Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:39:44 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 19 5 2950 672 107 Max 53 20 6 2956 698 116 Sum 1877 709 213 106361 24729 4041 bravais-lattice index = 14 lattice parameter (alat) = 7.3624 a.u. unit-cell volume = 698.3794 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.362372 celldm(2)= 1.000000 celldm(3)= 1.750000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.750000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.571429 ) PseudoPot. # 1 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e 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 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Al 3.00 26.98150 Al( 1.00) Pt 10.00 195.08400 Pt( 1.00) P 5.00 30.97380 P( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2857143), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.2857143), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.2857143), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.2857143), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.2857143), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 Dense grid: 106361 G-vectors FFT dimensions: ( 50, 50, 90) Smooth grid: 24729 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 184, 70) NL pseudopotentials 0.33 Mb ( 92, 238) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2956) G-vector shells 0.01 Mb ( 1205) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.79 Mb ( 184, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.51 Mb ( 238, 2, 70) Arrays for rho mixing 0.92 Mb ( 7500, 8) Initial potential from superposition of free atoms starting charge 57.99671, renormalised to 58.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 60.0 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.41E-04, avg # of iterations = 2.9 total cpu time spent up to now is 13.1 secs total energy = -345.02091713 Ry Harris-Foulkes estimate = -345.36270451 Ry estimated scf accuracy < 0.50728902 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-04, avg # of iterations = 3.8 total cpu time spent up to now is 18.3 secs total energy = -344.93073507 Ry Harris-Foulkes estimate = -345.40997340 Ry estimated scf accuracy < 1.08652797 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-04, avg # of iterations = 3.2 total cpu time spent up to now is 23.1 secs total energy = -345.13072262 Ry Harris-Foulkes estimate = -345.33591798 Ry estimated scf accuracy < 0.72582726 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-04, avg # of iterations = 2.0 total cpu time spent up to now is 26.5 secs total energy = -345.21567526 Ry Harris-Foulkes estimate = -345.21758932 Ry estimated scf accuracy < 0.00505332 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-06, avg # of iterations = 6.3 total cpu time spent up to now is 33.4 secs total energy = -345.22103521 Ry Harris-Foulkes estimate = -345.22297649 Ry estimated scf accuracy < 0.00636615 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-06, avg # of iterations = 2.5 total cpu time spent up to now is 37.0 secs total energy = -345.22157331 Ry Harris-Foulkes estimate = -345.22184499 Ry estimated scf accuracy < 0.00089254 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 3.7 total cpu time spent up to now is 41.0 secs