Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:46:32 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 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 35 29 8 1384 1015 164 Max 36 30 9 1390 1027 169 Sum 1143 931 279 44369 32623 5335 bravais-lattice index = 14 lattice parameter (alat) = 5.5146 a.u. unit-cell volume = 592.6941 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 270.0000 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)= 5.514598 celldm(2)= 1.747687 celldm(3)= 2.022205 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 1.747687 0.000000 ) a(3) = ( 0.000000 0.000000 2.022205 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.572185 -0.000000 ) b(3) = ( 0.000000 0.000000 0.494510 ) PseudoPot. # 1 for Os read from file: /home/autes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 P read from file: /home/autes/Pseudo/P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: 782f947b08835e3b01fca5c2a6fe19fa 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, 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 atomic species valence mass pseudopotential Os 16.00 190.23000 Os( 1.00) P 5.00 30.97380 P( 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 ) ( 0.8738435 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0111027 ) 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 ) ( 0.8738435 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0111027 ) 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 ) ( 0.8738435 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0111027 ) 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 ) ( 0.8738435 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0111027 ) 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 = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.1236274), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2472548), wk = 0.0062500 k( 4) = ( 0.0000000 0.1144370 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1144370 0.1236274), wk = 0.0250000 k( 6) = ( 0.0000000 0.1144370 -0.2472548), wk = 0.0125000 k( 7) = ( 0.0000000 0.2288739 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2288739 0.1236274), wk = 0.0250000 k( 9) = ( 0.0000000 0.2288739 -0.2472548), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1236274), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.2472548), wk = 0.0125000 k( 13) = ( 0.1250000 0.1144370 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1144370 0.1236274), wk = 0.0500000 k( 15) = ( 0.1250000 0.1144370 -0.2472548), wk = 0.0250000 k( 16) = ( 0.1250000 0.2288739 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2288739 0.1236274), wk = 0.0500000 k( 18) = ( 0.1250000 0.2288739 -0.2472548), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1236274), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.2472548), wk = 0.0125000 k( 22) = ( 0.2500000 0.1144370 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1144370 0.1236274), wk = 0.0500000 k( 24) = ( 0.2500000 0.1144370 -0.2472548), wk = 0.0250000 k( 25) = ( 0.2500000 0.2288739 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2288739 0.1236274), wk = 0.0500000 k( 27) = ( 0.2500000 0.2288739 -0.2472548), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1236274), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.2472548), wk = 0.0125000 k( 31) = ( 0.3750000 0.1144370 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1144370 0.1236274), wk = 0.0500000 k( 33) = ( 0.3750000 0.1144370 -0.2472548), wk = 0.0250000 k( 34) = ( 0.3750000 0.2288739 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2288739 0.1236274), wk = 0.0500000 k( 36) = ( 0.3750000 0.2288739 -0.2472548), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1236274), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2472548), wk = 0.0062500 k( 40) = ( -0.5000000 0.1144370 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1144370 0.1236274), wk = 0.0250000 k( 42) = ( -0.5000000 0.1144370 -0.2472548), wk = 0.0125000 k( 43) = ( -0.5000000 0.2288739 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2288739 0.1236274), wk = 0.0250000 k( 45) = ( -0.5000000 0.2288739 -0.2472548), wk = 0.0125000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0250000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0250000 k( 12) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0125000 k( 13) = ( 0.1250000 0.2000000 0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.2000000 0.2500000), wk = 0.0500000 k( 15) = ( 0.1250000 0.2000000 -0.5000000), wk = 0.0250000 k( 16) = ( 0.1250000 0.4000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.4000000 