Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 8:34 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 48 27 8 1990 858 138 Max 50 28 9 1995 878 141 Sum 3503 2005 597 143427 62567 10045 bravais-lattice index = 14 lattice parameter (alat) = 12.7756 a.u. unit-cell volume = 1436.1093 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 5 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 12.775591 celldm(2)= 1.000000 celldm(3)= 0.835080 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.565514 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.565514 0.824739 0.000000 ) a(3) = ( 0.000000 0.000000 0.835080 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.685688 -0.000000 ) b(2) = ( 0.000000 1.212505 -0.000000 ) b(3) = ( 0.000000 0.000000 1.197490 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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. # 4 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 5 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) K 9.00 39.09830 K( 1.00) Al 3.00 26.98150 Al( 1.00) C 4.00 12.01070 C( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) ( -0.4175399 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4175399 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2993726), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5987452), wk = 0.0156250 k( 4) = ( 0.0000000 0.3031262 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.3031262 0.2993726), wk = 0.0625000 k( 6) = ( 0.0000000 0.3031262 -0.5987452), wk = 0.0312500 k( 7) = ( 0.0000000 -0.6062524 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.6062524 0.2993726), wk = 0.0312500 k( 9) = ( 0.0000000 -0.6062524 -0.5987452), wk = 0.0156250 k( 10) = ( 0.2500000 0.1714220 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.1714220 0.2993726), wk = 0.0625000 k( 12) = ( 0.2500000 0.1714220 -0.5987452), wk = 0.0312500 k( 13) = ( 0.2500000 0.4745482 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.4745482 0.2993726), wk = 0.0625000 k( 15) = ( 0.2500000 0.4745482 -0.5987452), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4348304 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4348304 0.2993726), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4348304 -0.5987452), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1317042 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1317042 0.2993726), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1317042 -0.5987452), wk = 0.0312500 k( 22) = ( -0.5000000 -0.3428439 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.3428439 0.2993726), wk = 0.0312500 k( 24) = ( -0.5000000 -0.3428439 -0.5987452), wk = 0.0156250 k( 25) = ( -0.5000000 -0.0397177 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 -0.0397177 0.2993726), wk = 0.0625000 k( 27) = ( -0.5000000 -0.0397177 -0.5987452), wk = 0.0312500 k( 28) = ( -0.5000000 -0.9490963 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.9490963 0.2993726), wk = 0.0312500 k( 30) = ( -0.5000000 -0.9490963 -0.5987452), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 143427 G-vectors FFT dimensions: ( 75, 75, 64) Smooth grid: 62567 G-vectors FFT dimensions: ( 60, 60, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 232, 116) NL pseudopotentials 0.55 Mb ( 116, 312) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.02 Mb ( 1990) G-vector shells 0.01 Mb ( 1019) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.64 Mb ( 232, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.10 Mb ( 312, 2, 116) Arrays for rho mixing 0.69 Mb ( 5625, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 95.95768, renormalised to 96.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 9.2 secs per-process dynamical memory: 80.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 26.0 secs total energy = -480.87140583 Ry Harris-Foulkes estimate = -483.06766303 Ry estimated scf accuracy < 3.08951619 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-03, avg # of iterations = 5.7 total cpu time spent up to now is 48.4 secs total energy = -481.64526855 Ry Harris-Foulkes estimate = -483.31707589 Ry estimated scf accuracy < 3.55331348 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-03, avg # of iterations = 2.8 total cpu time spent up to now is 60.1 secs total energy = -481.94353956 Ry Harris-Foulkes estimate = -482.06619679 Ry estimated scf accuracy < 0.29663542 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-04, avg # of iterations = 5.8 total cpu time spent up to now is 84.6 secs total energy = -482.36303397 Ry Harris-Foulkes estimate = -482.45301739 Ry estimated scf accuracy < 0.28175700 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-04, avg # of iterations = 1.0 total cpu time spent up to now is 94.5 secs total energy = -482.34256667 Ry Harris-Foulkes estimate = -482.37411134 Ry estimated scf accuracy < 0.09713424 