total energy = -345.22166871 Ry Harris-Foulkes estimate = -345.22170094 Ry estimated scf accuracy < 0.00006622 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 4.1 total cpu time spent up to now is 47.2 secs total energy = -345.22172069 Ry Harris-Foulkes estimate = -345.22172981 Ry estimated scf accuracy < 0.00002724 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-08, avg # of iterations = 1.2 total cpu time spent up to now is 50.3 secs total energy = -345.22172231 Ry Harris-Foulkes estimate = -345.22172324 Ry estimated scf accuracy < 0.00000280 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-09, avg # of iterations = 3.1 total cpu time spent up to now is 55.6 secs total energy = -345.22172336 Ry Harris-Foulkes estimate = -345.22172339 Ry estimated scf accuracy < 0.00000012 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-10, avg # of iterations = 2.7 total cpu time spent up to now is 59.9 secs total energy = -345.22172337 Ry Harris-Foulkes estimate = -345.22172338 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-11, avg # of iterations = 2.6 total cpu time spent up to now is 64.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3099 PWs) bands (ev): 1.7578 1.7578 6.4830 6.4830 6.9538 6.9538 8.4235 8.4235 8.6725 8.6725 9.5801 9.5801 9.5882 9.5882 9.7092 9.7092 9.9030 9.9030 10.0482 10.0482 10.1323 10.1323 10.6825 10.6825 10.7344 10.7344 12.3389 12.3389 12.7467 12.7467 12.8489 12.8489 13.0710 13.0710 13.4698 13.4698 13.5208 13.5208 13.9664 13.9664 14.0848 14.0848 14.5172 14.5172 14.5533 14.5533 14.6211 14.6211 15.0751 15.0751 15.0825 15.0825 15.3092 15.3092 15.3711 15.3711 16.2738 16.2738 16.2939 16.2939 18.6063 18.6063 18.7280 18.7280 20.1304 20.1304 20.5822 20.5822 20.6385 20.6385 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 0.2718 0.2718 0.0782 0.0782 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 0.1429 ( 3114 PWs) bands (ev): 1.8085 1.8085 5.9853 5.9853 7.3573 7.3573 8.3742 8.3742 8.6138 8.6138 9.3556 9.3556 9.6371 9.6371 9.7628 9.7628 10.0648 10.0648 10.1883 10.1883 10.3130 10.3130 10.9362 10.9362 11.0774 11.0774 12.3697 12.3697 12.4095 12.4095 12.7294 12.7294 12.9049 12.9049 13.0769 13.0769 13.2269 13.2269 13.5722 13.5722 13.9211 13.9211 14.1514 14.1514 14.1565 14.1565 14.8162 14.8162 14.9348 14.9348 15.6214 15.6214 16.1737 16.1737 16.2509 16.2509 16.3696 16.3696 16.7199 16.7199 17.8012 17.8012 19.1074 19.1074 19.2973 19.2973 19.8152 19.8152 20.6282 20.6282 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 0.9983 0.9983 0.6669 0.6669 0.0003 0.0003 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 0.0000-0.2857 ( 3154 PWs) bands (ev): 1.8623 1.8623 5.6756 5.6756 7.6142 7.6142 8.3292 8.3292 8.5672 8.5672 9.0844 9.0844 9.7059 9.7059 9.9043 9.9043 9.9802 9.9802 10.3366 10.3366 10.9301 10.9301 11.0192 11.0192 11.7733 11.7733 11.8724 11.8724 12.1003 12.1003 12.2484 12.2484 12.7472 12.7472 13.0354 13.0354 13.1190 13.1190 13.3568 13.3568 13.8654 13.8654 13.9081 13.9081 14.0425 14.0425 14.8452 14.8452 14.8813 14.8813 16.0365 16.0365 16.2321 16.2321 16.2532 16.2532 17.3694 17.3694 17.6808 17.6808 18.0533 18.0533 18.2364 18.2364 18.3963 18.3963 19.3559 19.3559 20.7776 20.7777 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 0.8887 0.8887 0.6281 