Program PWSCF v.5.4.0 starts on 22Mar2017 at 3:44:52 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 48 13 2123 2073 303 Max 50 49 14 2127 2093 308 Sum 3563 3515 977 152967 150127 21983 bravais-lattice index = 14 lattice parameter (alat) = 11.7452 a.u. unit-cell volume = 1553.1908 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 5 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 80.0000 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)= 11.745171 celldm(2)= 1.000000 celldm(3)= 1.045746 celldm(4)= 0.286463 celldm(5)= 0.286463 celldm(6)= 0.034114 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.034114 0.999418 0.000000 ) a(3) = ( 0.299567 0.289516 0.959179 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.034134 -0.302013 ) b(2) = ( 0.000000 1.000582 -0.302013 ) b(3) = ( 0.000000 0.000000 1.042558 ) 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 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 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. # 5 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Mn 15.00 54.93800 Mn( 1.00) P 5.00 30.97380 P( 1.00) H 1.00 1.00790 H( 1.00) Cs 9.00 132.90550 Cs( 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= 36 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 0.2606396), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5212791), wk = 0.0156250 k( 4) = ( 0.0000000 0.2501456 -0.0755033), wk = 0.0312500 k( 5) = ( 0.0000000 0.2501456 0.1851363), wk = 0.0312500 k( 6) = ( 0.0000000 0.2501456 -0.5967824), wk = 0.0312500 k( 7) = ( 0.0000000 0.2501456 -0.3361428), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5002912 0.1510065), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5002912 0.4116461), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5002912 -0.3702726), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0085336 -0.0755033), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0085336 0.1851363), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0085336 -0.5967824), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0085336 -0.3361428), wk = 0.0312500 k( 15) = ( 0.2500000 0.2416120 -0.1510065), wk = 0.0312500 k( 16) = ( 0.2500000 0.2416120 0.1096330), wk = 0.0312500 k( 17) = ( 0.2500000 0.2416120 -0.6722856), wk = 0.0312500 k( 18) = ( 0.2500000 0.2416120 -0.4116461), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5088248 0.0755033), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5088248 0.3361428), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5088248 -0.4457759), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5088248 -0.1851363), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2586792 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2586792 0.2606396), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2586792 -0.5212791), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2586792 -0.2606396), wk = 0.0312500 k( 27) = ( -0.5000000 0.0170671 0.1510065), wk = 0.0156250 k( 28) = ( -0.5000000 0.0170671 0.4116461), wk = 0.0312500 k( 29) = ( -0.5000000 0.0170671 -0.3702726), wk = 0.0156250 k( 30) = ( -0.5000000 0.2672127 0.0755033), wk = 0.0312500 k( 31) = ( -0.5000000 0.2672127 0.3361428), wk = 0.0312500 k( 32) = ( -0.5000000 0.2672127 -0.4457759), wk = 0.0312500 k( 33) = ( -0.5000000 0.2672127 -0.1851363), wk = 0.0312500 k( 34) = ( -0.5000000 -0.4832241 0.3020130), wk = 0.0156250 k( 35) = ( -0.5000000 -0.4832241 0.5626526), wk = 0.0312500 k( 36) = ( -0.5000000 -0.4832241 -0.2192661), 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 = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 152967 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 150127 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.01 Mb ( 554, 120) NL pseudopotentials 1.44 Mb ( 277, 340) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2126) G-vector shells 0.02 Mb ( 2081) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.06 Mb ( 554, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.25 Mb ( 340, 2, 120) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 99.96079, renormalised to 100.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 14.9 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 66.3 secs total energy = -610.37638981 Ry Harris-Foulkes estimate = -613.58849588 Ry estimated scf accuracy < 4.34345768 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-03, avg # of iterations = 4.1 total cpu time spent up to now is 114.3 secs total energy = -607.49636458 Ry Harris-Foulkes estimate = -615.95595247 Ry estimated scf accuracy < 27.37827528 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-03, avg # of iterations = 5.0 total cpu time spent up to now is 150.7 secs total energy = -610.52419788 Ry Harris-Foulkes estimate = -613.77423277 Ry estimated scf accuracy < 17.11231420 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-03, avg # of iterations = 4.5 total cpu time spent up to now is 184.5 secs total energy = -612.34739023 Ry Harris-Foulkes estimate = -612.45446407 Ry estimated scf accuracy < 0.55821465 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-04, avg # of iterations = 6.7 total cpu time spent up to now is 232.4 secs total energy = -612.43887626 Ry Harris-Foulkes estimate = -612.48083464 Ry estimated scf accuracy < 0.20946210 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 2.0 total cpu time spent up to now is 260.6 secs total energy = -612.43806232 Ry Harris-Foulkes estimate = -612.47002435 Ry estimated scf accuracy < 0.16426194 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 2.1 total cpu time spent up to now is 288.7 secs total energy = -612.44365512 Ry Harris-Foulkes estimate = -612.44872123 Ry estimated scf accuracy < 0.02258810 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-05, avg # of iterations = 7.1 total cpu time spent up to now is 340.4 secs total energy = -612.44806831 Ry Harris-Foulkes estimate = -612.45425225 Ry estimated scf accuracy < 0.05536852 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-05, avg # of iterations = 1.0 total cpu time spent up to now is 364.6 secs total energy = -612.45085235 Ry Harris-Foulkes estimate = -612.45167286 Ry estimated scf accuracy < 0.00380404 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-06, avg # of iterations = 3.8 total cpu time spent up to now is 396.0 secs total energy = -612.45043832 Ry Harris-Foulkes estimate = -612.45149900 Ry estimated scf accuracy < 0.00606956 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-06, avg # of iterations = 1.0 total cpu time spent up to now is 421.0 secs total energy = -612.45090723 Ry Harris-Foulkes estimate = -612.45115045 Ry estimated scf accuracy < 0.00162082 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 2.5 total cpu time spent up to now is 448.6 secs total energy = -612.45100268 Ry Harris-Foulkes estimate = -612.45106470 Ry estimated scf accuracy < 0.00024463 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-07, avg # of iterations = 4.0 total cpu time spent up to now is 490.3 secs total energy = -612.45109545 Ry Harris-Foulkes estimate = -612.45116448 Ry estimated scf accuracy < 0.00054047 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-07, avg # of iterations = 1.1 total cpu time spent up to now is 513.3 secs total energy = -612.45110435 Ry Harris-Foulkes estimate = -612.45112712 Ry estimated scf accuracy < 0.00007145 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-08, avg # of iterations = 3.0 total cpu time spent up to now is 543.5 secs total energy = -612.45111270 Ry Harris-Foulkes estimate = -612.45111712 Ry estimated scf accuracy < 0.00002017 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 2.5 total cpu time spent up to now is 570.3 secs total energy = -612.45111214 Ry Harris-Foulkes estimate = -612.45111557 Ry estimated scf accuracy < 0.00001753 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 2.1 total cpu time spent up to now is 598.1 secs total energy = -612.45111263 Ry Harris-Foulkes estimate = -612.45111613 Ry estimated scf accuracy < 0.00002309 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 2.0 total cpu time spent up to now is 624.7 secs total energy = -612.45111417 Ry Harris-Foulkes estimate = -612.45111477 Ry estimated scf accuracy < 0.00000230 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-09, avg # of iterations = 4.0 total cpu time spent up to now is 666.4 secs total energy = -612.45111489 Ry Harris-Foulkes estimate = -612.45111537 Ry estimated scf accuracy < 0.00000281 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-09, avg # of iterations = 1.0 total cpu time spent up to now is 693.0 secs total energy = -612.45111486 Ry Harris-Foulkes estimate = -612.45111505 Ry estimated scf accuracy < 0.00000142 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-09, avg # of iterations = 2.0 total cpu time spent up to now is 720.0 secs total energy = -612.45111491 Ry Harris-Foulkes estimate = -612.45111500 Ry estimated scf accuracy < 0.00000053 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-10, avg # of iterations = 1.0 total cpu time spent up to now is 745.6 secs total energy = -612.45111485 Ry Harris-Foulkes estimate = -612.45111496 Ry estimated scf accuracy < 0.00000026 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-10, avg # of iterations = 3.9 total cpu time spent up to now is 783.7 secs total energy = -612.45111491 Ry Harris-Foulkes estimate = -612.45111497 Ry estimated scf accuracy < 0.00000022 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-10, avg # of iterations = 1.0 total cpu time spent up to now is 808.3 secs total energy = -612.45111492 Ry Harris-Foulkes estimate = -612.45111493 Ry estimated scf accuracy < 0.00000002 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-11, avg # of iterations = 4.0 total cpu time spent up to now is 849.4 secs total energy = -612.45111494 Ry Harris-Foulkes estimate = -612.45111494 Ry estimated scf accuracy < 0.00000002 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-11, avg # of iterations = 2.0 total cpu time spent up to now is 876.6 secs total energy = -612.45111494 Ry Harris-Foulkes estimate = -612.45111494 Ry estimated scf accuracy < 0.00000002 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-11, avg # of iterations = 2.0 total cpu time spent up to now is 903.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18773 PWs) bands (ev): -74.0398 -74.0398 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.9214 -18.9214 -17.9452 -17.9452 -16.8680 -16.8680 -15.9728 -15.9728 -15.5146 -15.5146 -15.2464 -15.2464 -14.7216 -14.7216 -14.7148 -14.7148 -14.4468 -14.4468 -14.4180 -14.4180 -14.0098 -14.0098 -7.6121 -7.6121 -6.1346 -6.1346 -4.7415 -4.7415 -4.0265 -4.0265 -3.5354 -3.5354 -3.0127 -3.0127 -2.6878 -2.6878 -2.5915 -2.5915 -2.3363 -2.3363 -1.8923 -1.8923 -1.6759 -1.6759 -1.4053 -1.4053 -1.1227 -1.1227 -0.9980 -0.9980 -0.9664 -0.9664 -0.8514 -0.8514 -0.6874 -0.6874 0.0455 0.0455 0.3065 0.3065 0.8602 0.8602 0.9071 0.9071 1.0760 1.0760 1.2402 1.2402 1.3688 1.3688 1.4131 1.4131 1.5271 1.5271 1.8028 1.8028 1.8625 1.8625 1.9949 1.9949 2.2849 2.2849 2.3091 2.3091 2.5174 2.5174 2.9002 2.9002 5.2011 5.2011 5.2455 5.2455 5.3380 5.3380 6.2287 6.2287 6.7594 6.7594 8.7079 8.7079 10.6318 10.6318 10.9884 10.9884 11.3276 11.3276 11.4898 11.4898 11.5457 11.5457 11.7207 11.7207 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 0.6609 0.6609 0.0696 0.0696 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2606 ( 18773 PWs) bands (ev): -74.0399 -74.0399 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.8954 -18.8953 -18.0170 -18.0168 -16.7481 -16.7476 -16.1127 -16.1114 -15.4374 -15.4370 -15.2447 -15.2444 -14.7411 -14.7365 -14.7060 -14.7010 -14.4540 -14.4531 -14.4419 -14.4415 -13.9869 -13.9868 -7.5710 -7.5704 -6.3855 -6.3844 -4.4026 -4.4019 -3.9437 -3.9418 -3.5944 -3.5934 -3.0191 -2.9430 -2.7520 -2.6711 -2.5675 -2.5412 -2.3324 -2.2828 -1.9035 -1.8843 -1.7560 -1.6890 -1.5817 -1.5019 -1.2908 -1.2414 -1.1191 -1.0807 -0.9323 -0.9191 -0.7202 -0.7156 -0.5583 -0.5014 0.0359 0.0369 0.3290 0.3425 0.6946 0.7016 0.9196 0.9307 0.9785 0.9904 1.1129 1.1424 1.2608 1.2671 1.5266 1.5314 1.6521 1.6534 1.7262 1.7412 1.8454 1.8544 1.9831 1.9856 2.2488 2.2546 2.3204 2.3264 2.5050 2.5113 2.9010 2.9121 5.1861 5.2087 5.2263 5.2426 5.3332 5.3385 6.3670 6.3720 6.7405 6.7409 9.1476 9.1480 10.6266 10.6307 11.0127 11.0178 11.1004 11.1050 11.3238 11.3303 11.6605 11.6691 11.8513 11.8632 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 0.8544 0.5274 0.2343 0.0848 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5213 ( 18742 PWs) bands (ev): -74.0392 -74.0392 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.8665 -18.8665 -18.0855 -18.0855 -16.5819 -16.5819 -16.2848 -16.2848 -15.3743 -15.3743 -15.2459 -15.2459 -14.7505 -14.7505 -14.6984 -14.6984 -14.4643 -14.4643 -14.4588 -14.4588 -13.9664 -13.9664 -7.5151 -7.5151 -6.5985 -6.5985 -4.0261 -4.0261 -3.8463 -3.8463 -3.7364 -3.7364 -2.9623 -2.9623 -2.6930 -2.6930 -2.5795 -2.5795 -2.2713 -2.2713 -1.8618 -1.8618 -1.8081 -1.8081 -1.6170 -1.6170 -1.4331 -1.4331 -1.0251 -1.0251 -0.9989 -0.9989 -0.5241 -0.5241 -0.4829 -0.4829 0.0483 0.0483 0.3611 0.3611 0.4505 0.4505 0.7941 0.7941 1.0185 1.0185 1.0704 1.0704 1.2120 1.2120 1.6214 