Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0: 1 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 35 10 2455 1073 166 Max 61 36 11 2459 1095 169 Sum 2173 1267 367 88439 39071 6023 bravais-lattice index = 14 lattice parameter (alat) = 8.8428 a.u. unit-cell volume = 897.9942 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 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)= 8.842784 celldm(2)= 1.089627 celldm(3)= 1.233983 celldm(4)= -0.212212 celldm(5)= -0.027817 celldm(6)= -0.140106 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.152664 1.078879 0.000000 ) a(3) = ( -0.034326 -0.269332 1.203743 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.141502 0.060176 ) b(2) = ( 0.000000 0.926888 0.207387 ) b(3) = ( 0.000000 0.000000 0.830742 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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) Se 6.00 78.96000 Se( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2076856), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4153712), wk = 0.0100000 k( 4) = ( 0.0000000 0.1853775 0.0414773), wk = 0.0200000 k( 5) = ( 0.0000000 0.1853775 0.2491629), wk = 0.0200000 k( 6) = ( 0.0000000 0.1853775 -0.3738939), wk = 0.0200000 k( 7) = ( 0.0000000 0.1853775 -0.1662083), wk = 0.0200000 k( 8) = ( 0.0000000 0.3707551 0.0829546), wk = 0.0200000 k( 9) = ( 0.0000000 0.3707551 0.2906402), wk = 0.0200000 k( 10) = ( 0.0000000 0.3707551 -0.3324165), wk = 0.0200000 k( 11) = ( 0.0000000 0.3707551 -0.1247309), wk = 0.0200000 k( 12) = ( 0.2000000 0.0283004 0.0120352), wk = 0.0200000 k( 13) = ( 0.2000000 0.0283004 0.2197208), wk = 0.0200000 k( 14) = ( 0.2000000 0.0283004 -0.4033360), wk = 0.0200000 k( 15) = ( 0.2000000 0.0283004 -0.1956504), wk = 0.0200000 k( 16) = ( 0.2000000 0.2136780 0.0535126), wk = 0.0200000 k( 17) = ( 0.2000000 0.2136780 0.2611981), wk = 0.0200000 k( 18) = ( 0.2000000 0.2136780 -0.3618586), wk = 0.0200000 k( 19) = ( 0.2000000 0.2136780 -0.1541730), wk = 0.0200000 k( 20) = ( 0.2000000 0.3990555 0.0949899), wk = 0.0200000 k( 21) = ( 0.2000000 0.3990555 0.3026755), wk = 0.0200000 k( 22) = ( 0.2000000 0.3990555 -0.3203813), wk = 0.0200000 k( 23) = ( 0.2000000 0.3990555 -0.1126957), wk = 0.0200000 k( 24) = ( 0.2000000 -0.3424547 -0.0709194), wk = 0.0200000 k( 25) = ( 0.2000000 -0.3424547 0.1367662), wk = 0.0200000 k( 26) = ( 0.2000000 -0.3424547 -0.4862906), wk = 0.0200000 k( 27) = ( 0.2000000 -0.3424547 -0.2786050), wk = 0.0200000 k( 28) = ( 0.2000000 -0.1570771 -0.0294421), wk = 0.0200000 k( 29) = ( 0.2000000 -0.1570771 0.1782435), wk = 0.0200000 k( 30) = ( 0.2000000 -0.1570771 -0.4448133), wk = 0.0200000 k( 31) = ( 0.2000000 -0.1570771 -0.2371277), wk = 0.0200000 k( 32) = ( 0.4000000 0.0566008 0.0240705), wk = 0.0200000 k( 33) = ( 0.4000000 0.0566008 0.2317561), wk = 0.0200000 k( 34) = ( 0.4000000 0.0566008 -0.3913007), wk = 0.0200000 k( 35) = ( 0.4000000 0.0566008 -0.1836151), wk = 0.0200000 k( 36) = ( 0.4000000 0.2419784 0.0655478), wk = 0.0200000 k( 37) = ( 0.4000000 0.2419784 0.2732334), wk = 0.0200000 k( 38) = ( 0.4000000 0.2419784 -0.3498234), wk = 0.0200000 k( 39) = ( 0.4000000 0.2419784 -0.1421378), wk = 0.0200000 k( 40) = ( 0.4000000 0.4273559 0.1070251), wk = 0.0200000 k( 41) = ( 0.4000000 0.4273559 0.3147107), wk = 0.0200000 k( 42) = ( 0.4000000 0.4273559 -0.3083461), wk = 0.0200000 k( 43) = ( 0.4000000 0.4273559 -0.1006605), wk = 0.0200000 k( 44) = ( 0.4000000 -0.3141543 -0.0588842), wk = 0.0200000 k( 45) = ( 0.4000000 -0.3141543 0.1488014), wk = 0.0200000 k( 46) = ( 0.4000000 -0.3141543 -0.4742554), wk = 0.0200000 k( 47) = ( 0.4000000 -0.3141543 -0.2665698), wk = 0.0200000 k( 48) = ( 0.4000000 -0.1287767 -0.0174069), wk = 0.0200000 k( 49) = ( 0.4000000 -0.1287767 0.1902787), wk = 0.0200000 k( 50) = ( 0.4000000 -0.1287767 -0.4327780), wk = 0.0200000 k( 51) = ( 0.4000000 -0.1287767 -0.2250924), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0200000 k( 12) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 13) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0200000 k( 14) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 15) = ( 0.2000000 -0.0000000 -0.2500000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 18) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0200000 k( 20) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 22) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2000000 -0.2500000), wk = 0.0200000 k( 32) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 33) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0200000 k( 34) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.0000000 -0.2500000), wk = 0.0200000 k( 36) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0200000 k( 37) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0200000 k( 38) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 39) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0200000 k( 40) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 41) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 42) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 43) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 46) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 47) = ( 0.4000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 48) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 49) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 50) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 51) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0200000 Dense grid: 88439 G-vectors FFT dimensions: ( 54, 60, 64) Smooth grid: 39071 G-vectors FFT dimensions: ( 40, 45, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 276, 62) NL pseudopotentials 0.25 Mb ( 138, 120) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2458) G-vector shells 0.02 Mb ( 2411) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.04 Mb ( 276, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.23 Mb ( 120, 2, 62) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 51.99981, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 3.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 14.8 secs total energy = -239.16293658 Ry Harris-Foulkes estimate = -241.23161878 Ry estimated scf accuracy < 2.75318502 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-03, avg # of iterations = 3.5 total cpu time spent up to now is 27.0 secs total energy = -239.65631717 Ry Harris-Foulkes estimate = -241.67229167 Ry estimated scf accuracy < 4.46699112 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-03, avg # of iterations = 3.3 total cpu time spent up to now is 35.4 secs total energy = -240.22628460 Ry Harris-Foulkes estimate = -240.29743231 Ry estimated scf accuracy < 0.23304221 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-04, avg # of iterations = 4.0 total cpu time spent up to now is 48.9 secs total energy = -240.55351145 Ry Harris-Foulkes estimate = -240.58983698 Ry estimated scf accuracy < 0.09926328 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 1.0 total cpu time spent up to now is 55.6 secs total energy = -240.55526793 Ry Harris-Foulkes estimate = -240.56024502 Ry estimated scf accuracy < 0.01863071 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-05, avg # of iterations = 3.6 total cpu time spent up to now is 67.0 secs total energy = -240.56432560 Ry Harris-Foulkes estimate = -240.56453171 Ry estimated scf accuracy < 0.00047601 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-07, avg # of iterations = 6.5 total cpu time spent up to now is 79.1 secs total energy = -240.56442553 Ry Harris-Foulkes estimate = -240.56445427 Ry estimated scf accuracy < 0.00007331 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 3.3 total cpu time spent up to now is 90.2 secs total energy = -240.56444322 Ry Harris-Foulkes estimate = -240.56445664 Ry estimated scf accuracy < 0.00004415 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-08, avg # of iterations = 1.0 total cpu time spent up to now is 97.1 secs total energy = -240.56444172 Ry Harris-Foulkes estimate = -240.56444653 Ry estimated scf accuracy < 0.00001638 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-08, avg # of iterations = 3.1 total cpu time spent up to now is 108.4 secs total energy = -240.56444582 Ry Harris-Foulkes estimate = -240.56444668 Ry estimated scf accuracy < 0.00000257 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-09, avg # of iterations = 1.2 total cpu time spent up to now is 115.3 secs total energy = -240.56444584 Ry Harris-Foulkes estimate = -240.56444603 Ry estimated scf accuracy < 0.00000054 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 3.1 total cpu time spent up to now is 127.0 secs total energy = -240.56444607 Ry Harris-Foulkes estimate = -240.56444609 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 1.9 total cpu time spent up to now is 134.3 secs total energy = -240.56444607 Ry Harris-Foulkes estimate = -240.56444608 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 145.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4879 PWs) bands (ev): -18.9124 -18.9124 -18.3761 -18.3761 -16.8249 -16.8249 -16.7412 -16.7412 -15.8060 -15.8060 -15.5650 -15.5650 -9.5298 -9.5298 -9.1660 -9.1660 -5.1917 -5.1917 -4.7688 -4.7688 -4.6755 -4.6755 -3.5878 -3.5878 -2.8545 -2.8545 -2.4512 -2.4512 -1.5402 -1.5402 -1.3956 -1.3956 -0.4108 -0.4108 -0.2221 -0.2221 0.2289 0.2289 0.3063 0.3063 0.5871 0.5871 0.7819 0.7819 1.2398 1.2398 1.3124 1.3124 1.4533 1.4533 1.6451 1.6451 6.7382 6.7382 7.3623 7.3623 7.5913 7.5913 7.7720 7.7720 8.4743 8.4743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2077 ( 4907 PWs) bands (ev): -18.8465 -18.8452 -18.4415 -18.4400 -16.9002 -16.8973 -16.6954 -16.6924 -15.8070 -15.8062 -15.5551 -15.5544 -9.5497 -9.5493 -9.0792 -9.0783 -5.1627 -5.1603 -4.8534 -4.8226 -4.6135 -4.5766 -3.6864 -3.6716 -2.8111 -2.7961 -2.4893 -2.4762 -1.7382 -1.7229 -1.1639 -1.1416 -0.5837 -0.5763 -0.1423 -0.1338 0.1389 0.1502 0.3149 0.3163 0.4874 0.4964 0.7496 0.7527 1.2198 1.2217 1.3862 1.3887 1.4766 1.4800 1.7106 1.7150 6.7802 6.8235 7.1567 7.2244 7.6218 7.6648 7.8751 