0.6281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 3109 PWs) bands (ev): 1.8887 1.8887 6.7207 6.7207 7.0280 7.0280 8.4112 8.4112 8.6545 8.6545 9.6764 9.6764 9.7694 9.7694 9.8612 9.8612 9.9851 9.9851 10.1404 10.1404 10.2657 10.2657 10.7437 10.7437 10.7978 10.7978 12.0418 12.0418 12.5432 12.5432 12.8990 12.8990 13.1620 13.1620 13.1860 13.1860 13.5364 13.5364 13.8686 13.8686 14.0227 14.0227 14.1872 14.1872 14.2991 14.2991 14.4113 14.4113 14.6305 14.6305 14.9420 14.9420 15.0600 15.0600 15.1672 15.1672 15.9130 15.9130 16.8540 16.8540 18.3919 18.3919 19.0293 19.0293 19.4213 19.4213 19.9939 19.9939 20.7552 20.7552 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 k = 0.0000 0.1429 0.1429 ( 3112 PWs) bands (ev): 1.9324 1.9324 6.2140 6.2140 7.4809 7.4809 8.3660 8.3660 8.6127 8.6127 9.5367 9.5367 9.7958 9.7958 9.8713 9.8713 10.1843 10.1843 10.2256 10.2256 10.3797 10.3797 10.9288 10.9288 11.0908 11.0908 12.0257 12.0257 12.3032 12.3032 12.3600 12.3600 12.9213 12.9213 13.1680 13.1680 13.3458 13.3458 13.5195 13.5195 13.7409 13.7409 14.0741 14.0741 14.3407 14.3407 14.5186 14.5186 14.8498 14.8498 15.1663 15.1663 15.5264 15.5264 15.8267 15.8267 15.9165 15.9165 17.4125 17.4125 18.0051 18.0051 18.2917 18.2917 19.2535 19.2535 20.0264 20.0264 20.7185 20.7185 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 k = 0.0000 0.1429-0.2857 ( 3120 PWs) bands (ev): 1.9784 1.9784 5.9252 5.9252 7.7858 7.7858 8.2802 8.2802 8.5590 8.5590 9.3225 9.3225 9.8421 9.8421 10.0131 10.0131 10.1106 10.1106 10.4524 10.4524 10.7961 10.7961 11.0180 11.0180 11.4307 11.4307 11.7221 11.7221 12.0895 12.0895 12.1552 12.1552 12.5566 12.5566 12.7974 12.7974 13.1386 13.1386 13.4632 13.4632 13.8940 13.8940 14.0903 14.0903 14.3233 14.3233 14.5783 14.5783 14.8251 14.8251 15.4373 15.4373 15.7572 15.7572 15.8678 15.8678 16.8790 16.8790 17.1709 17.1709 17.6061 17.6061 18.6368 18.6368 18.7807 18.7807 19.6329 19.6329 20.6410 20.6411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 3105 PWs) bands (ev): 2.2043 2.2043 7.1897 7.1897 7.3844 7.3844 8.5187 8.5187 8.7341 8.7341 9.5507 9.5507 9.9139 9.9139 10.2337 10.2337 10.2846 10.2846 10.5555 10.5555 10.6448 10.6448 10.9528 10.9528 11.0156 11.0156 11.4849 11.4849 12.2445 12.2445 12.4996 12.4996 12.6574 12.6574 13.0670 13.0670 13.3436 13.3436 13.5035 13.5035 13.5892 13.5892 13.6722 13.6722 13.8920 13.8920 14.0875 14.0875 14.3147 14.3147 14.4696 14.4696 14.6914 14.6914 15.0031 15.0031 15.4640 15.4640 17.3876 17.3876 17.7284 17.7284 17.8035 17.8035 19.5210 19.5210 20.0485 20.0485 21.1653 21.1653 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 k = 0.0000 0.2857 0.1429 ( 3104 PWs) bands (ev): 2.2324 2.2324 6.8347 6.8347 7.7091 7.7091 8.4539 8.4539 8.6926 8.6926 9.7678 9.7678 10.0237 10.0237 10.1860 10.1860 10.2277 10.2277 10.5681 10.5681 10.6370 10.6370 11.0936 11.0936 11.1842 11.1842 11.6190 11.6190 11.8275 11.8275 12.1049 12.1049 12.7727 12.7727 12.8352 12.8352 13.0699 13.0699 13.2571 13.2571 13.5226 13.5226 13.7833 13.7833 13.9892 13.9892 14.1335 14.1335 14.5265 14.5265 14.5788 14.5788 15.0603 15.0603 15.2382 15.2382 15.3807 15.3807 16.7234 16.7234 18.3218 18.3218 18.5415 18.5415 19.0911 19.0911 20.2394 20.2394 20.8884 20.8884 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 k = 0.0000 0.2857-0.2857 ( 3118 PWs) bands (ev): 