Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:25 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 21 6 2063 902 136 Max 38 22 7 2074 924 143 Sum 2717 1573 447 149003 65839 10027 bravais-lattice index = 14 lattice parameter (alat) = 9.9759 a.u. unit-cell volume = 1512.4579 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.975863 celldm(2)= 1.058344 celldm(3)= 1.439477 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 1.058344 0.000000 ) a(3) = ( 0.000000 0.000000 1.439477 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.944872 -0.000000 ) b(3) = ( 0.000000 0.000000 0.694697 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Y 11.00 88.90590 Y( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7197386 ) 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 ) ( -0.5291722 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7197386 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.5291722 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7197386 ) 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 ) ( -0.5291722 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7197386 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5291722 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2315656), wk = 0.0416667 k( 3) = ( 0.0000000 0.2362180 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2362180 0.2315656), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4724360 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4724360 0.2315656), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2315656), wk = 0.0833333 k( 9) = ( 0.2500000 0.2362180 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2362180 0.2315656), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4724360 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4724360 0.2315656), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2315656), wk = 0.0416667 k( 15) = ( -0.5000000 0.2362180 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2362180 0.2315656), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4724360 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4724360 0.2315656), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 149003 G-vectors FFT dimensions: ( 60, 64, 90) Smooth grid: 65839 G-vectors FFT dimensions: ( 45, 48, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 248, 140) NL pseudopotentials 0.58 Mb ( 124, 304) Each V/rho on FFT grid 0.12 Mb ( 7680) Each G-vector array 0.02 Mb ( 2074) G-vector shells 0.01 Mb ( 1056) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.12 Mb ( 248, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.30 Mb ( 304, 2, 140) Arrays for rho mixing 0.94 Mb ( 7680, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 115.98371, renormalised to 116.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 45.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 14.3 secs total energy = -721.51726406 Ry Harris-Foulkes estimate = -722.73530845 Ry estimated scf accuracy < 1.74558068 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 4.4 total cpu time spent up to now is 28.8 secs total energy = -721.18020821 Ry Harris-Foulkes estimate = -723.98791985 Ry estimated scf accuracy < 8.71448106 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 4.6 total cpu time spent up to now is 42.1 secs total energy = -721.91880537 Ry Harris-Foulkes estimate = -723.06212046 Ry estimated scf accuracy < 6.35261761 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 1.4 total cpu time spent up to now is 49.4 secs total energy = -722.44225800 Ry Harris-Foulkes estimate = -722.48458499 Ry estimated scf accuracy < 0.31031162 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 4.1 total cpu time spent up to now is 61.7 secs total energy = -722.51595223 Ry Harris-Foulkes estimate = -722.55188037 Ry estimated scf accuracy < 0.19613283 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 1.1 total