7.9512 8.5135 8.5563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4154 ( 4908 PWs) bands (ev): -18.7388 -18.7388 -18.5471 -18.5471 -16.9435 -16.9435 -16.6742 -16.6742 -15.8081 -15.8081 -15.5440 -15.5440 -9.5617 -9.5617 -8.9975 -8.9975 -5.1350 -5.1350 -4.8745 -4.8745 -4.5430 -4.5430 -3.7692 -3.7692 -2.7246 -2.7246 -2.5252 -2.5252 -1.8337 -1.8337 -1.0807 -1.0807 -0.6365 -0.6365 -0.0703 -0.0703 0.0186 0.0186 0.3258 0.3258 0.3949 0.3949 0.7854 0.7854 1.1779 1.1779 1.4516 1.4516 1.5160 1.5160 1.7477 1.7477 6.9038 6.9038 7.1473 7.1473 7.5357 7.5357 7.9567 7.9567 8.6164 8.6165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1854 0.0415 ( 4893 PWs) bands (ev): -18.8387 -18.8372 -18.3855 -18.3848 -16.8325 -16.8281 -16.7404 -16.7338 -15.8913 -15.8857 -15.6857 -15.6813 -9.2896 -9.2886 -9.0104 -9.0097 -5.2317 -5.2091 -4.8007 -4.7867 -4.6177 -4.6125 -3.8217 -3.7797 -2.7923 -2.7761 -2.4470 -2.3884 -1.5479 -1.5304 -1.3604 -1.3386 -0.5355 -0.5288 -0.3672 -0.3594 -0.0130 -0.0090 0.2820 0.2905 0.5142 0.5181 0.7934 0.7954 1.1406 1.1442 1.3188 1.3221 1.5169 1.5204 1.6260 1.6301 6.7748 6.8422 7.2333 7.2823 7.5447 7.5976 7.9114 7.9243 8.8124 8.8530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1854 0.2492 ( 4902 PWs) bands (ev): -18.7512 -18.7493 -18.4684 -18.4670 -16.9266 -16.9238 -16.6782 -16.6736 -15.9164 -15.9137 -15.6424 -15.6393 -9.3433 -9.3427 -8.8832 -8.8823 -5.2224 -5.2032 -4.8766 -4.8593 -4.5163 -4.5042 -3.9024 -3.8679 -2.6809 -2.6656 -2.5602 -2.5180 -1.7458 -1.7268 -1.0820 -1.0528 -0.6798 -0.6740 -0.3002 -0.2836 -0.0394 -0.0319 0.2836 0.2928 0.4478 0.4525 0.6602 0.6699 1.1548 1.1607 1.2707 1.2752 1.5698 1.5723 1.7250 1.7323 7.0174 7.0929 7.1312 7.1965 7.6047 7.6207 7.8080 7.8367 8.8046 8.8596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1854-0.3739 ( 4895 PWs) bands (ev): -18.6944 -18.6930 -18.5069 -18.5057 -16.9681 -16.9674 -16.6845 -16.6824 -15.8811 -15.8790 -15.6635 -15.6608 -9.3201 -9.3195 -8.8432 -8.8422 -5.1524 -5.1326 -4.9189 -4.9106 -4.5113 -4.4921 -3.8720 -3.8438 -2.8131 -2.7816 -2.5948 -2.5657 -1.7503 -1.7345 -1.0151 -0.9942 -0.6963 -0.6891 -0.2516 -0.2373 -0.0666 -0.0636 0.2772 0.2825 0.4203 0.4285 0.6231 0.6331 1.1558 1.1588 1.3529 1.3567 1.5260 1.5285 1.7042 1.7084 6.7076 6.7486 7.0448 7.0820 7.7133 7.7459 8.1229 8.1632 8.8780 8.9034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1854-0.1662 ( 4892 PWs) bands (ev): -18.8061 -18.8044 -18.3993 -18.3984 -16.9016 -16.9005 -16.7180 -16.7173 -15.8402 -15.8359 -15.7212 -15.7192 -9.2682 -9.2670 -8.9703 -8.9686 -5.1558 -5.1306 -4.8821 -4.8552 -4.5988 -4.5626 -3.7912 -3.7579 -2.9025 -2.8788 -2.5103 -2.4577 -1.6398 -1.6250 -1.1746 -1.1551 -0.6033 -0.5937 -0.3294 -0.3162 0.0066 0.0152 0.3164 0.3225 0.5312 0.5351 0.5929 0.6041 1.2110 1.2128 1.3958 1.3987 1.4275 1.4338 1.6318 1.6356 6.4782 6.5416 7.1755 7.2030 7.7312 7.7836 8.1294 8.1607 8.8426 8.8750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3708 0.0830 ( 4874 PWs) bands (ev): -18.6601 -18.6580 -18.4581 -18.4566 -16.8417 -16.8395 -16.7179 -16.7137 -16.0385 -16.0328 -15.8650 -15.8611 -8.9084 -8.9075 -8.7120 -8.7103 -5.3012 -5.2764 -4.9237 -4.9032 -4.4420 -4.4337 -4.1412 -4.1150 -2.6277 -2.6062 -2.4375 -2.3829 -1.5079 -1.4966 -1.2010 -1.1694 -0.9186 -0.9079 -0.7846 -0.7645 -0.1379 -0.1318 0.0900 0.0940 0.5263 0.5280 0.8256 0.8274 0.9053 0.9083 1.1937 1.1951 1.7054 1.7092 1.7500 1.7544 6.8561 6.9000 7.2057 7.2562 7.5937 7.6298 7.8451 7.8526 9.2454 9.2683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3708 0.2906 ( 4890 PWs) bands (ev): -18.5805 -18.5790 -18.5095 -18.5090 -16.9428 -16.9406 -16.6883 -16.6852 -16.0485 -16.0448 -15.8228 -15.8204 -8.9490 -8.9487 -8.5991 -8.5979 -5.2782 -5.2565 -4.9615 -4.9401 -4.3786 -4.3756 -4.1677 -4.1457 -2.6772 -2.6464 -2.5022 -2.4856 -1.6434 -1.6201 -1.0523 -1.0415 -0.8875 -0.8722 -0.7139 -0.6951 -0.0905 -0.0850 0.0758 0.0808 0.4310 0.4360 0.6892 0.6954 1.0219 1.0282 1.1439 1.1452 1.6706 1.6730 1.7645 1.7692 6.8308 6.8662 7.0268 7.0750 7.7136 7.7477 8.0056 8.0253 9.3559 9.3674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3708-0.3324 ( 4886 PWs) bands (ev): -18.6048 -18.6036 -18.4485 -18.4475 -16.9905 -16.9899 -16.7252 -16.7234 -16.0251 -16.0230 -15.8127 -15.8118 -8.9195 -8.9187 -8.5677 -8.5669 -5.2105 -5.1861 -4.9704 -4.9576 -4.4421 -4.4331 -4.0968 -4.0744 -2.8438 -2.8253 -2.5003 -2.4738 -1.6678 -1.6551 -1.0631 -1.0599 -0.8982 -0.8842 -0.5737 -0.5570 -0.0811 -0.0789 0.1575 0.1609 0.3136 0.3182 0.6024 0.6069 1.1582 1.1607 1.2600 1.2639 1.5190 1.5201 1.6884 1.6912 6.4127 6.4315 7.0295 7.0383 8.0151 8.0231 8.2731 8.2781 9.4365 9.4473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3708-0.1247 ( 4879 PWs) bands (ev): -18.6652 -18.6634 -18.4162 -18.4152 -16.9091 -16.9077 -16.7349 -16.7327 -16.0138 -16.0104 -15.8553 -15.8540 -8.8778 -8.8766 -8.6823 -8.6811 -5.2330 -5.2045 -4.9281 -4.9123 -4.5111 -4.4988 -4.0707 -4.0427 -2.8134 -2.7978 -2.4303 -2.3759 -1.5605 -1.5474 -1.1642 -1.1552 -0.9065 -0.9017 -0.6726 -0.6471 -0.0438 -0.0408 0.0661 0.0725 0.4957 0.5025 0.6385 