0.2500000), wk = 0.0500000 k( 18) = ( 0.1250000 0.4000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0125000 k( 22) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0500000 k( 24) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0250000 k( 25) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0500000 k( 27) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0250000 k( 28) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0250000 k( 30) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0125000 k( 31) = ( 0.3750000 0.2000000 0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.2000000 0.2500000), wk = 0.0500000 k( 33) = ( 0.3750000 0.2000000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.3750000 0.4000000 0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.4000000 0.2500000), wk = 0.0500000 k( 36) = ( 0.3750000 0.4000000 -0.5000000), wk = 0.0250000 k( 37) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0125000 k( 39) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0062500 k( 40) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0250000 k( 42) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0125000 k( 43) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0250000 k( 45) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0125000 Dense grid: 44369 G-vectors FFT dimensions: ( 30, 54, 60) Smooth grid: 32623 G-vectors FFT dimensions: ( 27, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 272, 62) NL pseudopotentials 0.26 Mb ( 136, 124) Each V/rho on FFT grid 0.05 Mb ( 3240) Each G-vector array 0.01 Mb ( 1388) G-vector shells 0.01 Mb ( 666) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.03 Mb ( 272, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.23 Mb ( 124, 2, 62) Arrays for rho mixing 0.40 Mb ( 3240, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 51.99886, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 61.7 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.66E-04, avg # of iterations = 3.0 total cpu time spent up to now is 18.9 secs total energy = -456.04123929 Ry Harris-Foulkes estimate = -456.06929257 Ry estimated scf accuracy < 0.13785688 Ry iteration # 2 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.65E-04, avg # of iterations = 1.0 total cpu time spent up to now is 24.3 secs total energy = -456.03103017 Ry Harris-Foulkes estimate = -456.04528776 Ry estimated scf accuracy < 0.05309109 Ry iteration # 3 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 1.8 total cpu time spent up to now is 30.1 secs total energy = -456.03315248 Ry Harris-Foulkes estimate = -456.03390355 Ry estimated scf accuracy < 0.00552424 Ry iteration # 4 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 5.9 total cpu time spent up to now is 39.4 secs total energy = -456.03348484 Ry Harris-Foulkes estimate = -456.03383963 Ry estimated scf accuracy < 0.00081719 Ry iteration # 5 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 2.7 total cpu time spent up to now is 47.0 secs total energy = -456.03363933 Ry Harris-Foulkes estimate = -456.03372354 Ry estimated scf accuracy < 0.00017388 Ry iteration # 6 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.34E-07, avg # of iterations = 2.0 total cpu time spent up to now is 53.7 secs total energy = -456.03365407 Ry Harris-Foulkes estimate = -456.03366143 Ry estimated scf accuracy < 0.00001966 Ry iteration # 7 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.78E-08, avg # of iterations = 2.2 total cpu time spent up to now is 60.7 secs total energy = -456.03365829 Ry Harris-Foulkes estimate = -456.03365836 Ry estimated scf accuracy < 0.00000074 Ry iteration # 8 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-09, avg # of iterations = 2.6 total cpu time spent up to now is 67.9 secs total energy = -456.03365836 Ry Harris-Foulkes estimate = -456.03365844 Ry estimated scf accuracy < 0.00000031 Ry iteration # 9 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.87E-10, avg # of iterations = 2.0 total cpu time spent up to now is 74.7 secs total energy = -456.03365841 Ry Harris-Foulkes estimate = -456.03365843 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 2.0 total cpu time spent up to now is 81.