Program PWSCF v.5.1.1 starts on 16Jul2015 at 16: 8: 3 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 22 6 2523 590 96 Max 58 23 7 2532 617 103 Sum 1849 717 217 80905 19217 3195 bravais-lattice index = 14 lattice parameter (alat) = 5.8763 a.u. unit-cell volume = 504.7918 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 448.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.876292 celldm(2)= 1.508811 celldm(3)= 1.648797 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 1.508811 0.000000 ) a(3) = ( 0.000000 0.000000 1.648797 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.662773 -0.000000 ) b(3) = ( 0.000000 0.000000 0.606503 ) PseudoPot. # 1 for B read from file: /home/autes/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. # 2 for Pd read from file: /home/autes/Pseudo/Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: c739162b63f03a64c3c1b37175d261f3 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 1235 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 B 3.00 10.81100 B( 1.00) Pd 10.00 106.42000 Pd( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7544057 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8243986 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7544057 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8243986 ) 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 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7544057 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8243986 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7544057 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8243986 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1213005), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2426011), wk = 0.0100000 k( 4) = ( 0.0000000 0.1325547 -0.0000000), wk = 0.0100000 k( 5) = ( 0.0000000 0.1325547 0.1213005), wk = 0.0200000 k( 6) = ( 0.0000000 0.1325547 0.2426011), wk = 0.0200000 k( 7) = ( 0.0000000 0.2651093 -0.0000000), wk = 0.0100000 k( 8) = ( 0.0000000 0.2651093 0.1213005), wk = 0.0200000 k( 9) = ( 0.0000000 0.2651093 0.2426011), wk = 0.0200000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0100000 k( 11) = ( 0.1250000 -0.0000000 0.1213005), wk = 0.0200000 k( 12) = ( 0.1250000 -0.0000000 0.2426011), wk = 0.0200000 k( 13) = ( 0.1250000 0.1325547 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1250000 0.1325547 0.1213005), wk = 0.0400000 k( 15) = ( 0.1250000 0.1325547 0.2426011), wk = 0.0400000 k( 16) = ( 0.1250000 0.2651093 -0.0000000), wk = 0.0200000 k( 17) = ( 0.1250000 0.2651093 0.1213005), wk = 0.0400000 k( 18) = ( 0.1250000 0.2651093 0.2426011), wk = 0.0400000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0100000 k( 20) = ( 0.2500000 -0.0000000 0.1213005), wk = 0.0200000 k( 21) = ( 0.2500000 -0.0000000 0.2426011), wk = 0.0200000 k( 22) = ( 0.2500000 0.1325547 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2500000 0.1325547 0.1213005), wk = 0.0400000 k( 24) = ( 0.2500000 0.1325547 0.2426011), wk = 0.0400000 k( 25) = ( 0.2500000 0.2651093 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2500000 0.2651093 0.1213005), wk = 0.0400000 k( 27) = ( 0.2500000 0.2651093 0.2426011), wk = 0.0400000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0100000 k( 29) = ( 0.3750000 -0.0000000 0.1213005), wk = 0.0200000 k( 30) = ( 0.3750000 -0.0000000 0.2426011), wk = 0.0200000 k( 31) = ( 0.3750000 0.1325547 -0.0000000), wk = 0.0200000 k( 32) = ( 0.3750000 0.1325547 0.1213005), wk = 0.0400000 k( 33) = ( 0.3750000 0.1325547 0.2426011), wk = 0.0400000 k( 34) = ( 0.3750000 0.2651093 -0.0000000), wk = 0.0200000 k( 35) = ( 0.3750000 0.2651093 0.1213005), wk = 0.0400000 k( 36) = ( 0.3750000 0.2651093 0.2426011), wk = 0.0400000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0050000 k( 38) = ( -0.5000000 0.0000000 0.1213005), wk = 0.0100000 k( 39) = ( -0.5000000 0.0000000 0.2426011), wk = 0.0100000 k( 40) = ( -0.5000000 0.1325547 0.0000000), wk = 0.0100000 k( 41) = ( -0.5000000 0.1325547 0.1213005), wk = 0.0200000 k( 42) = ( -0.5000000 0.1325547 0.2426011), wk = 0.0200000 k( 43) = ( -0.5000000 0.2651093 0.0000000), wk = 0.0100000 k( 44) = ( -0.5000000 0.2651093 0.1213005), wk = 0.0200000 k( 45) = ( -0.5000000 0.2651093 0.2426011), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0100000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0100000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0200000 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0100000 