2.2614 2.2614 6.6237 6.6237 8.0337 8.0337 8.2607 8.2607 8.6405 8.6405 9.8229 9.8229 10.2160 10.2160 10.2815 10.2815 10.3075 10.3075 10.5105 10.5105 10.6051 10.6051 11.1717 11.1717 11.2459 11.2459 11.6681 11.6681 11.7133 11.7133 12.0095 12.0095 12.4616 12.4616 12.5624 12.5624 12.7498 12.7498 13.2355 13.2355 13.5717 13.5717 13.7112 13.7112 14.1474 14.1474 14.1824 14.1824 14.6843 14.6843 14.8802 14.8802 15.0049 15.0049 15.1704 15.1704 15.7408 15.7408 16.6027 16.6027 18.1083 18.1083 19.2604 19.2604 19.6928 19.6928 19.8514 19.8514 20.1616 20.1616 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 k = 0.0000 0.4286-0.0000 ( 3087 PWs) bands (ev): 2.4830 2.4830 7.4461 7.4461 8.1592 8.1592 8.6607 8.6607 8.8045 8.8045 9.1881 9.1881 9.8880 9.8880 10.2404 10.2404 10.8182 10.8182 10.8825 10.8825 11.0644 11.0644 11.1048 11.1048 11.4283 11.4283 11.5096 11.5096 11.8233 11.8233 12.1953 12.1953 12.2305 12.2305 12.6351 12.6351 12.8160 12.8160 12.8972 12.8972 13.0407 13.0407 13.5248 13.5248 13.7706 13.7706 13.8371 13.8371 14.0609 14.0609 14.1254 14.1254 14.7108 14.7108 14.9508 14.9508 15.3079 15.3079 16.3208 16.3208 17.0478 17.0478 18.4140 18.4140 19.5755 19.5755 20.7833 20.7833 21.2131 21.2131 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 0.0117 0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1429 ( 3101 PWs) bands (ev): 2.4997 2.4997 7.5060 7.5060 7.8684 7.8684 8.6931 8.6931 8.9017 8.9017 9.2911 9.2911 10.1211 10.1211 10.3385 10.3385 10.7407 10.7407 10.9068 10.9068 11.0933 11.0933 11.2137 11.2137 11.3176 11.3176 11.4863 11.4863 11.7284 11.7284 11.9728 11.9728 12.2669 12.2669 12.5419 12.5419 12.6643 12.6643 12.7950 12.7950 12.9092 12.9092 13.3724 13.3724 13.6019 13.6019 14.0130 14.0130 14.0723 14.0723 14.2759 14.2759 14.5711 14.5711 14.9363 14.9363 15.3017 15.3017 16.6024 16.6024 17.9225 17.9225 18.9560 18.9560 19.3774 19.3774 20.5385 20.5385 20.9022 20.9022 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 k = 0.0000 0.4286-0.2857 ( 3088 PWs) bands (ev): 2.5168 2.5168 7.5047 7.5047 7.7745 7.7745 8.6612 8.6612 8.8038 8.8038 9.6285 9.6285 10.3214 10.3214 10.5621 10.5621 10.7085 10.7085 10.7928 10.7928 10.9832 10.9832 11.1382 11.1382 11.2104 11.2104 11.4385 11.4385 11.7308 11.7308 11.9593 11.9593 12.2056 12.2056 12.4698 12.4698 12.6037 12.6037 12.6268 12.6268 12.9174 12.9174 13.3318 13.3318 13.4782 13.4782 14.0604 14.0604 14.1247 14.1247 14.3073 14.3073 14.4561 14.4561 14.5487 14.5487 15.5324 15.5324 17.3959 17.3959 18.6684 18.6684 19.1991 19.1991 19.6026 19.6026 19.7620 19.7620 20.6280 20.6280 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 k = 0.1429 0.1429-0.0000 ( 3109 PWs) bands (ev): 2.0133 2.0133 6.9419 6.9419 7.0717 7.0717 8.3845 8.3845 8.6460 8.6460 9.7602 9.7602 9.8607 9.8607 9.9665 9.9665 10.1429 10.1429 10.2607 10.2607 10.4723 10.4723 10.7739 10.7739 10.8599 10.8599 11.7762 11.7762 12.5270 12.5270 12.7554 12.7554 13.0052 13.0052 13.1945 13.1945 13.4071 13.4071 13.6362 13.6362 13.8369 13.8369 13.9569 13.9569 14.0615 14.0615 14.4724 14.4724 14.5246 14.5246 14.6458 14.6458 14.9698 14.9698 15.0790 15.0790 15.9014 15.9014 16.8894 16.8894 18.3447 18.3447 19.0359 19.0359 19.3776 19.3776 20.0053 20.0053 20.5235 20.5235 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 k = 0.1429 0.1429 0.1429 ( 3119 