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4109 PWs) bands (ev): -70.7614 -70.7614 -70.7611 -70.7611 -39.1851 -39.1851 -39.1830 -39.1830 -27.1541 -27.1541 -27.1500 -27.1500 -26.9525 -26.9525 -26.9439 -26.9439 0.3680 0.3680 2.6188 2.6188 4.6690 4.6690 5.2751 5.2751 7.1684 7.1684 8.2652 8.2652 8.7777 8.7777 10.4695 10.4695 10.6772 10.6772 11.3258 11.3258 11.8481 11.8481 11.8534 11.8534 12.1559 12.1559 12.5280 12.5280 13.4829 13.4829 14.1374 14.1374 14.3879 14.3879 14.7012 14.7012 15.8674 15.8674 17.5831 17.5831 18.0658 18.0658 18.7542 18.7542 19.1831 19.1831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1236 ( 4090 PWs) bands (ev): -70.7613 -70.7613 -70.7612 -70.7612 -39.1848 -39.1848 -39.1833 -39.1833 -27.1535 -27.1535 -27.1506 -27.1506 -26.9513 -26.9513 -26.9452 -26.9452 0.6222 0.6222 2.1934 2.1934 4.6777 4.6777 5.1619 5.1619 7.3523 7.3523 8.6493 8.6493 8.9080 8.9080 9.5230 9.5230 10.4628 10.4628 11.7497 11.7497 11.7904 11.7904 12.2417 12.2417 12.3381 12.3381 12.8506 12.8506 13.7029 13.7029 14.0614 14.0614 14.2476 14.2476 14.4474 14.4474 16.4624 16.4624 17.6428 17.6428 17.9302 17.9302 18.5877 18.5877 18.8717 18.8717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2473 ( 4086 PWs) bands (ev): -70.7612 -70.7612 -70.7612 -70.7612 -39.1840 -39.1840 -39.1840 -39.1840 -27.1520 -27.1520 -27.1520 -27.1520 -26.9483 -26.9483 -26.9483 -26.9483 1.3207 1.3207 1.3207 1.3207 4.9047 4.9047 4.9047 4.9047 7.8743 7.8743 7.8743 7.8743 9.3511 9.3511 9.3511 9.3511 11.1519 11.1519 11.1519 11.1519 11.9902 11.9902 11.9902 11.9902 12.7301 12.7301 12.7301 12.7301 14.0031 14.0031 14.0031 14.0031 14.3452 14.3452 14.3452 14.3452 17.3435 17.3435 17.3435 17.3435 18.1279 18.1279 18.1279 18.1279 18.5044 18.5044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1144-0.0000 ( 4111 PWs) bands (ev): -70.7613 -70.7613 -70.7612 -70.7612 -39.1849 -39.1849 -39.1832 -39.1832 -27.1538 -27.1538 -27.1505 -27.1505 -26.9518 -26.9518 -26.9448 -26.9448 0.6079 0.6079 2.7214 2.7214 4.1951 4.1951 4.6050 4.6050 8.0782 8.0782 8.3335 8.3335 8.4037 8.4037 10.2653 10.2653 11.0413 11.0413 11.2686 11.2686 11.8746 11.8746 12.0042 12.0042 12.3071 12.3071 12.6850 12.6850 13.6164 13.6164 14.0305 14.0305 14.2398 14.2398 14.5563 14.5563 16.4309 16.4309 17.9781 17.9781 18.3929 18.3929 18.6113 18.6113 18.7340 18.7340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1144 0.1236 ( 4098 PWs) bands (ev): -70.7613 -70.7613 -70.7612 -70.7612 -39.1847 -39.1847 -39.1834 -39.1834 -27.1533 -27.1533 -27.1509 -27.1509 -26.9508 -26.9508 -26.9458 -26.9458 0.8573 0.8573 2.3733 2.3733 4.0617 4.0617 4.6043 4.6043 8.0576 8.0576 8.2881 8.2881 8.8254 8.8254 10.1408 10.1408 10.6906 10.6906 11.7378 11.7378 11.8045 11.8045 12.1244 12.1244 12.3011 12.3011 12.9077 12.9077 13.6092 13.6092 14.0365 14.0365 14.1782 14.1782 14.4696 14.4696 16.7725 16.7725 17.9766 17.9766 18.1248 18.1248 18.3156 18.3156 19.0939 19.0939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1144-0.2473 ( 4088 PWs) bands (ev): -70.7612 -70.7612 -70.7612 -70.7612 -39.1840 -39.1840 -39.1840 -39.1840 -27.1521 -27.1521 -27.1521 -27.1521 -26.9483 -26.9483 -26.9483 -26.9483 1.5413 1.5413 1.5413 1.5413 4.3052 4.3052 4.3052 4.3052 8.0595 8.0595 8.0595 8.0595 9.6749 9.6749 9.6749 9.6749 11.1905 11.1905 11.1905 11.1905 11.9800 11.9800 11.9800 11.9800 12.7926 12.7926 12.7926 12.7926 13.8301 13.8301 13.8301 13.8301 14.2255 14.2255 14.2255 14.2255 17.5302 17.5302 17.5302 17.5302 18.2290 18.2290 18.2290 18.2290 19.1886 19.1886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2289-0.0000 ( 4078 PWs) bands (ev): -70.7613 -70.7613 -70.7612 -70.7612 -39.1844 -39.1844 -39.1837 -39.1837 -27.1529 -27.1529 -27.1516 -27.1516 -26.9496 -26.9496 -26.9470 -26.9470 1.3033 1.3033 2.3164 2.3164 3.6766 3.6766 4.1675 4.1675 7.8024 7.8024 7.8502 7.8502 9.9034 9.9034 10.4199 10.4199 11.0228 11.0228 11.0985 11.0985 11.8729 11.8729 11.9497 11.9497 12.7627 12.7627 13.1185 13.1185 13.5390 13.5390 13.7826 13.7826 14.1608 14.1608 14.3184 14.3184 17.6930 17.6930 18.3192 18.3192 18.7393 18.7393 18.8532 18.8532 19.5676 19.5677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2289 0.1236 ( 4100 PWs) bands (ev): -70.7613 -70.7613 -70.7612 -70.7612 -39.1843 -39.1843 -39.1838 -39.1838 -27.1527 -27.1527 -27.1518 -27.1518 -26.9493 -26.9493 -26.9474 -26.9474 1.5371 1.5371 2.4742 2.4742 3.2252 3.2252 3.8650 3.8650 7.9381 7.9381 8.0927 8.0927 9.9061 9.9061 10.6874 10.6874 10.9066 10.9066 11.3206 11.3206 11.8832 11.8832 11.9224 11.9224 12.5638 12.5638 13.1168 13.1168 13.3689 13.3689 13.7512 13.7512 14.2232 14.2232 14.3975 14.3975 17.6797 17.6797 18.2193 18.2193 18.4126 18.4126 18.5886 18.5886 19.7287 19.7287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2289-0.2473 ( 4096 PWs) bands (ev): -70.7612 -70.7612 -70.7612 -70.7612 -39.1841 -39.1841 -39.1841 -39.1841 -27.1523 -27.1523 -27.1523 -27.1523 -26.9483 -26.9483 -26.9483 -26.9483 2.1623 2.1623 2.1623 2.1623 3.2287 3.2287 3.2287 3.2287 8.1308 8.1308 8.1308 8.1308 10.5011 10.5011 10.5011 10.5011 11.1899 11.1899 11.1899 11.1899 11.8911 