cpu time spent up to now is 68.9 secs total energy = -722.53012015 Ry Harris-Foulkes estimate = -722.53355623 Ry estimated scf accuracy < 0.02430668 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-05, avg # of iterations = 3.8 total cpu time spent up to now is 80.1 secs total energy = -722.53501703 Ry Harris-Foulkes estimate = -722.53507703 Ry estimated scf accuracy < 0.00022342 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-07, avg # of iterations = 6.8 total cpu time spent up to now is 100.9 secs total energy = -722.53535483 Ry Harris-Foulkes estimate = -722.53538452 Ry estimated scf accuracy < 0.00043387 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-07, avg # of iterations = 2.7 total cpu time spent up to now is 109.4 secs total energy = -722.53533040 Ry Harris-Foulkes estimate = -722.53536203 Ry estimated scf accuracy < 0.00021537 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-07, avg # of iterations = 1.9 total cpu time spent up to now is 117.4 secs total energy = -722.53535711 Ry Harris-Foulkes estimate = -722.53536301 Ry estimated scf accuracy < 0.00008679 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-08, avg # of iterations = 1.0 total cpu time spent up to now is 124.3 secs total energy = -722.53535506 Ry Harris-Foulkes estimate = -722.53535937 Ry estimated scf accuracy < 0.00004353 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-08, avg # of iterations = 1.1 total cpu time spent up to now is 131.4 secs total energy = -722.53535209 Ry Harris-Foulkes estimate = -722.53535610 Ry estimated scf accuracy < 0.00002021 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-08, avg # of iterations = 2.7 total cpu time spent up to now is 139.9 secs total energy = -722.53535373 Ry Harris-Foulkes estimate = -722.53535391 Ry estimated scf accuracy < 0.00000082 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-10, avg # of iterations = 4.0 total cpu time spent up to now is 153.6 secs total energy = -722.53535426 Ry Harris-Foulkes estimate = -722.53535426 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-11, avg # of iterations = 4.0 total cpu time spent up to now is 168.2 secs total energy = -722.53535425 Ry Harris-Foulkes estimate = -722.53535427 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-11, avg # of iterations = 3.4 total cpu time spent up to now is 178.9 secs total energy = -722.53535425 Ry Harris-Foulkes estimate = -722.53535426 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-11, avg # of iterations = 1.2 total cpu time spent up to now is 186.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8225 PWs) bands (ev): -34.6304 -34.6304 -34.6207 -34.6207 -34.6006 -34.6006 -34.5926 -34.5926 -15.8809 -15.8809 -15.8616 -15.8616 -15.7348 -15.7348 -15.6256 -15.6256 -14.7408 -14.7408 -14.6524 -14.6524 -14.5021 -14.5021 -14.3652 -14.3652 -14.3091 -14.3091 -14.2550 -14.2550 -14.1584 -14.1584 -14.1490 -14.1490 -11.4281 -11.4281 -10.9152 -10.9152 -10.5438 -10.5438 -10.5425 -10.5425 -10.3875 -10.3875 -10.1380 -10.1380 -10.1009 -10.1009 -10.0536 -10.0536 -9.9176 -9.9176 -9.8260 -9.8260 -9.6929 -9.6929 -9.6730 -9.6730 2.2415 2.2415 2.2504 2.2504 2.2842 2.2842 2.5727 2.5727 2.6332 2.6332 3.0109 3.0109 3.0455 3.0455 3.1968 3.1968 3.2826 3.2826 3.3447 3.3447 3.3558 3.3558 3.5621 3.5621 3.6059 3.6059 3.7260 3.7260 3.7465 3.7465 3.8088 3.8088 4.0449 4.0449 4.0522 4.0522 4.1341 4.1341 4.2917 4.2917 4.3975 4.3975 4.4081 4.4081 4.6248 4.6248 4.7554 4.7554 4.8198 4.8198 4.8621 4.8621 4.8747 4.8747 4.9928 4.9928 5.2229 5.2229 5.4867 5.4867 5.5769 5.5769 5.5814 5.5814 5.6188 5.6188 5.6484 5.6484 5.6543 5.6543 5.7166 5.7166 11.1904 11.1904 11.5015 11.5015 11.7875 11.7875 12.0225 12.0225 12.1643 12.1644 12.2529 12.2529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2316 ( 8238 PWs) bands (ev): -34.6279 -34.6279 -34.6231 -34.6231 -34.5986 -34.5986 -34.5946 -34.5946 -15.8758 -15.8758 -15.8659 -15.8659 -15.7056 -15.7056 -15.6508 -15.6508 -14.7207 -14.7207 -14.6760 -14.6760 -14.4576 -14.4576 -14.3614 -14.3614 -14.3360 -14.3360 -14.2901 -14.2901 -14.1576 -14.1576 -14.1525 -14.1525 -11.3031 -11.3031 -11.0502 -11.0502 -10.5497 -10.5497 -10.5471 -10.5471 -10.3177 -10.3177 -10.1652 -10.1652 -10.1112 -10.1112 -10.0882 -10.0882 -9.8658 -9.8658 -9.8325 -9.8325 -9.6920 -9.6920 -9.6831 -9.6831 2.2342 2.2342 2.3668 2.3668 2.5715 2.5715 2.6229 2.6229 2.6500 2.6500 2.8147 2.8147 3.0368 3.0368 3.0729 3.0729 3.1307 3.1307 3.1784 3.1784 3.3740 3.3740 3.4126 3.4126 3.5685 3.5685 3.6893 3.6893 3.8384 3.8384 3.8665 3.8665 3.9683 3.9683 4.0951 4.0951 4.1936 4.1936 4.2223 4.2223 4.3437 4.3437 4.5355 4.5355 4.7156 4.7156 4.8622 4.8622 4.8782 4.8782 4.9805 4.9805 5.0295 5.0295 5.1400 5.1400 5.2795 5.2795 5.3330 5.3330 5.4863 5.4863 5.5046 5.5046 5.5203 5.5203 5.5922 5.5922 5.6190 5.6190 5.6351 5.6351 11.4119 11.4119 11.6262 11.6262 11.7720 11.7720 11.8941 11.8941 12.0702 12.0702 12.1400 12.1400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.9169 0.9169 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2362-0.0000 ( 8217 PWs) bands (ev): -34.6260 -34.6260 -34.6165 -34.6165 -34.6049 -34.6049 -34.5967 -34.5967 -15.8539 -15.8539 -15.8361 -15.8361 -15.7506 -15.7506 -15.6657 -15.6657 -14.6963 -14.6963 -14.6083 -14.6083 -14.4972 -14.4972 -14.4275 -14.4275 -14.3154 -14.3154 -14.2878 -14.2878 -14.2326 -14.2326 -14.2053 -14.2053 -11.1884 -11.1884 -10.7343 -10.7343 -10.4553 -10.4553 -10.4155 -10.4155 -10.3551 -10.3551 -10.1877 -10.1877 -10.1222 -10.1222 -10.0821 -10.0821 -10.0546 -10.0546 -9.8918 -9.8918 -9.7947 -9.7947 -9.7685 -9.7685 2.2615 2.2615 2.4758 2.4758 2.5211 2.5211 2.5776 2.5776 2.6547 2.6547 2.7857 2.7857 2.9527 2.9527 2.9701 2.9701 3.0647 3.0647 3.2146 3.2146 3.4605 3.4605 3.4656 3.4656 3.4835 3.4835 3.6450 3.6450 3.7694 3.7694 3.8576 3.8576 4.0660 4.0660 4.1371 4.1371 4.1562 4.1562 4.2375 4.2375 4.5792 4.5792 4.5960 4.5960 4.6693 4.6693 4.7042 4.7042 4.8755 4.8755 4.9081 4.9081 4.9783 4.9783 5.0207 5.0207 5.1604 5.1604 5.2989 5.2989 5.4507 5.4507 5.4858 5.4858 5.5183 5.5183 5.5965 5.5965 5.6184 5.6184 5.6910 5.6910 11.2604 11.2604 11.6829 11.6829 11.9875 11.9875 12.0627 12.0627 12.1753 12.1753 12.2396 12.2396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9927 0.9927 0.0019 0.0019 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2362 0.2316 ( 8212 PWs) bands (ev): -34.6236 -34.6236 -34.6189 -34.6189 -34.6029 -34.6029 -34.5988 -34.5988 -15.8490 -15.8490 -15.8399 -15.8399 -15.7276 -15.7276 -15.6850 -15.6850 -14.6753 -14.6753 -14.6305 -14.6305 -14.4617 -14.4617 -14.4154 -14.4154 -14.3357 -14.3357 -14.3181 -14.3181 -14.2335 -14.2335 -14.2172 -14.2172 -11.0811 -11.0811 -10.8585 -10.8585 -10.4530 -10.4530 -10.4376 -10.4376 -10.2978 -10.2978 -10.1975 -10.1975 -10.1382 -10.1382 -10.0873 -10.0873 -9.9910 -9.9910 -9.9190 -9.9190 -9.7954 -9.7954 -9.7827 -9.7827 2.3564 2.3564 2.3838 2.3838 2.5428 2.5428 2.6361 2.6361 2.7824 2.7824 2.8130 2.8130 2.8579 2.8579 2.9711 2.9711 3.1046 3.1046 3.1675 3.1675 3.2161 3.2161 3.4071 3.4071 3.4603 3.4603 3.6166 3.6166 3.7595 3.7595 3.8787 3.8787 4.0950 4.0950 4.2012 4.2012 4.2906 4.2906 4.4427 4.4427 4.4767 4.4767 4.5795 4.5795 4.6177 4.6177 4.7683 4.7683 4.8621 4.8621 4.8725 4.8725 4.9467 4.9467 5.0431 5.0431 5.2700 5.2700 5.3373 5.3373 5.4122 5.4122 5.4742 5.4742 5.5141 5.5141 5.5422 5.5422 5.5671 5.5671 5.6085 5.6085 11.4834 11.4834 11.8085 11.8085 11.9133 11.9133 11.9709 11.9709 12.0098 12.0098 12.0989 12.0989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.8897 0.8897 0.0317 0.0317 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4724 0.0000 ( 8196 PWs) bands (ev): -34.6154 -34.6154 -34.6154 -34.6154 -34.6066 -34.6066 -34.6066 -34.6066 -15.7980 -15.7980 -15.7980 -15.7980 -15.7572 -15.7572 -15.7572 -15.7572 -14.5819 -14.5819 -14.5819 -14.5819 -14.4911 -14.4911 -14.4911 -14.4911 -14.3707 -14.3707 -14.3707 -14.3707 -14.2569 -14.2569 -14.2569 -14.2569 -10.6723 -10.6723 -10.6723 -10.6723 -10.4095 -10.4095 -10.4095 -10.4095 -10.2671 -10.2671 -10.2671 -10.2671 -10.0847 -10.0847 -10.0847 -10.0847 -10.0587 -10.0587 -10.0587 -10.0587 -9.9518 -9.9518 -9.9518 -9.9518 2.4098 2.4098 2.4098 2.4098 2.5357 2.5357 2.5357 2.5357 2.8070 2.8070 2.8070 2.8070 2.8254 2.8254 2.8254 2.8254 3.2083 3.2083 3.2083 3.2083 3.3836 3.3836 3.3836 3.3836 3.6229 3.6229 3.6229 3.6229 3.7340 3.7340 3.7340 3.7340 4.1245 4.1245 4.1245 4.1245 4.3217 4.3217 4.3217 4.3217 4.3737 4.3737 4.3737 4.3737 4.5403 4.5403 4.5403 4.5403 4.8917 4.8917 4.8917 4.8917 5.1030 5.1030 5.1030 5.1030 5.1927 5.1927 5.1927 5.1927 5.5124 5.5124 5.5124 5.5124 5.5398 5.5398 5.5398 5.5398 5.5807 5.5807 5.5807 5.5807 11.5582 11.5582 11.5582 11.5582 12.1634 12.1634 12.1634 12.1634 12.3483 12.3483 12.3483 12.3483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4724 0.2316 ( 8222 PWs) bands (ev): -34.6132 -34.6132 -34.6132 -34.6132 -34.6088 -34.6088 -34.6088 -34.6088 -15.7918 -15.7918 -15.7817 -15.7817 -15.7708 -15.7708 -15.7617 -15.7617 -14.5706 -14.5706 -14.5419 -14.5419 -14.5183 -14.5183 -14.5023 -14.5023 -14.3533 -14.3533 -14.3462 -14.3462 -14.2947 -14.2947 -14.2883 -14.2883 -10.6194 -10.6194 -10.6129 -10.6129 -10.4942 -10.4942 -10.4916 -10.4916 -10.2063 -10.2063 -10.1915 -10.1915 -10.1260 -10.1260 -10.1096 -10.1096 -10.0453 -10.0453 -10.0189 -10.0189 -9.9888 -9.9888 -9.9742 -9.9742 2.3828 2.3828 2.3841 2.3841 2.4666 2.4666 2.4742 2.4742 2.6919 2.6919 2.6985 2.6985 2.9938 2.9938 3.0041 3.0041 3.2995 3.2995 3.3006 3.3006 3.4461 3.4461 3.4522 3.4522 3.6324 3.6324 3.6409 3.6409 3.7895 3.7895 3.7913 3.7913 4.0187 4.0187 4.0209 4.0209 4.0551 4.0551 4.0586 4.0586 4.5002 4.5002 4.5084 4.5084 4.6887 4.6887 4.6939 4.6939 4.8329 4.8329 4.8375 4.8375 4.9811 4.9811 4.9834 4.9834 5.3636 5.3636 5.3713 5.3713 5.4241 5.4241 5.4265 5.4265 5.5313 5.5313 5.5361 5.5361 5.5620 5.5620 5.5724 5.5724 11.6838 11.6838 11.7103 11.7103 11.9830 11.9831 12.0473 12.0473 12.1991 12.1991 12.2120 12.2123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5388 0.5388 0.3987 0.3987 0.0135 0.0135 0.0113 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 8248 PWs) bands (ev): -34.6267 -34.6267 -34.6182 -34.6182 -34.6032 -34.6032 -34.5959 -34.5959 -15.8811 -15.8811 -15.8178 -15.8178 -15.7540 -15.7540 -15.6611 -15.6611 -14.7363 -14.7363 -14.5906 -14.5906 -14.5076 -14.5076 -14.4118 -14.4118 -14.3225 -14.3225 -14.2881 -14.2881 -14.2642 -14.2642 -14.1723 -14.1723 -11.1941 -11.1941 -10.7770 -10.7770 -10.4723 -10.4723 -10.4436 -10.4436 -10.3525 -10.3525 -10.1776 -10.1776 -10.0973 -10.0973 -10.0643 -10.0643 -9.9484 -9.9484 -9.8629 -9.8629 -9.8064 -9.8064 -9.7623 -9.7623 2.2546 2.2546 2.2656 2.2656 2.3934 2.3934 2.4323 2.4323 2.5015 2.5015 2.7350 2.7350 2.8108 2.8108 3.1146 3.1146 3.2216 3.2216 3.3060 3.3060 3.4210 3.4210 3.5016 3.5016 3.5105 3.5105 3.6503 3.6503 3.8084 3.8084 3.9031 3.9031 3.9093 3.9093 4.0723 4.0723 4.3582 4.3582 4.4267 4.4267 4.5671 4.5671 4.5791 4.5791 4.6120 4.6120 4.6990 4.6990 4.8650 4.8650 4.9572 4.9572 4.9864 4.9864 5.0198 5.0198 5.2527 5.2527 5.4261 5.4261 5.4298 5.4298 5.5502 5.5502 5.5865 5.5865 5.5991 5.5991 5.6288 5.6288 5.6534 5.6534 11.0822 11.0822 11.2469 11.2469 11.6732 11.6732 12.0739 12.0739 12.1110 12.1110 12.3722 12.3722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0116 0.0116 0.0089 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2316 ( 8224 PWs) bands (ev): -34.6244 -34.6244 -34.6201 -34.6201 -34.6015 -34.6015 -34.5978 -34.5978 -15.8801 -15.8801 -15.8178 -15.8178 -15.7355 -15.7355 -15.6755 -15.6755 -14.7290 -14.7290 -14.6024 -14.6024 -14.4738 -14.4738 -14.3974 -14.3974 -14.3347 -14.3347 -14.3074 -14.3074 -14.2934 -14.2934 -14.1717 -14.1717 -11.0926 -11.0926 -10.8815 -10.8815 -10.4771 -10.4771 -10.4520 -10.4520 -10.3026 -10.3026 -10.1821 -10.1821 -10.1292 -10.1292 -10.0951 -10.0951 -9.9034 -9.9034 -9.8638 -9.8638 -9.7996 -9.7996 -9.7685 -9.7685 2.1705 2.1705 2.3105 2.3105 2.3281 2.3281 2.4225 2.4225 2.6745 2.6745 2.6990 2.6990 2.9221 2.9221 3.0076 3.0076 3.2398 3.2398 3.3131 3.3131 3.3804 3.3804 3.4995 3.4995 3.5913 3.5913 3.6956 3.6956 3.8245 3.8245 3.9166 3.9166 3.9811 3.9811 4.0460 4.0460 4.2261 4.2261 4.2857 4.2857 4.3368 4.3368 4.5706 4.5706 4.7149 4.7149 4.8249 4.8249 4.8971 4.8971 4.9863 4.9863 5.0295 5.0295 5.0510 5.0510 5.3218 5.3218 5.3372 5.3372 5.4631 5.4631 5.5062 5.5062 5.5180 5.5180 5.6109 5.6109 5.6187 5.6187 5.6704 5.6704 11.2452 11.2452 11.3127 11.3127 11.6481 11.6481 11.8385 11.8385 12.0488 12.0488 12.1996 12.1996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9619 0.9619 0.8901 0.8901 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2362-0.0000 ( 8246 PWs) bands (ev): -34.6233 -34.6233 -34.6151 -34.6151 -34.6064 -34.6064 -34.5990 -34.5990 -15.8623 -15.8623 -15.8163 -15.8163 -15.7717 -15.7717 -15.7028 -15.7028 -14.7024 -14.7024 -14.6043 -14.6043 -14.5221 -14.5221 -14.4506 -14.4506 -14.3549 -14.3549 -14.2946 -14.2946 -14.2225 -14.2225 -14.1632 -14.1632 -11.0259 -11.0259 -10.6553 -10.6553 -10.3849 -10.3849 -10.3489 -10.3489 -10.3286 -10.3286 -10.2183 -10.2183 -10.1589 -10.1589 -10.0803 -10.0803 -10.0590 -10.0590 -9.9476 -9.9476 -9.8494 -9.8494 -9.8151 -9.8151 2.2465 2.2465 2.3374 2.3374 2.4686 2.4686 2.4725 2.4725 2.6967 2.6967 2.7406 2.7406 2.9252 2.9252 2.9675 2.9675 3.1110 3.1110 3.1424 3.1424 3.3526 3.3526 3.4084 3.4084 3.4265 3.4265 3.4770 3.4770 3.6326 3.6326 3.8641 3.8641 4.1748 4.1748 4.1794 4.1794 4.3653 4.3653 4.3788 4.3788 4.5208 4.5208 4.5779 4.5779 4.6783 4.6783 4.7728 4.7728 4.8364 4.8364 4.9362 4.9362 4.9974 4.9974 5.1432 5.1432 5.1589 5.1589 5.2911 5.2911 5.3065 5.3065 5.5164 5.5164 5.5390 5.5390 5.5834 5.5834 5.6100 5.6100 5.6548 5.6548 11.2615 11.2615 11.4944 11.4944 11.8765 11.8765 11.9897 11.9897 12.2238 12.2238 12.3914 12.3914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9959 0.9873 0.9873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2362 0.2316 ( 8230 PWs) bands (ev): -34.6211 -34.6211 -34.6169 -34.6169 -34.6048 -34.6048 -34.6010 -34.6010 -15.8610 -15.8610 -15.8163 -15.8163 -15.7571 -15.7571 -15.7135 -15.7135 -14.6931 -14.6931 -14.6124 -14.6124 -14.4980 -14.4980 -14.4539 -14.4539 -14.3514 -14.3514 -14.3114 -14.3114 -14.2361 -14.2361 -14.1742 -14.1742 -10.9361 -10.9361 -10.7517 -10.7517 -10.3925 -10.3925 -10.3618 -10.3618 -10.2859 -10.2859 -10.2100 -10.2100 -10.1602 -10.1602 -10.0951 -10.0951 -10.0233 -10.0233 -9.9697 -9.9697 -9.8497 -9.8497 -9.8261 -9.8261 2.2595 2.2595 2.3105 2.3105 2.4566 2.4566 2.5419 2.5419 2.6751 2.6751 2.7450 2.7450 2.8326 2.8326 2.9797 2.9797 3.1601 3.1601 3.2095 3.2095 3.2577 3.2577 3.2871 3.2871 3.5305 3.5305 3.6529 3.6529 3.7245 3.7245 3.8745 3.8745 4.0303 4.0303 4.1649 4.1649 4.2742 4.2742 4.4085 4.4085 4.5266 4.5266 4.5623 4.5623 4.6308 4.6308 4.7322 4.7322 4.8683 4.8683 4.9394 4.9394 5.0490 5.0490 5.0739 5.0739 5.2631 5.2631 5.3390 5.3390 5.4004 5.4004 5.4728 5.4728 5.5114 5.5114 5.5208 5.5208 5.5685 5.5685 5.6413 5.6413 11.4392 11.4392 11.5651 11.5651 11.8233 11.8233 11.8820 11.8820 12.1290 12.1290 12.2375 12.2375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.8768 0.8768 0.0723 0.0723 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4724 0.0000 ( 8222 PWs) bands (ev): -34.6153 -34.6153 -34.6153 -34.6153 -34.6065 -34.6065 -34.6065 -34.6065 -15.8122 -15.8122 -15.8122 -15.8122 -15.7843 -15.7843 -15.7843 -15.7843 -14.6184 -14.6184 -14.6184 -14.6184 -14.5570 -14.5570 -14.5570 -14.5570 -14.2890 -14.2890 -14.2890 -14.2890 -14.2030 -14.2030 -14.2030 -14.2030 -10.6225 -10.6225 -10.6225 -10.6225 -10.3967 -10.3967 -10.3967 -10.3967 -10.2825 -10.2825 -10.2825 -10.2825 -10.0955 -10.0955 -10.0955 -10.0955 -10.0341 -10.0341 -10.0341 -10.0341 -9.9614 -9.9614 -9.9614 -9.9614 2.2352 2.2352 2.2352 2.2352 2.5428 2.5428 