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 3.3 total cpu time spent up to now is 110.4 secs total energy = -482.37367743 Ry Harris-Foulkes estimate = -482.37438329 Ry estimated scf accuracy < 0.00147221 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-06, avg # of iterations = 7.5 total cpu time spent up to now is 136.3 secs total energy = -482.37421790 Ry Harris-Foulkes estimate = -482.37429710 Ry estimated scf accuracy < 0.00039023 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-07, avg # of iterations = 1.0 total cpu time spent up to now is 146.2 secs total energy = -482.37418632 Ry Harris-Foulkes estimate = -482.37423961 Ry estimated scf accuracy < 0.00021992 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-07, avg # of iterations = 3.0 total cpu time spent up to now is 160.3 secs total energy = -482.37420032 Ry Harris-Foulkes estimate = -482.37422133 Ry estimated scf accuracy < 0.00006266 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-08, avg # of iterations = 2.0 total cpu time spent up to now is 171.6 secs total energy = -482.37419836 Ry Harris-Foulkes estimate = -482.37420419 Ry estimated scf accuracy < 0.00001745 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 3.0 total cpu time spent up to now is 186.2 secs total energy = -482.37420355 Ry Harris-Foulkes estimate = -482.37420358 Ry estimated scf accuracy < 0.00000015 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-10, avg # of iterations = 4.0 total cpu time spent up to now is 205.1 secs total energy = -482.37420363 Ry Harris-Foulkes estimate = -482.37420371 Ry estimated scf accuracy < 0.00000015 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-10, avg # of iterations = 4.5 total cpu time spent up to now is 222.0 secs total energy = -482.37420367 Ry Harris-Foulkes estimate = -482.37420369 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-11, avg # of iterations = 3.0 total cpu time spent up to now is 234.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7807 PWs) bands (ev): -24.1428 -24.1428 -24.1351 -24.1351 -18.4092 -18.4092 -18.3286 -18.3286 -15.4385 -15.4385 -15.3756 -15.3756 -15.2973 -15.2973 -15.2721 -15.2721 -14.2720 -14.2720 -13.7263 -13.7263 -13.5495 -13.5495 -13.1428 -13.1428 -7.9076 -7.9076 -7.8574 -7.8574 -7.6594 -7.6594 -7.6156 -7.6156 -7.5723 -7.5723 -7.5553 -7.5553 -4.8227 -4.8227 -4.7966 -4.7966 -3.8266 -3.8266 -3.2645 -3.2645 -3.0187 -3.0187 -3.0105 -3.0105 -2.9793 -2.9793 -2.3770 -2.3770 -2.0923 -2.0923 -1.6987 -1.6987 -0.5935 -0.5935 -0.2522 -0.2522 -0.2205 -0.2205 -0.2134 -0.2134 0.9434 0.9434 1.2038 1.2038 1.3809 1.3809 1.5648 1.5648 1.5985 1.5985 1.6070 1.6070 1.6170 1.6170 1.6851 1.6851 1.9026 1.9026 2.2123 2.2123 2.3277 2.3277 2.6763 2.6763 2.9094 2.9094 2.9257 2.9257 3.0277 3.0277 3.1638 3.1638 8.1516 8.1516 8.6332 8.6332 8.7493 8.7493 10.7365 10.7365 11.5638 11.5638 11.7583 11.7583 12.0222 12.0222 12.0752 12.0752 12.1003 12.1003 12.2069 12.2069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2994 ( 7781 PWs) bands (ev): -24.1409 -24.1409 -24.1355 -24.1355 -18.3966 -18.3966 -18.3395 -18.3395 -15.4632 -15.4632 -15.4189 -15.4189 -15.2791 -15.2791 -15.2632 -15.2632 -14.1857 -14.1857 -13.8019 -13.8019 -13.4933 -13.4933 -13.2060 -13.2060 -7.8928 -7.8928 -7.8547 -7.8547 -7.6422 -7.6422 -7.6098 -7.6098 -7.5579 -7.5579 -7.5337 -7.5337 -4.7645 -4.7645 -4.7621 -4.7621 -3.7242 -3.7242 -3.3864 -3.3864 -3.0243 -3.0243 -2.9978 -2.9978 -2.9153 -2.9153 -2.4922 -2.4922 -2.0224 -2.0224 -1.7407 -1.7407 -0.5461 -0.5461 -0.2903 -0.2903 -0.0603 -0.0603 0.1114 0.1114 1.0338 1.0338 1.0356 1.0356 1.4042 1.4042 1.4278 1.4278 1.4652 1.4652 1.5046 1.5046 1.6086 1.6086 1.7065 1.7065 1.9228 1.9228 1.9394 1.9394 2.1228 2.1228 2.3528 2.3528 2.8698 2.8698 2.9589 2.9589 2.9976 2.9976 3.1705 3.1705 8.5704 8.5704 8.6894 8.6894 8.7849 8.7849 10.3914 10.3914 11.7398 11.7398 11.7429 11.7429 11.8208 11.8208 11.9891 11.9891 12.2965 12.2965 12.8529 12.8529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5987 ( 7756 PWs) bands (ev): -24.1374 -24.1374 -24.1374 -24.1374 -18.3673 -18.3673 -18.3673 -18.3673 -15.4680 -15.4680 -15.4680 -15.4680 -15.2644 -15.2644 -15.2644 -15.2644 -13.9888 -13.9888 -13.9888 -13.9888 -13.3531 -13.3531 -13.3531 -13.3531 -7.8653 -7.8653 -7.8653 -7.8653 -7.6139 -7.6139 -7.6139 -7.6139 -7.5277 -7.5277 -7.5277 -7.5277 -4.7116 -4.7116 -4.7116 -4.7116 -3.5671 -3.5671 -3.5671 -3.5671 -3.0104 -3.0104 -3.0104 -3.0104 -2.7286 -2.7286 -2.7286 -2.7286 -1.8673 -1.8673 -1.8673 -1.8673 -0.4204 -0.4204 -0.4204 -0.4204 0.5244 0.5244 0.5244 0.5244 0.8569 0.8569 0.8569 0.8569 1.1172 1.1172 1.1172 1.1172 1.5091 1.5091 1.5091 1.5091 1.5946 1.5946 1.5946 1.5946 1.8030 1.8030 1.8030 1.8030 2.0446 2.0446 2.0446 2.0446 2.8693 2.8693 2.8693 2.8693 3.1191 3.1191 3.1191 3.1191 8.7777 8.7777 8.7777 8.7777 9.4776 9.4776 9.4776 9.4776 11.7412 11.7412 11.7412 11.7412 12.0021 12.0021 12.0021 