1.6214 1.6614 1.6614 1.7552 1.7552 1.9046 1.9046 1.9754 1.9754 2.2079 2.2079 2.3848 2.3848 2.4030 2.4030 2.9127 2.9127 5.1915 5.1915 5.2270 5.2270 5.3335 5.3335 6.5085 6.5085 6.7258 6.7258 9.9066 9.9066 10.4622 10.4622 10.6470 10.6470 11.1905 11.1905 11.2183 11.2183 11.7636 11.7636 12.0343 12.0343 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 0.7979 0.7979 0.2252 0.2252 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2501-0.0755 ( 18783 PWs) bands (ev): -74.0401 -74.0401 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.9120 -18.9120 -17.9565 -17.9564 -16.8401 -16.8401 -16.0066 -16.0065 -15.5062 -15.5056 -15.2127 -15.2115 -14.7742 -14.7716 -14.7274 -14.7267 -14.4519 -14.4517 -14.4108 -14.4101 -14.0058 -14.0058 -7.6014 -7.6013 -6.1734 -6.1733 -4.6154 -4.6138 -3.9559 -3.9516 -3.4845 -3.4741 -2.9889 -2.9663 -2.7608 -2.7273 -2.5577 -2.5213 -2.3511 -2.2631 -1.8881 -1.8408 -1.6838 -1.6221 -1.5225 -1.3882 -1.3509 -1.2802 -1.0799 -1.0547 -0.9495 -0.9468 -0.8493 -0.7891 -0.5172 -0.4947 -0.0221 -0.0216 0.3316 0.3452 0.6861 0.6927 0.8290 0.8330 0.9456 0.9613 1.1944 1.2101 1.3372 1.3403 1.4466 1.4504 1.5561 1.5601 1.7266 1.7305 1.7878 1.7941 2.0382 2.0393 2.1220 2.1256 2.4523 2.4567 2.5539 2.5570 2.8609 2.8680 5.1687 5.1777 5.2203 5.2260 5.2881 5.2930 6.2626 6.2651 7.0094 7.0110 9.1716 9.1719 10.6636 10.6667 11.0473 11.0517 11.1700 11.1800 11.3819 11.3866 11.6023 11.6135 11.9214 11.9244 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 0.9548 0.9162 0.3223 0.2384 0.0033 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2501 0.1851 ( 18792 PWs) bands (ev): -74.0404 -74.0404 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.8975 -18.8974 -17.9959 -17.9958 -16.7678 -16.7674 -16.0863 -16.0850 -15.4662 -15.4658 -15.2062 -15.2051 -14.8010 -14.7998 -14.7302 -14.7270 -14.4456 -14.4451 -14.4139 -14.4130 -14.0001 -14.0000 -7.5643 -7.5636 -6.3016 -6.3002 -4.4213 -4.4205 -3.9026 -3.8992 -3.4654 -3.4583 -2.9956 -2.9265 -2.7070 -2.6341 -2.5803 -2.5598 -2.4189 -2.3735 -1.9693 -1.9456 -1.7137 -1.6840 -1.5768 -1.5520 -1.3353 -1.2991 -1.0964 -1.0314 -0.9745 -0.9535 -0.6812 -0.6713 -0.5444 -0.4900 -0.0071 -0.0060 0.2659 0.2965 0.6330 0.6447 0.8123 0.8216 0.9450 0.9529 1.1935 1.1987 1.2629 1.2660 1.5728 1.5756 1.6219 1.6294 1.6645 1.6701 1.8126 1.8269 1.9879 1.9894 2.1379 2.1462 2.4240 2.4303 2.5483 2.5540 2.8573 2.8655 5.1401 5.1461 5.2088 5.2163 5.2815 5.2883 6.3952 6.3991 7.0193 7.0209 9.3222 9.3228 10.6231 10.6281 11.0127 11.0173 11.2449 11.2573 11.4756 11.4824 11.6011 11.6057 11.8341 11.8412 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 0.9942 0.9911 0.5253 0.3905 0.0053 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2501-0.5968 ( 18742 PWs) bands (ev): -74.0391 -74.0391 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.8693 -18.8692 -18.0652 -18.0651 -16.6104 -16.6101 -16.2555 -16.2552 -15.3927 -15.3923 -15.2081 -15.2069 -14.8139 -14.8130 -14.7302 -14.7274 -14.4540 -14.4531 -14.4319 -14.4303 -13.9781 -13.9781 -7.5123 -7.5120 -6.5210 -6.5208 -4.0266 -4.0218 -3.8875 -3.8838 -3.5360 -3.5249 -2.9570 -2.9125 -2.7334 -2.6707 -2.5787 -2.5706 -2.3393 -2.3099 -2.0514 -2.0105 -1.7370 -1.6874 -1.5653 -1.5119 -1.4636 -1.4434 -1.1450 -1.0922 -0.9539 -0.9486 -0.5654 -0.5363 -0.4981 -0.4769 -0.0853 -0.0808 0.3207 0.3386 0.4862 0.4887 0.7398 0.7451 0.9121 0.9365 1.1196 1.1272 1.2643 1.2768 1.5771 1.5868 1.6418 1.6453 1.7047 1.7072 1.8637 1.8712 1.9424 1.9448 2.2195 2.2252 2.3010 2.3101 2.5461 2.5513 2.8671 2.8714 5.1364 5.1404 5.2064 5.2096 5.2811 5.2852 6.5331 6.5334 7.0215 7.0232 10.0430 10.0439 10.5869 10.5918 10.7037 10.7081 11.1645 11.1742 11.4039 11.4089 11.7409 11.7554 11.9468 11.9555 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 0.9956 0.9941 0.5689 0.5112 0.0054 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2501-0.3361 ( 18777 PWs) bands (ev): -74.0400 -74.0400 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.8855 -18.8854 -18.0273 -18.0272 -16.7134 -16.7128 -16.1523 -16.1511 -15.4268 -15.4262 -15.2128 -15.2115 -14.7856 -14.7833 -14.7271 -14.7265 -14.4582 -14.4576 -14.4318 -14.4308 -13.9832 -13.9832 -7.5568 -7.5562 -6.4134 -6.4127 -4.2661 -4.2642 -3.8790 -3.8751 -3.5593 -3.5504 -2.9789 -2.9228 -2.7980 -2.7246 -2.5382 -2.5265 -2.2273 -2.2166 -1.9121 -1.8604 -1.7495 -1.7156 -1.6094 -1.4910 -1.4035 -1.3267 -1.0963 -1.0897 -1.0252 -0.9974 -0.7017 -0.6820 -0.4485 -0.4099 -0.0416 -0.0317 0.3827 0.3874 0.5138 0.5192 0.7565 0.7607 0.9175 0.9223 1.1489 1.1630 1.3137 1.3273 1.5374 1.5515 1.5816 1.5929 1.6698 1.6750 1.8046 1.8147 1.9583 1.9616 2.1281 2.1329 2.4732 2.4797 2.5206 2.5229 2.8655 2.8804 5.1622 5.1776 5.2131 5.2217 5.2831 5.2903 6.3986 6.4037 7.0043 7.0061 9.7126 9.7152 10.6165 10.6197 10.8792 10.8851 11.2092 11.2136 11.3525 11.3600 11.5924 11.5954 12.0501 12.0637 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 0.9715 0.9167 0.4476 0.3010 0.0047 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5003 0.1510 ( 18778 PWs) bands (ev): -74.0400 -74.0400 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.9024 -18.9024 -17.9677 -17.9677 -16.8105 -16.8105 -16.0415 -16.0415 -15.4995 -15.4995 -15.1617 -15.1617 -14.8438 -14.8438 -14.7349 -14.7349 -14.4560 -14.4560 -14.4031 -14.4031 -14.0014 -14.0014 -7.5911 -7.5911 -6.2069 -6.2069 -4.5098 -4.5098 -3.8813 -3.8813 -3.3520 -3.3520 -2.9509 -2.9509 -2.7932 -2.7932 -2.5382 -2.5382 -2.1639 -2.1639 -1.8714 -1.8714 -1.7351 -1.7351 -1.5574 -1.5574 -1.3941 -1.3941 -1.1429 -1.1429 -0.9345 -0.9345 -0.7753 -0.7753 -0.3640 -0.3640 -0.1067 -0.1067 0.4019 0.4019 0.5434 0.5434 0.7218 0.7218 0.8336 0.8336 1.1495 1.1495 1.3252 1.3252 1.4432 1.4432 1.6029 1.6029 1.6243 1.6243 1.8068 1.8068 1.9537 1.9537 2.1640 2.1640 2.4883 2.4883 2.6288 2.6288 2.8282 2.8282 5.1173 5.1173 5.2030 5.2030 5.2605 5.2605 6.2824 6.2824 7.2623 7.2623 10.0056 10.0056 10.3981 10.3981 10.9096 10.9096 11.1858 11.1858 11.4199 11.4199 11.5847 11.5847 11.8226 11.8226 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 0.9989 0.9989 0.6300 0.6300 0.0241 0.0241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5003 0.4116 ( 18778 PWs) bands (ev): -74.0400 -74.0400 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.8877 -18.8876 -18.0063 -18.0062 -16.7345 -16.7339 -16.1259 -16.1247 -15.4539 -15.4532 -15.1557 -15.1555 -14.8754 -14.8749 -14.7407 -14.7398 -14.4480 -14.4475 -14.4054 -14.4051 -13.9964 -13.9963 -7.5505 -7.5498 -6.3345 -6.3333 -4.2959 -4.2947 -3.8597 -3.8539 -3.3409 -3.3168 -2.9656 -2.8934 -2.7752 -2.7234 -2.5718 -2.5606 -2.3123 -2.2555 -1.9292 -1.9049 -1.8045 -1.7421 -1.5660 -1.5321 -1.4602 -1.4241 -1.1380 -1.1197 -1.0103 -0.9933 -0.6435 -0.5834 -0.4596 -0.4153 -0.1229 -0.1110 0.2642 0.2750 0.5440 0.5484 0.6936 0.6986 0.9052 0.9172 1.1518 1.1570 1.2716 1.2833 1.5403 1.5443 1.5693 1.5786 1.6775 1.6839 1.8139 1.8202 1.9640 1.9723 2.0780 2.0806 2.4482 2.4552 2.6550 2.6557 2.8076 2.8215 5.0884 5.0931 5.1940 5.2001 5.2495 5.2565 6.4092 6.4132 7.2844 7.2847 10.0859 10.0891 10.5125 10.5153 10.8478 10.8545 11.2955 11.3084 11.4462 11.4530 11.6131 11.6224 11.8721 11.8948 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 0.9999 0.9998 0.7670 0.6781 0.0527 0.0322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5003-0.3703 ( 18764 PWs) bands (ev): -74.0396 -74.0396 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.8719 -18.8719 -18.0444 -18.0444 -16.6363 -16.6363 -16.2282 -16.2282 -15.4086 -15.4086 -15.1494 -15.1494 -14.9103 -14.9103 -14.7441 -14.7441 -14.4411 -14.4411 -14.4068 -14.4068 -13.9911 -13.9911 -7.5083 -7.5083 -6.4439 -6.4439 -4.0350 -4.0350 -3.8967 -3.8967 -3.2889 -3.2889 -2.9061 -2.9061 -2.7130 -2.7130 -2.5323 -2.5323 -2.4671 -2.4671 -2.0638 -2.0638 -1.6905 -1.6905 -1.5541 -1.5541 -1.4839 -1.4839 -1.0495 -1.0495 -1.0231 -1.0231 -0.5752 -0.5752 -0.5385 -0.5385 -0.1801 -0.1801 0.3040 0.3040 0.5214 0.5214 0.6697 0.6697 0.8741 0.8741 1.1169 1.1169 1.3202 1.3202 1.5317 1.5317 1.5856 1.5856 1.7179 1.7179 1.8433 1.8433 1.9741 1.9741 2.2245 2.2245 2.2804 2.2804 2.6764 2.6764 2.8055 2.8055 5.0508 5.0508 5.1894 5.1894 5.2454 5.2454 6.5382 6.5382 7.3150 7.3150 10.3885 10.3885 10.4567 10.4567 10.7795 10.7795 11.2587 11.2587 11.4548 11.4548 11.9075 11.9077 11.9465 11.9465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8221 0.8221 0.0698 0.0698 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0085-0.0755 ( 18783 PWs) bands (ev): -74.0401 -74.0401 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.9120 -18.9120 -17.9565 -17.9564 -16.8401 -16.8401 -16.0066 -16.0065 -15.5062 -15.5056 -15.2127 -15.2115 -14.7742 -14.7716 -14.7274 -14.7267 -14.4519 -14.4517 -14.4108 -14.4101 -14.0058 -14.0058 -7.6014 -7.6013 -6.1734 -6.1733 -4.6154 -4.6138 -3.9559 -3.9516 -3.4845 -3.4741 -2.9889 -2.9663 -2.7608 -2.7273 -2.5577 -2.5213 -2.3511 -2.2631 -1.8881 -1.8408 -1.6838 -1.6221 -1.5225 -1.3882 -1.3509 -1.2802 -1.0799 -1.0547 -0.9495 -0.9468 -0.8493 -0.7891 -0.5172 -0.4947 -0.0221 -0.0216 0.3316 0.3452 0.6861 0.6927 0.8290 0.8330 0.9456 0.9613 1.1944 1.2101 1.3372 1.3403 1.4466 1.4504 1.5561 1.5601 1.7266 1.7305 1.7878 1.7941 2.0382 2.0393 2.1220 2.1256 2.4523 2.4567 2.5539 2.5570 2.8609 2.8680 5.1687 5.1777 5.2203 5.2260 5.2881 5.2930 6.2626 6.2651 7.0094 7.0110 9.1716 9.1719 10.6636 10.6667 11.0473 11.0517 11.1700 11.1800 11.3819 11.3866 11.6023 11.6135 11.9214 11.9244 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 0.9548 0.9162 0.3223 0.2384 0.0033 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0085 0.1851 ( 18792 PWs) bands (ev): -74.0404 -74.0404 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.8975 -18.8974 -17.9959 -17.9958 -16.7678 -16.7674 -16.0863 -16.0850 -15.4662 -15.4658 -15.2062 -15.2051 -14.8009 -14.7998 -14.7302 -14.7270 -14.4456 -14.4451 -14.4139 -14.4130 -14.0001 -14.0000 -7.5643 -7.5636 -6.3016 -6.3002 -4.4213 -4.4205 -3.9026 -3.8992 -3.4654 -3.4583 -2.9956 -2.9265 -2.7070 -2.6341 -2.5803 -2.5598 -2.4189 -2.3735 -1.9693 -1.9456 -1.7137 -1.6840 -1.5768 -1.5520 -1.3353 -1.2991 -1.0964 -1.0314 -0.9745 -0.9535 -0.6812 -0.6713 -0.5444 -0.4900 -0.0071 -0.0060 0.2659 0.2965 0.6330 0.6447 0.8123 0.8216 0.9450 0.9529 1.1935 1.1987 1.2629 1.2660 1.5728 1.5756 1.6219 1.6294 1.6645 1.6701 1.8126 1.8269 1.9879 1.9894 2.1379 2.1461 2.4240 2.4303 2.5483 2.5540 2.8573 2.8655 5.1401 5.1461 5.2088 5.2163 5.2815 5.2883 6.3952 6.3991 7.0193 7.0209 9.3222 9.3228 10.6231 10.6281 11.0127 11.0173 11.2449 11.2573 11.4756 11.4824 11.6011 11.6057 11.8341 11.8412 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 0.9942 0.9911 0.5253 0.3905 0.0053 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0085-0.5968 ( 18742 PWs) bands (ev): -74.0391 -74.0391 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.8693 -18.8692 -18.0652 -18.0651 -16.6104 -16.6101 -16.2555 -16.2552 -15.3927 -15.3923 -15.2081 -15.2069 -14.8139 -14.8130 -14.7302 -14.7274 -14.4540 -14.4531 -14.4319 -14.4303 -13.9781 -13.9781 -7.5123 -7.5120 -6.5210 -6.5208 -4.0267 -4.0218 -3.8875 -3.8838 -3.5360 -3.5249 -2.9570 -2.9125 -2.7334 -2.6707 -2.5787 -2.5706 -2.3393 -2.3099 -2.0514 -2.0105 -1.7370 -1.6874 -1.5653 -1.5119 -1.4636 -1.4434 -1.1450 -1.0922 -0.9539 -0.9486 -0.5654 -0.5363 -0.4982 -0.4769 -0.0853 -0.0808 0.3207 0.3386 0.4862 0.4888 0.7398 0.7451 0.9121 0.9365 1.1196 1.1272 1.2643 1.2768 1.5770 1.5868 1.6418 1.6453 1.7047 1.7072 1.8637 1.8712 1.9424 1.9448 2.2195 2.2252 2.3010 2.3101 2.5461 2.5513 2.8671 2.8714 5.1364 5.1404 5.2064 5.2096 5.2811 5.2852 6.5331 6.5334 7.0215 7.0232 10.0430 10.0439 10.5869 10.5918 10.7037 10.7081 11.1645 11.1742 11.4039 11.4089 11.7409 11.7554 11.9468 11.9555 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 0.9956 0.9941 0.5689 0.5112 0.0054 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0085-0.3361 ( 18777 PWs) bands (ev): -74.0400 -74.0400 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.8855 -18.8854 -18.0273 -18.0272 -16.7134 -16.7128 -16.1523 -16.1511 -15.4268 -15.4262 -15.2128 -15.2115 -14.7856 -14.7833 -14.7272 -14.7265 -14.4582 -14.4576 -14.4318 -14.4308 -13.9832 -13.9832 -7.5568 -7.5562 -6.4134 -6.4127 -4.2661 -4.2642 -3.8790 -3.8752 -3.5593 -3.5504 -2.9789 -2.9228 -2.7980 -2.7246 -2.5382 -2.5265 -2.2273 -2.2166 -1.9122 -1.8604 -1.7495 -1.7156 -1.6094 -1.4910 -1.4035 -1.3267 -1.0963 -1.0897 -1.0252 -0.9974 -0.7017 -0.6820 -0.4485 -0.4099 -0.0416 -0.0317 0.3827 0.3874 0.5138 0.5192 0.7565 0.7607 0.9175 0.9223 1.1489 1.1630 1.3137 1.3273 1.5373 1.5515 1.5816 1.5929 1.6698 1.6750 1.8046 1.8147 1.9583 1.9616 2.1281 2.1329 2.4732 2.4797 2.5206 2.5229 2.8655 2.8804 5.1622 5.1776 5.2131 5.2217 5.2831 5.2903 6.3986 6.4037 7.0043 7.0061 9.7126 9.7152 10.6165 10.6197 10.8792 10.8851 11.2092 11.2136 11.3525 11.3600 11.5924 11.5954 12.0501 12.0637 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 0.9715 0.9166 0.4476 0.3010 0.0047 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2416-0.1510 ( 18777 PWs) bands (ev): -74.0399 -74.0399 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.9028 -18.9027 -17.9677 -17.9673 -16.8089 -16.8083 -16.0402 -16.0399 -15.5005 -15.4998 -15.1647 -15.1641 -14.8571 -14.8558 -14.7268 -14.7237 -14.4567 -14.4562 -14.4017 -14.4012 -13.9992 -13.9991 -7.5915 -7.5908 -6.2072 -6.2062 -4.4919 -4.4883 -3.8374 -3.8287 -3.4645 -3.4507 -2.9941 -2.9541 -2.8006 -2.7588 -2.5385 -2.5021 -2.2494 -2.1454 -1.8913 -1.8092 -1.7352 -1.6588 -1.5521 -1.4642 -1.4179 -1.3619 -1.0481 -0.9950 -0.9360 -0.9316 -0.8817 -0.8761 -0.5594 -0.5113 -0.0190 -0.0131 0.4239 0.4346 0.5871 0.6111 0.6632 0.6698 0.7788 0.7950 1.0997 1.1414 1.3115 1.3240 1.4168 1.4247 1.6117 1.6240 1.7427 1.7521 1.7593 1.7660 1.9600 1.9703 2.1510 2.1566 2.4979 2.4997 2.6370 2.6431 2.8035 2.8126 5.1481 5.1637 5.1730 5.1856 5.2245 5.2417 6.3312 6.3363 7.2370 7.2397 9.6216 9.6246 10.8674 10.8786 10.9202 10.9214 10.9409 10.9450 11.3515 11.3578 11.7730 11.7875 11.8488 11.8569 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 0.9897 0.9682 0.9391 0.8591 0.2590 0.0897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2416 0.1096 ( 18803 PWs) bands (ev): -74.0406 -74.0406 -43.8290 -43.8290 -42.7380 -42.7380 -42.4167 -42.4167 -18.8964 -18.8964 -17.9884 -17.9883 -16.7507 -16.7503 -16.0872 -16.0857 -15.4905 -15.4903 -15.1556 -15.1551 -14.9012 -14.8996 -14.7264 -14.7226 -14.4405 -14.4402 -14.3963 -14.3956 -14.0058 -14.0057 -7.5229 -7.5221 -6.2921 -6.2906 -4.3186 -4.3171 -3.8741 -3.8696 -3.3771 -3.3680 -2.9833 -2.9486 -2.7554 -2.7392 -2.5970 -2.5404 -2.3741 -2.3017 -1.9805 -1.9740 -1.7935 -1.6628 -1.6364 -1.5646 -1.3536 -1.3471 -1.0544 -0.9996 -0.9785 -0.9276 -0.7215 -0.7183 -0.6330 -0.5942 -0.0451 -0.0416 0.2841 0.3379 0.6120 0.6239 0.7186 0.7305 0.8611 0.8793 1.2020 1.2195 1.2637 1.2777 1.5367 1.5451 1.5758 1.5878 1.7455 1.7597 1.7816 1.7883 2.0353 2.0384 2.0530 2.0600 2.4663 2.4729 2.6332 2.6408 2.7940 2.7990 5.1189 5.1228 5.1537 5.1623 5.2160 5.2234 6.4647 6.4659 7.2491 7.2514 9.5224 9.5234 10.8208 10.8286 10.9048 10.9102 11.2590 11.2740 11.3208 11.3215 11.7116 11.7166 11.8917 11.9004 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 0.9988 0.9984 0.9846 0.9712 0.3944 0.2743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2416-0.6723 ( 18741 PWs) bands (ev): -74.0390 -74.0390 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.8722 -18.8721 -18.0446 -18.0443 -16.6345 -16.6338 -16.2277 -16.2273 -15.4077 -15.4071 -15.1521 -15.1516 -14.9207 -14.9185 -14.7376 -14.7335 -14.4449 -14.4439 -14.4121 -14.4106 -13.9841 -13.9840 -7.5084 -7.5081 -6.4459 -6.4455 -3.9569 -3.9518 -3.9237 -3.9219 -3.3345 -3.3312 -2.9373 -2.9322 -2.7087 -2.6585 -2.5373 -2.5288 -2.4598 -2.4568 -2.1370 -2.1194 -1.7366 -1.6470 -1.6144 -1.5716 -1.3784 -1.3482 -1.2968 -1.2149 -0.9005 -0.8875 -0.5818 -0.5663 -0.5035 -0.4884 -0.1752 -0.1726 0.2635 0.3236 0.5823 0.5855 0.7196 0.7535 0.7903 0.8044 1.1992 1.1997 1.2651 1.2950 1.5097 1.5204 1.5574 1.5655 1.6642 1.6730 1.8212 1.8259 1.9482 1.9505 2.2280 2.2326 2.2803 2.2873 2.6700 2.6761 2.8280 2.8343 5.1225 5.1263 5.1470 5.1538 5.2172 5.2211 6.6239 6.6243 7.2563 7.2589 10.0767 10.0795 10.7424 10.7483 10.9055 10.9108 11.0629 11.0757 11.3812 11.3984 11.7416 11.7501 11.9378 11.9464 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 0.9984 0.9979 0.9905 0.9844 0.3750 0.3102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2416-0.4116 ( 18760 PWs) bands (ev): -74.0395 -74.0395 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.8793 -18.8791 -18.0242 -18.0242 -16.7133 -16.7126 -16.1606 -16.1596 -15.4198 -15.4189 -15.1618 -15.1611 -14.8697 -14.8675 -14.7413 -14.7376 -14.4602 -14.4596 -14.4171 -14.4161 -13.9786 -13.9786 -7.5786 -7.5780 -6.3736 -6.3729 -4.2335 -4.2327 -3.7468 -3.7435 -3.4700 -3.4585 -2.9645 -2.9330 -2.7292 -2.7246 -2.5314 -2.5199 -2.2018 -2.1811 -2.0070 -1.9493 -1.7581 -1.7191 -1.6176 -1.5137 -1.4465 -1.3897 -1.2157 -1.1535 -0.9203 -0.9156 -0.6515 -0.6394 -0.4725 -0.4376 -0.0993 -0.0962 0.4277 0.4472 0.5231 0.5349 0.5545 0.5598 0.7560 0.8043 1.2123 1.2353 1.2917 1.2969 1.4671 1.4944 1.5417 1.5557 1.6438 1.6486 1.7654 1.7714 1.9163 1.9209 2.1172 2.1227 2.4385 2.4475 2.6645 2.6690 2.8382 2.8527 5.1471 5.1635 5.1781 5.1806 5.2253 5.2400 6.4818 6.4872 7.2422 7.2453 10.1939 10.1996 10.5730 10.5785 10.9276 10.9434 11.0665 11.0806 11.4306 11.4411 11.7793 11.8008 11.9567 11.9689 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 0.9905 0.9688 0.9140 0.8978 0.2481 0.1006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5088 0.0755 ( 18769 PWs) bands (ev): -74.0397 -74.0397 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.8967 -18.8966 -17.9647 -17.9644 -16.8118 -16.8113 -16.0193 -16.0189 -15.5091 -15.5084 -15.1844 -15.1832 -14.8987 -14.8957 -14.7205 -14.7183 -14.4582 -14.4579 -14.3813 -14.3812 -14.0001 -14.0001 -7.6175 -7.6170 -6.1770 -6.1760 -4.4887 -4.4874 -3.6594 -3.6570 -3.3253 -3.3016 -2.9718 -2.9038 -2.7968 -2.7519 -2.5643 -2.5188 -2.1905 -2.1452 -1.8697 -1.8021 -1.7476 -1.7222 -1.5716 -1.5299 -1.4429 -1.4201 -1.2396 -1.2255 -0.9697 -0.9662 -0.7827 -0.7486 -0.5483 -0.5154 -0.0700 -0.0566 0.3651 0.3753 0.4937 0.4985 0.6060 0.6307 0.8342 0.8472 1.0587 1.0706 1.3030 1.3144 1.4305 1.4390 1.5747 1.5818 1.6566 1.6623 1.7894 1.7948 1.9731 1.9811 2.1867 2.1921 2.4637 2.4663 2.6005 2.6036 2.8089 2.8125 5.1055 5.1101 5.1458 5.1491 5.2058 5.2147 6.3716 6.3748 7.5153 7.5166 10.0931 10.0966 10.7071 10.7106 10.9052 10.9117 11.2279 11.2332 11.3898 11.4032 11.6343 11.6481 11.9663 11.9833 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 0.9995 0.9994 0.9913 0.9890 0.5810 0.4177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5088 0.3361 ( 18749 PWs) bands (ev): -74.0392 -74.0392 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.8870 -18.8869 -17.9995 -17.9992 -16.7158 -16.7147 -16.1051 -16.1033 -15.4828 -15.4824 -15.1854 -15.1839 -14.9399 -14.9370 -14.7150 -14.7127 -14.4442 -14.4438 -14.3807 -14.3805 -14.0033 -14.0032 -7.5188 -7.5180 -6.3266 -6.3249 -4.2336 -4.2315 -3.7020 -3.6962 -3.2891 -3.2794 -2.9818 -2.9229 -2.8660 -2.7964 -2.5949 -2.5365 -2.1580 -2.1214 -1.9236 -1.9044 -1.8583 -1.8073 -1.6050 -1.5748 -1.4555 -1.4476 -1.1724 -1.1533 -1.0646 -1.0249 -0.7250 -0.6999 -0.5803 -0.5701 -0.1086 -0.1008 0.1988 0.2298 0.5110 0.5319 0.7565 0.7808 0.8145 0.8308 1.1959 1.2094 1.2781 1.2837 1.4988 1.5046 1.5329 1.5364 1.7052 1.7131 1.8598 1.8675 1.9554 1.9622 2.1680 2.1715 2.4601 2.4658 2.5625 2.5654 2.7805 2.7933 5.0736 5.0779 5.1342 5.1472 5.1864 5.1976 6.5083 6.5095 7.5141 7.5152 10.1325 10.1340 10.6707 10.6733 11.0003 11.0029 11.1794 11.1971 11.4977 11.5178 11.6801 11.6907 11.9155 11.9302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9963 0.9903 0.8519 0.7159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5088-0.4458 ( 18761 PWs) bands (ev): -74.0395 -74.0395 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.8715 -18.8714 -18.0371 -18.0368 -16.6137 -16.6129 -16.2193 -16.2189 -15.4140 -15.4137 -15.1958 -15.1942 -14.9727 -14.9698 -14.7197 -14.7179 -14.4366 -14.4363 -14.3865 -14.3862 -13.9957 -13.9956 -7.4717 -7.4712 -6.4446 -6.4440 -3.9623 -3.9596 -3.7554 -3.7461 -3.2234 -3.2043 -2.9454 -2.9024 -2.7783 -2.7396 -2.6360 -2.6295 -2.3182 -2.2898 -2.0705 -2.0490 -1.7623 -1.7482 -1.6640 -1.6016 -1.4769 -1.4415 -1.1478 -1.1163 -1.0878 -1.0618 -0.6676 -0.6613 -0.5854 -0.5596 -0.1763 -0.1429 0.1209 0.1792 0.5193 0.5260 0.7431 0.7750 0.8487 0.8685 1.2166 1.2207 1.3193 1.3256 1.4712 1.4726 1.5309 1.5390 1.6522 1.6608 1.8552 1.8589 2.0500 2.0551 2.2179 2.2245 2.2839 2.2854 2.6129 2.6163 2.7909 2.7962 5.0398 5.0440 5.1246 5.1348 5.1737 5.1849 6.6595 6.6599 7.5258 7.5267 10.3399 10.3442 10.7147 10.7176 10.8395 10.8458 11.2514 11.2596 11.5191 11.5240 11.7619 11.7809 12.0314 12.0393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9961 0.9359 0.8653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5088-0.1851 ( 18764 PWs) bands (ev): -74.0396 -74.0396 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.8819 -18.8817 -18.0036 -18.0034 -16.7351 -16.7340 -16.1116 -16.1102 -15.4444 -15.4434 -15.1869 -15.1856 -14.9331 -14.9301 -14.7250 -14.7234 -14.4503 -14.4498 -14.3864 -14.3860 -13.9925 -13.9925 -7.5798 -7.5793 -6.3007 -6.2994 -4.2844 -4.2833 -3.6341 -3.6242 -3.2825 -3.2643 -2.9381 -2.8709 -2.6790 -2.6568 -2.5997 -2.5532 -2.3927 -2.3789 -1.9385 -1.9259 -1.6996 -1.6394 -1.5854 -1.5340 -1.4957 -1.4484 -1.3106 -1.2570 -1.0148 -1.0133 -0.6256 -0.5911 -0.5517 -0.5398 -0.1589 -0.1463 0.3058 0.3337 0.4321 0.4446 0.6260 0.6692 0.8406 0.8521 1.2130 1.2383 1.2898 1.3006 1.4524 1.4676 1.5598 1.5747 1.5907 1.5965 1.8086 1.8119 1.9802 1.9865 2.1142 2.1194 2.4045 2.4140 2.6380 2.6410 2.8078 2.8184 5.0856 5.0917 5.1371 5.1457 5.2001 5.2085 6.5165 6.5203 7.5256 7.5268 10.2582 10.2599 10.6518 10.6556 11.0286 11.0377 11.1971 11.2105 11.4654 11.4781 11.6565 11.6611 12.0103 12.0267 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 0.9999 0.9998 0.9954 0.9913 0.6784 0.5314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2587 0.0000 ( 18777 PWs) bands (ev): -74.0399 -74.0399 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.9060 -18.9060 -17.9534 -17.9533 -16.8430 -16.8430 -15.9837 -15.9836 -15.5160 -15.5147 -15.2365 -15.2360 -14.8188 -14.8179 -14.7143 -14.7138 -14.4539 -14.4537 -14.3888 -14.3885 -14.0067 -14.0067 -7.6275 -7.6275 -6.1421 -6.1421 -4.5881 -4.5877 -3.8015 -3.8003 -3.4216 -3.4032 -2.9841 -2.9084 -2.6561 -2.6468 -2.6405 -2.5712 -2.3122 -2.3080 -1.8635 -1.8302 -1.6348 -1.6303 -1.4760 -1.4088 -1.3650 -1.3611 -1.2674 -1.2451 -1.0101 -1.0095 -0.7745 -0.6909 -0.5086 -0.5011 -0.0299 -0.0242 0.2827 0.2833 0.6499 0.6526 0.7005 0.7146 0.9746 1.0014 1.1124 1.1171 1.3262 1.3316 1.4326 1.4369 1.5865 1.5953 1.6963 1.6987 1.7035 1.7111 2.0709 2.0724 2.2142 2.2153 2.3144 2.3174 2.5596 2.5614 2.8368 2.8435 5.1516 5.1603 5.1885 5.1947 5.2451 5.2470 6.3317 6.3348 7.2759 7.2765 9.4600 9.4600 10.7904 10.7916 11.0089 11.0160 11.2323 11.2339 11.2943 11.2945 11.7852 11.8001 12.0183 12.0273 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 0.9867 0.9751 0.8313 0.7578 0.0716 0.0629 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2587 0.2606 ( 18752 PWs) bands (ev): -74.0393 -74.0393 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.8880 -18.8879 -18.0070 -18.0067 -16.7346 -16.7336 -16.1022 -16.1006 -15.4554 -15.4547 -15.2396 -15.2392 -14.8499 -14.8487 -14.7075 -14.7064 -14.4490 -14.4485 -14.3982 -14.3978 -13.9973 -13.9973 -7.5601 -7.5594 -6.3354 -6.3338 -4.3116 -4.3099 -3.7312 -3.7261 -3.4859 -3.4651 -2.9588 -2.9017 -2.7347 -2.7232 -2.5613 -2.5403 -2.3088 -2.2478 -1.9493 -1.9177 -1.6698 -1.6654 -1.5787 -1.5176 -1.3952 -1.3577 -1.1921 -1.1673 -1.0916 -1.0834 -0.6770 -0.6660 -0.5180 -0.5008 -0.0673 -0.0590 0.3271 0.3492 0.4622 0.4732 0.7374 0.7447 0.8934 0.8978 1.2503 1.2579 1.2952 1.3130 1.4808 1.4871 1.6002 1.6102 1.6647 1.6810 1.7680 1.7744 2.0134 2.0204 2.2219 2.2261 2.3449 2.3471 2.5121 2.5165 2.8209 2.8338 5.1361 5.1432 5.1760 5.1832 5.2387 5.2451 6.4731 6.4767 7.2668 7.2672 9.7618 9.7638 10.7046 10.7078 11.0263 11.0394 11.2164 11.2186 11.3988 11.4173 11.6958 11.7045 11.8685 11.8846 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 0.9957 0.9928 0.9249 0.8790 0.1096 0.0713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2587-0.5213 ( 18738 PWs) bands (ev): -74.0390 -74.0390 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.8686 -18.8685 -18.0577 -18.0577 -16.5878 -16.5873 -16.2499 -16.2498 -15.3958 -15.3952 -15.2530 -15.2522 -14.8777 -14.8765 -14.7030 -14.7027 -14.4425 -14.4423 -14.4080 -14.4078 -13.9889 -13.9889 -7.4740 -7.4734 -6.5201 -6.5198 -3.9790 -3.9767 -3.6369 -3.6359 -3.6202 -3.6198 -2.9286 -2.9173 -2.7175 -2.7091 -2.6253 -2.6217 -2.2323 -2.2318 -1.9585 -1.9052 -1.8564 -1.8406 -1.5677 -1.5649 -1.4203 -1.4023 -1.1437 -1.1396 -1.0654 -1.0654 -0.6249 -0.6104 -0.5625 -0.5613 -0.0491 -0.0266 0.1230 0.1260 0.4944 0.4949 0.8234 0.8324 0.8450 0.8467 1.2507 1.2530 1.2706 1.2754 1.4868 1.4905 1.6550 1.6582 1.6830 1.6835 1.8524 1.8615 2.0445 2.0461 2.2275 2.2290 2.3182 2.3185 2.4467 2.4474 2.8154 2.8171 5.1142 5.1154 5.1534 5.1660 5.2315 5.2431 6.6199 6.6202 7.2585 7.2593 10.2739 10.2749 10.6397 10.6441 10.7598 10.7634 11.1778 11.1846 11.5240 11.5295 11.6216 11.6226 11.9922 12.0008 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 0.9991 0.9991 0.9849 0.9625 0.1733 0.0820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2587-0.2606 ( 18752 PWs) bands (ev): -74.0393 -74.0393 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.8880 -18.8879 -18.0070 -18.0067 -16.7346 -16.7336 -16.1022 -16.1006 -15.4554 -15.4547 -15.2396 -15.2392 -14.8499 -14.8487 -14.7075 -14.7064 -14.4490 -14.4485 -14.3982 -14.3978 -13.9973 -13.9973 -7.5601 -7.5594 -6.3354 -6.3338 -4.3116 -4.3099 -3.7312 -3.7261 -3.4859 -3.4651 -2.9588 -2.9017 -2.7347 -2.7232 -2.5613 -2.5403 -2.3088 -2.2478 -1.9493 -1.9177 -1.6698 -1.6654 -1.5787 -1.5176 -1.3952 -1.3577 -1.1921 -1.1673 -1.0916 -1.0834 -0.6770 -0.6660 -0.5180 -0.5008 -0.0673 -0.0590 0.3271 0.3492 0.4622 0.4732 0.7374 0.7447 0.8934 0.8978 1.2503 1.2579 1.2952 1.3130 1.4808 1.4871 1.6002 1.6101 1.6647 1.6811 1.7680 1.7744 2.0134 2.0204 2.2219 2.2261 2.3449 2.3471 2.5121 2.5165 2.8209 2.8338 5.1361 5.1432 5.1760 5.1832 5.2387 5.2451 6.4731 6.4767 7.2668 7.2672 9.7618 9.7638 10.7046 10.7078 11.0263 11.0394 11.2164 11.2186 11.3988 11.4173 11.6958 11.7045 11.8685 11.8846 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 0.9957 0.9928 0.9249 0.8790 0.1096 0.0713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0171 0.1510 ( 18778 PWs) bands (ev): -74.0400 -74.0400 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.9024 -18.9024 -17.9677 -17.9677 -16.8105 -16.8105 -16.0415 -16.0415 -15.4995 -15.4995 -15.1617 -15.1617 -14.8438 -14.8438 -14.7349 -14.7349 -14.4560 -14.4560 -14.4031 -14.4031 -14.0014 -14.0014 -7.5911 -7.5911 -6.2069 -6.2069 -4.5098 -4.5098 -3.8813 -3.8813 -3.3520 -3.3520 -2.9509 -2.9509 -2.7932 -2.7932 -2.5382 -2.5382 -2.1639 -2.1639 -1.8714 -1.8714 -1.7351 -1.7351 -1.5574 -1.5574 -1.3941 -1.3941 -1.1429 -1.1429 -0.9345 -0.9345 -0.7753 -0.7753 -0.3640 -0.3640 -0.1067 -0.1067 0.4019 0.4019 0.5434 0.5434 0.7218 0.7218 0.8336 0.8336 1.1495 1.1495 1.3252 1.3252 1.4432 1.4432 1.6029 1.6029 1.6243 1.6243 1.8068 1.8068 1.9537 1.9537 2.1640 2.1640 2.4883 2.4883 2.6288 2.6288 2.8282 2.8282 5.1173 5.1173 5.2030 5.2030 5.2605 5.2605 6.2824 6.2824 7.2623 7.2623 10.0056 10.0056 10.3981 10.3981 10.9096 10.9096 11.1858 11.1858 11.4199 11.4199 11.5847 11.5847 11.8227 11.8227 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 0.9989 0.9989 0.6300 0.6300 0.0242 0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0171 0.4116 ( 18778 PWs) bands (ev): -74.0400 -74.0400 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.8877 -18.8876 -18.0063 -18.0062 -16.7345 -16.7339 -16.1259 -16.1247 -15.4539 -15.4532 -15.1557 -15.1555 -14.8754 -14.8749 -14.7407 -14.7398 -14.4480 -14.4475 -14.4054 -14.4051 -13.9964 -13.9963 -7.5505 -7.5498 -6.3345 -6.3333 -4.2959 -4.2947 -3.8597 -3.8539 -3.3408 -3.3168 -2.9656 -2.8934 -2.7752 -2.7234 -2.5718 -2.5606 -2.3123 -2.2555 -1.9292 -1.9049 -1.8045 -1.7421 -1.5660 -1.5321 -1.4602 -1.4241 -1.1380 -1.1197 -1.0103 -0.9933 -0.6435 -0.5834 -0.4596 -0.4153 -0.1229 -0.1110 0.2642 0.2750 0.5440 0.5484 0.6936 0.6986 0.9052 0.9172 1.1518 1.1570 1.2716 1.2833 1.5403 1.5443 1.5693 1.5786 1.6775 1.6839 1.8139 1.8202 1.9640 1.9723 2.0780 2.0806 2.4482 2.4552 2.6550 2.6556 2.8076 2.8215 5.0884 5.0931 5.1940 5.2001 5.2495 5.2565 6.4092 6.4131 7.2844 7.2847 10.0859 10.0891 10.5125 10.5153 10.8478 10.8545 11.2955 11.3084 11.4462 11.4530 11.6131 11.6224 11.8721 11.8948 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 0.9999 0.9998 0.7670 0.6781 0.0527 0.0322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0171-0.3703 ( 18764 PWs) bands (ev): -74.0396 -74.0396 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.8719 -18.8719 -18.0444 -18.0444 -16.6363 -16.6363 -16.2282 -16.2282 -15.4086 -15.4086 -15.1494 -15.1494 -14.9103 -14.9103 -14.7441 -14.7441 -14.4411 -14.4411 -14.4068 -14.4068 -13.9911 -13.9911 -7.5083 -7.5083 -6.4439 -6.4439 -4.0350 -4.0350 -3.8967 -3.8967 -3.2889 -3.2889 -2.9061 -2.9061 -2.7130 -2.7130 -2.5323 -2.5323 -2.4671 -2.4671 -2.0638 -2.0638 -1.6905 -1.6905 -1.5541 -1.5541 -1.4839 -1.4839 -1.0495 -1.0495 -1.0232 -1.0232 -0.5752 -0.5752 -0.5385 -0.5385 -0.1801 -0.1801 0.3040 0.3040 0.5214 0.5214 0.6697 0.6697 0.8741 0.8741 1.1169 1.1169 1.3203 1.3203 1.5317 1.5317 1.5856 1.5856 1.7179 1.7179 1.8433 1.8433 1.9742 1.9742 2.2245 2.2245 2.2804 2.2804 2.6764 2.6764 2.8055 2.8055 5.0508 5.0508 5.1894 5.1894 5.2454 5.2454 6.5382 6.5382 7.3150 7.3150 10.3885 10.3885 10.4567 10.4567 10.7795 10.7795 11.2587 11.2587 11.4548 11.4548 11.9075 11.9077 11.9465 11.9465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8221 0.8221 0.0699 0.0699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2672 0.0755 ( 18769 PWs) bands (ev): -74.0397 -74.0397 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.8967 -18.8966 -17.9647 -17.9644 -16.8118 -16.8113 -16.0193 -16.0189 -15.5091 -15.5084 -15.1844 -15.1832 -14.8987 -14.8957 -14.7205 -14.7183 -14.4582 -14.4579 -14.3813 -14.3812 -14.0001 -14.0001 -7.6175 -7.6170 -6.1770 -6.1760 -4.4887 -4.4874 -3.6594 -3.6570 -3.3253 -3.3016 -2.9718 -2.9038 -2.7968 -2.7519 -2.5643 -2.5188 -2.1905 -2.1452 -1.8697 -1.8021 -1.7476 -1.7222 -1.5716 -1.5299 -1.4429 -1.4201 -1.2396 -1.2255 -0.9697 -0.9662 -0.7827 -0.7486 -0.5483 -0.5154 -0.0700 -0.0566 0.3651 0.3753 0.4937 0.4985 0.6060 0.6307 0.8342 0.8472 1.0587 1.0706 1.3030 1.3144 1.4305 1.4390 1.5747 1.5818 1.6566 1.6623 1.7894 1.7948 1.9731 1.9811 2.1867 2.1921 2.4637 2.4663 2.6005 2.6036 2.8089 2.8125 5.1055 5.1101 5.1458 5.1491 5.2058 5.2147 6.3716 6.3748 7.5153 7.5166 10.0931 10.0966 10.7071 10.7106 10.9052 10.9117 11.2279 11.2332 11.3898 11.4032 11.6343 11.6481 11.9663 11.9834 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 0.9995 0.9994 0.9913 0.9890 0.5810 0.4178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2672 0.3361 ( 18749 PWs) bands (ev): -74.0392 -74.0392 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.8870 -18.8869 -17.9995 -17.9992 -16.7158 -16.7147 -16.1051 -16.1033 -15.4828 -15.4824 -15.1854 -15.1839 -14.9399 -14.9370 -14.7150 -14.7127 -14.4442 -14.4438 -14.3807 -14.3805 -14.0033 -14.0032 -7.5188 -7.5180 -6.3266 -6.3249 -4.2336 -4.2315 -3.7020 -3.6962 -3.2891 -3.2794 -2.9818 -2.9229 -2.8660 -2.7964 -2.5949 -2.5365 -2.1580 -2.1214 -1.9236 -1.9044 -1.8583 -1.8073 -1.6050 -1.5748 -1.4555 -1.4476 -1.1724 -1.1533 -1.0646 -1.0249 -0.7249 -0.6999 -0.5803 -0.5701 -0.1086 -0.1008 0.1988 0.2298 0.5110 0.5319 0.7565 0.7808 0.8145 0.8308 1.1959 1.2094 1.2781 1.2836 1.4987 1.5046 1.5329 1.5364 1.7052 1.7131 1.8598 1.8675 1.9554 1.9622 2.1680 2.1715 2.4601 2.4658 2.5625 2.5654 2.7805 2.7933 5.0736 5.0779 5.1342 5.1472 5.1864 5.1976 6.5083 6.5095 7.5141 7.5152 10.1325 10.1340 10.6707 10.6733 11.0003 11.0029 11.1794 11.1971 11.4977 11.5178 11.6801 11.6907 11.9153 11.9302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9963 0.9903 0.8519 0.7159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2672-0.4458 ( 18761 PWs) bands (ev): -74.0395 -74.0395 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.8715 -18.8714 -18.0371 -18.0368 -16.6137 -16.6129 -16.2193 -16.2189 -15.4140 -15.4137 -15.1958 -15.1942 -14.9727 -14.9698 -14.7197 -14.7179 -14.4366 -14.4363 -14.3865 -14.3862 -13.9957 -13.9956 -7.4717 -7.4712 -6.4446 -6.4440 -3.9623 -3.9596 -3.7554 -3.7461 -3.2234 -3.2043 -2.9454 -2.9023 -2.7783 -2.7396 -2.6360 -2.6295 -2.3182 -2.2898 -2.0705 -2.0490 -1.7623 -1.7482 -1.6640 -1.6016 -1.4769 -1.4415 -1.1478 -1.1163 -1.0878 -1.0618 -0.6676 -0.6613 -0.5854 -0.5596 -0.1763 -0.1429 0.1209 0.1792 0.5193 0.5260 0.7431 0.7750 0.8487 0.8685 1.2165 1.2207 1.3193 1.3256 1.4712 1.4726 1.5309 1.5389 1.6522 1.6608 1.8552 1.8589 2.0500 2.0551 2.2179 2.2245 2.2839 2.2854 2.6129 2.6163 2.7909 2.7962 5.0398 5.0440 5.1246 5.1348 5.1737 5.1849 6.6595 6.6599 7.5258 7.5267 10.3399 10.3442 10.7147 10.7176 10.8395 10.8458 11.2514 11.2596 11.5192 11.5240 11.7619 11.7809 12.0314 12.0395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9961 0.9359 0.8653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2672-0.1851 ( 18764 