11.8911 11.8911 11.8911 12.4266 12.4266 12.4266 12.4266 13.7808 13.7808 13.7808 13.7808 14.3744 14.3744 14.3744 14.3744 17.9441 17.9441 17.9441 17.9441 18.1168 18.1168 18.1168 18.1168 20.1783 20.1783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 4095 PWs) bands (ev): -70.7595 -70.7595 -70.7593 -70.7593 -39.1912 -39.1912 -39.1893 -39.1893 -27.1733 -27.1733 -27.1703 -27.1703 -26.9617 -26.9617 -26.9526 -26.9526 0.6397 0.6397 2.8498 2.8498 4.7626 4.7626 5.2986 5.2986 7.5518 7.5518 8.4977 8.4977 9.1525 9.1525 10.0127 10.0127 10.6224 10.6224 10.9866 10.9866 11.2598 11.2598 12.1218 12.1218 12.6352 12.6352 12.7997 12.7997 13.3088 13.3088 13.5753 13.5753 13.9454 13.9454 14.3598 14.3598 15.5876 15.5876 16.6995 16.6995 18.2754 18.2754 19.0953 19.0953 19.2615 19.2615 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1236 ( 4089 PWs) bands (ev): -70.7594 -70.7594 -70.7593 -70.7593 -39.1909 -39.1909 -39.1895 -39.1895 -27.1729 -27.1729 -27.1706 -27.1706 -26.9605 -26.9605 -26.9539 -26.9539 0.8916 0.8916 2.4391 2.4391 4.7678 4.7678 5.2003 5.2003 7.6825 7.6825 9.0426 9.0426 9.1631 9.1631 9.5630 9.5630 9.9803 9.9803 11.3461 11.3461 11.6547 11.6547 11.9844 11.9844 12.6217 12.6217 12.9769 12.9769 13.3430 13.3430 13.4487 13.4487 14.0663 14.0663 14.7141 14.7141 15.9460 15.9460 16.8002 16.8002 18.0809 18.0809 18.7116 18.7116 19.2225 19.2225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.2473 ( 4084 PWs) bands (ev): -70.7594 -70.7594 -70.7594 -70.7594 -39.1903 -39.1903 -39.1902 -39.1902 -27.1723 -27.1723 -27.1711 -27.1711 -26.9580 -26.9580 -26.9565 -26.9565 1.5817 1.5817 1.5830 1.5830 4.9623 4.9623 4.9843 4.9843 8.1581 8.1581 8.1773 8.1773 9.4845 9.4845 9.5007 9.5007 10.6695 10.6695 10.8343 10.8343 12.0992 12.0992 12.2949 12.2949 12.4700 12.4700 12.6084 12.6084 13.1314 13.1314 13.2525 13.2525 14.6158 14.6158 14.8049 14.8049 16.6313 16.6313 16.7423 16.7423 18.4083 18.4083 18.4368 18.4368 18.7545 18.7545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1144-0.0000 ( 4093 PWs) bands (ev): -70.7594 -70.7594 -70.7593 -70.7593 -39.1910 -39.1910 -39.1894 -39.1894 -27.1732 -27.1732 -27.1706 -27.1706 -26.9610 -26.9610 -26.9535 -26.9535 0.8700 0.8700 2.9088 2.9088 4.3957 4.3957 4.7268 4.7268 8.2750 8.2750 8.5571 8.5571 8.6858 8.6858 10.1079 10.1079 10.9216 10.9216 10.9996 10.9996 11.5559 11.5559 11.8112 11.8112 12.5324 12.5324 12.9002 12.9002 13.3386 13.3386 13.7011 13.7011 14.1271 14.1271 14.2347 14.2347 15.9323 15.9323 17.0550 17.0550 18.3247 18.3247 18.9211 18.9211 19.1031 19.1031 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1144 0.1236 ( 4087 PWs) bands (ev): -70.7594 -70.7594 -70.7593 -70.7593 -39.1908 -39.1908 -39.1897 -39.1897 -27.1728 -27.1728 -27.1709 -27.1709 -26.9599 -26.9599 -26.9546 -26.9546 1.1169 1.1169 2.5940 2.5940 4.2218 4.2218 4.7323 4.7323 8.2686 8.2686 8.5958 8.5958 9.0121 9.0121 10.1224 10.1224 10.3912 10.3912 11.2499 11.2499 11.6202 11.6202 12.0395 12.0395 12.4945 12.4945 13.0052 13.0052 13.2898 13.2898 13.5573 13.5573 14.1831 14.1831 14.5854 14.5854 16.0929 16.0929 17.0541 17.0541 18.2826 18.2826 18.5771 18.5771 19.3060 19.3060 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1144-0.2473 ( 4084 PWs) bands (ev): -70.7594 -70.7594 -70.7594 -70.7594 -39.1903 -39.1903 -39.1902 -39.1902 -27.1723 -27.1723 -27.1713 -27.1713 -26.9579 -26.9579 -26.9566 -26.9566 1.7903 1.7903 1.7923 1.7923 4.4304 4.4304 4.4463 4.4463 8.3162 8.3162 8.3271 8.3271 9.7616 9.7616 9.7934 9.7934 10.6440 10.6440 10.8596 10.8596 11.8212 11.8212 12.0298 12.0298 12.9244 12.9244 13.0294 13.0294 13.1911 13.1911 13.2417 13.2417 14.3429 14.3429 14.5115 14.5115 16.7646 16.7646 16.8027 16.8027 18.3337 18.3337 18.3805 18.3805 19.3759 19.3759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2289-0.0000 ( 4099 PWs) bands (ev): -70.7594 -70.7594 -70.7594 -70.7594 -39.1906 -39.1906 -39.1899 -39.1899 -27.1727 -27.1727 -27.1713 -27.1713 -26.9590 -26.9590 -26.9556 -26.9556 1.5326 1.5326 2.4747 2.4747 3.9546 3.9546 4.3538 4.3538 8.0179 8.0179 8.1251 8.1251 9.9169 9.9169 10.3908 10.3908 10.7680 10.7680 10.9144 10.9144 11.6183 11.6183 11.9683 11.9683 12.6045 12.6045 13.1401 13.1401 13.3500 13.3500 13.6403 13.6403 14.0568 14.0568 14.1973 14.1973 16.8259 16.8259 17.7154 17.7154 18.2204 18.2204 18.5248 18.5248 19.0705 19.0705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2289 0.1236 ( 4092 PWs) bands (ev): -70.7594 -70.7594 -70.7594 -70.7594 -39.1905 -39.1905 -39.1900 -39.1900 -27.1725 -27.1725 -27.1715 -27.1715 -26.9585 -26.9585 -26.9561 -26.9561 1.7628 1.7628 2.6177 2.6177 3.5144 3.5144 4.0645 4.0645 8.1862 8.1862 8.3565 8.3565 9.8567 9.8567 10.4663 10.4663 