k( 11) = ( 0.1250000 0.0000000 0.2000000), wk = 0.0200000 k( 12) = ( 0.1250000 0.0000000 0.4000000), wk = 0.0200000 k( 13) = ( 0.1250000 0.2000000 0.0000000), wk = 0.0200000 k( 14) = ( 0.1250000 0.2000000 0.2000000), wk = 0.0400000 k( 15) = ( 0.1250000 0.2000000 0.4000000), wk = 0.0400000 k( 16) = ( 0.1250000 0.4000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.1250000 0.4000000 0.2000000), wk = 0.0400000 k( 18) = ( 0.1250000 0.4000000 0.4000000), wk = 0.0400000 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0100000 k( 20) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0200000 k( 21) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0200000 k( 22) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0200000 k( 23) = ( 0.2500000 0.2000000 0.2000000), wk = 0.0400000 k( 24) = ( 0.2500000 0.2000000 0.4000000), wk = 0.0400000 k( 25) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0200000 k( 26) = ( 0.2500000 0.4000000 0.2000000), wk = 0.0400000 k( 27) = ( 0.2500000 0.4000000 0.4000000), wk = 0.0400000 k( 28) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0100000 k( 29) = ( 0.3750000 0.0000000 0.2000000), wk = 0.0200000 k( 30) = ( 0.3750000 0.0000000 0.4000000), wk = 0.0200000 k( 31) = ( 0.3750000 0.2000000 0.0000000), wk = 0.0200000 k( 32) = ( 0.3750000 0.2000000 0.2000000), wk = 0.0400000 k( 33) = ( 0.3750000 0.2000000 0.4000000), wk = 0.0400000 k( 34) = ( 0.3750000 0.4000000 0.0000000), wk = 0.0200000 k( 35) = ( 0.3750000 0.4000000 0.2000000), wk = 0.0400000 k( 36) = ( 0.3750000 0.4000000 0.4000000), wk = 0.0400000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0050000 k( 38) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0100000 k( 39) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0100000 k( 40) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0100000 k( 41) = ( -0.5000000 0.2000000 0.2000000), wk = 0.0200000 k( 42) = ( -0.5000000 0.2000000 0.4000000), wk = 0.0200000 k( 43) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0100000 k( 44) = ( -0.5000000 0.4000000 0.2000000), wk = 0.0200000 k( 45) = ( -0.5000000 0.4000000 0.4000000), wk = 0.0200000 Dense grid: 80905 G-vectors FFT dimensions: ( 40, 60, 72) Smooth grid: 19217 G-vectors FFT dimensions: ( 25, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 168, 56) NL pseudopotentials 0.21 Mb ( 84, 164) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2525) G-vector shells 0.01 Mb ( 1291) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.57 Mb ( 168, 224) Each subspace H/S matrix 0.77 Mb ( 224, 224) Each matrix 0.28 Mb ( 164, 2, 56) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 45.99715, renormalised to 46.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 44.0 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 11.6 secs total energy = -283.52520335 Ry Harris-Foulkes estimate = -283.98101106 Ry estimated scf accuracy < 1.06313306 Ry iteration # 2 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-03, avg # of iterations = 2.0 total cpu time spent up to now is 16.8 secs total energy = -283.72659066 Ry Harris-Foulkes estimate = -283.72840097 Ry estimated scf accuracy < 0.01322265 Ry iteration # 3 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.87E-05, avg # of iterations = 3.3 total cpu time spent up to now is 24.2 secs total energy = -283.72926550 Ry Harris-Foulkes estimate = -283.73062212 Ry estimated scf accuracy < 0.00597263 Ry iteration # 4 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-05, avg # of iterations = 1.8 total cpu time spent up to now is 29.1 secs total energy = -283.72960917 Ry Harris-Foulkes estimate = -283.73010247 Ry estimated scf accuracy < 0.00151873 Ry iteration # 5 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.30E-06, avg # of iterations = 1.6 total cpu time spent up to now is 33.8 secs total energy = -283.72970898 Ry Harris-Foulkes estimate = -283.72976615 Ry estimated scf accuracy < 0.00013048 Ry iteration # 6 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.84E-07, avg # of iterations = 2.4 total cpu time spent up to now is 40.2 secs total energy = -283.72974567 Ry Harris-Foulkes estimate = -283.72976306 Ry estimated scf accuracy < 0.00004222 Ry iteration # 7 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.18E-08, avg # of iterations = 2.0 total cpu time spent up to now is 45.6 secs total energy = -283.72975529 Ry Harris-Foulkes estimate = -283.72975486 Ry estimated scf accuracy < 0.00000082 Ry iteration # 8 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-09, avg # of iterations = 2.3 total cpu time spent up to now is 52.0 secs total energy = -283.72975601 Ry Harris-Foulkes estimate = -283.72975584 Ry estimated scf accuracy < 0.00000066 Ry iteration # 9 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 2.1 total cpu time spent up to now is 57.6 secs total energy = -283.72975639 Ry Harris-Foulkes estimate = -283.72975618 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.08E-11, avg # of iterations = 2.0 total cpu time spent up to now is 63.