0.6431 1.0283 1.0318 1.2782 1.2790 1.6045 1.6105 1.6869 1.6889 6.4843 6.5311 7.0646 7.0947 7.8780 7.9232 8.1751 8.1899 9.3435 9.3621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0283 0.0120 ( 4884 PWs) bands (ev): -18.8628 -18.8625 -18.4278 -18.4272 -16.8248 -16.8233 -16.7345 -16.7327 -15.7898 -15.7871 -15.5851 -15.5827 -9.5332 -9.5328 -9.1822 -9.1811 -5.1871 -5.1815 -4.8069 -4.7980 -4.6480 -4.6354 -3.7932 -3.7707 -2.8307 -2.8122 -2.5115 -2.4813 -1.5858 -1.5690 -1.4085 -1.3848 -0.3247 -0.3169 -0.2363 -0.2295 0.1713 0.1796 0.3425 0.3491 0.6326 0.6413 0.8203 0.8249 1.2614 1.2626 1.3979 1.4020 1.4865 1.4878 1.6996 1.7026 6.8954 6.9065 7.2934 7.3057 7.5943 7.6439 7.7580 7.7954 8.3139 8.3290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0283 0.2197 ( 4893 PWs) bands (ev): -18.7997 -18.7986 -18.4810 -18.4798 -16.9002 -16.8973 -16.6971 -16.6939 -15.8139 -15.8127 -15.5497 -15.5489 -9.5370 -9.5367 -9.1068 -9.1055 -5.1823 -5.1765 -4.8552 -4.8291 -4.5714 -4.5439 -3.9286 -3.9045 -2.7092 -2.6945 -2.5522 -2.5316 -1.7541 -1.7358 -1.2212 -1.1999 -0.4462 -0.4427 -0.1756 -0.1669 0.1832 0.1897 0.3661 0.3807 0.4533 0.4596 0.8045 0.8081 1.1879 1.1914 1.4005 1.4044 1.5382 1.5411 1.7917 1.7974 6.7556 6.7800 7.2031 7.2687 7.7328 7.7855 7.9198 8.0101 8.4806 8.5317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0283-0.4033 ( 4888 PWs) bands (ev): -18.7142 -18.7138 -18.5549 -18.5545 -16.9362 -16.9351 -16.6959 -16.6946 -15.7908 -15.7890 -15.5683 -15.5664 -9.5364 -9.5362 -9.0241 -9.0239 -5.1351 -5.1215 -4.9142 -4.8979 -4.5687 -4.5577 -3.9565 -3.9363 -2.7261 -2.7100 -2.5261 -2.5096 -1.7573 -1.7484 -1.2019 -1.1854 -0.4933 -0.4878 -0.0734 -0.0682 0.0762 0.0832 0.2421 0.2554 0.4640 0.4712 0.7930 0.7963 1.2179 1.2215 1.4013 1.4031 1.5514 1.5561 1.7991 1.8002 6.8127 6.8531 7.2441 7.2943 7.5145 7.6043 8.0200 8.0914 8.5733 8.5917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0283-0.1957 ( 4883 PWs) bands (ev): -18.8107 -18.8096 -18.4691 -18.4679 -16.8808 -16.8795 -16.7159 -16.7148 -15.7554 -15.7552 -15.6115 -15.6109 -9.5374 -9.5372 -9.0965 -9.0957 -5.1216 -5.1158 -4.9126 -4.8923 -4.6372 -4.6069 -3.8208 -3.8041 -2.8450 -2.8218 -2.5099 -2.4826 -1.6118 -1.6081 -1.3143 -1.3008 -0.4507 -0.4430 -0.1122 -0.1011 0.0605 0.0686 0.3974 0.4009 0.5165 0.5348 0.7520 0.7573 1.3063 1.3076 1.3469 1.3524 1.5529 1.5569 1.7137 1.7172 6.9597 7.0078 7.1964 7.2485 7.5112 7.5776 7.8521 7.9232 8.3935 8.4427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2137 0.0535 ( 4893 PWs) bands (ev): -18.7604 -18.7586 -18.4681 -18.4674 -16.8353 -16.8321 -16.7283 -16.7231 -15.8583 -15.8521 -15.7184 -15.7137 -9.2812 -9.2803 -9.0355 -9.0349 -5.2260 -5.2062 -4.8271 -4.8143 -4.4032 -4.3935 -4.2173 -4.1722 -2.7482 -2.7195 -2.5625 -2.5221 -1.4888 -1.4762 -1.3364 -1.3194 -0.6035 -0.5969 -0.2805 -0.2750 0.1298 0.1401 0.3119 0.3205 0.4669 0.4762 0.7674 0.7713 1.1241 1.1304 1.3303 1.3351 1.5726 1.5768 1.7653 1.7719 6.7954 6.8692 7.3041 7.3689 7.5132 7.5948 7.8998 7.9765 8.6147 8.6731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2137 0.2612 ( 4919 PWs) bands (ev): -18.6841 -18.6821 -18.5249 -18.5240 -16.9279 -16.9257 -16.6847 -16.6810 -15.8704 -15.8672 -15.6927 -15.6895 -9.2754 -9.2748 -8.9526 -8.9518 -5.2458 -5.2291 -4.8138 -4.8054 -4.4204 -4.4066 -4.2430 -4.2159 -2.7385 -2.6815 -2.5301 -2.5117 -1.6335 -1.6180 -1.2306 -1.2094 -0.5853 -0.5804 -0.2520 -0.2411 0.0263 0.0353 0.2284 0.2386 0.4776 0.4864 0.7400 0.7479 1.1259 1.1319 1.2397 1.2431 1.6342 1.6381 1.8198 1.8261 6.8782 6.9020 7.2508 7.2850 7.5707 7.5978 7.9932 8.0162 8.7388 8.7790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2137-0.3619 ( 4892 PWs) bands (ev): -18.6523 -18.6508 -18.5319 -18.5307 -16.9641 -16.9628 -16.7009 -16.6979 -15.8543 -15.8524 -15.6989 -15.6964 -9.2673 -9.2666 -8.8941 -8.8934 -5.1748 -5.1546 -4.8805 -4.8635 -4.4889 -4.4759 -4.1383 -4.1105 -2.8412 -2.8028 -2.5699 -2.5478 -1.5684 -1.5603 -1.2207 -1.2091 -0.5768 -0.5695 -0.1657 -0.1586 -0.0318 -0.0179 0.2357 0.2377 0.4194 0.4279 0.6862 0.6926 1.1317 1.1328 1.3433 1.3471 1.5306 1.5363 1.7746 1.7780 6.7998 6.8405 7.1778 7.2414 7.5674 7.5897 8.1011 8.1533 8.8403 8.8715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2137-0.1542 ( 4875 PWs) bands (ev): -18.7408 -18.7391 -18.4628 -18.4623 -16.8854 -16.8843 -16.7299 -16.7270 -15.8355 -15.8310 -15.7297 -15.7276 -9.2775 -9.2763 -8.9743 -8.9729 -5.1302 -5.1028 -4.9220 -4.9044 -4.4740 -4.4636 -4.0942 -4.0544 -2.9000 -2.8752 -2.5667 -2.5118 -1.4567 -1.4430 -1.2959 -1.2814 -0.6183 -0.6144 -0.2562 -0.2465 0.1846 0.1895 0.3527 0.3592 0.4647 0.4722 0.5766 0.5820 1.1556 1.1578 1.4070 1.4106 1.4792 1.4829 1.7150 1.7193 6.6767 6.7454 7.2855 7.3072 7.6303 7.7131 7.9737 8.0211 8.6787 8.7239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3991 0.0950 ( 4881 PWs) bands (ev): -18.5920 -18.5912 -18.5164 -18.5163 -16.8371 -16.8359 -16.7073 -16.7054 -16.0514 -16.0484 -15.8667 -15.8657 -8.9563 -8.9552 -8.6866 -8.6853 -5.2918 -5.2758 -4.9301 -4.9056 -4.5764 -4.5499 -4.0897 -4.0741 -2.6791 -2.6267 -2.5344 -2.5099 -1.5452 -1.5351 -1.2317 -1.2048 -0.9551 -0.9447 -0.6261 -0.6003 -0.0455 -0.0399 0.1798 0.1862 0.4884 0.4946 0.7972 0.7997 0.9588 0.9664 1.2427 1.2478 1.7019 1.7023 1.8117 1.8154 6.7614 6.8815 7.2106 7.3415 7.5878 7.7133 8.0011 8.1499 9.1782 9.1920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3991 0.3027 ( 4880 PWs) bands (ev): -18.5877 -18.5869 -18.4872 -18.4854 -16.9330 -16.9310 -16.6839 -16.6817 -16.0329 -16.0279 -15.8707 -15.8671 -8.8311 -8.8304 -8.7326 -8.7322 -5.3038 -5.2888 -4.8655 -4.8542 -4.6375 -4.6081 -4.0668 -4.0519 -2.8269 -2.7818 -2.4361 -2.4042 -1.5726 -1.5615 -1.2110 -1.1981 -0.9416 -0.9382 -0.5978 -0.5846 -0.0807 -0.0755 0.1160 0.1243 0.5511 0.5550 0.6828 0.6868 1.0805 1.0889 1.1633 1.1666 1.6900 1.6945 1.7831 1.7869 6.8317 6.8667 7.2537 7.2766 7.5012 7.5504 8.1807 8.2276 9.3453 9.3571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3991-0.3204 ( 4888 PWs) bands (ev): -18.5856 -18.5854 -18.4562 -18.4553 -16.9700 -16.9693 -16.7188 -16.7166 -16.0707 -16.0676 -15.8052 -15.8031 -8.8962 -8.8958 -8.6171 -8.6158 -5.2361 -5.2149 -4.9798 -4.9555 -4.4620 -4.4362 -4.1545 -4.1362 -2.8822 -2.8479 -2.5293 -2.5109 -1.5623 -1.5464 -1.2512 -1.2300 -0.8751 -0.8637 -0.4445 -0.4311 -0.0791 -0.0687 0.1500 0.1580 0.4329 0.4401 0.5895 0.5939 1.1119 1.1140 1.2971 1.3034 1.5474 1.5502 1.7072 1.7087 6.6399 6.6592 7.1727 7.1944 7.9169 7.9325 8.1650 8.1827 9.4031 9.4232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3991-0.1127 ( 4877 PWs) bands (ev): -18.5945 -18.5930 -18.4832 -18.4824 -16.8830 -16.8817 -16.7337 -16.7314 -16.0856 -16.0835 -15.8059 -15.8045 -8.9836 -8.9828 -8.6090 -8.6074 -5.2105 -5.1855 -5.0277 -5.0106 -4.4182 -4.3821 -4.1838 -4.1701 -2.7955 -2.7745 -2.5759 -2.5358 -1.5300 -1.5118 -1.2302 -1.2151 -0.9102 -0.8946 -0.4908 -0.4678 0.0171 0.0245 0.2022 0.2118 0.3529 0.3559 0.6653 0.6693 1.0240 1.0274 1.3062 1.3080 1.5998 1.6031 1.7436 1.7456 6.6074 6.6602 7.3151 7.3554 7.7319 7.7838 8.1662 8.2044 9.2698 9.3014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3425-0.0709 ( 4880 PWs) bands (ev): -18.6946 -18.6929 -18.4034 -18.4022 -16.8270 -16.8234 -16.7190 -16.7130 -16.0830 -16.0775 -15.8501 -15.8465 -8.9878 -8.9867 -8.6620 -8.6600 -5.2967 -5.2592 -4.9761 -4.9289 -4.7105 -4.6857 -3.8342 -3.8108 -2.7870 -2.7748 -2.3999 -2.3559 -1.6769 -1.6600 -1.2529 -1.2253 -0.8443 -0.8334 -0.7570 -0.7500 -0.0318 -0.0239 0.1567 0.1592 0.5082 0.5131 0.8577 0.8616 1.0451 1.0517 1.2792 1.2873 1.6410 1.6470 1.7312 1.7344 6.8244 6.9642 7.1965 7.3403 7.5530 7.6847 8.0720 8.2092 9.2704 9.3076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3425 0.1368 ( 4883 PWs) bands (ev): -18.6902 -18.6886 -18.3745 -18.3739 -16.9010 -16.9000 -16.7130 -16.7111 -16.0571 -16.0540 -15.8543 -15.8531 -8.8541 -8.8531 -8.7426 -8.7414 -5.2503 -5.2088 -4.9587 -4.9431 -4.6812 -4.6483 -3.8693 -3.8451 -2.8895 -2.8714 -2.4238 -2.3775 -1.6646 -1.6434 -1.2660 -1.2482 -0.9134 -0.9007 -0.5682 -0.5519 -0.0530 -0.0481 0.1150 0.1177 0.5068 0.5118 0.7851 0.7876 1.1398 1.1451 1.2779 1.2818 1.5996 1.6072 1.6461 1.6498 6.7006 6.7554 7.1743 7.2129 7.7583 7.8193 8.2327 8.2900 9.3681 9.3919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3425-0.4863 ( 4898 PWs) bands (ev): -18.6204 -18.6192 -18.4246 -18.4236 -16.9561 -16.9555 -16.7172 -16.7154 -16.0908 -16.0880 -15.7921 -15.7913 -8.9579 -8.9564 -8.5748 -8.5727 -5.2156 -5.1793 -5.0891 -5.0601 -4.5038 -4.4948 -3.9420 -3.9205 -2.8378 -2.8134 -2.5686 -2.5406 -1.8003 -1.7813 -1.1090 -1.0956 -0.8279 -0.8164 -0.4622 -0.4457 -0.0636 -0.0548 0.1159 0.1199 0.3187 0.3276 0.7223 0.7259 1.1857 1.1895 1.2472 1.2488 1.5643 1.5660 1.6726 1.6749 6.6534 6.6726 7.1895 7.1961 7.9883 8.0196 8.1874 8.2247 9.4348 9.4410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3425-0.2786 ( 4883 PWs) bands (ev): -18.6201 -18.6185 -18.4580 -18.4573 -16.8999 -16.8973 -16.7049 -16.7007 -16.1113 -16.1073 -15.7916 -15.7892 -9.0377 -9.0372 -8.5464 -8.5455 -5.2588 -5.2278 -5.1069 -5.0690 -4.5436 -4.5170 -3.9056 -3.8838 -2.7257 -2.7137 -2.5619 -2.5303 -1.7843 -1.7626 -1.1086 -1.0952 -0.7842 -0.7582 -0.6297 -0.6216 -0.0262 -0.0208 0.2017 0.2092 0.2662 0.2690 0.7436 0.7484 1.1333 1.1396 1.2254 1.2285 1.6272 1.6288 1.7544 1.7579 6.7601 6.8014 7.4146 7.4548 7.5931 7.6471 8.1696 8.2147 9.3252 9.3429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1571-0.0294 ( 4878 PWs) bands (ev): -18.8292 -18.8281 -18.3844 -18.3838 -16.8218 -16.8186 -16.7332 -16.7280 -15.9190 -15.9159 -15.6771 -15.6740 -9.3354 -9.3338 -8.9910 -8.9897 -5.2101 -5.1808 -4.8468 -4.8247 -4.7603 -4.7425 -3.6992 -3.6797 -2.8728 -2.8473 -2.4141 -2.3889 -1.6781 -1.6595 -1.4127 -1.4027 -0.4937 -0.4876 -0.2529 -0.2462 -0.0181 -0.0088 0.2585 0.2657 0.5763 0.5790 0.8431 0.8464 1.2797 1.2827 1.4053 1.4075 1.4542 1.4615 1.6105 1.6145 6.9257 7.0290 7.2402 7.3192 7.5319 7.6278 7.9659 8.0618 8.7130 8.7596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1571 0.1782 ( 4881 PWs) bands (ev): -18.7922 -18.7909 -18.4045 -18.4034 -16.8921 -16.8901 -16.7060 -16.7053 -15.9141 -15.9108 -15.6697 -15.6676 -9.2986 -9.2973 -8.9737 -8.9720 -5.1635 -5.1425 -4.9537 -4.9219 -4.6318 -4.5877 -3.7765 -3.7569 -2.8606 -2.8272 -2.4843 -2.4563 -1.8265 -1.8108 -1.2309 -1.2059 -0.5502 -0.5435 -0.1869 -0.1739 0.0138 0.0214 0.2386 0.2425 0.6052 0.6136 0.6885 0.7027 1.2587 1.2604 1.3239 1.3260 1.5142 1.5190 1.6484 1.6499 6.6981 6.7588 7.1982 7.2408 7.8160 7.8644 8.1338 8.1505 8.8478 8.8805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1571-0.4448 ( 4895 PWs) bands (ev): -18.6948 -18.6939 -18.4956 -18.4944 -16.9366 -16.9360 -16.6961 -16.6947 -15.9269 -15.9236 -15.6431 -15.6410 -9.3371 -9.3363 -8.8533 -8.8521 -5.1328 -5.1252 -5.0392 -5.0142 -4.5642 -4.5420 -3.8274 -3.8212 -2.7775 -2.7454 -2.5402 -2.5290 -1.8940 -1.8799 -1.1101 -1.0942 -0.5774 -0.5695 -0.2512 -0.2365 0.0700 0.0788 0.2266 0.2322 0.4654 0.4709 0.6394 0.6483 1.1984 1.2024 1.3436 1.3465 1.5776 1.5793 1.7081 1.7113 6.7625 6.7973 7.2327 7.2637 7.7474 7.8264 8.1544 8.2142 8.8843 8.9037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1571-0.2371 ( 4906 PWs) bands (ev): -18.7547 -18.7532 -18.4526 -18.4513 -16.8886 -16.8856 -16.7025 -16.6978 -15.9310 -15.9278 -15.6508 -15.6478 -9.3694 -9.3687 -8.8755 -8.8752 -5.1674 -5.1418 -5.0270 -4.9987 -4.6343 -4.6032 -3.7669 -3.7513 -2.8144 -2.7874 -2.4480 -2.4197 -1.8199 -1.8057 -1.2033 -1.1799 -0.5528 -0.5447 -0.3112 -0.2988 0.0681 0.0765 0.3107 0.3130 0.4176 0.4234 0.6495 0.6615 1.2781 1.2829 1.3788 1.3829 1.5465 1.5490 1.6868 1.6931 6.9664 7.0145 7.3130 7.3469 7.6104 7.6562 8.0067 8.0749 8.7324 8.7851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0566 0.0241 ( 4873 PWs) bands (ev): -18.7336 -18.7330 -18.5600 -18.5592 -16.8227 -16.8218 -16.7222 -16.7211 -15.7504 -15.7477 -15.6267 -15.6242 -9.5394 -9.5392 -9.2050 -9.2042 -5.1700 -5.1658 -4.8785 -4.8742 -4.4966 -4.4714 -4.1809 -4.1512 -2.7873 -2.7722 -2.5529 -2.5323 -1.6295 -1.6227 -1.4179 -1.4071 -0.3032 -0.3002 -0.1799 -0.1767 0.1422 0.1485 0.4301 0.4348 0.7056 0.7119 0.8333 0.8370 1.2906 1.2916 1.4695 1.4697 1.6144 1.6172 1.7934 1.7953 7.0877 7.1003 7.3387 7.4064 7.5725 7.6520 7.8754 7.9178 8.0899 8.1251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0566 0.2318 ( 4902 PWs) bands (ev): -18.6926 -18.6918 -18.5756 -18.5748 -16.8786 -16.8772 -16.7207 -16.7193 -15.7730 -15.7720 -15.5965 -15.5955 -9.5145 -9.5142 -9.1427 -9.1416 -5.1591 -5.1546 -4.9124 -4.8984 -4.4609 -4.4447 -4.2884 -4.2654 -2.7196 -2.6885 -2.5625 -2.5245 -1.6707 -1.6546 -1.3496 -1.3357 -0.2696 -0.2658 -0.2180 -0.2109 0.1400 0.1454 0.3272 0.3352 0.6253 0.6282 0.8378 0.8408 1.2680 1.2720 1.4007 1.4049 1.6298 1.6344 1.8516 1.8551 6.8180 6.8475 7.3221 7.3702 7.7508 7.7667 8.1046 8.1363 8.3419 8.3576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0566-0.3913 ( 4883 PWs) bands (ev): -18.6587 -18.6581 -18.5828 -18.5823 -16.9156 -16.9147 -16.7377 -16.7366 -15.7507 -15.7489 -15.6168 -15.6149 -9.4900 -9.4898 -9.0719 -9.0717 -5.1289 -5.1185 -4.9499 -4.9383 -4.5653 -4.5494 -4.2557 -4.2352 -2.7134 -2.7056 -2.5072 -2.5001 -1.6003 -1.5884 -1.3652 -1.3501 -0.2975 -0.2926 -0.1454 -0.1402 0.0334 0.0386 0.2175 0.2232 0.6159 0.6192 0.8251 0.8273 1.2898 1.2928 1.3746 1.3759 1.5938 1.5970 1.8920 1.8929 6.7579 6.7699 7.2938 7.3160 7.6952 7.7397 8.1858 8.2359 8.5500 8.5689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0566-0.1836 ( 4889 PWs) bands (ev): -18.7097 -18.7089 -18.5579 -18.5573 -16.8626 -16.8620 -16.7366 -16.7361 -15.7012 -15.7000 -15.6712 -15.6694 -9.5157 -9.5155 -9.1354 -9.1347 -5.1121 -5.1040 -4.9556 -4.9443 -4.5779 -4.5550 -4.1546 -4.1319 -2.7953 -2.7637 -2.5402 -2.4971 -1.5691 -1.5573 -1.4234 -1.4056 -0.3262 -0.3219 -0.1628 -0.1555 0.0910 0.0943 0.3618 0.3675 0.6412 0.6471 0.8295 0.8315 1.3102 1.3129 1.3932 1.3977 1.6305 1.6326 1.8176 1.8211 6.9421 6.9902 7.3364 7.3873 7.5409 7.5955 7.9950 8.0477 8.3253 8.3535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2420 0.0655 ( 4889 PWs) bands (ev): -18.6359 -18.6349 -18.5844 -18.5840 -16.8261 -16.8244 -16.7146 -16.7113 -15.8684 -15.8652 -15.7257 -15.7234 -9.3288 -9.3270 -9.0236 -9.0223 -5.2029 -5.1793 -4.8749 -4.8620 -4.6019 -4.5621 -4.1555 -4.1377 -2.8224 -2.7637 -2.5906 -2.5795 -1.5665 -1.5568 -1.3802 -1.3647 -0.6148 -0.6105 -0.1523 -0.1456 0.1589 0.1624 0.4158 0.4248 0.5063 0.5190 0.7539 0.7593 1.2145 1.2212 1.3974 1.4025 1.6252 1.6314 1.8327 1.8371 6.9582 7.0071 7.2957 7.3121 7.7567 7.7944 8.0577 8.1230 8.4507 8.5034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2420 0.2732 ( 4889 PWs) bands (ev): -18.6150 -18.6149 -18.5748 -18.5733 -16.8889 -16.8872 -16.7151 -16.7121 -15.8364 -15.8295 -15.7541 -15.7492 -9.2600 -9.2588 -8.9868 -8.9863 -5.2386 -5.2195 -4.8807 -4.8763 -4.6444 -4.6024 -4.1533 -4.1352 -2.8468 -2.7938 -2.4768 -2.4489 -1.6171 -1.6117 -1.3601 -1.3399 -0.5758 -0.5687 -0.2080 -0.1998 0.1475 0.1513 0.2101 0.2284 0.4984 0.5073 0.7935 0.7996 1.2441 1.2491 1.3193 1.3264 1.6892 1.6936 1.8399 1.8430 6.8319 6.8518 7.2502 7.2795 7.8193 7.8469 8.1379 8.1945 8.7217 8.7668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2420-0.3498 ( 4893 PWs) bands (ev): -18.6189 -18.6185 -18.5433 -18.5422 -16.9252 -16.9238 -16.7282 -16.7249 -15.8957 -15.8911 -15.6892 -15.6867 -9.2471 -9.2463 -8.9398 -8.9389 -5.2012 -5.1774 -4.9586 -4.9299 -4.5362 -4.5033 -4.2386 -4.2125 -2.8182 -2.7719 -2.5509 -2.5374 -1.5141 -1.4977 -1.4148 -1.3990 -0.5309 -0.5259 -0.0550 -0.0476 0.0250 0.0350 0.1540 0.1573 0.5272 0.5344 0.7286 0.7331 1.1471 1.1504 1.3844 1.3906 1.5860 1.5889 1.8282 1.8293 6.9426 6.9600 7.3883 7.4179 7.5929 7.6666 8.0994 8.1555 8.8667 8.9028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2420-0.1421 ( 4874 PWs) bands (ev): -18.6373 -18.6364 -18.5564 -18.5557 -16.8646 -16.8629 -16.7258 -16.7223 -15.9124 -15.9092 -15.6776 -15.6755 -9.3138 -9.3126 -8.9793 -8.9777 -5.1100 -5.0788 -5.0260 -5.0000 -4.4377 -4.4032 -4.2626 -4.2499 -2.8704 -2.8338 -2.5873 -2.5470 -1.5504 -1.5399 -1.3481 -1.3410 -0.5826 -0.5765 -0.0576 -0.0498 0.1012 0.1058 0.3485 0.3590 0.5403 0.5482 0.6776 0.6814 1.1667 1.1699 1.4003 1.4046 1.5603 1.5634 1.7951 1.7987 7.1262 7.2458 7.3232 7.3658 7.6332 7.7422 7.8756 7.9198 8.6069 8.6465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4274 0.1070 ( 4877 PWs) bands (ev): -18.6243 -18.6239 -18.4596 -18.4582 -16.8213 -16.8205 -16.6968 -16.6953 -16.1065 -16.1040 -15.8546 -15.8532 -9.0409 -9.0397 -8.6460 -8.6440 -5.2812 -5.2618 -5.0127 -4.9860 -4.7650 -4.7401 -3.8745 -3.8613 -2.8731 -2.8335 -2.5195 -2.5044 -1.6815 -1.6625 -1.3309 -1.3079 -0.8632 -0.8561 -0.5890 -0.5712 0.1374 0.1419 0.2074 0.2103 0.5253 0.5290 0.7910 0.7940 1.1648 1.1720 1.3612 1.3665 1.6678 1.6692 1.7959 1.7977 6.8275 6.8956 7.1400 7.2042 7.9885 8.0521 8.3074 8.3788 9.1385 9.1493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4274 0.3147 ( 4871 PWs) bands (ev): -18.6197 -18.6193 -18.4329 -18.4315 -16.8844 -16.8829 -16.6938 -16.6915 -16.1065 -16.1013 -15.8511 -15.8477 -8.9261 -8.9242 -8.6850 -8.6838 -5.3274 -5.3027 -4.9965 -4.9788 -4.7131 -4.6719 -3.9226 -3.8982 -2.9273 -2.8866 -2.4757 -2.4467 -1.6237 -1.6130 -1.3793 -1.3553 -0.8436 -0.8385 -0.5544 -0.5488 0.0570 0.0622 0.1230 0.1315 0.5309 0.5370 0.7630 0.7665 1.2222 1.2251 1.3143 1.3201 1.6804 1.6860 1.7365 1.7398 6.9130 6.9291 7.2789 7.2979 7.8522 7.8916 8.2517 8.2830 9.3501 9.3581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4274-0.3083 ( 4877 PWs) bands (ev): -18.5941 -18.5939 -18.4325 -18.4314 -16.9190 -16.9183 -16.7054 -16.7027 -16.1601 -16.1561 -15.7894 -15.7872 -8.9203 -8.9202 -8.6535 -8.6524 -5.2776 -5.2542 -5.0649 -5.0350 -4.5417 -4.5154 -4.0378 -4.0170 -2.8841 -2.8441 -2.6024 -2.5888 -1.6472 -1.6346 -1.3480 -1.3402 -0.7824 -0.7754 -0.3331 -0.3231 -0.0106 -0.0045 0.0539 0.0605 0.5322 0.5356 0.7195 0.7230 1.1003 1.1030 1.3260 1.3315 1.6183 1.6248 1.6962 1.7009 7.1462 7.1630 7.4429 7.4721 7.7341 7.7613 8.0074 8.0380 9.4128 9.4198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4274-0.1007 ( 4875 PWs) bands (ev): -18.5971 -18.5969 -18.4616 -18.4605 -16.8568 -16.8560 -16.7085 -16.7064 -16.1598 -16.1579 -15.7931 -15.7913 -9.0313 -9.0302 -8.6189 -8.6163 -5.2251 -5.1835 -5.1073 -5.0876 -4.6021 -4.5584 -3.9938 -3.9699 -2.8514 -2.8089 -2.6388 -2.6124 -1.6354 -1.6321 -1.3047 -1.2968 -0.8592 -0.8499 -0.3888 -0.3707 0.0758 0.0876 0.1321 0.1353 0.5203 0.5291 0.7541 0.7568 1.1052 1.1103 1.3350 1.3366 1.5998 1.6040 1.7547 1.7586 6.9724 7.0264 7.4922 7.5404 7.7132 7.7307 8.1785 8.2019 9.1970 9.2057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3142-0.0589 ( 4865 PWs) bands (ev): -18.6768 -18.6760 -18.3995 -18.3992 -16.8155 -16.8135 -16.7025 -16.6984 -16.1248 -16.1216 -15.8456 -15.8438 -9.0537 -9.0529 -8.6377 -8.6361 -5.2832 -5.2465 -5.0475 -5.0170 -4.7857 -4.7694 -3.7658 -3.7595 -2.9092 -2.8906 -2.4583 -2.4476 -1.7345 -1.7206 -1.3681 -1.3574 -0.7750 -0.7659 -0.6601 -0.6467 0.1034 0.1091 0.1866 0.1901 0.5502 0.5538 0.8392 0.8426 1.2412 1.2447 1.4008 1.4056 1.6103 1.6149 1.7294 1.7324 6.8614 6.9300 7.1671 7.2374 7.9117 8.0412 8.2886 8.4242 9.1442 9.1691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3142 0.1488 ( 4886 PWs) bands (ev): -18.6601 -18.6593 -18.3905 -18.3901 -16.8701 -16.8694 -16.6925 -16.6907 -16.1503 -16.1480 -15.8160 -15.8142 -8.9766 -8.9753 -8.6768 -8.6746 -5.2512 -5.1967 -5.0895 -5.0595 -4.6737 -4.6303 -3.8738 -3.8477 -2.9078 -2.8813 -2.5379 -2.5100 -1.7129 -1.6930 -1.3590 -1.3425 -0.8395 -0.8331 -0.4580 -0.4477 0.0349 0.0396 0.1557 0.1640 0.5629 0.5667 0.8212 0.8247 1.2025 1.2065 1.3190 1.3201 1.5768 1.5815 1.6984 1.7010 7.0380 7.0819 7.4403 7.4954 7.6660 7.7339 8.1683 8.2341 9.2285 9.2533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3142-0.4743 ( 4871 PWs) bands (ev): -18.6136 -18.6130 -18.4147 -18.4140 -16.9073 -16.9068 -16.7074 -16.7050 -16.1700 -16.1662 -15.7838 -15.7825 -8.9598 -8.9586 -8.6264 -8.6251 -5.2623 -5.2511 -5.1043 -5.0894 -4.5563 -4.5396 -3.9276 -3.9220 -2.8402 -2.8103 -2.6160 -2.6054 -1.8220 -1.8086 -1.2544 -1.2436 -0.7458 -0.7329 -0.3490 -0.3388 -0.0443 -0.0404 0.0685 0.0713 0.5022 0.5070 0.7788 0.7822 1.1444 1.1467 1.2997 1.3014 1.5855 1.5880 1.7090 1.7114 7.1130 7.1341 7.4887 7.5057 7.7776 7.8026 8.0523 8.0789 9.3852 