Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12:42:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 102 102 28 3912 3912 561 Max 103 103 29 3915 3915 563 Sum 7373 7373 2029 281761 281761 40461 bravais-lattice index = 14 lattice parameter (alat) = 17.5591 a.u. unit-cell volume = 2915.1912 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 17.559050 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.704852 celldm(5)= -0.632786 celldm(6)= 0.337638 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.337638 0.941276 0.000000 ) a(3) = ( -0.632786 -0.521844 0.572067 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.358702 0.778929 ) b(2) = ( 0.000000 1.062388 0.969118 ) b(3) = ( 0.000000 0.000000 1.748047 ) PseudoPot. # 1 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. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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. # 3 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 Mn 15.00 54.93800 Mn( 1.00) Te 6.00 127.60000 Te( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops., with inversion, 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 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.3496094), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.6992187), wk = 0.0250000 k( 4) = ( 0.0000000 0.2655969 0.2422794), wk = 0.0250000 k( 5) = ( 0.0000000 0.2655969 0.5918888), wk = 0.0250000 k( 6) = ( 0.0000000 0.2655969 0.9414982), wk = 0.0250000 k( 7) = ( 0.0000000 0.2655969 -0.4569393), wk = 0.0250000 k( 8) = ( 0.0000000 0.2655969 -0.1073299), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5311938 -0.4845589), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5311938 -0.1349495), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5311938 0.2146598), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0896755 0.1947323), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0896755 0.5443416), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0896755 0.8939510), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0896755 -0.5044865), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0896755 -0.1548771), wk = 0.0250000 k( 17) = ( 0.2500000 0.1759213 0.4370117), wk = 0.0250000 k( 18) = ( 0.2500000 0.1759213 0.7866211), wk = 0.0250000 k( 19) = ( 0.2500000 0.1759213 1.1362304), wk = 0.0250000 k( 20) = ( 0.2500000 0.1759213 -0.2622070), wk = 0.0250000 k( 21) = ( 0.2500000 0.1759213 0.0874023), wk = 0.0250000 k( 22) = ( 0.2500000 -0.6208693 -0.2898266), wk = 0.0250000 k( 23) = ( 0.2500000 -0.6208693 0.0597827), wk = 0.0250000 k( 24) = ( 0.2500000 -0.6208693 0.4093921), wk = 0.0250000 k( 25) = ( 0.2500000 -0.6208693 -0.9890453), wk = 0.0250000 k( 26) = ( 0.2500000 -0.6208693 -0.6394360), wk = 0.0250000 k( 27) = ( 0.2500000 -0.3552724 -0.0475472), wk = 0.0250000 k( 28) = ( 0.2500000 -0.3552724 0.3020622), wk = 0.0250000 k( 29) = ( 0.2500000 -0.3552724 0.6516715), wk = 0.0250000 k( 30) = ( 0.2500000 -0.3552724 -0.7467659), wk = 0.0250000 k( 31) = ( 0.2500000 -0.3552724 -0.3971565), wk = 0.0250000 k( 32) = ( -0.5000000 0.1793511 -0.3894645), wk = 0.0125000 k( 33) = ( -0.5000000 0.1793511 -0.0398552), wk = 0.0250000 k( 34) = ( -0.5000000 0.1793511 0.3097542), wk = 0.0250000 k( 35) = ( -0.5000000 0.4449479 -0.1471851), wk = 0.0250000 k( 36) = ( -0.5000000 0.4449479 0.2024243), wk = 0.0250000 k( 37) = ( -0.5000000 0.4449479 0.5520336), wk = 0.0250000 k( 38) = ( -0.5000000 0.4449479 -0.8464038), wk = 0.0250000 k( 39) = ( -0.5000000 0.4449479 -0.4967944), wk = 0.0250000 k( 40) = ( -0.5000000 -0.3518427 -0.8740234), wk = 0.0125000 k( 41) = ( -0.5000000 -0.3518427 -0.5244140), wk = 0.0250000 k( 42) = ( -0.5000000 -0.3518427 -0.1748047), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 33) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 38) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 39) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 281761 G-vectors FFT dimensions: ( 100, 100, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.66 Mb ( 1006, 108) NL pseudopotentials 3.47 Mb ( 503, 452) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.03 Mb ( 3915) G-vector shells 0.03 Mb ( 3706) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.63 Mb ( 1006, 432) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 1.49 Mb ( 452, 2, 108) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 89.84533, renormalised to 90.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 19.8 secs per-process dynamical memory: 193.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.30E-04, avg # of iterations = 1.8 total cpu time spent up to now is 137.1 secs total energy = -681.54735307 Ry Harris-Foulkes estimate = -682.16006800 Ry estimated scf accuracy < 0.84676244 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.41E-04, avg # of iterations = 5.3 total cpu time spent up to now is 213.5 secs total energy = -681.27424781 Ry Harris-Foulkes estimate = -682.04430954 Ry estimated scf accuracy < 1.83945396 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.41E-04, avg # of iterations = 6.2 total cpu time spent up to now is 286.3 secs total energy = -680.46029521 Ry Harris-Foulkes estimate = -682.71479852 Ry estimated scf accuracy < 22.18751892 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.41E-04, avg # of iterations = 5.5 total cpu time spent up to now is 357.0 secs total energy = -681.84067648 Ry Harris-Foulkes estimate = -681.85831576 Ry estimated scf accuracy < 0.05285394 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-05, avg # of iterations = 4.0 total cpu time spent up to now is 418.1 secs total energy = -681.84755491 Ry Harris-Foulkes estimate = -681.84874255 Ry estimated scf accuracy < 0.00843146 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.37E-06, avg # of iterations = 2.9 total cpu time spent up to now is 472.8 secs total energy = -681.84807897 Ry Harris-Foulkes estimate = -681.84868666 Ry estimated scf accuracy < 0.00453339 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-06, avg # of iterations = 1.9 total cpu time spent up to now is 521.5 secs total energy = -681.84835667 Ry Harris-Foulkes estimate = -681.84860936 Ry estimated scf accuracy < 0.00167266 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-06, avg # of iterations = 5.4 total cpu time spent up to now is 577.2 secs total energy = -681.84850149 Ry Harris-Foulkes estimate = -681.84858262 Ry estimated scf