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2359 PWs) bands (ev): 3.0059 3.0059 5.7311 5.7311 6.9478 6.9478 7.4148 7.4148 7.6875 7.6875 8.3886 8.3886 8.5694 8.5694 8.9350 8.9350 9.4956 9.4956 9.9179 9.9179 10.0423 10.0423 10.0491 10.0491 10.2357 10.2357 10.4298 10.4298 10.4584 10.4584 10.5284 10.5284 10.6897 10.6897 11.6323 11.6323 11.9634 11.9634 11.9947 11.9947 12.0372 12.0372 12.2958 12.2958 13.6199 13.6199 14.5264 14.5264 15.3785 15.3785 16.5171 16.5171 16.6365 16.6365 17.7667 17.7667 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 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 0.1213 ( 2398 PWs) bands (ev): 3.2185 3.2185 5.4265 5.4265 7.1691 7.1691 7.4562 7.4562 7.8273 7.8273 8.2887 8.2887 8.7127 8.7127 8.8627 8.8627 9.3133 9.3133 9.5809 9.5809 10.0338 10.0338 10.1076 10.1076 10.2108 10.2108 10.3825 10.3825 10.4561 10.4561 10.7504 10.7504 10.8974 10.8974 11.2416 11.2416 11.8277 11.8277 11.9033 11.9033 12.0219 12.0219 12.4008 12.4008 12.6352 12.6352 15.4061 15.4061 15.8749 15.8749 16.8400 16.8400 17.0011 17.0011 17.1250 17.1250 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 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 0.2426 ( 2406 PWs) bands (ev): 3.8158 3.8158 4.6543 4.6543 7.6493 7.6493 7.7536 7.7536 8.0078 8.0078 8.2717 8.2717 8.6201 8.6201 8.8797 8.8797 9.0078 9.0078 9.0345 9.0345 9.9553 9.9553 10.1683 10.1683 10.2447 10.2447 10.5466 10.5466 10.6087 10.6087 10.6730 10.6730 10.9044 10.9044 11.0730 11.0730 11.2502 11.2502 11.5033 11.5033 11.7738 11.7738 11.8923 11.8923 13.8585 13.8585 15.1533 15.1533 15.9397 15.9397 16.0341 16.0341 18.1580 18.1580 19.0065 19.0065 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 0.0586 0.0586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1326-0.0000 ( 2393 PWs) bands (ev): 3.2289 3.2289 5.3774 5.3774 7.1285 7.1285 7.2666 7.2666 7.8050 7.8050 8.2557 8.2557 8.8664 8.8664 9.1198 9.1198 9.3417 9.3417 9.4544 9.4544 9.9310 9.9310 10.0622 10.0622 10.3153 10.3153 10.5013 10.5013 10.8005 10.8005 10.8354 10.8354 10.8459 10.8459 11.5591 11.5591 11.5793 11.5793 11.7591 11.7591 12.0704 12.0704 12.1925 12.1925 13.3756 13.3756 13.7043 13.7043 16.3021 16.3021 16.4234 16.4234 17.0789 17.0789 17.9454 17.9454 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1326 0.1213 ( 2387 PWs) bands (ev): 3.4254 3.4254 5.2092 5.2092 7.2276 7.2276 7.4255 7.4255 7.9295 7.9295 8.2214 8.2214 8.8629 8.8629 8.9341 8.9341 9.2394 9.2394 9.4000 9.4000 9.8956 9.8956 10.1014 10.1014 10.2626 10.2626 10.3875 10.3875 10.6247 10.6247 10.9202 10.9202 11.1042 11.1042 11.2658 11.2658 11.4614 11.4614 11.9133 11.9133 12.0183 12.0183 12.1595 12.1595 12.2673 12.2673 14.5556 14.5556 15.9414 15.9414 17.1515 17.1515 17.4818 17.4818 18.2626 18.2626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1326 0.2426 ( 2407 PWs) bands (ev): 3.9633 3.9633 4.6652 4.6652 7.5661 7.5661 7.7743 7.7743 8.0699 8.0699 8.3246 8.3246 8.6066 8.6066 8.8333 8.8333 8.9304 8.9304 9.1722 9.1722 9.8459 9.8459 10.0025 10.0025 10.2647 10.2647 10.4662 10.4662 10.6485 10.6485 10.7485 10.7485 10.9925 10.9925 11.0758 11.0758 11.2228 11.2228 11.5248 11.5248 11.7855 11.7855 11.9070 11.9070 13.0475 13.0475 13.9784 13.9784 16.6261 16.6261 17.1775 17.1775 18.4258 18.4258 19.5037 19.5038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2651-0.0000 ( 2394 PWs) bands (ev): 3.8326 3.8326 4.6324 4.6324 7.2283 7.2283 7.3209 7.3209 8.1226 8.1226 8.2555 8.2555 8.5996 8.5996 8.6997 8.6997 9.3605 9.3605 9.5767 9.5767 9.8809 9.8809 10.0195 10.0195 10.2604 10.2604 10.7718 10.7718 11.0303 11.0303 11.1645 11.1645 11.2224 11.2224 11.2855 11.2855 11.6771 11.6771 11.9135 11.9135 12.0919 12.0919 12.1158 12.1158 12.4806 12.4806 12.7176 12.7176 16.1219 16.1219 16.1598 16.1598 18.2489 18.2489 19.5555 19.5555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2651 0.1213 ( 2400 PWs) bands (ev): 3.9738 3.9738 4.6566 4.6566 7.2803 7.2803 7.4440 7.4440 