PWs) bands (ev): -74.0396 -74.0396 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.8819 -18.8817 -18.0036 -18.0034 -16.7351 -16.7340 -16.1116 -16.1102 -15.4444 -15.4434 -15.1869 -15.1856 -14.9331 -14.9301 -14.7250 -14.7234 -14.4503 -14.4498 -14.3864 -14.3860 -13.9925 -13.9925 -7.5798 -7.5793 -6.3007 -6.2994 -4.2844 -4.2833 -3.6341 -3.6242 -3.2825 -3.2643 -2.9381 -2.8709 -2.6790 -2.6568 -2.5997 -2.5532 -2.3927 -2.3789 -1.9385 -1.9259 -1.6996 -1.6394 -1.5854 -1.5340 -1.4957 -1.4484 -1.3106 -1.2570 -1.0148 -1.0133 -0.6256 -0.5911 -0.5517 -0.5398 -0.1589 -0.1463 0.3058 0.3337 0.4321 0.4446 0.6260 0.6692 0.8406 0.8521 1.2130 1.2383 1.2898 1.3006 1.4523 1.4676 1.5598 1.5747 1.5907 1.5965 1.8086 1.8119 1.9802 1.9865 2.1142 2.1194 2.4045 2.4140 2.6380 2.6410 2.8078 2.8184 5.0856 5.0917 5.1371 5.1457 5.2001 5.2085 6.5165 6.5203 7.5256 7.5268 10.2582 10.2599 10.6518 10.6556 11.0286 11.0377 11.1971 11.2105 11.4654 11.4781 11.6565 11.6611 12.0102 12.0266 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 0.9999 0.9998 0.9954 0.9913 0.6785 0.5315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4832 0.3020 ( 18752 PWs) bands (ev): -74.0392 -74.0392 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.8910 -18.8910 -17.9614 -17.9614 -16.8126 -16.8126 -15.9940 -15.9940 -15.5227 -15.5227 -15.2011 -15.2011 -14.9457 -14.9457 -14.7100 -14.7100 -14.4597 -14.4597 -14.3607 -14.3607 -13.9995 -13.9995 -7.6409 -7.6409 -6.1516 -6.1516 -4.4781 -4.4781 -3.3070 -3.3070 -3.2612 -3.2612 -2.9308 -2.9308 -2.8266 -2.8266 -2.4941 -2.4941 -2.2986 -2.2986 -1.7876 -1.7876 -1.6181 -1.6181 -1.5703 -1.5703 -1.5021 -1.5021 -1.3812 -1.3812 -1.0204 -1.0204 -0.7292 -0.7292 -0.6759 -0.6759 -0.0459 -0.0459 0.3330 0.3330 0.3912 0.3912 0.5121 0.5121 0.8540 0.8540 1.0444 1.0444 1.3861 1.3861 1.4137 1.4137 1.4987 1.4987 1.6732 1.6732 1.7857 1.7857 1.9903 1.9903 2.2188 2.2188 2.4570 2.4570 2.5627 2.5627 2.8204 2.8204 5.0541 5.0541 5.1109 5.1109 5.1820 5.1820 6.4286 6.4286 7.7869 7.7869 10.2191 10.2191 10.8373 10.8373 11.1624 11.1624 11.2472 11.2472 11.5351 11.5351 11.7495 11.7495 11.8254 11.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.8886 0.8886 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4832 0.5627 ( 18787 PWs) bands (ev): -74.0400 -74.0400 -43.8290 -43.8290 -42.7380 -42.7380 -42.4166 -42.4166 -18.8813 -18.8811 -17.9967 -17.9962 -16.7166 -16.7149 -16.0886 -16.0866 -15.4762 -15.4756 -15.2144 -15.2133 -14.9851 -14.9844 -14.7073 -14.7070 -14.4463 -14.4458 -14.3629 -14.3627 -13.9996 -13.9996 -7.5489 -7.5479 -6.2938 -6.2918 -4.2474 -4.2454 -3.3388 -3.3111 -3.2039 -3.2017 -2.9966 -2.9790 -2.9349 -2.8363 -2.5129 -2.4696 -2.2557 -2.2499 -1.9310 -1.9117 -1.7403 -1.7342 -1.6210 -1.6074 -1.4943 -1.4897 -1.2981 -1.2849 -1.1149 -1.1132 -0.7511 -0.7450 -0.6333 -0.6017 -0.1450 -0.1228 0.1273 0.1571 0.5088 0.5437 0.6036 0.6550 0.8466 0.8805 1.1925 1.2121 1.3078 1.3263 1.4986 1.5002 1.5269 1.5324 1.5663 1.5711 1.8918 1.8931 1.9667 1.9794 2.2053 2.2074 2.4230 2.4300 2.5318 2.5327 2.8083 2.8174 5.0467 5.0573 5.0756 5.0884 5.1377 5.1462 6.5696 6.5709 7.7798 7.7799 10.2924 10.2928 10.9269 10.9322 11.0199 11.0314 11.1993 11.2167 11.5989 11.6137 11.7136 11.7176 11.8742 11.8810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9952 0.9911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4832-0.2193 ( 18776 PWs) bands (ev): -74.0398 -74.0398 -43.8290 -43.8290 -42.7381 -42.7381 -42.4166 -42.4166 -18.8710 -18.8710 -18.0295 -18.0295 -16.5892 -16.5892 -16.2084 -16.2084 -15.4185 -15.4185 -15.2481 -15.2481 -15.0144 -15.0144 -14.7056 -14.7056 -14.4328 -14.4328 -14.3658 -14.3658 -14.0004 -14.0004 -7.4348 -7.4348 -6.4447 -6.4447 -3.9568 -3.9568 -3.4123 -3.4123 -3.2025 -3.2025 -2.9616 -2.9616 -2.8416 -2.8416 -2.6697 -2.6697 -2.0938 -2.0938 -2.0232 -2.0232 -1.9063 -1.9063 -1.6872 -1.6872 -1.5454 -1.5454 -1.1855 -1.1855 -1.1083 -1.1083 -0.8149 -0.8149 -0.5809 -0.5809 -0.1294 -0.1294 0.0090 0.0090 0.5376 0.5376 0.7891 0.7891 0.8462 0.8462 1.2610 1.2610 1.3599 1.3599 1.4717 1.4717 1.5040 1.5040 1.5268 1.5268 1.9343 1.9343 2.1296 2.1296 2.2523 2.2523 2.2878 2.2878 2.5203 2.5203 2.8069 2.8069 5.0080 5.0080 5.0591 5.0591 5.1270 5.1270 6.7262 6.7262 7.7724 7.7724 10.3000 10.3000 10.7985 10.7985 11.1240 11.1240 11.2776 11.2776 11.6159 11.6159 11.7558 11.7558 11.9686 11.9686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.2102 ev ! total energy = -612.45111494 Ry Harris-Foulkes estimate = -612.45111494 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -481.25165315 Ry hartree contribution = 285.43919608 Ry xc contribution = -118.87588131 Ry ewald contribution = -297.76139419 Ry smearing contrib. (-TS) = -0.00138235 Ry convergence has been achieved in 27 iterations Writing output data file CsMnP3HO10.save init_run : 22.62s CPU 12.90s WALL ( 1 calls) electrons : 1286.76s CPU 888.40s WALL ( 1 calls) Called by init_run: wfcinit : 20.68s CPU 11.54s WALL ( 1 calls) potinit : 0.24s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 1042.78s CPU 759.40s WALL ( 27 calls) sum_band : 225.12s CPU 118.72s WALL ( 27 calls) v_of_rho : 0.36s CPU 0.19s WALL ( 28 calls) v_h : 0.04s CPU 0.02s WALL ( 28 calls) v_xc : 0.31s CPU 0.17s WALL ( 28 calls) newd : 18.11s CPU 9.84s WALL ( 28 calls) mix_rho : 0.53s CPU 0.26s WALL ( 27 calls) Called by c_bands: init_us_2 : 3.84s CPU 2.05s WALL ( 1980 calls) cegterg : 993.66s CPU 734.07s WALL ( 972 calls) Called by sum_band: sum_band:bec : 16.66s CPU 8.47s WALL ( 972 calls) addusdens : 2.11s CPU 1.39s WALL ( 27 calls) Called by *egterg: h_psi : 684.62s CPU 460.86s WALL ( 3900 calls) s_psi : 35.28s CPU 24.90s WALL ( 3900 calls) g_psi : 0.76s CPU 0.60s WALL ( 2892 calls) cdiaghg : 186.80s CPU 174.93s WALL ( 3864 calls) cegterg:over : 28.21s CPU 28.19s WALL ( 2892 calls) cegterg:upda : 28.07s CPU 21.91s WALL ( 2892 calls) cegterg:last : 7.74s CPU 7.66s WALL ( 972 calls) cdiaghg:chol : 6.36s CPU 5.98s WALL ( 3864 calls) cdiaghg:inve : 4.19s CPU 4.33s WALL ( 3864 calls) cdiaghg:para : 12.10s CPU 11.60s WALL ( 7728 calls) Called by h_psi: h_psi:vloc : 581.08s CPU 388.30s WALL ( 3900 calls) h_psi:vnl : 102.19s CPU 71.64s WALL ( 3900 calls) add_vuspsi : 53.56s CPU 37.00s WALL ( 3900 calls) General routines calbec : 79.79s CPU 50.53s WALL ( 4872 calls) fft : 1.37s CPU 0.79s WALL ( 852 calls) ffts : 0.28s CPU 0.15s WALL ( 220 calls) fftw : 729.81s CPU 465.03s WALL ( 1380440 calls) interpolate : 0.55s CPU 0.30s WALL ( 220 calls) Parallel routines fft_scatter : 540.12s CPU 356.70s WALL ( 1381512 calls) PWSCF : 22m11.40s CPU 15m27.16s WALL This run was terminated on: 4: 0:19 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=