PWs) bands (ev): 2.0501 2.0501 6.4271 6.4271 7.5725 7.5725 8.3317 8.3317 8.6481 8.6481 9.6716 9.6716 9.8646 9.8646 10.0391 10.0391 10.2400 10.2400 10.2889 10.2889 10.5097 10.5097 10.9307 10.9307 11.0915 11.0915 11.6728 11.6728 12.1525 12.1525 12.5349 12.5349 12.7772 12.7772 13.0278 13.0278 13.2481 13.2481 13.4488 13.4488 13.8811 13.8811 13.9748 13.9748 14.0802 14.0802 14.4815 14.4815 14.6069 14.6069 14.8510 14.8510 15.2373 15.2373 15.7672 15.7672 16.0469 16.0469 17.1819 17.1819 18.1512 18.1512 18.4895 18.4895 18.8271 18.8271 19.5713 19.5713 21.1783 21.1783 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 k = 0.1429 0.1429-0.2857 ( 3108 PWs) bands (ev): 2.0884 2.0884 6.1675 6.1675 7.9448 7.9448 8.1622 8.1622 8.6428 8.6428 9.4946 9.4946 9.9094 9.9094 10.1824 10.1824 10.2058 10.2058 10.4840 10.4840 10.7097 10.7097 11.0301 11.0301 11.2144 11.2144 11.6594 11.6594 11.8425 11.8425 12.2009 12.2009 12.4175 12.4175 12.7104 12.7104 13.1174 13.1174 13.6482 13.6482 13.8784 13.8784 14.1494 14.1494 14.2163 14.2163 14.5669 14.5669 14.5926 14.5926 14.9612 14.9612 15.3757 15.3757 15.8641 15.8641 17.1230 17.1230 17.3352 17.3352 17.6765 17.6765 17.9060 17.9060 18.0596 18.0596 20.1168 20.1168 20.7151 20.7151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 3092 PWs) bands (ev): 2.3128 2.3128 7.1680 7.1680 7.5673 7.5673 8.4506 8.4506 8.6414 8.6414 9.8311 9.8311 9.9627 9.9627 10.2325 10.2325 10.3363 10.3363 10.7478 10.7478 10.7988 10.7988 10.8992 10.8992 11.1162 11.1162 11.4549 11.4549 12.0838 12.0838 12.3308 12.3308 12.5372 12.5372 13.0248 13.0248 13.0948 13.0948 13.3376 13.3376 13.4347 13.4347 13.6988 13.6988 13.8501 13.8501 14.1494 14.1494 14.2946 14.2946 14.4942 14.4942 14.7237 14.7237 14.9964 14.9964 15.7206 15.7206 17.2829 17.2829 17.5054 17.5054 17.9508 17.9508 18.9743 18.9743 20.2690 20.2690 21.1836 21.1836 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 k = 0.1429 0.2857 0.1429 ( 3099 PWs) bands (ev): 2.3344 2.3344 6.9883 6.9883 7.7360 7.7360 8.4549 8.4549 8.6401 8.6401 9.9284 9.9284 10.0306 10.0306 10.1620 10.1620 10.3726 10.3726 10.6099 10.6099 10.7203 10.7203 11.0255 11.0255 11.2061 11.2061 11.4761 11.4761 11.9270 11.9270 12.1815 12.1815 12.4780 12.4780 12.7782 12.7782 12.9319 12.9319 13.1456 13.1456 13.4949 13.4949 13.7179 13.7179 14.0090 14.0090 14.1565 14.1565 14.4341 14.4341 14.5584 14.5584 15.0387 15.0387 15.4192 15.4192 15.6148 15.6148 16.8993 16.8993 17.6155 17.6155 18.6797 18.6797 18.9516 18.9516 19.5318 19.5318 21.2997 21.2997 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 k = 0.1429 0.2857-0.2857 ( 3108 PWs) bands (ev): 2.3564 2.3564 6.8472 6.8472 7.9318 7.9318 8.3805 8.3805 8.6488 8.6488 9.8905 9.8905 10.1111 10.1111 10.2473 10.2473 10.4510 10.4510 10.5015 10.5015 10.6944 10.6944 11.0980 11.0980 11.1908 11.1908 11.5654 11.5654 11.8582 11.8582 11.8743 11.8743 12.3596 12.3596 12.5273 12.5273 12.8887 12.8887 13.0661 13.0661 13.5539 13.5539 13.7321 13.7321 14.0703 14.0703 14.1884 14.1884 14.6190 14.6190 14.7002 14.7002 15.1723 15.1723 15.5562 15.5562 15.8187 15.8187 16.7994 16.7994 17.9129 17.9129 18.3813 18.3813 18.8270 18.8270 19.9965 19.9965 20.0947 20.0947 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 k = 0.1429 0.4286-0.0000 ( 3092 PWs) bands (ev): 2.5752 2.5752 7.4232 7.4232 8.1095 8.1095 