10.8914 10.8914 11.0004 11.0004 11.3921 11.3921 12.0068 12.0068 12.6660 12.6660 13.1109 13.1109 13.2756 13.2756 13.7531 13.7531 14.1440 14.1440 14.3028 14.3028 16.7108 16.7108 17.5065 17.5065 18.2269 18.2269 18.5897 18.5897 18.7683 18.7683 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2289-0.2473 ( 4102 PWs) bands (ev): -70.7594 -70.7594 -70.7594 -70.7594 -39.1903 -39.1903 -39.1903 -39.1903 -27.1722 -27.1722 -27.1719 -27.1719 -26.9575 -26.9575 -26.9570 -26.9570 2.3613 2.3613 2.3647 2.3647 3.4555 3.4555 3.4632 3.4632 8.3948 8.3948 8.3962 8.3962 10.2520 10.2520 10.3349 10.3349 10.8144 10.8144 11.0557 11.0557 11.6438 11.6438 11.8332 11.8332 12.5166 12.5166 12.5194 12.5194 13.7900 13.7900 13.7988 13.7988 14.4025 14.4025 14.4531 14.4531 16.8882 16.8882 16.9080 16.9080 18.1706 18.1706 18.2335 18.2335 18.8869 18.8869 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 4091 PWs) bands (ev): -70.7549 -70.7549 -70.7548 -70.7548 -39.2060 -39.2060 -39.2045 -39.2045 -27.2327 -27.2327 -27.2302 -27.2302 -26.9698 -26.9698 -26.9613 -26.9613 1.4192 1.4192 3.4710 3.4710 4.9802 4.9802 5.3239 5.3239 8.5356 8.5356 9.1274 9.1274 9.2880 9.2880 9.8366 9.8366 9.9537 9.9537 10.5683 10.5683 11.0877 11.0877 11.5095 11.5095 12.1780 12.1780 12.8497 12.8497 13.2446 13.2446 13.3024 13.3024 13.6979 13.6979 13.8474 13.8474 15.6259 15.6259 15.9377 15.9377 18.0730 18.0730 18.6422 18.6422 19.0146 19.0146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1236 ( 4080 PWs) bands (ev): -70.7549 -70.7549 -70.7548 -70.7548 -39.2058 -39.2058 -39.2047 -39.2047 -27.2325 -27.2325 -27.2304 -27.2304 -26.9687 -26.9687 -26.9624 -26.9624 1.6631 1.6631 3.1215 3.1215 4.9557 4.9557 5.2559 5.2559 8.4265 8.4265 9.3533 9.3533 9.6080 9.6080 9.7726 9.7726 10.0914 10.0914 10.4362 10.4362 10.5906 10.5906 11.4938 11.4938 12.4296 12.4296 12.6522 12.6522 12.9735 12.9735 13.4127 13.4127 13.9760 13.9760 14.6304 14.6304 15.7117 15.7117 16.0844 16.0844 18.0696 18.0696 18.4978 18.4978 18.9143 18.9143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2473 ( 4090 PWs) bands (ev): -70.7549 -70.7549 -70.7549 -70.7549 -39.2053 -39.2053 -39.2052 -39.2052 -27.2323 -27.2323 -27.2306 -27.2306 -26.9667 -26.9667 -26.9645 -26.9645 2.3249 2.3249 2.3276 2.3276 5.0744 5.0744 5.1200 5.1200 8.6950 8.6950 8.6954 8.6954 9.7809 9.7809 9.8432 9.8432 10.1061 10.1061 10.2948 10.2948 11.4304 11.4304 11.4880 11.4880 12.3512 12.3512 12.4679 12.4679 12.8517 12.8517 12.9279 12.9279 14.5444 14.5444 14.6721 14.6721 16.2065 16.2065 16.3018 16.3018 18.4181 18.4181 18.4879 18.4879 18.9007 18.9019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1144-0.0000 ( 4075 PWs) bands (ev): -70.7549 -70.7549 -70.7548 -70.7548 -39.2059 -39.2059 -39.2047 -39.2047 -27.2325 -27.2325 -27.2304 -27.2304 -26.9691 -26.9691 -26.9620 -26.9620 1.6118 1.6118 3.3731 3.3731 4.8852 4.8852 5.0675 5.0675 8.5984 8.5984 8.9585 8.9585 9.2759 9.2759 9.9793 9.9793 10.0822 10.0822 11.0039 11.0039 11.1153 11.1153 11.5994 11.5994 12.0568 12.0568 12.7095 12.7095 13.0163 13.0163 13.2640 13.2640 13.5114 13.5114 13.8888 13.8888 15.9176 15.9176 16.4267 16.4267 17.9484 17.9484 18.5992 18.5992 19.0974 19.0974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1144 0.1236 ( 4085 PWs) bands (ev): -70.7549 -70.7549 -70.7548 -70.7548 -39.2057 -39.2057 -39.2048 -39.2048 -27.2324 -27.2324 -27.2306 -27.2306 -26.9682 -26.9682 -26.9630 -26.9630 1.8497 1.8497 3.1714 3.1714 4.6244 4.6244 5.0558 5.0558 8.6160 8.6160 9.1057 9.1057 9.3459 9.3459 9.8036 9.8036 10.4155 10.4155 10.6405 10.6405 11.0151 11.0151 11.6284 11.6284 12.2639 12.2639 12.5616 12.5616 12.8011 12.8011 13.6244 13.6244 13.8132 13.8132 14.4358 14.4358 15.7466 15.7466 16.3803 16.3803 18.1999 18.1999 18.4399 18.4399 18.6232 18.6232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1144-0.2473 ( 4090 PWs) bands (ev): -70.7549 -70.7549 -70.7549 -70.7549 -39.2053 -39.2053 -39.2052 -39.2052 -27.2322 -27.2322 -27.2308 -27.2308 -26.9665 -26.9665 -26.9648 -26.9648 2.4844 2.4844 2.4880 2.4880 4.7449 4.7449 4.7789 4.7789 8.8303 8.8303 8.8327 8.8327 9.5329 9.5329 9.5427 9.5427 10.5533 10.5533 10.6443 10.6443 11.4339 11.4339 11.4394 11.4394 12.3287 12.3287 12.4230 12.4230 13.1384 13.1384 13.1610 13.1610 14.3369 14.3369 14.4660 14.4660 16.2326 16.2326 16.2368 16.2368 18.1322 18.1322 18.1366 18.1366 18.8571 18.8571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2289-0.0000 ( 4076 PWs) bands (ev): -70.7549 -70.7549 -70.7548 -70.7548 -39.2055 -39.2055 -39.2050 -39.2050 -27.2322 -27.2322 -27.2309 -27.2309 -26.9674 -26.9674 -26.9638 -26.9638 2.1507 2.1507 2.8743 2.8743 4.7171 4.7171 4.8856 4.8856 8.5708 8.5708 8.7282 8.7282 