8.1822 8.1822 8.2924 8.2924 8.5868 8.5868 8.7272 8.7272 9.2173 9.2173 9.4768 9.4768 9.8291 9.8291 10.0529 10.0529 10.2798 10.2798 10.6928 10.6928 10.7972 10.7972 11.0957 11.0957 11.2137 11.2137 11.2895 11.2895 11.3759 11.3759 11.7520 11.7520 11.9359 11.9359 11.9920 11.9920 12.1071 12.1071 12.8959 12.8959 16.5305 16.5305 17.0917 17.0917 18.4863 18.4863 19.5558 19.5558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2651 0.2426 ( 2403 PWs) bands (ev): 4.3098 4.3098 4.5965 4.5965 7.4608 7.4608 7.5948 7.5948 8.2771 8.2771 8.4183 8.4183 8.5814 8.5814 8.7121 8.7121 9.0970 9.0970 9.2501 9.2501 9.7855 9.7855 9.9407 9.9407 10.2286 10.2286 10.3299 10.3299 10.4781 10.4781 10.6051 10.6051 11.1409 11.1409 11.2934 11.2934 11.4929 11.4929 11.6030 11.6030 11.7243 11.7243 11.8025 11.8025 12.2929 12.2929 12.6401 12.6401 17.5945 17.5945 17.8898 17.8898 18.9974 18.9974 19.4136 19.4136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 2395 PWs) bands (ev): 3.2112 3.2112 5.7339 5.7339 7.1621 7.1621 7.5579 7.5579 7.6338 7.6338 8.4475 8.4475 8.6791 8.6791 8.8814 8.8814 9.4403 9.4403 9.6887 9.6887 9.7988 9.7988 9.9200 9.9200 10.1102 10.1102 10.4643 10.4643 10.5446 10.5446 10.6864 10.6864 10.8814 10.8814 11.5516 11.5516 11.7266 11.7266 11.8945 11.8945 12.0497 12.0497 12.5295 12.5295 13.8253 13.8253 15.0436 15.0436 15.5349 15.5349 16.0199 16.0199 16.8210 16.8210 17.9219 17.9219 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 0.4170 0.4170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1213 ( 2388 PWs) bands (ev): 3.4142 3.4142 5.4736 5.4736 7.2956 7.2956 7.5931 7.5931 7.6958 7.6958 8.4554 8.4554 8.7895 8.7895 8.8336 8.8336 9.1279 9.1279 9.6046 9.6046 9.7624 9.7624 9.9498 9.9498 10.1647 10.1647 10.5031 10.5031 10.6064 10.6064 10.8030 10.8030 10.9487 10.9487 11.1597 11.1597 11.6581 11.6581 11.8111 11.8111 11.9394 11.9394 12.7172 12.7172 13.0927 13.0927 15.5667 15.5667 16.1734 16.1734 16.4747 16.4747 16.9527 16.9527 17.2224 17.2224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.2426 ( 2414 PWs) bands (ev): 3.9827 3.9827 4.7726 4.7726 7.5675 7.5675 7.6125 7.6125 7.9944 7.9944 8.4509 8.4509 8.6337 8.6337 9.0231 9.0231 9.1016 9.1016 9.1740 9.1740 9.6866 9.6866 9.9984 9.9984 10.0611 10.0611 10.3508 10.3508 10.6826 10.6826 10.8244 10.8244 11.0071 11.0071 11.2043 11.2043 11.2629 11.2629 11.6697 11.6697 11.8553 11.8553 11.9909 11.9909 14.1357 14.1357 15.4343 15.4343 16.0082 16.0082 16.0391 16.0391 17.5099 17.5099 18.7391 18.7391 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 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 = 0.1250 0.1326-0.0000 ( 2389 PWs) bands (ev): 3.4228 3.4228 5.4302 5.4302 7.3190 7.3190 7.4850 7.4850 7.6793 7.6793 8.2075 8.2075 8.9744 8.9744 9.0963 9.0963 9.2716 9.2716 9.3447 9.3447 9.8704 9.8704 10.0750 10.0750 10.2463 10.2463 10.4177 10.4177 10.6657 10.6657 10.8077 10.8077 11.0810 11.0810 11.4478 11.4478 11.5033 11.5033 11.7642 11.7642 11.9941 11.9941 12.2567 12.2567 13.6659 13.6659 14.1156 14.1156 16.4914 16.4914 16.5886 16.5886 16.7445 16.7445 17.9989 17.9989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1326 0.1213 ( 2396 PWs) bands (ev): 3.6077 3.6077 5.2674 5.2674 7.4254 7.4254 7.5592 7.5592 7.7688 7.7688 8.2914 8.2914 8.8056 8.8056 8.9899 8.9899 9.1599 9.1599 9.4048 9.4048 9.8776 9.8776 9.9617 9.9617 10.2720 10.2720 10.3313 10.3313 10.7532 10.7532 10.8272 10.8272 10.9192 10.9192 11.3029 11.3029 11.4311 11.4311 11.7939 11.7939 11.9588 11.9588 12.4336 12.4336 12.7491 12.7491 14.8398 14.8398 16.0572 16.0572 16.8980 16.8980 17.3927 17.3927 18.3250 18.3250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1326 0.2426 ( 2397 PWs) bands (ev): 4.1120 4.1120 4.7640 4.7640 7.6393 7.6393 7.7049 7.7049 8.0006 8.0006 8.4138 8.4138 8.6098 8.6098 8.9495 8.9495 8.9813 8.9813 9.3247 9.3247 9.8038 9.8038 9.8499 9.8499 10.0784 10.0784 10.2537 10.2537 10.4794 10.4794 10.8429 10.8429 11.0602 11.0602 11.2423 11.2423 11.3768 11.3768 11.6366 11.6366 11.8494 11.8494 12.0483 12.0483 13.2539 13.2539 14.1938 14.1938 16.6700 16.6700 17.2510 17.2510 17.7933 17.7933 18.7787 18.7787 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2651-0.0000 ( 2393 PWs) bands (ev): 3.9943 3.9943 4.7465 4.7465 7.4449 7.4449 7.5527 7.5527 7.9134 7.9134 7.9950 7.9950 8.7583 8.7583 8.8992 8.8992 9.4043 9.4043 9.5943 9.5943 9.7221 9.7221 9.9987 9.9987 10.2348 10.2348 10.5948 10.5948 10.9136 10.9136 11.0079 11.0079 11.1528 11.1528 11.2398 11.2398 11.5791 11.5791 11.6407 11.6407 11.9724 11.9724 