9.3942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3142-0.2666 ( 4866 PWs) bands (ev): -18.6333 -18.6325 -18.4212 -18.4208 -16.8546 -16.8521 -16.7165 -16.7122 -16.1476 -16.1428 -15.8099 -15.8070 -9.0335 -9.0323 -8.5902 -8.5895 -5.2967 -5.2799 -5.1004 -5.0925 -4.6704 -4.6301 -3.8403 -3.8196 -2.8787 -2.8554 -2.5108 -2.4886 -1.7718 -1.7599 -1.3148 -1.2971 -0.7589 -0.7405 -0.5253 -0.5195 0.0200 0.0305 0.1448 0.1510 0.4514 0.4601 0.7844 0.7894 1.2589 1.2616 1.3421 1.3480 1.6184 1.6229 1.7302 1.7330 6.8889 6.9154 7.3651 7.3898 7.8433 7.8901 8.3385 8.3860 9.2602 9.2715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1288-0.0174 ( 4883 PWs) bands (ev): -18.7396 -18.7392 -18.4720 -18.4708 -16.8185 -16.8171 -16.7160 -16.7131 -15.9104 -15.9077 -15.6978 -15.6946 -9.3569 -9.3550 -9.0023 -9.0001 -5.1929 -5.1626 -4.8856 -4.8807 -4.7739 -4.7475 -3.8837 -3.8712 -2.8805 -2.8310 -2.5269 -2.5174 -1.6638 -1.6414 -1.4384 -1.4138 -0.5176 -0.5133 -0.1797 -0.1717 0.0672 0.0720 0.3392 0.3463 0.6111 0.6155 0.8031 0.8069 1.3564 1.3612 1.4150 1.4191 1.5674 1.5695 1.7302 1.7336 7.0262 7.0935 7.3838 7.4390 7.5570 7.6868 8.0572 8.1963 8.4611 8.4949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1288 0.1903 ( 4894 PWs) bands (ev): -18.7087 -18.7081 -18.4808 -18.4795 -16.8698 -16.8690 -16.7083 -16.7072 -15.9479 -15.9447 -15.6545 -15.6522 -9.3246 -9.3233 -8.9816 -8.9797 -5.1435 -5.1262 -5.0243 -4.9912 -4.6024 -4.5618 -4.0101 -3.9924 -2.8262 -2.7697 -2.5725 -2.5445 -1.7698 -1.7581 -1.3092 -1.2958 -0.4954 -0.4907 -0.0720 -0.0647 0.0383 0.0455 0.2902 0.2969 0.6179 0.6276 0.7270 0.7334 1.2258 1.2275 1.3397 1.3424 1.6088 1.6125 1.7365 1.7400 7.0967 7.1348 7.3485 7.3987 7.7554 7.8328 7.9688 8.0408 8.6588 8.7040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1288-0.4328 ( 4892 PWs) bands (ev): -18.6570 -18.6567 -18.5091 -18.5079 -16.9063 -16.9058 -16.7266 -16.7246 -15.9368 -15.9319 -15.6587 -15.6561 -9.2970 -9.2961 -8.9081 -8.9069 -5.1862 -5.1586 -5.0508 -5.0108 -4.6000 -4.5701 -4.0427 -4.0240 -2.7799 -2.7342 -2.5299 -2.5233 -1.7725 -1.7588 -1.3023 -1.2859 -0.4181 -0.4114 -0.2384 -0.2316 0.1158 0.1309 0.1867 0.1937 0.5295 0.5337 0.7076 0.7143 1.2007 1.2035 1.3607 1.3643 1.6230 1.6244 1.7785 1.7818 6.8994 6.9199 7.4366 7.4751 7.7260 7.7781 8.1459 8.1978 8.8882 8.9054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1288-0.2251 ( 4888 PWs) bands (ev): -18.6982 -18.6974 -18.4906 -18.4895 -16.8582 -16.8559 -16.7325 -16.7286 -15.8950 -15.8904 -15.7053 -15.7023 -9.3283 -9.3271 -8.9298 -8.9290 -5.1812 -5.1570 -5.0303 -5.0275 -4.6953 -4.6554 -3.9336 -3.9164 -2.8705 -2.8272 -2.4568 -2.4338 -1.6958 -1.6769 -1.3845 -1.3579 -0.4671 -0.4599 -0.3132 -0.3043 0.1104 0.1115 0.3187 0.3308 0.4601 0.4659 0.7467 0.7563 1.3095 1.3146 1.4477 1.4536 1.6320 1.6355 1.7431 1.7492 6.8956 6.9272 7.3103 7.3466 7.7362 7.7854 8.2434 8.3272 8.6679 8.6951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.3709 ev ! total energy = -240.56444607 Ry Harris-Foulkes estimate = -240.56444608 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -110.21148565 Ry hartree contribution = 80.14397036 Ry xc contribution = -60.57847019 Ry ewald contribution = -149.91846060 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file H2SeO3.save init_run : 6.55s CPU 3.47s WALL ( 1 calls) electrons : 268.15s CPU 140.86s WALL ( 1 calls) Called by init_run: wfcinit : 5.68s CPU 2.96s WALL ( 1 calls) potinit : 0.37s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 238.38s CPU 125.06s WALL ( 14 calls) sum_band : 28.92s CPU 15.33s WALL ( 14 calls) v_of_rho : 0.16s CPU 0.08s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.16s CPU 0.08s WALL ( 15 calls) newd : 0.44s CPU 0.23s WALL ( 15 calls) mix_rho : 0.11s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.23s WALL ( 1479 calls) cegterg : 235.17s CPU 123.35s WALL ( 714 calls) Called by sum_band: sum_band:bec : 1.63s CPU 0.87s WALL ( 714 calls) addusdens : 0.38s CPU 0.20s WALL ( 14 calls) Called by *egterg: h_psi : 143.48s CPU 76.34s WALL ( 2879 calls) s_psi : 5.51s CPU 2.82s WALL ( 2879 calls) g_psi : 0.22s CPU 0.13s WALL ( 2114 calls) cdiaghg : 65.13s CPU 33.49s WALL ( 2828 calls) cegterg:over : 9.59s CPU 4.93s WALL ( 2114 calls) cegterg:upda : 6.80s CPU 3.48s WALL ( 2114 calls) cegterg:last : 2.57s CPU 1.33s WALL ( 726 calls) cdiaghg:chol : 3.72s CPU 1.86s WALL ( 2828 calls) cdiaghg:inve : 2.18s CPU 1.16s WALL ( 2828 calls) cdiaghg:para : 4.07s CPU 2.00s WALL ( 5656 calls) Called by h_psi: h_psi:vloc : 127.77s CPU 68.18s WALL ( 2879 calls) h_psi:vnl : 15.26s CPU 7.91s WALL ( 2879 calls) add_vuspsi : 7.44s CPU 3.75s WALL ( 2879 calls) General routines calbec : 10.32s CPU 5.47s WALL ( 3593 calls) fft : 0.46s CPU 0.23s WALL ( 449 calls) ffts : 0.07s CPU 0.04s WALL ( 116 calls) fftw : 140.87s CPU 75.33s WALL ( 589924 calls) interpolate : 0.18s CPU 0.09s WALL ( 116 calls) Parallel routines fft_scatter : 73.14s CPU 38.75s WALL ( 590489 calls) PWSCF : 4m38.97s CPU 2m30.14s WALL This run was terminated on: 4: 2:31 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=