accuracy < 0.00053408 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-07, avg # of iterations = 3.1 total cpu time spent up to now is 628.6 secs total energy = -681.84857023 Ry Harris-Foulkes estimate = -681.84858953 Ry estimated scf accuracy < 0.00014136 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 3.0 total cpu time spent up to now is 680.6 secs total energy = -681.84858777 Ry Harris-Foulkes estimate = -681.84858996 Ry estimated scf accuracy < 0.00001252 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-08, avg # of iterations = 4.0 total cpu time spent up to now is 743.6 secs total energy = -681.84859222 Ry Harris-Foulkes estimate = -681.84859257 Ry estimated scf accuracy < 0.00000333 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-09, avg # of iterations = 2.2 total cpu time spent up to now is 794.6 secs total energy = -681.84859273 Ry Harris-Foulkes estimate = -681.84859307 Ry estimated scf accuracy < 0.00000173 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 1.0 total cpu time spent up to now is 841.2 secs total energy = -681.84859302 Ry Harris-Foulkes estimate = -681.84859301 Ry estimated scf accuracy < 0.00000022 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 3.9 total cpu time spent up to now is 907.5 secs total energy = -681.84859307 Ry Harris-Foulkes estimate = -681.84859308 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-11, avg # of iterations = 3.0 total cpu time spent up to now is 967.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 35159 PWs) bands (ev): -72.7848 -72.7848 -72.7840 -72.7840 -42.5736 -42.5736 -42.5715 -42.5715 -41.3939 -41.3939 -41.3891 -41.3891 -41.3490 -41.3490 -41.3485 -41.3485 -15.7190 -15.7190 -15.6910 -15.6910 -15.6667 -15.6667 -15.6616 -15.6616 -5.4261 -5.4261 -5.1823 -5.1823 -5.1662 -5.1662 -5.0616 -5.0616 -4.5485 -4.5485 -4.5095 -4.5095 -4.4741 -4.4741 -4.3372 -4.3372 -3.2649 -3.2649 -3.2544 -3.2544 -3.1700 -3.1700 -3.0425 -3.0425 -2.9901 -2.9901 -2.9815 -2.9815 -2.9148 -2.9148 -2.8739 -2.8739 1.7608 1.7608 2.0657 2.0657 2.6159 2.6159 2.9001 2.9001 3.1031 3.1031 3.2245 3.2245 3.2517 3.2517 3.4223 3.4223 3.4259 3.4259 3.5046 3.5046 3.6867 3.6867 4.0579 4.0579 4.9684 4.9684 5.1330 5.1330 5.1572 5.1572 5.5043 5.5043 5.5371 5.5371 5.7636 5.7636 5.7747 5.7747 6.0194 6.0194 6.1908 6.1908 6.3347 6.3347 6.9371 6.9371 7.8224 7.8224 7.8947 7.8947 8.1524 8.1567 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 0.9996 0.9996 0.9958 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3496 ( 35211 PWs) bands (ev): -72.7859 -72.7859 -72.7845 -72.7845 -42.5734 -42.5734 -42.5717 -42.5717 -41.3934 -41.3934 -41.3896 -41.3896 -41.3490 -41.3490 -41.3486 -41.3486 -15.7117 -15.7117 -15.6906 -15.6906 -15.6691 -15.6691 -15.6666 -15.6666 -5.4750 -5.4750 -5.2575 -5.2575 -5.1847 -5.1847 -5.1312 -5.1312 -4.5090 -4.5090 -4.4825 -4.4825 -4.4066 -4.4066 -4.3116 -4.3116 -3.2278 -3.2278 -3.1949 -3.1949 -3.1237 -3.1237 -3.0296 -3.0296 -3.0092 -3.0092 -2.9454 -2.9454 -2.9080 -2.9080 -2.8483 -2.8483 1.7799 1.7799 1.9742 1.9742 2.6290 2.6290 2.7988 2.7988 3.1141 3.1141 3.1336 3.1336 3.2103 3.2103 3.3304 3.3304 3.4039 3.4039 3.5178 3.5178 3.5692 3.5692 3.9216 3.9216 4.9636 4.9636 5.1262 5.1262 