12.1684 12.1684 13.3028 13.3028 13.3402 13.3402 16.2576 16.2576 16.3271 16.3271 17.6423 17.6423 18.8864 18.8864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2651 0.1213 ( 2404 PWs) bands (ev): 4.1185 4.1185 4.7515 4.7515 7.5149 7.5149 7.6763 7.6763 7.9130 7.9130 8.1395 8.1395 8.6840 8.6840 8.8929 8.8929 9.2579 9.2579 9.5207 9.5207 9.7853 9.7853 9.8683 9.8683 10.2500 10.2500 10.4655 10.4655 10.7655 10.7655 10.8310 10.8310 11.1364 11.1364 11.2223 11.2223 11.5151 11.5151 11.7599 11.7599 11.9507 11.9507 12.1762 12.1762 12.6055 12.6055 13.2540 13.2540 16.6422 16.6422 17.2785 17.2785 17.8748 17.8748 18.9075 18.9075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2651 0.2426 ( 2401 PWs) bands (ev): 4.4131 4.4131 4.6719 4.6719 7.7042 7.7042 7.8118 7.8118 8.1024 8.1024 8.3725 8.3725 8.4967 8.4967 8.7498 8.7498 9.1594 9.1594 9.4305 9.4305 9.6242 9.6242 9.7596 9.7596 10.0900 10.0900 10.2236 10.2236 10.4555 10.4555 10.6272 10.6272 11.2584 11.2584 11.4014 11.4014 11.5712 11.5712 11.7226 11.7226 11.8950 11.8950 12.0077 12.0077 12.3052 12.3052 12.7551 12.7551 17.6802 17.6802 17.9936 17.9936 18.3810 18.3810 18.7963 18.7963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 2404 PWs) bands (ev): 3.7684 3.7684 5.6701 5.6701 7.3218 7.3218 7.7242 7.7242 8.1300 8.1300 8.5408 8.5408 8.6147 8.6147 8.9184 8.9184 9.2723 9.2723 9.4483 9.4483 9.4780 9.4780 9.7304 9.7304 9.7972 9.7972 10.5613 10.5613 10.7460 10.7460 10.8801 10.8801 11.0282 11.0282 11.6039 11.6039 11.7870 11.7870 11.8821 11.8821 11.9514 11.9514 12.8907 12.8907 14.0984 14.0984 14.8561 14.8561 15.7975 15.7975 16.4332 16.4332 17.2502 17.2502 18.0341 18.0341 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 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 = 0.2500-0.0000 0.1213 ( 2409 PWs) bands (ev): 3.9372 3.9372 5.5096 5.5096 7.1669 7.1669 7.7515 7.7515 8.0557 8.0557 8.6014 8.6014 8.6936 8.6936 9.0326 9.0326 9.1651 9.1651 9.4085 9.4085 9.4762 9.4762 9.7494 9.7494 9.8548 9.8548 10.4963 10.4963 10.8281 10.8281 10.9395 10.9395 11.1195 11.1195 11.3900 11.3900 11.7051 11.7051 11.8395 11.8395 11.9804 11.9804 13.1047 13.1047 13.5859 13.5859 15.3417 15.3417 15.8117 15.8117 16.8157 16.8157 17.3863 17.3863 17.4686 17.4686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2426 ( 2405 PWs) bands (ev): 4.4043 4.4043 5.0230 5.0230 7.1171 7.1171 7.3029 7.3029 8.4800 8.4800 8.7115 8.7115 8.8558 8.8558 8.9681 8.9681 9.2892 9.2892 9.3058 9.3058 9.4902 9.4902 9.7348 9.7348 9.8180 9.8180 10.1425 10.1425 10.9715 10.9715 11.0610 11.0610 11.1770 11.1770 11.3866 11.3866 11.5411 11.5411 11.8792 11.8792 11.9856 11.9856 12.4398 12.4398 14.5071 14.5071 15.8616 15.8616 15.9733 15.9733 16.0663 16.0663 16.3661 16.3661 17.2121 17.2121 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 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 = 0.2500 0.1326-0.0000 ( 2401 PWs) bands (ev): 3.9421 3.9421 5.4867 5.4867 7.3696 7.3696 7.7289 7.7289 8.0973 8.0973 8.1337 8.1337 9.0277 9.0277 9.1280 9.1280 9.1521 9.1521 9.2017 9.2017 9.7209 9.7209 9.9245 9.9245 10.0456 10.0456 10.3938 10.3938 10.6886 10.6886 10.8481 10.8481 11.0338 11.0338 11.4205 11.4205 11.7665 11.7665 11.8783 11.8783 11.9382 11.9382 12.5153 12.5153 14.1078 14.1078 14.8567 14.8567 15.3114 15.3114 17.0034 17.0034 17.5356 17.5356 18.2362 18.2362 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 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 = 0.2500 0.1326 0.1213 ( 2409 PWs) bands (ev): 4.0855 4.0855 5.3449 5.3449 7.2614 7.2614 7.8951 7.8951 8.0848 8.0848 8.3169 8.3169 8.7261 8.7261 9.0446 9.0446 9.2049 9.2049 9.3841 9.3841 9.7023 9.7023 9.8196 9.8196 9.9534 9.9534 10.4440 10.4440 10.6497 10.6497 10.9799 10.9799 11.0445 11.0445 11.3233 11.3233 11.6674 11.6674 11.8058 11.8058 12.0698 12.0698 12.7838 12.7838 13.3265 13.3265 15.1671 15.1671 15.8638 15.8638 16.3762 16.3762 17.6183 17.6183 18.0890 18.0890 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1326 0.2426 ( 2405 PWs) bands (ev): 4.4719 4.4719 4.9598 4.9598 7.2853 7.2853 7.5254 7.5254 8.4682 8.4682 8.6600 8.6600 8.7983 8.7983 8.9960 8.9960 9.0674 9.0674 9.4039 9.4039 9.5366 9.5366 9.7929 9.7929 9.8924 9.8924 10.0818 10.0818 10.6766 10.6766 10.9023 10.9023 11.3078 11.3078 11.4988 11.4988 11.6146 11.6146 11.8111 11.8111 12.0041 12.0041 12.4364 12.4364 13.5857 13.5857 14.5364 14.5364 16.4406 16.4406 16.7628 16.7628 17.1313 17.1313 17.4509 17.4509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2651-0.0000 ( 2414 PWs) bands (ev): 4.4057 4.4057 4.9976 4.9976 7.4251 7.4251 7.5852 7.5852 8.1285 8.1285 8.2381 8.2381 8.8675 8.8675 9.0648 9.0648 9.3447 9.3447 9.4954 9.4954 9.7983 9.7983 9.9735 9.9735 10.2733 10.2733 10.3149 10.3149 10.6185 10.6185 10.7496 10.7496 10.9642 10.9642 11.3182 11.3182 11.5865 11.5865 11.8756 11.8756 11.9515 11.9515 12.0539 12.0539 14.2843 14.2843 14.5299 14.5299 16.1520 16.1520 16.5363 16.5363 16.8552 16.8552 17.5223 17.5223 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 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 = 0.2500 0.2651 0.1213 ( 2408 PWs) bands (ev): 4.4718 4.4718 4.9471 4.9471 7.4893 7.4893 7.8232 7.8232 8.1608 8.1608 8.3065 8.3065 8.6826 8.6826 9.0370 9.0370 9.2786 9.2786 9.4224 9.4224 9.7931 9.7931 9.8975 9.8975 10.1468 10.1468 10.3437 10.3437 10.5216 10.5216 10.6911 10.6911 11.1682 11.1682 11.3468 11.3468 11.6209 11.6209 11.8609 11.8609 11.9919 11.9919 12.2091 12.2091 13.4008 13.4008 14.0483 14.0483 16.5691 16.5691 16.8999 16.8999 17.3562 17.3562 17.7771 17.7771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2651 0.2426 ( 2402 PWs) bands (ev): 4.6348 4.6348 4.8146 4.8146 7.7234 7.7234 8.0456 8.0456 8.3540 8.3540 8.4463 8.4463 8.5224 8.5224 8.8681 8.8681 9.1946 9.1946 9.2433 9.2433 9.5628 9.5628 9.6678 9.6678 10.1043 10.1043 10.3180 10.3180 10.4840 10.4840 10.6751 10.6751 11.5044 11.5044 11.6080 11.6080 11.7301 11.7301 11.8319 11.8319 12.1198 12.1198 12.3489 12.3489 12.4659 12.4659 13.0738 13.0738 17.0828 17.0828 17.4562 17.4562 17.6701 17.6701 17.9257 17.9257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 2430 PWs) bands (ev): 4.4911 4.4911 5.4680 5.4680 7.2349 7.2349 8.0271 8.0271 8.3691 8.3691 8.5229 8.5229 8.6260 8.6260 9.0107 9.0107 9.1202 9.1202 9.1446 9.1446 9.4995 9.4995 9.5525 9.5525 9.8277 9.8277 10.1757 10.1757 11.1506 11.1506 11.4178 11.4178 11.5488 11.5488 11.6221 11.6221 11.8507 11.8507 11.9216 11.9216 12.0990 12.0990 12.9915 12.9915 14.3239 14.3239 14.4782 14.4782 16.0351 16.0351 16.7907 16.7907 17.1134 17.1134 17.2649 17.2649 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 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 = 0.3750-0.0000 0.1213 ( 2414 PWs) bands (ev): 4.5925 4.5925 5.4003 5.4003 7.0296 7.0296 7.5263 7.5263 8.5853 8.5853 8.6276 8.6276 8.7467 8.7467 8.9714 8.9714 9.0536 9.0536 9.4415 9.4415 9.5613 9.5613 9.7158 9.7158 9.8267 9.8267 10.1217 10.1217 11.2486 11.2486 11.4369 11.4369 11.5364 11.5364 11.5858 11.5858 11.8850 11.8850 11.9692 11.9692 12.1322 12.1322 13.2298 13.2298 13.6360 13.6360 14.9799 14.9799 15.8638 15.8638 16.4023 16.4023 16.8469 16.8469 16.9745 16.9745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.2426 ( 2405 PWs) bands (ev): 4.8637 4.8637 5.1851 5.1851 6.8453 6.8453 6.9990 6.9990 8.6484 8.6484 8.6712 8.6712 8.7856 8.7856 8.9045 8.9045 9.4326 9.4326 9.5886 9.5886 9.7370 9.7370 9.8081 9.8081 9.9089 9.9089 10.0235 10.0235 11.3498 11.3498 11.4932 11.4932 11.5403 11.5403 11.6655 11.6655 11.8404 11.8404 12.1066 12.1066 12.2621 12.2621 12.8379 12.8379 13.9940 13.9940 15.0530 15.0530 15.5156 15.5156 16.1539 16.1539 16.2068 16.2068 16.3810 16.3810 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 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 = 0.3750 0.1326-0.0000 ( 2419 PWs) bands (ev): 4.5951 4.5951 5.3986 5.3986 7.2114 7.2114 7.6430 7.6430 8.4764 8.4764 8.6610 8.6610 8.8846 8.8846 8.9775 8.9775 9.1037 9.1037 9.1826 9.1826 9.7143 9.7143 9.7398 9.7398 9.9537 9.9537 10.1463 10.1463 11.0532 11.0532 11.2367 11.2367 11.4332 11.4332 11.5148 11.5148 11.8141 11.8141 11.9075 11.9075 11.9667 11.9667 12.8702 12.8702 14.3672 14.3672 14.5547 14.5547 15.6035 15.6035 16.6312 16.6312 17.1687 17.1687 17.3400 17.3400 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 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 = 0.3750 0.1326 0.1213 ( 2408 PWs) bands (ev): 4.6544 4.6544 5.3040 5.3040 7.0378 7.0378 7.7386 7.7386 8.4189 8.4189 8.6845 8.6845 8.7603 8.7603 8.9044 8.9044 9.1544 9.1544 9.4403 9.4403 9.5320 9.5320 9.8842 9.8842 10.0092 10.0092 10.3408 10.3408 11.1214 11.1214 11.2131 11.2131 11.4136 11.4136 11.5956 11.5956 11.7501 11.7501 11.9556 11.9556 12.1013 12.1013 12.9844 12.9844 13.6669 13.6669 14.6468 14.6468 15.9303 15.9303 16.4808 16.4808 16.7034 16.7034 17.0137 17.0137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1326 0.2426 ( 2411 PWs) bands (ev): 4.8254 4.8254 5.0721 5.0721 7.0443 7.0443 7.3380 7.3380 8.6477 8.6477 8.7117 8.7117 8.8154 8.8154 8.8907 8.8907 9.2002 