8.3773 8.3773 8.9149 8.9149 9.6400 9.6400 9.9427 9.9427 10.1879 10.1879 10.7511 10.7511 10.8971 10.8971 11.0481 11.0481 11.1666 11.1666 11.2917 11.2917 11.5470 11.5470 11.7057 11.7057 12.0108 12.0108 12.2265 12.2265 12.7580 12.7580 12.8165 12.8165 12.9788 12.9788 13.3057 13.3057 13.4345 13.4345 13.7125 13.7125 14.0357 14.0357 14.2415 14.2415 14.2881 14.2881 14.7193 14.7193 14.7887 14.7887 15.4946 15.4946 16.2911 16.2911 17.0548 17.0548 17.5945 17.5945 19.6789 19.6789 20.7048 20.7048 20.9741 20.9741 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 0.0944 0.0944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1429 ( 3086 PWs) bands (ev): 2.5865 2.5865 7.5118 7.5118 7.9679 7.9679 8.4471 8.4471 8.8727 8.8727 9.6371 9.6371 10.1519 10.1519 10.2529 10.2529 10.6621 10.6621 10.8362 10.8362 11.0458 11.0458 11.1589 11.1589 11.3502 11.3502 11.5179 11.5179 11.6619 11.6619 11.9236 11.9236 12.0836 12.0836 12.6020 12.6020 12.7543 12.7543 12.9073 12.9073 13.2223 13.2223 13.5298 13.5298 13.6593 13.6593 14.0452 14.0452 14.2068 14.2068 14.3674 14.3674 14.5816 14.5816 14.9863 14.9863 15.3077 15.3077 16.5892 16.5892 17.7982 17.7982 18.1172 18.1172 19.5622 19.5622 20.1659 20.1659 20.7827 20.7827 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 k = 0.1429 0.4286-0.2857 ( 3090 PWs) bands (ev): 2.5979 2.5979 7.6619 7.6619 7.7899 7.7899 8.5111 8.5111 8.8168 8.8168 9.6809 9.6809 10.2431 10.2431 10.4957 10.4957 10.6066 10.6066 10.7175 10.7175 11.0251 11.0251 11.0798 11.0798 11.3154 11.3154 11.4345 11.4345 11.5376 11.5376 11.9812 11.9812 12.0800 12.0800 12.5445 12.5445 12.7105 12.7105 12.7727 12.7727 13.2276 13.2276 13.4306 13.4306 13.6555 13.6555 14.0561 14.0561 14.2572 14.2572 14.3310 14.3310 14.5469 14.5469 14.7609 14.7609 15.4659 15.4659 17.4043 17.4043 18.2322 18.2322 18.8502 18.8502 19.3543 19.3543 19.4880 19.4880 19.9360 19.9360 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 k = 0.2857 0.2857-0.0000 ( 3121 PWs) bands (ev): 2.5696 2.5696 7.1610 7.1610 8.0485 8.0485 8.2787 8.2787 8.6431 8.6431 9.9180 9.9180 10.2138 10.2138 10.4018 10.4018 10.5565 10.5565 10.6937 10.6937 10.9527 10.9527 11.0393 11.0393 11.3180 11.3180 11.5521 11.5521 11.6816 11.6816 12.0573 12.0573 12.2053 12.2053 12.8404 12.8404 13.1087 13.1087 13.2336 13.2336 13.3716 13.3716 13.4794 13.4794 13.7534 13.7534 14.0772 14.0772 14.2722 14.2722 14.5497 14.5497 14.7180 14.7180 15.0638 15.0638 15.9005 15.9005 16.9713 16.9713 17.2423 17.2423 17.7541 17.7541 18.2683 18.2683 19.9737 19.9737 20.2326 20.2326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1429 ( 3102 PWs) bands (ev): 2.5783 2.5783 7.2754 7.2754 7.9376 7.9376 8.3071 8.3071 8.7030 8.7030 9.9799 9.9799 10.1336 10.1336 10.3951 10.3951 10.4770 10.4770 10.6097 10.6097 10.8408 10.8408 10.9969 10.9969 11.3456 11.3456 11.5608 11.5608 11.6478 11.6478 12.0080 12.0080 12.2764 12.2764 12.7542 12.7542 12.9230 12.9230 13.2208 13.2208 13.3796 13.3796 13.5169 13.5169 13.7917 13.7917 14.1711 14.1711 14.3478 14.3478 14.5932 14.5932 14.8415 14.8415 15.4066 15.4066 15.7617 15.7617 17.1400 17.1400 17.2788 17.2788 17.4482 17.4482 18.6980 18.6980 20.0249 20.0249 20.6346 20.6347 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 k = 0.2857 0.2857-0.2857 ( 3084 PWs) bands (ev): 2.5871 2.5871 7.4649 7.4649 7.7521 7.7521 