5.2680 5.2680 5.4967 5.4967 5.5444 5.5444 5.7370 5.7370 5.8259 5.8259 5.9824 5.9824 6.0899 6.0899 6.1807 6.1807 7.6294 7.6294 7.6590 7.6590 8.0320 8.0320 8.1114 8.1114 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 0.9998 0.9998 0.9929 0.9929 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 k = 0.0000 0.0000 0.6992 ( 35205 PWs) bands (ev): -72.7856 -72.7856 -72.7847 -72.7847 -42.5729 -42.5729 -42.5722 -42.5722 -41.3922 -41.3922 -41.3908 -41.3908 -41.3489 -41.3489 -41.3487 -41.3487 -15.6947 -15.6947 -15.6868 -15.6868 -15.6782 -15.6782 -15.6775 -15.6775 -5.4987 -5.4987 -5.4015 -5.4015 -5.2447 -5.2447 -5.2290 -5.2290 -4.4281 -4.4281 -4.3989 -4.3989 -4.3386 -4.3386 -4.2968 -4.2968 -3.1333 -3.1333 -3.0760 -3.0760 -3.0376 -3.0376 -3.0172 -3.0172 -2.9867 -2.9867 -2.9336 -2.9336 -2.9041 -2.9041 -2.8704 -2.8704 1.8129 1.8129 1.8402 1.8402 2.5751 2.5751 2.6397 2.6397 2.9816 2.9816 3.0399 3.0399 3.1742 3.1742 3.2511 3.2511 3.3753 3.3753 3.4544 3.4544 3.5936 3.5936 3.7041 3.7041 5.0073 5.0073 5.0823 5.0823 5.4814 5.4814 5.5541 5.5541 5.5676 5.5676 5.6468 5.6468 5.8896 5.8896 5.9258 5.9258 5.9600 5.9600 6.0350 6.0350 7.6589 7.6589 8.0425 8.0425 8.1973 8.1974 8.3413 8.3413 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 0.9999 0.9999 0.9855 0.9855 0.9620 0.9620 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 k = 0.0000 0.2656 0.2423 ( 35199 PWs) bands (ev): -72.7855 -72.7855 -72.7844 -72.7844 -42.5733 -42.5733 -42.5718 -42.5718 -41.3932 -41.3932 -41.3899 -41.3899 -41.3490 -41.3490 -41.3486 -41.3486 -15.7100 -15.7100 -15.6878 -15.6878 -15.6710 -15.6710 -15.6691 -15.6691 -5.4332 -5.4332 -5.2700 -5.2700 -5.2161 -5.2161 -5.1251 -5.1251 -4.4996 -4.4996 -4.4657 -4.4657 -4.4347 -4.4347 -4.3194 -4.3194 -3.2348 -3.2348 -3.1851 -3.1851 -3.1180 -3.1180 -3.0388 -3.0388 -3.0132 -3.0132 -2.9519 -2.9519 -2.9202 -2.9202 -2.8544 -2.8544 1.8828 1.8828 2.0049 2.0049 2.6650 2.6650 2.7838 2.7838 3.0969 3.0969 3.1438 3.1438 3.1972 3.1972 3.3250 3.3250 3.4063 3.4063 3.5609 3.5609 3.6607 3.6607 3.8532 3.8532 4.9833 4.9833 5.1018 5.1018 5.3166 5.3166 5.4830 5.4830 5.5765 5.5765 5.7174 5.7174 5.8667 5.8667 5.9831 5.9831 6.0827 6.0827 6.1574 6.1574 7.5447 7.5447 7.6083 7.6083 7.8998 7.8998 8.0910 8.0910 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 0.9999 0.9999 0.9296 0.9296 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2656 0.5919 ( 35212 PWs) bands (ev): -72.7856 -72.7856 -72.7848 -72.7848 -42.5727 -42.5727 -42.5724 -42.5724 -41.3919 -41.3919 -41.3912 -41.3912 -41.3488 -41.3488 -41.3487 -41.3487 -15.6935 -15.6935 -15.6832 -15.6832 -15.6816 -15.6816 -15.6790 -15.6790 -5.4234 -5.4234 -5.4140 -5.4140 -5.2427 -5.2427 -5.2095 -5.2095 -4.4435 -4.4435 -4.4128 -4.4128 -4.3684 -4.3684 -4.3168 -4.3168 -3.1824 -3.1824 -3.1108 -3.1108 -3.0663 -3.0663 -3.0083 -3.0083 -2.9609 -2.9609 -2.9458 -2.9458 -2.9127 -2.9127 -2.8766 -2.8766 1.9172 1.9172 1.9534 1.9534 2.6015 2.6015 2.6621 2.6621 2.9860 2.9860 3.0634 3.0634 3.1940 3.1940 3.2581 3.2581 3.4650 3.4650 3.5117 3.5117 3.6094 3.6094 3.6681 3.6681 5.0220 5.0220 5.0481 5.0481 5.5125 5.5125 5.5345 5.5345 5.6086 5.6086 5.6250 5.6250 5.9170 5.9170 5.9580 5.9580 5.9781 5.9781 6.0174 6.0174 7.5684 7.5684 7.9951 7.9951 