9.2002 9.3241 9.3241 9.5983 9.5983 9.9075 9.9075 10.2699 10.2699 10.4069 10.4069 11.1976 11.1976 11.2695 11.2695 11.5285 11.5285 11.7271 11.7271 11.8191 11.8191 12.0324 12.0324 12.1432 12.1432 12.7494 12.7494 13.5383 13.5383 14.3740 14.3740 15.7359 15.7359 16.0407 16.0407 16.5621 16.5621 16.7081 16.7081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2651-0.0000 ( 2402 PWs) bands (ev): 4.8652 4.8652 5.1808 5.1808 7.1722 7.1722 7.2996 7.2996 8.5363 8.5363 8.6902 8.6902 9.0684 9.0684 9.1261 9.1261 9.2805 9.2805 9.5834 9.5834 9.8745 9.8745 9.9456 9.9456 10.0699 10.0699 10.1825 10.1825 10.7798 10.7798 10.8886 10.8886 11.3097 11.3097 11.3889 11.3889 11.7632 11.7632 11.8368 11.8368 11.8640 11.8640 12.2291 12.2291 14.4751 14.4751 14.7474 14.7474 15.9686 15.9686 16.2668 16.2668 17.0425 17.0425 17.1662 17.1662 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 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 = 0.3750 0.2651 0.1213 ( 2400 PWs) bands (ev): 4.8281 4.8281 5.0731 5.0731 7.2634 7.2634 7.6924 7.6924 8.2749 8.2749 8.4960 8.4960 9.0269 9.0269 9.1057 9.1057 9.2767 9.2767 9.4564 9.4564 9.8157 9.8157 10.1647 10.1647 10.3095 10.3095 10.4153 10.4153 10.6857 10.6857 10.7694 10.7694 11.4439 11.4439 11.5109 11.5109 11.7548 11.7548 11.8100 11.8100 12.0254 12.0254 12.2609 12.2609 13.9050 13.9050 14.2550 14.2550 15.9794 15.9794 16.1558 16.1558 17.0613 17.0613 17.2409 17.2409 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 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2651 0.2426 ( 2413 PWs) bands (ev): 4.8051 4.8051 4.8935 4.8935 7.5878 7.5878 7.8990 7.8990 8.3716 8.3716 8.4756 8.4756 8.7681 8.7681 8.9086 8.9086 9.2781 9.2781 9.3466 9.3466 9.6432 9.6432 9.8315 9.8315 10.6279 10.6279 10.7285 10.7285 10.9002 10.9002 11.0097 11.0097 11.6318 11.6318 11.7090 11.7090 11.8282 11.8282 11.9212 11.9212 12.1333 12.1333 12.5371 12.5371 12.7631 12.7631 13.3895 13.3895 15.9796 15.9796 16.2690 16.2690 16.7649 16.7649 16.9582 16.9582 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 2452 PWs) bands (ev): 5.0990 5.0990 5.0990 5.0990 7.4895 7.4895 7.4895 7.4895 8.5543 8.5543 8.5543 8.5543 8.9084 8.9084 8.9084 8.9084 9.1453 9.1453 9.1453 9.1453 9.3655 9.3655 9.3655 9.3655 9.9984 9.9984 9.9984 9.9984 11.4536 11.4536 11.4536 11.4536 11.8411 11.8411 11.8411 11.8411 12.0605 12.0605 12.0605 12.0605 12.3131 12.3131 12.3131 12.3131 15.2415 15.2415 15.2415 15.2415 15.4824 15.4824 15.4824 15.4824 16.6080 16.6080 16.6080 16.6080 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 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 =-0.5000 0.0000 0.1213 ( 2410 PWs) bands (ev): 5.1114 5.1114 5.1147 5.1147 7.1582 7.1582 7.1954 7.1954 8.6215 8.6215 8.6286 8.6286 8.8334 8.8334 8.8610 8.8610 9.3086 9.3086 9.3243 9.3243 9.5975 9.5975 9.6757 9.6757 9.9465 9.9465 10.0139 10.0139 11.5145 11.5145 11.5206 11.5206 11.7959 11.7959 11.8542 11.8542 12.0675 12.0675 12.1661 12.1661 12.3943 12.3943 12.4180 12.4180 14.5561 14.5561 14.6160 14.6160 15.7702 15.7702 15.7709 15.7709 16.4529 16.4529 16.4707 16.4707 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 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 =-0.5000 0.0000 0.2426 ( 2402 PWs) bands (ev): 5.1381 5.1381 5.1437 5.1437 6.8043 6.8043 6.8440 6.8440 8.5849 8.5849 8.5996 8.5996 8.7377 8.7377 8.8183 8.8183 9.6274 9.6274 9.6558 9.6558 9.8803 9.8803 9.9790 9.9790 9.9834 9.9834 10.0454 10.0454 11.5945 11.5945 11.6243 11.6243 11.7524 11.7524 11.7846 11.7846 12.1587 12.1587 12.3315 12.3315 12.7789 12.7789 12.8214 12.8214 13.6746 13.6746 13.7080 13.7080 15.7790 15.7790 15.7850 15.7850 16.2282 16.2282 16.2964 16.2964 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1326 0.0000 ( 2408 PWs) bands (ev): 5.1157 5.1157 5.1192 5.1192 7.3085 7.3085 7.3695 7.3695 8.6290 8.6290 8.6909 8.6909 8.8912 8.8912 8.9758 8.9758 9.1889 9.1889 9.2156 9.2156 9.6723 9.6723 9.6784 9.6784 9.9421 9.9421 10.0539 10.0539 11.3166 11.3166 11.4183 11.4183 11.5378 11.5378 11.6227 11.6227 11.9695 11.9695 12.0006 12.0006 12.3461 12.3461 12.3584 12.3584 14.6339 14.6339 14.6588 14.6588 16.1116 16.1116 16.2049 16.2049 16.5246 16.5246 16.5271 16.5271 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 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 =-0.5000 0.1326 0.1213 ( 2414 PWs) bands (ev): 5.0074 5.0074 5.1662 5.1662 6.9945 6.9945 7.5792 7.5792 8.4839 8.4839 8.6261 8.6261 8.8098 8.8098 8.9876 8.9876 9.2133 9.2133 9.3838 9.3838 9.5270 9.5270 9.8553 9.8553 10.1990 10.1990 