8.3484 8.3484 8.7573 8.7573 9.9228 9.9228 10.0027 10.0027 10.3868 10.3868 10.5441 10.5441 10.5691 10.5691 10.9221 10.9221 11.0715 11.0715 11.2058 11.2058 11.5357 11.5357 11.5951 11.5951 11.7786 11.7786 12.2530 12.2530 12.6642 12.6642 12.7693 12.7693 13.2857 13.2857 13.3956 13.3956 13.7398 13.7398 13.8728 13.8728 14.2230 14.2230 14.5315 14.5315 14.6450 14.6450 14.7325 14.7325 15.4111 15.4111 16.0145 16.0145 17.0321 17.0321 17.4481 17.4481 17.6575 17.6575 18.6330 18.6330 19.6758 19.6758 19.9012 19.9012 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 k = 0.2857 0.4286-0.0000 ( 3089 PWs) bands (ev): 2.7892 2.7892 7.3656 7.3656 7.8252 7.8252 8.6692 8.6692 8.7803 8.7803 9.9595 9.9595 10.1023 10.1023 10.2365 10.2365 10.5764 10.5764 10.7522 10.7522 11.0664 11.0664 11.2133 11.2133 11.4297 11.4297 11.5758 11.5758 11.6536 11.6536 11.9363 11.9363 12.2623 12.2623 12.7505 12.7505 12.9973 12.9973 13.1223 13.1223 13.3061 13.3061 13.5821 13.5821 13.7162 13.7162 14.2384 14.2384 14.4431 14.4431 14.5919 14.5919 14.6635 14.6635 14.9241 14.9241 15.6596 15.6596 16.0632 16.0632 16.9503 16.9503 17.1707 17.1707 18.3843 18.3843 19.6008 19.6008 20.3029 20.3029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1429 ( 3096 PWs) bands (ev): 2.7916 2.7916 7.4742 7.4742 7.8844 7.8844 8.5531 8.5531 8.8413 8.8413 9.9110 9.9110 10.0316 10.0316 10.3128 10.3128 10.5446 10.5446 10.7902 10.7902 10.9133 10.9133 11.0355 11.0355 11.4139 11.4139 11.5072 11.5072 11.8307 11.8307 12.0302 12.0302 12.2246 12.2246 12.7327 12.7327 12.9468 12.9468 13.0670 13.0670 13.3464 13.3464 13.4813 13.4813 13.7836 13.7836 14.0725 14.0725 14.4053 14.4053 14.5140 14.5140 14.6247 14.6247 15.0675 15.0675 15.3637 15.3637 16.5303 16.5303 17.2787 17.2787 17.6341 17.6341 18.5503 18.5503 19.4904 19.4904 20.2344 20.2344 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 k = 0.2857 0.4286-0.2857 ( 3088 PWs) bands (ev): 2.7940 2.7940 7.5961 7.5961 8.0113 8.0113 8.3531 8.3531 8.9194 8.9194 9.7365 9.7365 10.0330 10.0330 10.3017 10.3017 10.6987 10.6987 10.8097 10.8097 10.8807 10.8807 11.0049 11.0049 11.2802 11.2802 11.3936 11.3936 11.7903 11.7903 12.0102 12.0102 12.2780 12.2780 12.7558 12.7558 12.8875 12.8875 12.9940 12.9940 13.4188 13.4188 13.5881 13.5881 13.7608 13.7608 14.0106 14.0106 14.2701 14.2701 14.4393 14.4393 14.5368 14.5368 15.0485 15.0485 15.4419 15.4419 16.8039 16.8039 17.7286 17.7286 18.0334 18.0334 18.9329 18.9329 19.3855 19.3855 19.6535 19.6535 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 k = 0.4286 0.4286-0.0000 ( 3100 PWs) bands (ev): 2.9667 2.9667 7.4254 7.4254 7.6325 7.6325 8.5135 8.5135 9.2481 9.2481 9.7187 9.7187 9.9450 9.9450 10.1981 10.1981 10.4611 10.4611 10.6876 10.6876 11.1838 11.1838 11.4335 11.4335 11.6242 11.6242 11.8018 11.8018 11.8259 11.8259 12.0095 12.0095 12.3503 12.3503 12.6567 12.6567 13.0664 13.0664 13.3760 13.3760 13.3927 13.3927 13.4621 13.4621 13.8951 13.8951 14.0340 14.0340 14.3381 14.3381 14.7476 14.7476 14.8397 14.8397 15.1515 15.1515 15.5242 15.5242 15.9683 15.9683 16.6430 16.6430 17.1608 17.1608 17.5176 17.5176 18.9204 18.9204 19.9061 19.9061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1429 ( 3082 PWs) bands (ev): 2.9678 2.9678 7.4610 7.4610 7.6345 7.6345 8.6100 8.6100 9.2756 9.2756 9.7849 9.7849 9.8414 9.8414 10.2761 