12.0021 12.8865 12.8865 12.8865 12.8865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3031-0.0000 ( 7811 PWs) bands (ev): -24.1415 -24.1415 -24.1360 -24.1360 -18.3989 -18.3989 -18.3369 -18.3369 -15.4319 -15.4319 -15.3819 -15.3819 -15.3514 -15.3514 -15.2708 -15.2708 -14.2206 -14.2206 -13.7282 -13.7282 -13.5429 -13.5429 -13.1386 -13.1386 -7.8880 -7.8880 -7.8551 -7.8551 -7.6456 -7.6456 -7.6150 -7.6150 -7.5655 -7.5655 -7.5519 -7.5519 -4.8993 -4.8993 -4.8548 -4.8548 -3.8354 -3.8354 -3.2544 -3.2544 -3.0504 -3.0504 -2.9618 -2.9618 -2.8396 -2.8396 -2.6500 -2.6500 -1.8782 -1.8782 -1.7307 -1.7307 -0.5401 -0.5401 -0.2696 -0.2696 -0.1912 -0.1912 -0.1795 -0.1795 0.9152 0.9152 1.1509 1.1509 1.3816 1.3816 1.4115 1.4115 1.4175 1.4175 1.5712 1.5712 1.7502 1.7502 1.8404 1.8404 2.0839 2.0839 2.1679 2.1679 2.3834 2.3834 2.6710 2.6710 2.8284 2.8284 2.8864 2.8864 2.9802 2.9802 3.0908 3.0908 8.3457 8.3457 8.5329 8.5329 9.0394 9.0394 10.6908 10.6908 11.5153 11.5153 11.8086 11.8086 11.8305 11.8305 11.9914 11.9914 12.3533 12.3533 12.5098 12.5098 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3031 0.2994 ( 7812 PWs) bands (ev): -24.1400 -24.1400 -24.1360 -24.1360 -18.3888 -18.3888 -18.3449 -18.3449 -15.4625 -15.4625 -15.4321 -15.4321 -15.3085 -15.3085 -15.2721 -15.2721 -14.1434 -14.1434 -13.7961 -13.7961 -13.4872 -13.4872 -13.2016 -13.2016 -7.8755 -7.8755 -7.8495 -7.8495 -7.6303 -7.6303 -7.6065 -7.6065 -7.5517 -7.5517 -7.5321 -7.5321 -4.8588 -4.8588 -4.8091 -4.8091 -3.7331 -3.7331 -3.3896 -3.3896 -3.0135 -3.0135 -2.9241 -2.9241 -2.8276 -2.8276 -2.6849 -2.6849 -1.8786 -1.8786 -1.7673 -1.7673 -0.5165 -0.5165 -0.2734 -0.2734 -0.0273 -0.0273 0.1081 0.1081 0.9870 0.9870 1.0410 1.0410 1.2175 1.2175 1.2297 1.2297 1.4953 1.4953 1.5784 1.5784 1.6731 1.6731 1.7925 1.7925 1.9936 1.9936 2.0612 2.0612 2.1431 2.1431 2.3496 2.3496 2.8310 2.8310 2.9038 2.9038 2.9372 2.9372 3.1023 3.1023 8.5494 8.5494 8.6105 8.6105 9.2273 9.2273 10.5128 10.5128 11.5148 11.5148 11.6263 11.6263 11.9299 11.9299 12.2099 12.2099 12.4784 12.4784 12.5985 12.5985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3031-0.5987 ( 7822 PWs) bands (ev): -24.1372 -24.1372 -24.1372 -24.1372 -18.3658 -18.3658 -18.3658 -18.3658 -15.4740 -15.4740 -15.4740 -15.4740 -15.2830 -15.2830 -15.2830 -15.2830 -13.9652 -13.9652 -13.9651 -13.9651 -13.3481 -13.3481 -13.3480 -13.3480 -7.8571 -7.8571 -7.8505 -7.8505 -7.6086 -7.6086 -7.6033 -7.6033 -7.5259 -7.5259 -7.5241 -7.5241 -4.7863 -4.7863 -4.7862 -4.7862 -3.5737 -3.5737 -3.5735 -3.5735 -2.9372 -2.9372 -2.9349 -2.9349 -2.7736 -2.7736 -2.7714 -2.7714 -1.8405 -1.8405 -1.8380 -1.8380 -0.4144 -0.4144 -0.4113 -0.4113 0.5131 0.5131 0.5138 0.5138 0.8742 0.8742 0.8751 0.8751 1.0812 1.0812 1.0835 1.0835 1.4041 1.4041 1.4049 1.4049 1.5886 1.5886 1.5916 1.5916 1.9183 1.9183 1.9236 1.9236 2.1063 2.1063 2.1073 2.1073 2.8297 2.8297 2.8302 2.8302 3.0546 3.0546 3.0569 3.0569 8.6869 8.6869 8.6874 8.6874 9.8553 9.8553 9.8557 9.8557 11.5394 11.5394 11.5395 11.5395 12.1501 12.1501 12.1509 12.1509 12.9169 12.9169 12.9174 12.9174 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6063 0.0000 ( 7846 PWs) bands (ev): -24.1393 -24.1393 -24.1378 -24.1378 -18.3840 -18.3840 -18.3498 -18.3498 -15.4230 -15.4230 -15.3907 -15.3907 -15.3907 -15.3907 -15.2820 -15.2820 -14.1695 -14.1695 -13.7321 -13.7321 -13.5375 -13.5375 -13.1333 -13.1333 -7.8653 -7.8653 -7.8579 -7.8579 -7.6263 -7.6263 -7.6179 -7.6179 -7.5584 -7.5584 -7.5501 -7.5501 -4.9695 -4.9695 -4.9087 -4.9087 -3.8438 -3.8438 -3.2447 -3.2447 -3.0619 -3.0619 -2.9268 -2.9268 -2.8480 -2.8480 -2.6432 -2.6432 -1.8507 -1.8507 -1.7493 -1.7493 -0.3824 -0.3824 -0.2688 -0.2688 -0.2390 -0.2390 -0.1650 -0.1650 0.8488 0.8488 1.0960 1.0960 1.3085 1.3085 1.3482 1.3482 1.4386 1.4386 1.5402 1.5402 1.8209 1.8209 2.0141 2.0141 2.1097 2.1097 2.1490 2.1490 2.4702 2.4702 2.6351 2.6351 2.7331 2.7331 2.8478 2.8478 2.9444 2.9444 3.0183 3.0183 8.3558 8.3558 8.4702 8.4702 10.0663 10.0663 10.1272 10.1272 11.1347 11.1347 11.7770 11.7770 11.8943 11.8943 12.1776 12.1776 12.2941 12.2941 12.6742 12.6742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6063 0.2994 ( 7814 PWs) bands (ev): -24.1383 -24.1383 -24.1373 -24.1373 -18.3777 -18.3777 -18.3535 -18.3535 -15.4612 -15.4612 -15.4487 -15.4487 -15.3277 -15.3277 -15.2863 -15.2863 -14.1015 -14.1015 -13.7919 -13.7919 -13.4818 -13.4818 -13.1963 -13.1963 -7.8568 -7.8568 -7.8473 -7.8473 -7.6153 -7.6153 -7.6048 -7.6048 -7.5460 -7.5460 -7.5309 -7.5309 -4.9321 -4.9321 -4.8660 -4.8660 -3.7419 -3.7419 -3.3982 -3.3982 -2.9759 -2.9759 -2.8811 -2.8811 -2.8506 -2.8506 -2.6877 -2.6877 -1.8449 -1.8449 -1.7802 -1.7802 -0.4003 -0.4003 -0.3084 -0.3084 0.0159 0.0159 0.0676 0.0676 0.9500 0.9500 0.9948 0.9948 1.1120 1.1120 1.1361 1.1361 1.5493 1.5493 1.6142 1.6142 1.6469 1.6469 1.9445 1.9445 2.0639 2.0639 2.0985 2.0985 2.1341 2.1341 2.3652 2.3652 2.8075 2.8075 2.8186 2.8186 2.8947 