10.3898 10.3898 11.3060 11.3060 11.3654 11.3654 11.7062 11.7062 11.7936 11.7936 11.9165 11.9165 12.0576 12.0576 12.3029 12.3029 12.3941 12.3941 13.9209 13.9209 14.9224 14.9224 15.4714 15.4714 16.0516 16.0516 16.4087 16.4087 16.7282 16.7282 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1326 0.2426 ( 2418 PWs) bands (ev): 4.9813 4.9813 5.0732 5.0732 6.9851 6.9851 7.2574 7.2574 8.6120 8.6120 8.7031 8.7031 8.7519 8.7519 8.8118 8.8118 9.2436 9.2436 9.3466 9.3466 9.6405 9.6405 9.9465 9.9465 10.6791 10.6791 10.7897 10.7897 11.4295 11.4295 11.5121 11.5121 11.6711 11.6711 11.8222 11.8222 12.0076 12.0076 12.1315 12.1315 12.4311 12.4311 12.7361 12.7361 13.1845 13.1845 13.8869 13.8869 15.7408 15.7408 15.8581 15.8581 16.0489 16.0489 16.3631 16.3631 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 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2651 0.0000 ( 2404 PWs) bands (ev): 5.1474 5.1474 5.1528 5.1528 7.1042 7.1042 7.1727 7.1727 8.5582 8.5582 8.6588 8.6588 9.2751 9.2751 9.3653 9.3653 9.3682 9.3682 9.4158 9.4158 9.8821 9.8821 9.9766 9.9766 10.0230 10.0230 10.1217 10.1217 10.9733 10.9733 11.1305 11.1305 11.4125 11.4125 11.4914 11.4914 11.9401 11.9401 12.0084 12.0084 12.0949 12.0949 12.1172 12.1172 13.9471 13.9471 14.0069 14.0069 16.5662 16.5662 16.6280 16.6280 17.0470 17.0470 17.1356 17.1356 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2651 0.1213 ( 2400 PWs) bands (ev): 4.9911 4.9911 5.0820 5.0820 7.2028 7.2028 7.6343 7.6343 8.2249 8.2249 8.4330 8.4330 9.0908 9.0908 9.1933 9.1933 9.3791 9.3791 9.4695 9.4695 9.7712 9.7712 10.2378 10.2378 10.5563 10.5563 10.6572 10.6572 10.7988 10.7988 10.9276 10.9276 11.5710 11.5710 11.7100 11.7100 11.8573 11.8573 11.9627 11.9627 12.0248 12.0248 12.2616 12.2616 13.5290 13.5290 14.0852 14.0852 16.0873 16.0873 16.2076 16.2076 16.4350 16.4350 16.9091 16.9091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2651 0.2426 ( 2420 PWs) bands (ev): 4.8600 4.8600 4.9046 4.9046 7.5452 7.5452 7.8176 7.8176 8.3186 8.3186 8.4180 8.4180 8.8744 8.8744 8.9534 8.9534 9.2517 9.2517 9.2654 9.2654 9.7536 9.7536 10.0703 10.0703 10.8580 10.8580 10.9598 10.9598 11.3389 11.3389 11.6107 11.6107 11.7218 11.7218 11.7765 11.7765 11.8917 11.8917 11.9793 11.9793 12.0394 12.0394 12.4909 12.4909 12.7788 12.7788 13.4771 13.4771 15.6702 15.6702 15.7979 15.7979 15.9356 15.9356 16.1651 16.1651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.8208 ev ! total energy = -283.72975662 Ry Harris-Foulkes estimate = -283.72975640 Ry estimated scf accuracy < 6.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 27.44112248 Ry hartree contribution = 36.06715419 Ry xc contribution = -92.43754287 Ry ewald contribution = -254.80046904 Ry smearing contrib. (-TS) = -0.00002137 Ry convergence has been achieved in 10 iterations Writing output data file BPd2.save init_run : 3.08s CPU 3.68s WALL ( 1 calls) electrons : 56.58s CPU 57.39s WALL ( 1 calls) Called by init_run: wfcinit : 2.55s CPU 2.66s WALL ( 1 calls) potinit : 0.07s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 46.83s CPU 47.32s WALL ( 10 calls) sum_band : 7.90s CPU 8.05s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.16s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.09s CPU 0.12s WALL ( 11 calls) newd : 1.75s CPU 1.77s WALL ( 11 calls) mix_rho : 0.08s CPU 0.13s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.09s WALL ( 945 calls) cegterg : 44.93s CPU 45.36s WALL ( 450 calls) Called by sum_band: sum_band:bec : 0.82s CPU 1.00s WALL ( 450 calls) addusdens : 0.61s CPU 0.61s WALL ( 10 calls) Called by *egterg: h_psi : 31.37s CPU 32.35s WALL ( 1467 calls) s_psi : 3.63s CPU 3.63s WALL ( 1467 calls) g_psi : 0.02s CPU 0.04s WALL ( 972 calls) cdiaghg : 8.06s CPU 7.71s WALL ( 1422 calls) cegterg:over : 1.69s CPU 1.42s WALL ( 972 calls) cegterg:upda : 0.15s CPU 0.52s WALL ( 972 calls) cegterg:last : 0.09s CPU 0.29s WALL ( 450 calls) Called by h_psi: h_psi:vloc : 27.48s CPU 28.20s WALL ( 1467 calls) h_psi:vnl : 3.87s CPU 4.10s WALL ( 1467 calls) add_vuspsi : 1.77s CPU 2.36s WALL ( 1467 calls) General routines calbec : 2.84s CPU 2.30s WALL ( 1917 calls) fft : 0.22s CPU 0.32s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 31.47s CPU 31.87s WALL ( 314072 calls) interpolate : 0.07s CPU 0.08s WALL ( 84 calls) Parallel routines fft_scatter : 23.86s CPU 22.15s WALL ( 314481 calls) PWSCF : 1m 3.47s CPU 1m 7.47s WALL This run was terminated on: 16: 9:10 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=