9.4297 9.4297 9.7958 9.7958 10.6334 10.6334 11.0090 11.0090 11.5064 11.5064 11.7264 11.7264 12.0797 12.0797 12.6200 12.6200 12.7984 12.7984 13.1936 13.1936 13.4601 13.4601 13.8896 13.8896 16.3679 16.3679 16.5957 16.5957 18.1469 18.1469 18.3004 18.3004 18.7439 18.7439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2289 0.1236 ( 4084 PWs) bands (ev): -70.7549 -70.7549 -70.7548 -70.7548 -39.2055 -39.2055 -39.2051 -39.2051 -27.2321 -27.2321 -27.2311 -27.2311 -26.9669 -26.9669 -26.9644 -26.9644 2.3646 2.3646 2.9895 2.9895 4.3119 4.3119 4.6365 4.6365 8.7698 8.7698 8.8795 8.8795 9.3333 9.3333 9.6238 9.6238 10.7375 10.7375 10.9285 10.9285 11.4115 11.4115 11.9601 11.9601 12.2354 12.2354 12.4144 12.4144 12.9849 12.9849 13.3748 13.3748 13.8218 13.8218 14.0357 14.0357 16.0245 16.0245 16.4810 16.4810 17.8765 17.8765 18.3974 18.3975 18.7249 18.7249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2289-0.2473 ( 4098 PWs) bands (ev): -70.7549 -70.7549 -70.7549 -70.7549 -39.2053 -39.2053 -39.2053 -39.2053 -27.2319 -27.2319 -27.2313 -27.2313 -26.9660 -26.9660 -26.9653 -26.9653 2.8644 2.8644 2.8684 2.8684 4.1323 4.1323 4.1461 4.1461 9.0009 9.0009 9.0081 9.0081 9.2980 9.2980 9.3058 9.3058 11.0167 11.0167 11.0699 11.0699 11.3746 11.3746 11.5262 11.5262 12.3400 12.3400 12.4742 12.4742 13.3823 13.3823 13.3892 13.3892 14.2540 14.2540 14.3091 14.3091 15.8649 15.8649 15.9044 15.9044 18.1085 18.1085 18.1223 18.1223 18.8104 18.8120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 4091 PWs) bands (ev): -70.7504 -70.7504 -70.7503 -70.7503 -39.2208 -39.2208 -39.2200 -39.2200 -27.3012 -27.3012 -27.2996 -27.2996 -26.9653 -26.9653 -26.9603 -26.9603 2.5928 2.5928 4.1423 4.1423 5.1608 5.1608 5.2932 5.2932 8.2136 8.2136 8.9551 8.9551 9.3376 9.3376 9.7180 9.7180 10.0747 10.0747 10.4431 10.4431 11.0303 11.0303 11.4405 11.4405 11.8725 11.8725 12.4594 12.4594 13.1673 13.1673 13.3238 13.3238 13.5848 13.5848 13.9273 13.9273 16.0402 16.0402 16.2257 16.2257 17.9075 17.9075 18.1181 18.1181 18.6480 18.6480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1236 ( 4090 PWs) bands (ev): -70.7504 -70.7504 -70.7503 -70.7503 -39.2207 -39.2207 -39.2202 -39.2202 -27.3012 -27.3012 -27.2997 -27.2997 -26.9647 -26.9647 -26.9609 -26.9609 2.8193 2.8193 4.0068 4.0068 5.0308 5.0308 5.2310 5.2310 8.0171 8.0171 8.8904 8.8904 9.1620 9.1620 9.8132 9.8132 10.0801 10.0801 10.6361 10.6361 10.9559 10.9559 11.7201 11.7201 12.2863 12.2863 12.6016 12.6016 12.8009 12.8009 13.0358 13.0358 13.6098 13.6098 14.2254 14.2254 16.1279 16.1279 16.3491 16.3491 17.8910 17.8910 18.4327 18.4327 18.6836 18.6836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.2473 ( 4076 PWs) bands (ev): -70.7503 -70.7503 -70.7503 -70.7503 -39.2205 -39.2205 -39.2204 -39.2204 -27.3012 -27.3012 -27.2997 -27.2997 -26.9639 -26.9639 -26.9617 -26.9617 3.4138 3.4138 3.4141 3.4141 5.0684 5.0684 5.1129 5.1129 8.1751 8.1751 8.2302 8.2302 9.2560 9.2560 9.3762 9.3762 10.7636 10.7636 10.8976 10.8976 11.5490 11.5490 11.6244 11.6244 12.0146 12.0146 12.2764 12.2764 12.7258 12.7258 12.9559 12.9559 14.0426 14.0426 14.1492 14.1492 16.4839 16.4839 16.5149 16.5149 17.6785 17.6785 17.6912 17.6912 19.0490 19.0495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1144-0.0000 ( 4084 PWs) bands (ev): -70.7504 -70.7504 -70.7503 -70.7503 -39.2208 -39.2208 -39.2201 -39.2201 -27.3011 -27.3011 -27.2998 -27.2998 -26.9650 -26.9650 -26.9606 -26.9606 2.6784 2.6784 3.7893 3.7893 5.2621 5.2621 5.6521 5.6521 8.4472 8.4472 8.9214 8.9214 8.9662 8.9662 9.6616 9.6616 10.0546 10.0546 10.7148 10.7148 11.0050 11.0050 11.3607 11.3607 11.8973 11.8973 12.4724 12.4724 12.7543 12.7543 13.0366 13.0366 13.3462 13.3462 13.9091 13.9091 16.2828 16.2828 16.6133 16.6133 18.2497 18.2497 18.3542 18.3542 18.5226 18.5226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1144 0.1236 ( 4072 PWs) bands (ev): -70.7503 -70.7503 -70.7503 -70.7503 -39.2207 -39.2207 -39.2202 -39.2202 -27.3011 -27.3011 -27.2998 -27.2998 -26.9644 -26.9644 -26.9612 -26.9612 2.8920 2.8920 3.7800 3.7800 5.0695 5.0695 5.4673 5.4673 8.2242 8.2242 8.8235 8.8235 9.1030 9.1030 9.6667 9.6667 10.0186 10.0186 10.4615 10.4615 11.2810 11.2810 11.6584 11.6584 11.8960 11.8960 12.4444 12.4444 12.9556 12.9556 13.1197 13.1197 13.5209 13.5209 14.1773 14.1773 16.1371 16.1371 16.5713 16.5713 17.8961 17.8961 18.1354 18.1354 18.7238 18.7238 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1144-0.2473 ( 4084 PWs) bands (ev): -70.7503 -70.7503 -70.7503 -70.7503 -39.2205 -39.2205 -39.2204 -39.2204 -27.3010 -27.3010 -27.2999 -27.2999 -26.9637 -26.9637 -26.9620 -26.9620 3.4156 3.4156 3.4177 3.4177 5.0898 5.0898 5.1204 5.1204 