2.8947 3.0372 3.0372 8.4834 8.4834 8.5453 8.5453 10.2375 10.2375 10.2458 10.2458 11.1264 11.1264 11.6122 11.6122 12.0896 12.0896 12.1270 12.1270 12.5105 12.5105 12.7988 12.7988 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6063-0.5987 ( 7832 PWs) bands (ev): -24.1370 -24.1370 -24.1370 -24.1370 -18.3644 -18.3644 -18.3644 -18.3644 -15.4808 -15.4808 -15.4808 -15.4808 -15.3001 -15.3001 -15.3001 -15.3001 -13.9425 -13.9425 -13.9425 -13.9425 -13.3427 -13.3427 -13.3427 -13.3427 -7.8430 -7.8430 -7.8430 -7.8430 -7.5975 -7.5975 -7.5975 -7.5975 -7.5225 -7.5225 -7.5225 -7.5225 -4.8548 -4.8548 -4.8548 -4.8548 -3.5812 -3.5812 -3.5812 -3.5812 -2.8804 -2.8804 -2.8804 -2.8804 -2.7929 -2.7929 -2.7929 -2.7929 -1.8230 -1.8230 -1.8230 -1.8230 -0.3957 -0.3957 -0.3957 -0.3957 0.4877 0.4877 0.4877 0.4877 0.8782 0.8782 0.8782 0.8782 1.0281 1.0281 1.0281 1.0281 1.3778 1.3778 1.3778 1.3778 1.6494 1.6494 1.6494 1.6494 1.9142 1.9142 1.9142 1.9142 2.1878 2.1878 2.1878 2.1878 2.7965 2.7965 2.7965 2.7965 2.9954 2.9954 2.9954 2.9954 8.6065 8.6065 8.6065 8.6065 10.4062 10.4062 10.4062 10.4062 11.2284 11.2284 11.2284 11.2284 12.2234 12.2234 12.2234 12.2234 12.9965 12.9965 12.9965 12.9965 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1714-0.0000 ( 7811 PWs) bands (ev): -24.1415 -24.1415 -24.1360 -24.1360 -18.3989 -18.3989 -18.3369 -18.3369 -15.4319 -15.4319 -15.3819 -15.3819 -15.3514 -15.3514 -15.2708 -15.2708 -14.2206 -14.2206 -13.7282 -13.7282 -13.5429 -13.5429 -13.1386 -13.1386 -7.8880 -7.8880 -7.8551 -7.8551 -7.6456 -7.6456 -7.6150 -7.6150 -7.5655 -7.5655 -7.5519 -7.5519 -4.8993 -4.8993 -4.8548 -4.8548 -3.8354 -3.8354 -3.2544 -3.2544 -3.0504 -3.0504 -2.9618 -2.9618 -2.8396 -2.8396 -2.6500 -2.6500 -1.8782 -1.8782 -1.7307 -1.7307 -0.5401 -0.5401 -0.2696 -0.2696 -0.1912 -0.1912 -0.1795 -0.1795 0.9152 0.9152 1.1509 1.1509 1.3816 1.3816 1.4115 1.4115 1.4175 1.4175 1.5712 1.5712 1.7502 1.7502 1.8404 1.8404 2.0839 2.0839 2.1679 2.1679 2.3834 2.3834 2.6710 2.6710 2.8284 2.8284 2.8864 2.8864 2.9802 2.9802 3.0908 3.0908 8.3457 8.3457 8.5329 8.5329 9.0394 9.0394 10.6908 10.6908 11.5153 11.5153 11.8086 11.8086 11.8305 11.8305 11.9914 11.9914 12.3533 12.3533 12.5098 12.5098 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1714 0.2994 ( 7812 PWs) bands (ev): -24.1400 -24.1400 -24.1360 -24.1360 -18.3888 -18.3888 -18.3449 -18.3449 -15.4625 -15.4625 -15.4321 -15.4321 -15.3085 -15.3085 -15.2721 -15.2721 -14.1434 -14.1434 -13.7961 -13.7961 -13.4872 -13.4872 -13.2016 -13.2016 -7.8755 -7.8755 -7.8495 -7.8495 -7.6303 -7.6303 -7.6065 -7.6065 -7.5517 -7.5517 -7.5321 -7.5321 -4.8588 -4.8588 -4.8091 -4.8091 -3.7331 -3.7331 -3.3896 -3.3896 -3.0135 -3.0135 -2.9241 -2.9241 -2.8276 -2.8276 -2.6849 -2.6849 -1.8786 -1.8786 -1.7673 -1.7673 -0.5165 -0.5165 -0.2734 -0.2734 -0.0273 -0.0273 0.1081 0.1081 0.9870 0.9870 1.0410 1.0410 1.2175 1.2175 1.2297 1.2297 1.4953 1.4953 1.5784 1.5784 1.6731 1.6731 1.7925 1.7925 1.9936 1.9936 2.0612 2.0612 2.1431 2.1431 2.3496 2.3496 2.8310 2.8310 2.9038 2.9038 2.9372 2.9372 3.1023 3.1023 8.5494 8.5494 8.6105 8.6105 9.2273 9.2273 10.5128 10.5128 11.5148 11.5148 11.6263 11.6263 11.9299 11.9299 12.2099 12.2099 12.4784 12.4784 12.5985 12.5985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1714-0.5987 ( 7822 PWs) bands (ev): -24.1372 -24.1372 -24.1372 -24.1372 -18.3658 -18.3658 -18.3658 -18.3658 -15.4740 -15.4740 -15.4740 -15.4740 -15.2830 -15.2830 -15.2830 -15.2830 -13.9652 -13.9652 -13.9651 -13.9651 -13.3481 -13.3481 -13.3480 -13.3480 -7.8571 -7.8571 -7.8505 -7.8505 -7.6086 -7.6086 -7.6033 -7.6033 -7.5259 -7.5259 -7.5241 -7.5241 -4.7863 -4.7863 -4.7862 -4.7862 -3.5737 -3.5737 -3.5735 -3.5735 -2.9372 -2.9372 -2.9349 -2.9349 -2.7736 -2.7736 -2.7714 -2.7714 -1.8405 -1.8405 -1.8380 -1.8380 -0.4144 -0.4144 -0.4113 -0.4113 0.5131 0.5131 0.5138 0.5138 0.8742 0.8742 0.8751 0.8751 1.0812 1.0812 1.0835 1.0835 1.4041 1.4041 1.4049 1.4049 1.5886 1.5886 1.5916 1.5916 1.9183 1.9183 1.9236 1.9236 2.1063 2.1063 2.1073 2.1073 2.8297 2.8297 2.8302 2.8302 3.0546 3.0546 3.0569 3.0569 8.6869 8.6869 8.6874 8.6874 9.8553 9.8553 9.8557 9.8557 11.5394 11.5394 11.5395 11.5395 12.1501 12.1501 12.1509 12.1509 12.9169 12.9169 12.9174 12.9174 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4745-0.0000 ( 7825 PWs) bands (ev): -24.1393 -24.1393 -24.1378 -24.1378 -18.3838 -18.3838 -18.3500 -18.3500 -15.4230 -15.4230 -15.3955 -15.3955 -15.3907 -15.3907 -15.2761 -15.2761 -14.1728 -14.1728 -13.7318 -13.7318 -13.5341 -13.5341 -13.1348 -13.1348 -7.8664 -7.8664 -7.8566 -7.8566 -7.6272 -7.6272 -7.6169 -7.6169 -7.5607 -7.5607 -7.5480 -7.5480 -4.9789 -4.9789 -4.9026 -4.9026 -3.8438 -3.8438 -3.2447 -3.2447 -3.1282 -3.1282 -2.9346 -2.9346 -2.6259 -2.6259 -2.6131 -2.6131 -2.0031 -2.0031 -1.9440 -1.9440 -0.2914 -0.2914 -0.1393 -0.1393 -0.0814 -0.0814 -0.0670 -0.0670 0.6723 0.6723 0.8390 0.8390 1.3246 1.3246 1.3438 1.3438 1.3890 