10.2761 10.4403 10.4403 10.6694 10.6694 10.7763 10.7763 11.5032 11.5032 11.6484 11.6484 11.7575 11.7575 12.0729 12.0729 12.2090 12.2090 12.4935 12.4935 12.7473 12.7473 12.8782 12.8782 13.0159 13.0159 13.2460 13.2460 13.3841 13.3841 13.7293 13.7293 13.8588 13.8588 14.2582 14.2582 14.6245 14.6245 14.7367 14.7367 15.0288 15.0288 15.7680 15.7680 16.4946 16.4946 16.8548 16.8548 17.2318 17.2318 17.6120 17.6120 19.2253 19.2253 20.2426 20.2431 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 k = 0.4286 0.4286-0.2857 ( 3106 PWs) bands (ev): 2.9688 2.9688 7.4930 7.4930 7.6425 7.6425 8.7305 8.7305 9.3242 9.3242 9.7017 9.7017 9.9085 9.9085 9.9933 9.9933 10.5691 10.5691 10.7338 10.7338 10.8531 10.8531 11.3876 11.3876 11.6369 11.6369 11.7097 11.7097 11.9138 11.9138 12.3289 12.3289 12.5549 12.5549 12.7715 12.7715 12.8040 12.8040 12.9718 12.9718 13.2267 13.2267 13.3334 13.3334 13.7983 13.7983 13.8344 13.8344 13.9584 13.9584 14.1986 14.1986 14.6716 14.6716 15.1482 15.1482 15.8868 15.8868 16.7268 16.7268 17.1153 17.1153 17.2679 17.2679 17.7964 17.7964 19.7366 19.7366 20.5690 20.5690 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 the Fermi energy is 16.2604 ev ! total energy = -345.22172337 Ry Harris-Foulkes estimate = -345.22172338 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 57.19430078 Ry hartree contribution = 35.07755738 Ry xc contribution = -126.12713851 Ry ewald contribution = -311.36638253 Ry smearing contrib. (-TS) = -0.00006049 Ry convergence has been achieved in 12 iterations Writing output data file AlPPt5.save init_run : 1.82s CPU 1.94s WALL ( 1 calls) electrons : 57.89s CPU 59.09s WALL ( 1 calls) Called by init_run: wfcinit : 1.40s CPU 1.45s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 46.45s CPU 47.52s WALL ( 13 calls) sum_band : 9.40s CPU 9.47s WALL ( 13 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.07s CPU 0.06s WALL ( 13 calls) newd : 1.99s CPU 2.04s WALL ( 13 calls) mix_rho : 0.03s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.15s WALL ( 810 calls) cegterg : 44.09s CPU 44.94s WALL ( 390 calls) Called by sum_band: sum_band:bec : 3.06s CPU 3.03s WALL ( 390 calls) addusdens : 1.59s CPU 1.59s WALL ( 13 calls) Called by *egterg: h_psi : 23.66s CPU 24.40s WALL ( 1654 calls) s_psi : 3.56s CPU 3.48s WALL ( 1654 calls) g_psi : 0.05s CPU 0.05s WALL ( 1234 calls) cdiaghg : 13.52s CPU 13.78s WALL ( 1594 calls) cegterg:over : 1.68s CPU 1.73s WALL ( 1234 calls) cegterg:upda : 1.28s CPU 1.20s WALL ( 1234 calls) cegterg:last : 0.53s CPU 0.55s WALL ( 424 calls) cdiaghg:chol : 0.75s CPU 0.82s WALL ( 1594 calls) cdiaghg:inve : 0.51s CPU 0.53s WALL ( 1594 calls) cdiaghg:para : 1.00s CPU 0.95s WALL ( 3188 calls) Called by h_psi: h_psi:vloc : 16.50s CPU 17.09s WALL ( 1654 calls) h_psi:vnl : 7.08s CPU 7.24s WALL ( 1654 calls) add_vuspsi : 4.03s CPU 4.12s WALL ( 1654 calls) General routines calbec : 4.01s CPU 4.15s WALL ( 2044 calls) fft : 0.19s CPU 0.18s WALL ( 397 calls) ffts : 0.02s CPU 0.02s WALL ( 104 calls) fftw : 17.74s CPU 18.21s WALL ( 371956 calls) interpolate : 0.06s CPU 0.06s WALL ( 104 calls) Parallel routines fft_scatter : 9.26s CPU 9.51s WALL ( 372457 calls) PWSCF : 1m 3.76s CPU 1m 6.43s WALL This run was terminated on: 19:40:50 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=