2.5428 2.5428 2.8364 2.8364 2.8364 2.8364 2.9183 2.9183 2.9183 2.9183 3.1317 3.1317 3.1317 3.1317 3.2970 3.2970 3.2970 3.2970 3.6263 3.6263 3.6263 3.6263 3.6446 3.6446 3.6446 3.6446 4.0317 4.0317 4.0317 4.0317 4.2285 4.2285 4.2285 4.2285 4.5187 4.5187 4.5187 4.5187 4.6435 4.6435 4.6435 4.6435 4.8898 4.8898 4.8898 4.8898 5.0725 5.0725 5.0725 5.0725 5.3047 5.3047 5.3047 5.3047 5.4089 5.4089 5.4089 5.4089 5.5468 5.5468 5.5468 5.5468 5.6233 5.6233 5.6233 5.6233 11.5821 11.5821 11.5821 11.5821 12.1082 12.1083 12.1083 12.1083 12.3752 12.3753 12.3753 12.3754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9889 0.9889 0.9889 0.9889 0.0401 0.0401 0.0401 0.0401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4724 0.2316 ( 8210 PWs) bands (ev): -34.6131 -34.6131 -34.6131 -34.6131 -34.6087 -34.6087 -34.6087 -34.6087 -15.8093 -15.8093 -15.8003 -15.8003 -15.7911 -15.7911 -15.7870 -15.7870 -14.6083 -14.6083 -14.5943 -14.5943 -14.5733 -14.5733 -14.5632 -14.5632 -14.2755 -14.2755 -14.2740 -14.2740 -14.2315 -14.2315 -14.2303 -14.2303 -10.5759 -10.5759 -10.5740 -10.5740 -10.4654 -10.4654 -10.4654 -10.4654 -10.2101 -10.2101 -10.2063 -10.2063 -10.1170 -10.1170 -10.1158 -10.1158 -10.0348 -10.0348 -10.0283 -10.0283 -9.9967 -9.9967 -9.9867 -9.9867 2.3205 2.3205 2.3237 2.3237 2.4974 2.4974 2.5041 2.5041 2.6546 2.6546 2.6560 2.6560 2.9139 2.9139 2.9210 2.9210 3.2436 3.2436 3.2454 3.2454 3.3804 3.3804 3.3805 3.3805 3.6214 3.6214 3.6229 3.6229 3.7473 3.7473 3.7500 3.7500 3.9465 3.9465 3.9497 3.9497 4.1413 4.1413 4.1426 4.1426 4.5059 4.5059 4.5098 4.5098 4.6584 4.6584 4.6596 4.6596 4.9126 4.9126 4.9181 4.9181 5.0994 5.0994 5.1011 5.1011 5.2782 5.2782 5.2808 5.2808 5.4353 5.4353 5.4395 5.4395 5.5431 5.5431 5.5475 5.5475 5.5636 5.5636 5.5709 5.5709 11.7333 11.7333 11.7427 11.7427 12.0780 12.0780 12.0918 12.0918 12.2015 12.2015 12.2276 12.2276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.9980 0.9980 0.0060 0.0060 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 8274 PWs) bands (ev): -34.6189 -34.6189 -34.6189 -34.6189 -34.6029 -34.6029 -34.6029 -34.6029 -15.8321 -15.8321 -15.8321 -15.8321 -15.7310 -15.7310 -15.7310 -15.7310 -14.6400 -14.6400 -14.6400 -14.6400 -14.4855 -14.4855 -14.4855 -14.4855 -14.3163 -14.3163 -14.3163 -14.3163 -14.2807 -14.2807 -14.2807 -14.2807 -10.7747 -10.7747 -10.7747 -10.7747 -10.3687 -10.3687 -10.3687 -10.3687 -10.2655 -10.2655 -10.2655 -10.2655 -10.0836 -10.0836 -10.0836 -10.0836 -9.9507 -9.9507 -9.9507 -9.9507 -9.9097 -9.9097 -9.9097 -9.9097 2.1971 2.1971 2.1971 2.1971 2.4138 2.4138 2.4138 2.4138 2.4512 2.4512 2.4512 2.4512 2.9537 2.9537 2.9537 2.9537 3.2345 3.2345 3.2345 3.2345 3.2602 3.2602 3.2602 3.2602 3.6421 3.6421 3.6421 3.6421 3.9338 3.9338 3.9338 3.9338 4.0588 4.0588 4.0588 4.0588 4.3839 4.3839 4.3839 4.3839 4.4008 4.4008 4.4008 4.4008 4.8776 4.8776 4.8776 4.8776 5.0621 5.0621 5.0621 5.0621 5.1833 5.1833 5.1833 5.1833 5.2148 5.2148 5.2148 5.2148 5.3579 5.3579 5.3579 5.3579 5.5723 5.5723 5.5723 5.5723 5.6079 5.6079 5.6079 5.6079 11.0608 11.0608 11.0608 11.0608 11.7050 11.7050 11.7050 11.7050 12.3336 12.3336 12.3336 12.3336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6392 0.6392 0.6392 0.6392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2316 ( 8232 PWs) bands (ev): -34.6180 -34.6180 -34.6180 -34.6180 -34.6038 -34.6038 -34.6038 -34.6038 -15.8311 -15.8311 -15.8279 -15.8279 -15.7325 -15.7325 -15.7295 -15.7295 -14.6427 -14.6427 -14.6366 -14.6366 -14.4661 -14.4661 -14.4648 -14.4648 -14.3309 -14.3309 -14.3278 -14.3278 -14.2958 -14.2958 -14.2936 -14.2936 -10.7480 -10.7480 -10.7455 -10.7455 -10.4125 -10.4125 -10.4069 -10.4069 -10.2386 -10.2386 -10.2383 -10.2383 -10.1231 -10.1231 -10.1068 -10.1068 -9.9478 -9.9478 -9.9367 -9.9367 -9.8969 -9.8969 -9.8951 -9.8951 2.0877 2.0877 2.0895 2.0895 2.2246 2.2246 2.2275 2.2275 2.8167 2.8167 2.8170 2.8170 3.0334 3.0334 3.0407 3.0407 3.0725 3.0725 3.0777 3.0777 3.4064 