8.0698 8.0698 8.1193 8.1193 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 0.9993 0.9993 0.9966 0.9966 0.5543 0.5543 0.2722 0.2722 0.0000 0.0000 0.0000 0.0000 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 0.2656 0.9415 ( 35209 PWs) bands (ev): -72.7854 -72.7854 -72.7850 -72.7850 -42.5730 -42.5730 -42.5721 -42.5721 -41.3926 -41.3926 -41.3905 -41.3905 -41.3489 -41.3489 -41.3487 -41.3487 -15.6953 -15.6953 -15.6920 -15.6920 -15.6764 -15.6764 -15.6736 -15.6736 -5.5375 -5.5375 -5.3348 -5.3348 -5.2562 -5.2562 -5.2050 -5.2050 -4.4492 -4.4492 -4.4082 -4.4082 -4.3291 -4.3291 -4.2990 -4.2990 -3.1325 -3.1325 -3.0968 -3.0968 -3.0605 -3.0605 -3.0181 -3.0181 -2.9719 -2.9719 -2.9503 -2.9503 -2.9131 -2.9131 -2.8594 -2.8594 1.7987 1.7987 1.8502 1.8502 2.5865 2.5865 2.6447 2.6447 2.9880 2.9880 3.0643 3.0643 3.1707 3.1707 3.2564 3.2564 3.3004 3.3004 3.4900 3.4900 3.6025 3.6025 3.7665 3.7665 4.9817 4.9817 5.1010 5.1010 5.4391 5.4391 5.5398 5.5398 5.5803 5.5803 5.6593 5.6593 5.8769 5.8769 5.9013 5.9013 5.9975 5.9975 6.0388 6.0388 7.7668 7.7668 7.8599 7.8599 8.0861 8.0861 8.2032 8.2032 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 0.9949 0.9949 0.9088 0.9088 0.0291 0.0291 0.0000 0.0000 0.0000 0.0000 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 0.2656-0.4569 ( 35201 PWs) bands (ev): -72.7856 -72.7856 -72.7844 -72.7844 -42.5735 -42.5735 -42.5716 -42.5716 -41.3936 -41.3936 -41.3895 -41.3895 -41.3490 -41.3490 -41.3485 -41.3485 -15.7082 -15.7082 -15.6976 -15.6976 -15.6668 -15.6668 -15.6653 -15.6653 -5.5588 -5.5588 -5.2332 -5.2332 -5.1679 -5.1679 -5.1308 -5.1308 -4.5170 -4.5170 -4.4877 -4.4877 -4.3503 -4.3503 -4.3091 -4.3091 -3.2118 -3.2118 -3.1969 -3.1969 -3.1042 -3.1042 -3.0298 -3.0298 -2.9744 -2.9744 -2.9416 -2.9416 -2.9169 -2.9169 -2.8308 -2.8308 1.6722 1.6722 1.9645 1.9645 2.5521 2.5521 2.7399 2.7399 3.0753 3.0753 3.1162 3.1162 3.1857 3.1857 3.2278 3.2278 3.4024 3.4024 3.4797 3.4797 3.5507 3.5507 4.0006 4.0006 4.9285 4.9285 5.1431 5.1431 5.2252 5.2252 5.4909 5.4909 5.5333 5.5333 5.7337 5.7337 5.7920 5.7920 5.9119 5.9119 6.0705 6.0705 6.2217 6.2217 7.8165 7.8165 7.9932 7.9932 8.1617 8.1617 8.2128 8.2128 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 0.9999 0.9999 0.9968 0.9968 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 k = 0.0000 0.2656-0.1073 ( 35208 PWs) bands (ev): -72.7857 -72.7857 -72.7845 -72.7845 -42.5736 -42.5736 -42.5715 -42.5715 -41.3938 -41.3938 -41.3892 -41.3892 -41.3491 -41.3491 -41.3485 -41.3485 -15.7158 -15.7158 -15.6938 -15.6938 -15.6661 -15.6661 -15.6624 -15.6624 -5.4949 -5.4949 -5.1852 -5.1852 -5.1435 -5.1435 -5.0862 -5.0862 -4.5387 -4.5387 -4.5225 -4.5225 -4.4178 -4.4178 -4.3272 -4.3272 -3.2512 -3.2512 -3.2351 -3.2351 -3.1475 -3.1475 -3.0207 -3.0207 -3.0074 -3.0074 -2.9691 -2.9691 -2.9199 -2.9199 -2.8543 -2.8543 1.7122 1.7122 2.0646 2.0646 2.5697 2.5697 2.8517 2.8517 3.1265 3.1265 3.1706 3.1706 3.2223 3.2223 3.3433 3.3433 3.4178 3.4178 3.4933 3.4933 3.5915 3.5915 4.0804 4.0804 4.9457 4.9457 5.1418 5.1418 5.1518 5.1518 5.4908 5.4908 5.5298 5.5298 5.7522 5.7522 5.7665 5.7665 5.9563 5.9563 6.1128 6.1128 6.3059 6.3059 7.4568 7.4568 7.8504 7.8504 7.8992 7.8992 8.1393 8.1393 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 