9154 PWs) bands (ev): -38.9126 -38.9126 -38.5651 -38.5651 -10.9987 -10.9987 -10.8291 -10.8291 -10.7736 -10.7736 -10.6545 -10.6545 -10.4818 -10.4818 -10.4236 -10.4236 2.7657 2.7657 3.3436 3.3436 5.3006 5.3006 6.5612 6.5612 6.6645 6.6645 6.8150 6.8150 7.1356 7.1356 7.4709 7.4709 7.6778 7.6778 7.7896 7.7896 8.1250 8.1250 8.2452 8.2452 8.3289 8.3289 8.4869 8.4869 8.6263 8.6263 8.8590 8.8590 8.9571 8.9571 9.1221 9.1221 9.2962 9.2962 9.4507 9.4507 9.6163 9.6163 9.7129 9.7129 9.9722 9.9722 10.0764 10.0764 10.3163 10.3163 10.4575 10.4575 10.5512 10.5512 10.6748 10.6748 10.7670 10.7670 10.9135 10.9135 11.0287 11.0287 11.1276 11.1276 11.3683 11.3683 11.5529 11.5529 12.7532 12.7532 13.3042 13.3042 15.7229 15.7229 16.7851 16.7851 17.0745 17.0745 17.3070 17.3070 18.0298 18.0298 18.4413 18.4413 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 0.4080 0.4080 0.0000 0.0000 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 ( 9150 PWs) bands (ev): -38.9131 -38.9131 -38.5645 -38.5645 -11.0316 -11.0316 -10.8569 -10.8569 -10.7750 -10.7750 -10.6106 -10.6106 -10.4621 -10.4621 -10.4224 -10.4224 2.8342 2.8342 2.8539 2.8539 5.8721 5.8721 5.9514 5.9514 5.9910 5.9910 6.3085 6.3085 6.4467 6.4467 7.2989 7.2989 7.3484 7.3484 7.4578 7.4578 7.7597 7.7597 8.4390 8.4390 8.4549 8.4549 8.5734 8.5734 8.6062 8.6062 9.0255 9.0255 9.0801 9.0801 9.1068 9.1068 9.4084 9.4084 9.5422 9.5422 9.6220 9.6220 10.0275 10.0275 10.0853 10.0853 10.5704 10.5704 10.6942 10.6942 10.8622 10.8622 11.0618 11.0618 11.2806 11.2806 11.4076 11.4076 11.6117 11.6117 11.6569 11.6569 11.8001 11.8001 12.1686 12.1686 12.9702 12.9702 13.0430 13.0430 14.6558 14.6558 14.6971 14.6971 15.1604 15.1604 15.4434 15.4434 16.0864 16.0864 16.0901 16.0901 17.6645 17.6645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2016 ( 9165 PWs) bands (ev): -38.9129 -38.9129 -38.5648 -38.5648 -11.0190 -11.0190 -10.8489 -10.8489 -10.7745 -10.7745 -10.6243 -10.6243 -10.4703 -10.4703 -10.4229 -10.4229 2.9214 2.9214 2.9402 2.9402 6.0058 6.0058 6.0683 6.0683 6.1659 6.1659 6.3535 6.3535 6.5206 6.5206 7.3511 7.3511 7.5327 7.5327 7.6445 7.6445 7.9054 7.9054 8.3693 8.3693 8.4305 8.4305 8.5612 8.5612 8.6047 8.6047 8.9341 8.9341 9.0820 9.0820 9.2138 9.2138 9.3077 9.3077 9.3314 9.3314 9.7381 9.7381 9.8465 9.8465 10.0575 10.0575 10.5694 10.5694 10.7277 10.7277 10.7448 10.7448 10.9377 10.9377 11.1677 11.1677 11.2120 11.2120 11.4107 11.4107 11.4449 11.4449 11.5715 11.5715 11.7473 11.7473 11.8484 11.8484 12.0737 12.0737 13.4125 13.4125 15.9404 15.9404 15.9673 15.9673 16.5582 16.5582 16.5821 16.5821 16.6285 16.6285 18.2873 18.2873 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 k = 0.3333 0.5774 0.4031 ( 9177 PWs) bands (ev): -38.9126 -38.9126 -38.5652 -38.5652 -10.9987 -10.9987 -10.8292 -10.8292 -10.7737 -10.7737 -10.6546 -10.6546 -10.4819 -10.4819 -10.4238 -10.4238 3.0681 3.0681 3.0850 3.0850 5.9975 5.9975 6.0478 6.0478 6.6366 6.6366 6.8290 6.8290 7.0474 7.0474 7.4351 7.4351 7.9124 7.9124 7.9145 7.9145 8.0156 8.0156 8.2792 8.2792 8.2887 8.2887 8.3916 8.3916 8.6349 8.6349 8.9686 8.9686 8.9733 8.9733 9.0328 9.0328 9.2915 9.2915 9.4791 9.4791 9.5203 9.5203 9.7351 9.7351 9.9335 9.9335 10.1917 10.1917 10.3288 10.3288 10.4795 10.4795 10.5197 10.5197 10.7175 10.7175 10.7776 10.7776 10.9104 10.9104 11.0860 11.0860 11.0922 11.0922 11.2078 11.2078 11.4473 11.4473 11.9743 11.9743 12.4800 12.4800 16.9118 16.9118 16.9829 16.9829 17.0770 17.0770 17.8557 17.8557 17.9256 17.9256 18.6024 18.6024 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 the Fermi energy is 12.7481 ev ! total energy = -598.61539771 Ry Harris-Foulkes estimate = -598.61539771 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -69.13810364 Ry hartree contribution = 110.82423316 Ry xc contribution = -177.94178435 Ry ewald contribution = -462.35946951 Ry smearing contrib. (-TS) = -0.00027336 Ry convergence has been achieved in 9 iterations Writing output data file NaBPt3.save init_run : 3.84s CPU 4.42s WALL ( 1 calls) electrons : 96.58s CPU 99.88s WALL ( 1 calls) Called by init_run: wfcinit : 3.35s CPU 3.61s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 84.65s CPU 86.65s WALL ( 9 calls) sum_band : 10.72s CPU 11.08s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 1.17s CPU 1.51s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.25s WALL ( 399 calls) cegterg : 81.31s CPU 81.98s WALL ( 189 calls) Called by sum_band: sum_band:bec : 1.42s CPU 1.41s WALL ( 189 calls) addusdens : 0.53s CPU 0.83s WALL ( 9 calls) Called by *egterg: h_psi : 50.74s CPU 51.28s WALL ( 943 calls) s_psi : 4.06s CPU 4.09s WALL ( 943 calls) g_psi : 0.12s CPU 0.12s WALL ( 733 calls) cdiaghg : 18.12s CPU 18.48s WALL ( 922 calls) cegterg:over : 4.10s CPU 4.03s WALL ( 733 calls) cegterg:upda : 3.36s CPU 3.34s WALL ( 733 calls) cegterg:last : 1.14s CPU 1.09s WALL ( 193 calls) cdiaghg:chol : 1.01s CPU 1.13s WALL ( 922 calls) cdiaghg:inve : 0.86s CPU 0.84s WALL ( 922 calls) cdiaghg:para : 1.54s CPU 1.53s WALL ( 1844 calls) Called by h_psi: h_psi:vloc : 42.01s CPU 42.40s WALL ( 943 calls) h_psi:vnl : 8.54s CPU 8.67s WALL ( 943 calls) add_vuspsi : 4.48s CPU 4.50s WALL ( 943 calls) General routines calbec : 5.35s CPU 5.48s WALL ( 1132 calls) fft : 0.13s CPU 0.16s WALL ( 294 calls) ffts : 0.04s CPU 0.02s WALL ( 76 calls) fftw : 45.84s CPU 46.17s WALL ( 276616 calls) interpolate : 0.06s CPU 0.06s WALL ( 76 calls) Parallel routines fft_scatter : 14.17s CPU 14.56s WALL ( 276986 calls) PWSCF : 1m44.99s CPU 1m53.60s WALL This run was terminated on: 15:44:49 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=