3.4064 3.4115 3.4115 3.5846 3.5846 3.5887 3.5887 3.8584 3.8584 3.8611 3.8611 4.1322 4.1322 4.1380 4.1380 4.3640 4.3640 4.3649 4.3649 4.5400 4.5400 4.5407 4.5407 4.6968 4.6968 4.7032 4.7032 4.8480 4.8480 4.8542 4.8542 5.0717 5.0717 5.0791 5.0791 5.3765 5.3765 5.3795 5.3795 5.4904 5.4904 5.4944 5.4944 5.5432 5.5432 5.5476 5.5476 5.6373 5.6373 5.6397 5.6397 11.0976 11.0976 11.0995 11.0995 11.5866 11.5866 11.6069 11.6069 12.2992 12.2992 12.3484 12.3484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3111 0.3111 0.2663 0.2663 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2362 0.0000 ( 8246 PWs) bands (ev): -34.6173 -34.6173 -34.6173 -34.6173 -34.6044 -34.6044 -34.6044 -34.6044 -15.8355 -15.8355 -15.8355 -15.8355 -15.7650 -15.7650 -15.7650 -15.7650 -14.6671 -14.6671 -14.6671 -14.6671 -14.5083 -14.5083 -14.5083 -14.5083 -14.3126 -14.3126 -14.3126 -14.3126 -14.1905 -14.1905 -14.1905 -14.1905 -10.6893 -10.6893 -10.6893 -10.6893 -10.3642 -10.3642 -10.3642 -10.3642 -10.2806 -10.2806 -10.2806 -10.2806 -10.0877 -10.0877 -10.0877 -10.0877 -9.9958 -9.9958 -9.9958 -9.9958 -9.9292 -9.9292 -9.9292 -9.9292 2.1741 2.1741 2.1741 2.1741 2.5218 2.5218 2.5218 2.5218 2.6223 2.6223 2.6223 2.6223 2.8529 2.8529 2.8529 2.8529 3.1740 3.1740 3.1740 3.1740 3.2766 3.2766 3.2766 3.2766 3.4661 3.4661 3.4661 3.4661 3.6541 3.6541 3.6541 3.6541 4.2953 4.2953 4.2953 4.2953 4.3541 4.3541 4.3541 4.3541 4.5911 4.5911 4.5911 4.5911 4.8210 4.8210 4.8210 4.8210 4.8567 4.8567 4.8567 4.8567 5.0846 5.0846 5.0846 5.0846 5.3147 5.3147 5.3147 5.3147 5.3288 5.3288 5.3288 5.3288 5.5313 5.5313 5.5313 5.5313 5.6271 5.6271 5.6271 5.6271 11.3241 11.3241 11.3241 11.3241 11.8546 11.8546 11.8546 11.8546 12.4158 12.4158 12.4158 12.4158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9770 0.9770 0.9770 0.9770 0.9379 0.9379 0.9379 0.9379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2362 0.2316 ( 8234 PWs) bands (ev): -34.6161 -34.6161 -34.6161 -34.6161 -34.6056 -34.6056 -34.6056 -34.6056 -15.8350 -15.8350 -15.8319 -15.8319 -15.7657 -15.7657 -15.7628 -15.7628 -14.6659 -14.6659 -14.6640 -14.6640 -14.5031 -14.5031 -14.4987 -14.4987 -14.3205 -14.3205 -14.3116 -14.3116 -14.2050 -14.2050 -14.2027 -14.2027 -10.6632 -10.6632 -10.6600 -10.6600 -10.4097 -10.4097 -10.4007 -10.4007 -10.2314 -10.2314 -10.2290 -10.2290 -10.1330 -10.1330 -10.1125 -10.1125 -9.9917 -9.9917 -9.9711 -9.9711 -9.9433 -9.9433 -9.9393 -9.9393 2.1595 2.1595 2.1620 2.1620 2.3869 2.3869 2.3908 2.3908 2.7737 2.7737 2.7809 2.7809 2.9193 2.9193 2.9250 2.9250 3.1475 3.1475 3.1476 3.1476 3.2552 3.2552 3.2584 3.2584 3.4614 3.4614 3.4634 3.4634 3.6973 3.6973 3.7007 3.7007 4.2721 4.2721 4.2798 4.2798 4.3629 4.3629 4.3652 4.3652 4.5768 4.5768 4.5792 4.5792 4.6827 4.6827 4.6861 4.6861 4.9289 4.9289 4.9330 4.9330 5.0723 5.0723 5.0734 5.0734 5.2303 5.2303 5.2352 5.2352 5.4409 5.4409 5.4430 5.4430 5.5448 5.5448 5.5483 5.5483 5.6030 5.6030 5.6059 5.6059 11.3744 11.3744 11.3764 11.3764 11.7696 11.7696 11.7835 11.7835 12.3678 12.3678 12.3828 12.3828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0040 0.0040 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4724 0.0000 ( 8216 PWs) bands (ev): -34.6152 -34.6152 -34.6152 -34.6152 -34.6064 -34.6064 -34.6064 -34.6064 -15.8234 -15.8234 -15.8234 -15.8234 -15.8139 -15.8139 -15.8139 -15.8139 -14.6429 -14.6429 -14.6429 -14.6429 -14.5970 -14.5970 -14.5970 -14.5970 -14.2353 -14.2353 -14.2353 -14.2353 -14.1597 -14.1597 -14.1597 -14.1597 -10.5543 -10.5543 -10.5543 -10.5543 -10.4138 -10.4138 -10.4138 -10.4138 -10.2894 -10.2894 -10.2894 -10.2894 -10.1054 -10.1054 -10.1054 -10.1054 -10.0039 -10.0039 -10.0039 -10.0039 -9.9736 -9.9736 -9.9736 -9.9736 2.1176 2.1176 2.1176 2.1176 2.5679 2.5679 2.5679 2.5679 2.9343 2.9343 2.9343 2.9343 2.9882 2.9882 2.9882 2.9882 3.0073 3.0073 3.0073 3.0073 3.0490 3.0490 3.0490 3.0490 3.4014 3.4014 3.4014 3.4014 3.8285 3.8285 3.8285 3.8285 3.9540 3.9540 3.9540 