8.3792 8.3792 8.4415 8.4415 9.1298 9.1298 9.2134 9.2134 10.5149 10.5149 10.6248 10.6248 11.3054 11.3054 11.5312 11.5312 12.3963 12.3963 12.4437 12.4437 12.7825 12.7825 12.9513 12.9513 14.1376 14.1376 14.2365 14.2365 16.3064 16.3064 16.3604 16.3604 17.8109 17.8109 17.8888 17.8888 18.8390 18.8391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2289-0.0000 ( 4075 PWs) bands (ev): -70.7503 -70.7503 -70.7503 -70.7503 -39.2207 -39.2207 -39.2202 -39.2202 -27.3009 -27.3009 -27.3001 -27.3001 -26.9643 -26.9643 -26.9615 -26.9615 2.9183 2.9183 3.2947 3.2947 5.5366 5.5366 5.8871 5.8871 8.7314 8.7314 8.9357 8.9357 9.1107 9.1107 9.7005 9.7005 9.8448 9.8448 10.2936 10.2936 10.6973 10.6973 11.0414 11.0414 12.1270 12.1270 12.4295 12.4295 12.5793 12.5793 12.9072 12.9072 13.4062 13.4062 13.7143 13.7143 16.4985 16.4985 16.6372 16.6372 18.1338 18.1338 18.6619 18.6619 18.8421 18.8421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2289 0.1236 ( 4063 PWs) bands (ev): -70.7503 -70.7503 -70.7503 -70.7503 -39.2206 -39.2206 -39.2203 -39.2203 -27.3008 -27.3008 -27.3001 -27.3001 -26.9639 -26.9639 -26.9618 -26.9618 3.0918 3.0918 3.3995 3.3995 5.3115 5.3115 5.5888 5.5888 8.5543 8.5543 8.6889 8.6889 9.1296 9.1296 9.6715 9.6715 9.8647 9.8647 10.1684 10.1684 11.2637 11.2637 11.4529 11.4529 11.8656 11.8656 12.2099 12.2099 12.8680 12.8680 13.1411 13.1411 13.7479 13.7479 14.0524 14.0524 16.3376 16.3376 16.5014 16.5014 18.0943 18.0943 18.3192 18.3192 18.5332 18.5332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2289-0.2473 ( 4070 PWs) bands (ev): -70.7503 -70.7503 -70.7503 -70.7503 -39.2205 -39.2205 -39.2204 -39.2204 -27.3007 -27.3007 -27.3002 -27.3002 -26.9632 -26.9632 -26.9626 -26.9626 3.4126 3.4126 3.4145 3.4145 5.1589 5.1589 5.1676 5.1676 8.5076 8.5076 8.5116 8.5116 9.1548 9.1548 9.1830 9.1830 10.4626 10.4626 10.4769 10.4769 10.9399 10.9399 11.0383 11.0383 12.6194 12.6194 12.6407 12.6407 12.9158 12.9158 12.9917 12.9917 14.2495 14.2495 14.2985 14.2985 16.1177 16.1177 16.1546 16.1546 17.8638 17.8638 17.9110 17.9110 19.1090 19.1090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 4074 PWs) bands (ev): -70.7484 -70.7484 -70.7484 -70.7484 -39.2267 -39.2267 -39.2267 -39.2267 -27.3302 -27.3302 -27.3302 -27.3302 -26.9599 -26.9599 -26.9599 -26.9599 3.8341 3.8341 3.8341 3.8341 5.2354 5.2354 5.2354 5.2354 8.0568 8.0568 8.0568 8.0568 9.3817 9.3817 9.3817 9.3817 10.7209 10.7209 10.7209 10.7209 11.3997 11.3997 11.3997 11.3997 11.8180 11.8180 11.8180 11.8180 13.3075 13.3075 13.3075 13.3075 13.8084 13.8084 13.8084 13.8084 16.5900 16.5900 16.5900 16.5900 17.7500 17.7500 17.7500 17.7500 19.0511 19.0511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1236 ( 4072 PWs) bands (ev): -70.7484 -70.7484 -70.7484 -70.7484 -39.2268 -39.2268 -39.2267 -39.2267 -27.3307 -27.3307 -27.3298 -27.3298 -26.9606 -26.9606 -26.9592 -26.9592 3.9986 3.9986 4.0167 4.0167 5.0860 5.0860 5.1078 5.1078 7.6185 7.6185 7.6833 7.6833 9.5681 9.5681 9.5683 9.5683 10.7360 10.7360 10.8217 10.8217 11.2764 11.2764 11.3815 11.3815 12.3134 12.3134 12.6368 12.6368 12.9644 12.9644 13.0398 13.0398 13.6043 13.6043 13.6484 13.6484 16.7032 16.7032 16.7072 16.7072 17.5623 17.5623 17.6899 17.6899 19.1676 19.1676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2473 ( 4060 PWs) bands (ev): -70.7484 -70.7484 -70.7484 -70.7484 -39.2268 -39.2268 -39.2267 -39.2267 -27.3309 -27.3309 -27.3296 -27.3296 -26.9609 -26.9609 -26.9589 -26.9589 4.2562 4.2562 4.2929 4.2929 4.8534 4.8534 4.8713 4.8713 7.3095 7.3095 7.3909 7.3909 9.4522 9.4522 9.5293 9.5293 11.3544 11.3544 11.5598 11.5598 11.6402 11.6402 11.6622 11.6622 11.7937 11.7937 11.9729 11.9729 12.5672 12.5672 12.5818 12.5818 14.0777 14.0777 14.1731 14.1731 16.6726 16.6726 16.7888 16.7888 17.3429 17.3429 17.3982 17.3982 19.1805 19.1805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1144 0.0000 ( 4058 PWs) bands (ev): -70.7484 -70.7484 -70.7484 -70.7484 -39.2269 -39.2269 -39.2266 -39.2266 -27.3304 -27.3304 -27.3301 -27.3301 -26.9606 -26.9606 -26.9592 -26.9592 3.6221 3.6221 3.6277 3.6277 5.5862 5.5862 5.6814 5.6814 8.3238 8.3238 8.3416 8.3416 9.1715 9.1715 9.2137 9.2137 10.3332 10.3332 10.4758 10.4758 10.8685 10.8685 11.0141 11.0141 12.2893 12.2893 12.5405 12.5405 12.7498 12.7498 12.7919 12.7919 13.7516 13.7516 13.7533 13.7533 16.7641 16.7641 16.9068 16.9068 17.9998 17.9998 18.3019 18.3019 18.6273 18.6273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1144 0.1236 ( 4060 PWs) bands (ev): -70.7484 -70.7484 -70.7484 -70.7484 -39.2268 -39.2268 -39.2267 -39.2267 -27.3306 -27.3306 -27.3298 -27.3298 -26.9607 -26.9607 -26.9591 -26.9591 3.7123 3.7123 3.8277 3.8277 5.3304 