1.3890 1.6767 1.6767 1.7180 1.7180 1.9819 1.9819 2.1216 2.1216 2.2950 2.2950 2.4410 2.4410 2.6725 2.6725 2.7496 2.7496 2.8820 2.8820 2.9032 2.9032 3.0171 3.0171 8.2479 8.2479 8.5494 8.5494 10.0253 10.0253 10.2303 10.2303 11.0927 11.0927 11.8288 11.8288 11.9146 11.9146 12.1677 12.1677 12.1694 12.1694 12.6065 12.6065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4745 0.2994 ( 7828 PWs) bands (ev): -24.1383 -24.1383 -24.1373 -24.1373 -18.3775 -18.3775 -18.3537 -18.3537 -15.4628 -15.4628 -15.4488 -15.4488 -15.3296 -15.3296 -15.2820 -15.2820 -14.1036 -14.1036 -13.7916 -13.7916 -13.4795 -13.4795 -13.1975 -13.1975 -7.8567 -7.8567 -7.8474 -7.8474 -7.6146 -7.6146 -7.6054 -7.6054 -7.5464 -7.5464 -7.5305 -7.5305 -4.9403 -4.9403 -4.8624 -4.8624 -3.7418 -3.7418 -3.4025 -3.4025 -3.0287 -3.0287 -2.9205 -2.9205 -2.6314 -2.6314 -2.6207 -2.6207 -2.0195 -2.0195 -1.9656 -1.9656 -0.1253 -0.1253 -0.1218 -0.1218 0.0069 0.0069 0.0644 0.0644 0.7943 0.7943 0.8342 0.8342 0.9661 0.9661 1.1714 1.1714 1.5287 1.5287 1.6803 1.6803 1.7057 1.7057 1.8615 1.8615 1.9996 1.9996 2.1434 2.1434 2.3200 2.3200 2.3380 2.3380 2.7776 2.7776 2.8518 2.8518 2.8938 2.8938 3.0330 3.0330 8.4127 8.4127 8.5932 8.5932 10.1752 10.1752 10.3380 10.3380 11.1863 11.1863 11.5413 11.5413 11.9477 11.9477 12.3051 12.3051 12.4528 12.4528 12.8028 12.8028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4745-0.5987 ( 7820 PWs) bands (ev): -24.1370 -24.1370 -24.1370 -24.1370 -18.3644 -18.3644 -18.3643 -18.3643 -15.4815 -15.4815 -15.4814 -15.4814 -15.2994 -15.2994 -15.2993 -15.2993 -13.9428 -13.9428 -13.9428 -13.9428 -13.3426 -13.3426 -13.3425 -13.3425 -7.8435 -7.8435 -7.8424 -7.8424 -7.5979 -7.5979 -7.5970 -7.5970 -7.5227 -7.5227 -7.5223 -7.5223 -4.8582 -4.8582 -4.8579 -4.8579 -3.5819 -3.5819 -3.5817 -3.5817 -2.9348 -2.9348 -2.9323 -2.9323 -2.6405 -2.6405 -2.6353 -2.6353 -2.0128 -2.0128 -2.0107 -2.0107 -0.1552 -0.1552 -0.1515 -0.1515 0.4171 0.4171 0.4179 0.4179 0.8207 0.8207 0.8215 0.8215 0.9740 0.9740 0.9740 0.9740 1.3201 1.3201 1.3213 1.3213 1.6578 1.6578 1.6652 1.6652 1.9427 1.9427 1.9476 1.9476 2.2396 2.2396 2.2421 2.2421 2.7857 2.7857 2.7875 2.7875 2.9976 2.9976 2.9996 2.9996 8.5977 8.5977 8.5988 8.5988 10.3982 10.3982 10.3989 10.3989 11.2836 11.2836 11.2847 11.2847 12.1149 12.1149 12.1183 12.1183 12.9888 12.9888 12.9917 12.9917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4348 0.0000 ( 7807 PWs) bands (ev): -24.1405 -24.1405 -24.1370 -24.1370 -18.3764 -18.3764 -18.3503 -18.3503 -15.4621 -15.4621 -15.4183 -15.4183 -15.3955 -15.3955 -15.2655 -15.2655 -14.1052 -14.1052 -13.7166 -13.7166 -13.5437 -13.5437 -13.1387 -13.1387 -7.8754 -7.8754 -7.8603 -7.8603 -7.6342 -7.6342 -7.6213 -7.6213 -7.5580 -7.5580 -7.5478 -7.5478 -5.0680 -5.0680 -4.9860 -4.9860 -3.8533 -3.8533 -3.2762 -3.2762 -3.2344 -3.2344 -2.9658 -2.9658 -2.6315 -2.6315 -2.3280 -2.3280 -1.7619 -1.7619 -1.5455 -1.5455 -0.5944 -0.5944 -0.4197 -0.4197 -0.2704 -0.2704 -0.1464 -0.1464 0.6836 0.6836 0.9787 0.9787 1.2431 1.2431 1.4082 1.4082 1.4706 1.4706 1.6051 1.6051 1.8208 1.8208 2.0675 2.0675 2.1356 2.1356 2.2472 2.2472 2.5078 2.5078 2.6533 2.6533 2.8119 2.8119 2.8450 2.8450 2.8717 2.8717 3.0574 3.0574 8.2692 8.2692 8.6252 8.6252 9.4309 9.4309 10.6433 10.6433 11.2198 11.2198 11.8620 11.8620 12.0629 12.0630 12.1996 12.1996 12.3985 12.3986 12.4160 12.6005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4348 0.2994 ( 7826 PWs) bands (ev): -24.1392 -24.1392 -24.1367 -24.1367 -18.3712 -18.3712 -18.3528 -18.3528 -15.5092 -15.5092 -15.4470 -15.4470 -15.3450 -15.3450 -15.2766 -15.2766 -14.0449 -14.0449 -13.7692 -13.7692 -13.4879 -13.4879 -13.2019 -13.2019 -7.8657 -7.8657 -7.8520 -7.8520 -7.6215 -7.6215 -7.6097 -7.6097 -7.5442 -7.5442 -7.5314 -7.5314 -5.0330 -5.0330 -4.9512 -4.9512 -3.7509 -3.7509 -3.4274 -3.4274 -3.1226 -3.1226 -2.9607 -2.9607 -2.5961 -2.5961 -2.3896 -2.3896 -1.7442 -1.7442 -1.5766 -1.5766 -0.6412 -0.6412 -0.4991 -0.4991 0.0351 0.0351 0.0844 0.0844 0.7692 0.7692 0.8447 0.8447 1.0317 1.0317 1.1898 1.1898 1.5828 1.5828 1.6456 1.6456 1.8164 1.8164 1.9580 1.9580 2.0583 2.0583 2.1707 2.1707 2.2580 2.2580 2.3788 2.3788 2.7632 2.7632 2.7985 2.7985 2.9427 2.9427 3.0773 3.0773 8.4040 8.4040 8.6417 8.6417 9.6798 9.6798 10.6889 10.6889 11.3280 11.3280 11.6259 11.6259 11.8189 11.8189 12.0774 12.0774 12.3510 12.3510 12.8343 12.8343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4348-0.5987 ( 7818 PWs) bands (ev): -24.1372 -24.1372 -24.1372 -24.1372 -18.3606 -18.3606 -18.3606 -18.3606 -15.5057 -15.5057 -15.5057 -15.5057 -15.3015 -15.3015 -15.3015 -15.3015 -13.9030 -13.9030 -13.9030 -13.9030 -13.3486 -13.3486 -13.3485 -13.3485 -7.8532 -7.8532 -7.8476 -7.8476 -7.6054 -7.6054 -7.6010 -7.6010 -7.5231 -7.5231 -7.5216 -7.5216 -4.9537 -4.9537 -4.9535 -4.9535 -3.5898 -3.5898 -3.5898 -3.5898 -3.0086 -3.0086 -3.0072 -3.0072 -2.5084 -2.5084 -2.5051 -2.5051 -1.6678 -1.6678 -1.6654 -1.6654 -0.6222 -0.6222 -0.6155 -0.6155 0.3945 0.3945 0.3954 0.3954 0.9133 0.9133 0.9159 0.9159 0.9764 0.9764 0.9773 0.9773 1.3281 1.3281 1.3286 1.3286 1.7833 1.7833 1.7892 1.7892 1.9217 1.9217 1.9229 1.9229 2.2841 2.2841 2.2876 2.2876 2.7399 2.7399 2.7403 2.7403 3.0572 3.0572 3.0580 3.0580 8.5880 8.5880 8.5887 8.5887 10.2656 10.2656 10.2674 10.2674 11.5587 11.5587 11.5588 11.5588 11.7221 11.7221 11.7228 11.7228 12.6273 12.6273 12.6284 12.6284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1317 0.0000 ( 7815 PWs) bands (ev): -24.1421 -24.1421 -24.1357 -24.1357 -18.3936 -18.3936 -18.3352 -18.3352 -15.4304 -15.4304 -15.4293 -15.4293 -15.3848 -15.3848 -15.2505 -15.2505 -14.1531 -14.1531 -13.7111 -13.7111 -13.5512 -13.5512 -13.1434 -13.1434 -7.8962 -7.8962 -7.8602 -7.8602 -7.6502 -7.6502 -7.6198 -7.6198 -7.5635 -7.5635 -7.5521 -7.5521 -5.0072 -5.0072 -4.9299 -4.9299 -3.8453 -3.8453 -3.2446 -3.2446 -3.2412 -3.2412 -2.9832 -2.9832 -2.8158 -2.8158 -2.2368 -2.2368 -1.5609 -1.5609 -1.2835 -1.2835 -1.1415 -1.1415 -0.5656 -0.5656 -0.2427 -0.2427 -0.1931 -0.1931 0.8355 0.8355 1.2127 1.2127 1.2856 1.2856 1.4715 1.4715 1.4964 1.4964 1.6454 1.6454 1.7981 1.7981 1.9364 1.9364 2.0416 2.0416 2.1301 2.1301 2.4204 2.4204 2.6763 2.6763 2.8414 2.8414 2.9258 2.9258 2.9302 2.9302 3.1379 3.1379 8.4070 8.4070 8.6145 8.6145 8.7572 8.7572 10.7480 10.7480 11.4421 11.4421 11.8774 11.8774 11.8908 11.8908 12.2207 12.2207 12.2425 12.2425 12.2686 12.2686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1317 0.2994 ( 7803 PWs) bands (ev): -24.1404 -24.1404 -24.1359 -24.1359 -18.3840 -18.3840 -18.3425 -18.3425 -15.4969 -15.4969 -15.4396 -15.4396 -15.3341 -15.3341 -15.2614 -15.2614 -14.0844 -14.0844 -13.7720 -13.7720 -13.4948 -13.4948 -13.2068 -13.2068 -7.8836 -7.8836 -7.8556 -7.8556 -7.6349 -7.6349 -7.6116 -7.6116 -7.5497 -7.5497 -7.5333 -7.5333 -4.9685 -4.9685 -4.8928 -4.8928 -3.7426 -3.7426 -3.4109 -3.4109 -3.1394 -3.1394 -2.9804 -2.9804 -2.7517 -2.7517 -2.3450 -2.3450 -1.5274 -1.5274 -1.3339 -1.3339 -1.0849 -1.0849 -0.6835 -0.6835 -0.0045 -0.0045 0.1150 0.1150 0.8502 0.8502 0.9697 0.9697 1.2520 1.2520 1.3133 1.3133 1.5173 1.5173 1.6411 1.6411 1.8454 1.8454 1.9081 1.9081 1.9358 1.9358 2.0654 2.0654 2.1460 2.1460 2.3624 2.3624 2.7932 2.7932 2.8593 2.8593 3.0049 3.0049 3.1514 3.1514 8.5160 8.5160 8.7512 8.7512 8.9680 8.9680 10.5798 10.5798 11.3811 11.3811 11.8569 11.8569 11.8802 11.8802 11.9276 11.9276 12.3495 12.3495 12.8628 12.8628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1317-0.5987 ( 7782 PWs) bands (ev): -24.1374 -24.1374 -24.1374 -24.1374 -18.3621 -18.3621 -18.3621 -18.3621 -15.4970 -15.4970 -15.4970 -15.4970 -15.2874 -15.2874 -15.2874 -15.2874 -13.9243 -13.9243 -13.9243 -13.9243 -13.3543 -13.3543 -13.3543 -13.3543 -7.8615 -7.8615 -7.8615 -7.8615 -7.6110 -7.6110 -7.6110 -7.6110 -7.5250 -7.5250 -7.5250 -7.5250 -4.8889 -4.8889 -4.8889 -4.8889 -3.5817 -3.5817 -3.5817 -3.5817 -3.0385 -3.0385 -3.0385 -3.0385 -2.5696 -2.5696 -2.5696 -2.5696 -1.4329 -1.4329 -1.4329 -1.4329 -0.9081 -0.9081 -0.9081 -0.9081 0.4348 0.4348 0.4348 0.4348 0.9524 0.9524 0.9524 0.9524 1.0817 1.0817 1.0817 1.0817 1.3755 1.3755 1.3755 1.3755 1.7796 1.7796 1.7796 1.7796 1.8581 1.8581 1.8581 1.8581 2.1724 2.1724 2.1724 2.1724 2.7781 2.7781 2.7781 2.7781 3.1200 3.1200 3.1200 3.1200 8.6793 8.6793 8.6793 8.6793 9.7694 9.7694 9.7694 9.7694 11.6881 11.6881 11.6881 11.6881 11.8443 11.8443 11.8443 11.8443 12.6146 12.6146 12.6146 12.6146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3428 0.0000 ( 7846 PWs) bands (ev): -24.1393 -24.1393 -24.1378 -24.1378 -18.3840 -18.3840 -18.3498 -18.3498 -15.4230 -15.4230 -15.3907 -15.3907 -15.3907 -15.3907 -15.2820 -15.2820 -14.1695 -14.1695 -13.7321 -13.7321 -13.5375 -13.5375 -13.1333 -13.1333 -7.8653 -7.8653 -7.8579 -7.8579 -7.6263 -7.6263 -7.6179 -7.6179 -7.5584 -7.5584 -7.5501 -7.5501 -4.9695 -4.9695 -4.9087 -4.9087 -3.8438 -3.8438 -3.2447 -3.2447 -3.0619 -3.0619 -2.9268 -2.9268 -2.8480 -2.8480 -2.6432 -2.6432 -1.8507 -1.8507 -1.7493 -1.7493 -0.3824 -0.3824 -0.2688 -0.2688 -0.2390 -0.2390 -0.1650 -0.1650 0.8488 0.8488 1.0960 1.0960 1.3085 1.3085 1.3482 1.3482 1.4386 1.4386 1.5402 1.5402 1.8209 1.8209 2.0141 2.0141 2.1097 2.1097 2.1490 2.1490 2.4702 2.4702 2.6351 2.6351 2.7331 2.7331 2.8478 2.8478 2.9444 2.9444 3.0183 3.0183 8.3558 8.3558 8.4702 8.4702 10.0663 10.0663 10.1272 10.1272 11.1347 11.1347 11.7770 11.7770 11.8943 11.8943 12.1776 12.1776 12.2941 12.2941 12.6742 12.6742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3428 0.2994 ( 7814 PWs) bands (ev): -24.1383 -24.1383 -24.1373 -24.1373 -18.3777 -18.3777 -18.3535 -18.3535 -15.4612 -15.4612 -15.4487 -15.4487 -15.3277 -15.3277 -15.2863 -15.2863 -14.1015 -14.1015 -13.7919 -13.7919 -13.4818 -13.4818 -13.1963 -13.1963 -7.8568 -7.8568 -7.8473 -7.8473 -7.6153 -7.6153 -7.6048 -7.6048 -7.5460 -7.5460 -7.5309 -7.5309 -4.9321 -4.9321 -4.8660 -4.8660 -3.7419 -3.7419 -3.3982 -3.3982 -2.9759 -2.9759 -2.8811 -2.8811 -2.8506 -2.8506 -2.6877 -2.6877 -1.8449 -1.8449 -1.7802 -1.7802 -0.4003 -0.4003 -0.3084 -0.3084 0.0159 0.0159 0.0676 0.0676 0.9500 0.9500 0.9948 0.9948 1.1120 1.1120 1.1361 1.1361 1.5493 1.5493 1.6142 1.6142 1.6468 1.6468 1.9445 1.9445 2.0639 2.0639 2.0985 2.0985 2.1341 2.1341 2.3652 2.3652 2.8075 2.8075 2.8186 2.8186 2.8947 2.8947 3.0372 3.0372 8.4834 8.4834 8.5453 8.5453 10.2375 10.2375 10.2458 10.2458 11.1264 11.1264 11.6122 11.6122 12.0896 12.0896 12.1270 12.1270 12.5105 12.5105 12.7988 12.7988 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3428-0.5987 ( 7832 PWs) bands (ev): -24.1370 -24.1370 -24.1370 -24.1370 -18.3644 -18.3644 -18.3644 -18.3644 -15.4808 -15.4808 -15.4808 -15.4808 -15.3001 -15.3001 -15.3001 -15.3001 -13.9425 -13.9425 -13.9425 -13.9425 -13.3427 -13.3427 -13.3427 -13.3427 -7.8430 -7.8430 -7.8430 -7.8430 -7.5975 -7.5975 -7.5975 -7.5975 -7.5225 -7.5225 -7.5225 -7.5225 -4.8548 -4.8548 -4.8548 -4.8548 -3.5812 -3.5812 -3.5812 -3.5812 -2.8804 -2.8804 -2.8804 -2.8804 -2.7929 -2.7929 -2.7929 -2.7929 -1.8230 -1.8230 -1.8230 -1.8230 -0.3957 -0.3957 -0.3957 -0.3957 0.4877 0.4877 0.4877 0.4877 0.8782 0.8782 0.8782 0.8782 1.0281 1.0281 1.0281 1.0281 1.3778 1.3778 1.3778 1.3778 1.6494 1.6494 1.6494 1.6494 1.9142 1.9142 1.9142 1.9142 2.1878 2.1878 2.1878 2.1878 2.7965 2.7965 2.7965 2.7965 2.9954 2.9954 2.9954 2.9954 8.6065 8.6065 8.6065 8.6065 10.4062 10.4062 10.4062 10.4062 11.2284 11.2284 11.2284 11.2284 12.2234 12.2234 12.2234 12.2234 12.9965 12.9965 12.9965 12.9965 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0397 0.0000 ( 7807 PWs) bands (ev): -24.1405 -24.1405 -24.1370 -24.1370 -18.3764 -18.3764 -18.3503 -18.3503 -15.4621 -15.4621 -15.4183 -15.4183 -15.3955 -15.3955 -15.2655 -15.2655 -14.1052 -14.1052 -13.7166 -13.7166 -13.5437 -13.5437 -13.1387 -13.1387 -7.8754 -7.8754 -7.8603 -7.8603 -7.6342 -7.6342 -7.6213 -7.6213 -7.5580 -7.5580 -7.5478 -7.5478 -5.0680 -5.0680 -4.9860 -4.9860 -3.8533 -3.8533 -3.2762 -3.2762 -3.2344 -3.2344 -2.9658 -2.9658 -2.6315 -2.6315 -2.3280 -2.3280 -1.7619 -1.7619 -1.5455 -1.5455 -0.5944 -0.5944 -0.4197 -0.4197 -0.2704 -0.2704 -0.1464 -0.1464 0.6836 0.6836 0.9787 0.9787 1.2431 1.2431 1.4082 1.4082 1.4706 1.4706 1.6051 1.6051 1.8208 1.8208 2.0675 2.0675 2.1356 2.1356 2.2472 2.2472 2.5078 2.5078 2.6533 2.6533 2.8119 2.8119 2.8450 2.8450 2.8717 2.8717 3.0574 3.0574 8.2692 8.2692 8.6252 8.6252 9.4309 9.4309 10.6433 10.6433 11.2198 11.2198 11.8620 11.8620 12.0629 12.0629 12.1996 12.1996 12.3985 12.3985 12.4160 12.4161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0397 0.2994 ( 7826 PWs) bands (ev): -24.1392 -24.1392 -24.1367 -24.1367 -18.3712 -18.3712 -18.3528 -18.3528 -15.5092 -15.5092 -15.4470 -15.4470 -15.3450 -15.3450 -15.2766 -15.2766 -14.0449 -14.0449 -13.7692 -13.7692 -13.4879 -13.4879 -13.2019 -13.2019 -7.8657 -7.8657 -7.8520 -7.8520 -7.6215 -7.6215 -7.6097 -7.6097 -7.5442 -7.5442 -7.5314 -7.5314 -5.0330 -5.0330 -4.9512 -4.9512 -3.7509 -3.7509 -3.4274 -3.4274 -3.1226 -3.1226 -2.9607 -2.9607 -2.5961 -2.5961 -2.3896 -2.3896 -1.7442 -1.7442 -1.5766 -1.5766 -0.6412 -0.6412 -0.4991 -0.4991 0.0351 0.0351 0.0844 0.0844 0.7692 0.7692 0.8447 0.8447 1.0317 1.0317 1.1898 1.1898 1.5828 1.5828 1.6456 1.6456 1.8164 1.8164 1.9580 1.9580 2.0583 2.0583 2.1707 2.1707 2.2580 2.2580 2.3788 2.3788 2.7632 2.7632 2.7985 2.7985 2.9427 2.9427 3.0773 3.0773 8.4040 8.4040 8.6417 8.6417 9.6798 9.6798 10.6889 10.6889 11.3280 11.3280 11.6259 11.6259 11.8189 11.8189 12.0774 12.0774 12.3510 12.3510 12.8343 12.8343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0397-0.5987 ( 7818 PWs) bands (ev): -24.1372 -24.1372 -24.1372 -24.1372 -18.3606 -18.3606 -18.3606 -18.3606 -15.5057 -15.5057 -15.5057 -15.5057 -15.3015 -15.3015 -15.3015 -15.3015 -13.9030 -13.9030 -13.9030 -13.9030 -13.3486 -13.3486 -13.3485 -13.3485 -7.8532 -7.8532 -7.8476 -7.8476 -7.6054 -7.6054 -7.6010 -7.6010 -7.5231 -7.5231 -7.5216 -7.5216 -4.9537 -4.9537 -4.9535 -4.9535 -3.5898 -3.5898 -3.5898 -3.5898 -3.0086 -3.0086 -3.0072 -3.0072 -2.5084 -2.5084 -2.5051 -2.5051 -1.6678 -1.6678 -1.6654 -1.6654 -0.6222 -0.6222 -0.6155 -0.6155 0.3945 0.3945 0.3954 0.3954 0.9133 0.9133 0.9159 0.9159 0.9764 0.9764 0.9773 0.9773 1.3281 1.3281 1.3286 1.3286 1.7833 1.7833 1.7892 1.7892 1.9217 1.9217 1.9229 1.9229 2.2841 2.2841 2.2876 2.2876 2.7399 2.7399 2.7403 2.7403 3.0572 3.0572 3.0580 3.0580 8.5880 8.5880 8.5887 8.5887 10.2656 10.2656 10.2674 10.2674 11.5587 11.5587 11.5588 11.5588 11.7221 11.7221 11.7228 11.7228 12.6273 12.6273 12.6284 12.6284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.9491 0.0000 ( 7844 PWs) bands (ev): -24.1412 -24.1412 -24.1365 -24.1365 -18.3668 -18.3668 -18.3529 -18.3529 -15.5153 -15.5153 -15.4078 -15.4078 -15.4062 -15.4062 -15.2649 -15.2649 -14.0391 -14.0391 -13.7028 -13.7028 -13.5528 -13.5528 -13.1440 -13.1440 -7.8811 -7.8811 -7.8670 -7.8670 -7.6370 -7.6370 -7.6287 -7.6287 -7.5577 -7.5577 -7.5457 -7.5457 -5.1458 -5.1458 -5.0742 -5.0742 -3.8623 -3.8623 -3.3387 -3.3387 -3.2246 -3.2246 -3.0178 -3.0178 -2.5369 -2.5369 -2.0820 -2.0820 -1.6183 -1.6183 -0.9740 -0.9740 -0.9732 -0.9732 -0.7868 -0.7868 -0.2702 -0.2702 -0.1307 -0.1307 0.5560 0.5560 0.8384 0.8384 1.2619 1.2619 1.3908 1.3908 1.4604 1.4604 1.6542 1.6542 1.8473 1.8473 2.0033 2.0033 2.2997 2.2997 2.3276 2.3276 2.5769 2.5769 2.6762 2.6762 2.7565 2.7565 2.7824 2.7824 2.9544 2.9544 3.0796 3.0796 8.2221 8.2221 8.7106 8.7106 9.3718 9.3718 10.2141 10.2141 11.6116 11.6116 11.8498 11.8498 12.0470 12.0470 12.2403 12.2403 12.4555 12.4555 12.4940 12.4940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.9491 0.2994 ( 7812 PWs) bands (ev): -24.1397 -24.1397 -24.1364 -24.1364 -18.3634 -18.3634 -18.3533 -18.3533 -15.5488 -15.5488 -15.4518 -15.4518 -15.3531 -15.3531 -15.2758 -15.2758 -13.9870 -13.9870 -13.7476 -13.7476 -13.4963 -13.4963 -13.2075 -13.2075 -7.8718 -7.8718 -7.8593 -7.8593 -7.6244 -7.6244 -7.6165 -7.6165 -7.5424 -7.5424 -7.5321 -7.5321 -5.1164 -5.1164 -5.0416 -5.0416 -3.7593 -3.7593 -3.4496 -3.4496 -3.1399 -3.1399 -3.0183 -3.0183 -2.4769 -2.4769 -2.1513 -2.1513 -1.5794 -1.5794 -1.1137 -1.1137 -0.9570 -0.9570 -0.8776 -0.8776 0.0439 0.0439 0.0962 0.0962 0.6228 0.6228 0.7354 0.7354 1.0107 1.0107 1.1523 1.1523 1.6096 1.6096 1.6436 1.6436 1.9447 1.9447 1.9585 1.9585 2.1574 2.1574 2.2118 2.2118 2.3548 2.3548 2.4010 2.4010 2.7129 2.7129 2.7254 2.7254 3.0326 3.0326 3.1074 3.1074 8.3637 8.3637 8.6868 8.6868 9.6207 9.6207 10.4530 10.4530 11.1955 11.1955 11.7573 11.7573 11.9952 11.9952 12.0256 12.0256 12.0435 12.0435 12.7400 12.7400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.9491-0.5987 ( 7804 PWs) bands (ev): -24.1373 -24.1373 -24.1373 -24.1373 -18.3569 -18.3569 -18.3569 -18.3569 -15.5299 -15.5299 -15.5299 -15.5299 -15.3026 -15.3026 -15.3026 -15.3026 -13.8636 -13.8636 -13.8636 -13.8636 -13.3554 -13.3554 -13.3554 -13.3554 -7.8578 -7.8578 -7.8578 -7.8578 -7.6081 -7.6081 -7.6081 -7.6081 -7.5222 -7.5222 -7.5222 -7.5222 -5.0444 -5.0444 -5.0444 -5.0444 -3.5968 -3.5968 -3.5968 -3.5968 -3.0501 -3.0501 -3.0501 -3.0501 -2.3203 -2.3203 -2.3203 -2.3203 -1.3922 -1.3922 -1.3922 -1.3922 -0.9418 -0.9418 -0.9418 -0.9418 0.3224 0.3224 0.3224 0.3224 0.8703 0.8703 0.8703 0.8703 0.9767 0.9767 0.9767 0.9767 1.3199 1.3199 1.3199 1.3199 1.8713 1.8713 1.8713 1.8713 1.9542 1.9542 1.9542 1.9542 2.3772 2.3772 2.3772 2.3772 2.6737 2.6737 2.6737 2.6737 3.1180 3.1180 3.1180 3.1180 8.5777 8.5777 8.5777 8.5777 10.2371 10.2371 10.2371 10.2371 11.1570 11.1570 11.1570 11.1570 11.9582 11.9582 11.9582 11.9582 12.4037 12.4037 12.4037 12.4037 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.7253 ev ! total energy = -482.37420367 Ry Harris-Foulkes estimate = -482.37420367 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -202.86533297 Ry hartree contribution = 150.22877740 Ry xc contribution = -115.07797331 Ry ewald contribution = -314.65967479 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file KAlH2CO5.save init_run : 5.46s CPU 5.64s WALL ( 1 calls) electrons : 222.35s CPU 224.94s WALL ( 1 calls) Called by init_run: wfcinit : 4.96s CPU 5.04s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 196.31s CPU 198.52s WALL ( 14 calls) sum_band : 24.60s CPU 24.90s WALL ( 14 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.07s CPU 0.08s WALL ( 15 calls) newd : 1.34s CPU 1.35s WALL ( 15 calls) mix_rho : 0.06s CPU 0.06s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.31s WALL ( 870 calls) cegterg : 193.16s CPU 195.09s WALL ( 420 calls) Called by sum_band: sum_band:bec : 2.72s CPU 2.73s WALL ( 420 calls) addusdens : 0.86s CPU 0.86s WALL ( 14 calls) Called by *egterg: h_psi : 113.56s CPU 115.33s WALL ( 1989 calls) s_psi : 8.52s CPU 8.53s WALL ( 1989 calls) g_psi : 0.11s CPU 0.12s WALL ( 1539 calls) cdiaghg : 58.73s CPU 58.83s WALL ( 1959 calls) cegterg:over : 7.24s CPU 7.33s WALL ( 1539 calls) cegterg:upda : 4.24s CPU 4.33s WALL ( 1539 calls) cegterg:last : 1.56s CPU 1.56s WALL ( 420 calls) cdiaghg:chol : 2.68s CPU 2.67s WALL ( 1959 calls) cdiaghg:inve : 1.90s CPU 1.97s WALL ( 1959 calls) cdiaghg:para : 4.33s CPU 4.25s WALL ( 3918 calls) Called by h_psi: h_psi:vloc : 97.00s CPU 98.63s WALL ( 1989 calls) h_psi:vnl : 16.39s CPU 16.50s WALL ( 1989 calls) add_vuspsi : 8.10s CPU 8.14s WALL ( 1989 calls) General routines calbec : 11.26s CPU 11.33s WALL ( 2409 calls) fft : 0.20s CPU 0.20s WALL ( 449 calls) ffts : 0.03s CPU 0.04s WALL ( 116 calls) fftw : 109.99s CPU 112.11s WALL ( 649660 calls) interpolate : 0.09s CPU 0.09s WALL ( 116 calls) Parallel routines fft_scatter : 72.18s CPU 73.94s WALL ( 650225 calls) PWSCF : 3m57.32s CPU 4m 3.70s WALL This run was terminated on: 6:12:38 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=