3.9540 4.3264 4.3264 4.3264 4.3264 4.6736 4.6736 4.6736 4.6736 4.7130 4.7130 4.7130 4.7130 4.8787 4.8787 4.8787 4.8787 4.9586 4.9586 4.9586 4.9586 5.3516 5.3516 5.3516 5.3516 5.4332 5.4332 5.4332 5.4332 5.4828 5.4828 5.4828 5.4828 5.6355 5.6355 5.6355 5.6355 11.5698 11.5698 11.5698 11.5698 12.2040 12.2040 12.2040 12.2040 12.2920 12.2920 12.2920 12.2920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7378 0.7378 0.7378 0.7378 0.0070 0.0070 0.0070 0.0070 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4724 0.2316 ( 8208 PWs) bands (ev): -34.6130 -34.6130 -34.6130 -34.6130 -34.6086 -34.6086 -34.6086 -34.6086 -15.8221 -15.8221 -15.8221 -15.8221 -15.8122 -15.8122 -15.8122 -15.8122 -14.6310 -14.6310 -14.6310 -14.6310 -14.6052 -14.6052 -14.6052 -14.6052 -14.2224 -14.2224 -14.2224 -14.2224 -14.1843 -14.1843 -14.1843 -14.1843 -10.5215 -10.5215 -10.5215 -10.5215 -10.4481 -10.4481 -10.4481 -10.4481 -10.2220 -10.2220 -10.2220 -10.2220 -10.1236 -10.1236 -10.1236 -10.1236 -10.0230 -10.0230 -10.0230 -10.0230 -9.9983 -9.9983 -9.9983 -9.9983 2.2443 2.2443 2.2443 2.2443 2.5220 2.5220 2.5220 2.5220 2.7018 2.7018 2.7018 2.7018 2.8622 2.8622 2.8622 2.8622 3.1107 3.1107 3.1107 3.1107 3.2082 3.2082 3.2082 3.2082 3.5260 3.5260 3.5260 3.5260 3.8384 3.8384 3.8384 3.8384 3.9190 3.9190 3.9190 3.9190 4.2183 4.2183 4.2183 4.2183 4.6254 4.6254 4.6254 4.6254 4.6589 4.6589 4.6589 4.6589 5.0512 5.0512 5.0512 5.0512 5.0679 5.0679 5.0679 5.0679 5.2029 5.2029 5.2029 5.2029 5.3837 5.3837 5.3837 5.3837 5.5555 5.5555 5.5555 5.5555 5.5923 5.5923 5.5923 5.5923 11.7295 11.7295 11.7295 11.7295 12.1199 12.1199 12.1199 12.1199 12.3000 12.3000 12.3000 12.3000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2099 0.2099 0.2099 0.2099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3657 ev ! total energy = -722.53535425 Ry Harris-Foulkes estimate = -722.53535426 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -171.28354536 Ry hartree contribution = 143.87070464 Ry xc contribution = -158.67260867 Ry ewald contribution = -536.44893132 Ry smearing contrib. (-TS) = -0.00097355 Ry convergence has been achieved in 17 iterations Writing output data file YO3.save init_run : 4.20s CPU 4.41s WALL ( 1 calls) electrons : 177.55s CPU 179.48s WALL ( 1 calls) Called by init_run: wfcinit : 3.78s CPU 3.89s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 156.64s CPU 158.23s WALL ( 17 calls) sum_band : 19.41s CPU 19.70s WALL ( 17 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.15s CPU 0.14s WALL ( 18 calls) newd : 1.22s CPU 1.23s WALL ( 18 calls) mix_rho : 0.10s CPU 0.11s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.20s WALL ( 630 calls) cegterg : 154.19s CPU 155.65s WALL ( 306 calls) Called by sum_band: sum_band:bec : 1.99s CPU 2.01s WALL ( 306 calls) addusdens : 0.59s CPU 0.60s WALL ( 17 calls) Called by *egterg: h_psi : 83.12s CPU 84.47s WALL ( 1226 calls) s_psi : 7.96s CPU 7.98s WALL ( 1226 calls) g_psi : 0.07s CPU 0.10s WALL ( 902 calls) cdiaghg : 50.33s CPU 50.46s WALL ( 1208 calls) cegterg:over : 6.67s CPU 6.72s WALL ( 902 calls) cegterg:upda : 3.92s CPU 3.89s WALL ( 902 calls) cegterg:last : 1.73s CPU 1.73s WALL ( 315 calls) cdiaghg:chol : 2.09s CPU 2.09s WALL ( 1208 calls) cdiaghg:inve : 1.75s CPU 1.69s WALL ( 1208 calls) cdiaghg:para : 3.40s CPU 3.61s WALL ( 2416 calls) Called by h_psi: h_psi:vloc : 69.19s CPU 70.49s WALL ( 1226 calls) h_psi:vnl : 13.75s CPU 13.79s WALL ( 1226 calls) add_vuspsi : 6.62s CPU 6.62s WALL ( 1226 calls) General routines calbec : 9.91s CPU 9.95s WALL ( 1532 calls) fft : 0.36s CPU 0.38s WALL ( 542 calls) ffts : 0.06s CPU 0.04s WALL ( 140 calls) fftw : 79.03s CPU 80.40s WALL ( 535032 calls) interpolate : 0.15s CPU 0.14s WALL ( 140 calls) Parallel routines fft_scatter : 58.76s CPU 60.04s WALL ( 535714 calls) PWSCF : 3m 9.06s CPU 3m13.39s WALL This run was terminated on: 8:36:39 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=