5.3304 5.6839 5.6839 7.7588 7.7588 7.9353 7.9353 9.4900 9.4900 9.6687 9.6687 9.8422 9.8422 10.2313 10.2313 11.3784 11.3784 11.8260 11.8260 11.9642 11.9642 12.4937 12.4937 12.7504 12.7504 13.0212 13.0212 13.7290 13.7290 13.9811 13.9811 16.6092 16.6092 16.9101 16.9101 17.6682 17.6682 18.2027 18.2027 18.4738 18.4738 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1144-0.2473 ( 4076 PWs) bands (ev): -70.7484 -70.7484 -70.7484 -70.7484 -39.2268 -39.2268 -39.2267 -39.2267 -27.3308 -27.3308 -27.3297 -27.3297 -26.9608 -26.9608 -26.9591 -26.9591 3.9330 3.9330 3.9547 3.9547 5.3184 5.3184 5.3352 5.3352 7.5154 7.5154 7.6153 7.6153 9.3612 9.3612 9.4246 9.4246 10.5442 10.5442 10.5462 10.5462 11.2145 11.2145 11.3540 11.3540 12.6076 12.6076 12.6237 12.6237 12.9019 12.9019 12.9852 12.9852 13.8781 13.8781 13.9663 13.9663 16.6735 16.6735 16.7899 16.7899 17.7393 17.7393 17.7713 17.7713 18.6951 18.6951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2289 0.0000 ( 4054 PWs) bands (ev): -70.7484 -70.7484 -70.7484 -70.7484 -39.2269 -39.2269 -39.2266 -39.2266 -27.3305 -27.3305 -27.3300 -27.3300 -26.9611 -26.9611 -26.9588 -26.9588 3.3864 3.3864 3.3901 3.3901 6.2273 6.2273 6.4106 6.4106 8.3965 8.3965 8.4368 8.4368 9.3129 9.3129 9.3807 9.3807 9.7210 9.7210 9.8734 9.8734 10.5731 10.5731 10.5955 10.5955 11.9550 11.9550 12.2929 12.2929 12.6169 12.6169 12.9307 12.9307 13.5468 13.5468 13.7256 13.7256 17.0745 17.0745 17.0909 17.0909 18.3166 18.3166 18.3828 18.3828 18.8094 18.8094 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2289 0.1236 ( 4054 PWs) bands (ev): -70.7484 -70.7484 -70.7484 -70.7484 -39.2269 -39.2269 -39.2266 -39.2266 -27.3305 -27.3305 -27.3300 -27.3300 -26.9608 -26.9608 -26.9591 -26.9591 3.4917 3.4917 3.5354 3.5354 5.9994 5.9994 6.2716 6.2716 8.1536 8.1536 8.3677 8.3677 8.5510 8.5510 9.3185 9.3185 9.7572 9.7572 10.0641 10.0641 11.1616 11.1616 11.3475 11.3475 11.6921 11.6921 12.0408 12.0408 12.8732 12.8732 13.0809 13.0809 13.8848 13.8848 14.2093 14.2093 16.8804 16.8804 17.0095 17.0095 17.9638 17.9638 18.1284 18.1284 18.7173 18.7173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2289-0.2473 ( 4048 PWs) bands (ev): -70.7484 -70.7484 -70.7484 -70.7484 -39.2268 -39.2268 -39.2267 -39.2267 -27.3304 -27.3304 -27.3300 -27.3300 -26.9603 -26.9603 -26.9597 -26.9597 3.6567 3.6567 3.6643 3.6643 5.8963 5.8963 5.9125 5.9125 7.9844 7.9844 8.0856 8.0856 8.7191 8.7191 8.7607 8.7607 10.2975 10.2975 10.3647 10.3647 10.8620 10.8620 10.8769 10.8769 12.5306 12.5306 12.5493 12.5493 13.0062 13.0062 13.0362 13.0362 14.3260 14.3260 14.3408 14.3408 16.7347 16.7347 16.8046 16.8046 17.6795 17.6795 17.7441 17.7441 19.0038 19.0039 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.2293 ev ! total energy = -456.03365843 Ry Harris-Foulkes estimate = -456.03365842 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -134.90436083 Ry hartree contribution = 93.47901298 Ry xc contribution = -94.46746289 Ry ewald contribution = -320.14084768 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file P2Os.save init_run : 2.59s CPU 2.78s WALL ( 1 calls) electrons : 76.46s CPU 77.14s WALL ( 1 calls) Called by init_run: wfcinit : 2.25s CPU 2.34s WALL ( 1 calls) potinit : 0.03s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 65.66s CPU 66.08s WALL ( 11 calls) sum_band : 9.90s CPU 9.99s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.04s WALL ( 11 calls) newd : 0.83s CPU 0.84s WALL ( 11 calls) mix_rho : 0.03s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.12s WALL ( 1035 calls) cegterg : 63.35s CPU 63.71s WALL ( 495 calls) Called by sum_band: sum_band:bec : 0.64s CPU 0.81s WALL ( 495 calls) addusdens : 0.30s CPU 0.30s WALL ( 11 calls) Called by *egterg: h_psi : 43.57s CPU 44.47s WALL ( 1807 calls) s_psi : 2.94s CPU 2.95s WALL ( 1807 calls) g_psi : 0.08s CPU 0.10s WALL ( 1267 calls) cdiaghg : 12.36s CPU 12.07s WALL ( 1717 calls) cegterg:over : 2.13s CPU 1.87s WALL ( 1267 calls) cegterg:upda : 0.44s CPU 0.75s WALL ( 1267 calls) cegterg:last : 0.17s CPU 0.36s WALL ( 495 calls) Called by h_psi: h_psi:vloc : 39.85s CPU 40.58s WALL ( 1807 calls) h_psi:vnl : 3.69s CPU 3.81s WALL ( 1807 calls) add_vuspsi : 1.57s CPU 1.95s WALL ( 1807 calls) General routines calbec : 2.87s CPU 2.44s WALL ( 2302 calls) fft : 0.10s CPU 0.13s WALL ( 335 calls) ffts : 0.03s CPU 0.02s WALL ( 88 calls) fftw : 46.57s CPU 46.91s WALL ( 374660 calls) interpolate : 0.05s CPU 0.05s WALL ( 88 calls) Parallel routines fft_scatter : 34.10s CPU 30.69s WALL ( 375083 calls) PWSCF : 1m23.05s CPU 1m25.79s WALL This run was terminated on: 16:47:58 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=