0.9999 0.9999 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5312-0.4846 ( 35228 PWs) bands (ev): -72.7854 -72.7854 -72.7854 -72.7854 -42.5726 -42.5726 -42.5726 -42.5726 -41.3915 -41.3915 -41.3915 -41.3915 -41.3488 -41.3488 -41.3488 -41.3488 -15.6893 -15.6893 -15.6892 -15.6892 -15.6796 -15.6796 -15.6794 -15.6794 -5.3991 -5.3991 -5.3989 -5.3989 -5.2144 -5.2144 -5.2142 -5.2142 -4.4462 -4.4462 -4.4462 -4.4462 -4.3535 -4.3535 -4.3535 -4.3535 -3.1744 -3.1744 -3.1744 -3.1744 -3.0533 -3.0533 -3.0532 -3.0532 -2.9422 -2.9422 -2.9422 -2.9422 -2.8971 -2.8971 -2.8971 -2.8971 2.0060 2.0060 2.0060 2.0060 2.6397 2.6397 2.6398 2.6398 3.0352 3.0352 3.0353 3.0353 3.2293 3.2293 3.2295 3.2295 3.5317 3.5317 3.5317 3.5317 3.6492 3.6492 3.6493 3.6493 5.0294 5.0294 5.0300 5.0300 5.5390 5.5390 5.5391 5.5391 5.6023 5.6023 5.6027 5.6027 5.9376 5.9376 5.9382 5.9382 6.0148 6.0148 6.0153 6.0153 7.8427 7.8427 7.8427 7.8427 7.9083 7.9083 7.9083 7.9083 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 0.9952 0.9952 0.9952 0.9952 0.6635 0.6635 0.6567 0.6567 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5312-0.1349 ( 35223 PWs) bands (ev): -72.7861 -72.7861 -72.7845 -72.7845 -42.5732 -42.5732 -42.5720 -42.5720 -41.3929 -41.3929 -41.3902 -41.3902 -41.3490 -41.3490 -41.3486 -41.3486 -15.7036 -15.7036 -15.6893 -15.6893 -15.6735 -15.6735 -15.6712 -15.6712 -5.4980 -5.4980 -5.2882 -5.2882 -5.2080 -5.2080 -5.1790 -5.1790 -4.4842 -4.4842 -4.4379 -4.4379 -4.3834 -4.3834 -4.3079 -4.3079 -3.1900 -3.1900 -3.1464 -3.1464 -3.0835 -3.0835 -3.0354 -3.0354 -3.0127 -3.0127 -2.9378 -2.9378 -2.9247 -2.9247 -2.8557 -2.8557 1.8577 1.8577 1.9598 1.9598 2.6335 2.6335 2.7124 2.7124 3.0421 3.0421 3.1330 3.1330 3.1894 3.1894 3.2691 3.2691 3.3474 3.3474 3.5361 3.5361 3.6093 3.6093 3.8352 3.8352 4.9764 4.9764 5.0964 5.0964 5.3830 5.3830 5.5213 5.5213 5.5632 5.5632 5.6810 5.6810 5.8739 5.8739 5.9365 5.9365 6.0366 6.0366 6.0972 6.0972 7.6426 7.6426 7.7563 7.7563 7.9647 7.9647 8.0009 8.0009 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 0.9987 0.9987 0.9723 0.9723 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5312 0.2147 ( 35191 PWs) bands (ev): -72.7857 -72.7857 -72.7840 -72.7840 -42.5735 -42.5735 -42.5716 -42.5716 -41.3937 -41.3937 -41.3893 -41.3893 -41.3490 -41.3490 -41.3485 -41.3485 -15.7083 -15.7083 -15.6999 -15.6999 -15.6656 -15.6656 -15.6642 -15.6642 -5.5701 -5.5701 -5.2088 -5.2088 -5.1488 -5.1488 -5.1138 -5.1138 -4.5290 -4.5290 -4.5014 -4.5014 -4.3507 -4.3507 -4.3155 -4.3155 -3.2263 -3.2263 -3.2125 -3.2125 -3.0881 -3.0881 -3.0415 -3.0415 -2.9845 -2.9845 -2.9381 -2.9381 -2.9227 -2.9227 -2.8363 -2.8363 1.6590 1.6590 2.0200 2.0200 2.5134 2.5134 2.7567 2.7567 3.0592 3.0592 3.1104 3.1104 3.1871 3.1871 3.2278 3.2278 3.3852 3.3852 3.5019 3.5019 3.5675 3.5675 4.0609 4.0609 4.9178 4.9178 5.1445 5.1445 5.1851 5.1851 5.4748 5.4748 5.5306 5.5306 5.7368 5.7368 5.7781 5.7781 5.8883 5.8883 6.0761 6.0761 6.2640 6.2640 7.8402 7.8402 7.9397 7.9397 8.0302 8.0302 8.3112 8.3113 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 0.9974 0.9974 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 k = 0.2500-0.0897 0.1947 ( 35201 PWs) bands (ev): -72.7855 -72.7855 -72.7845 -72.7845 -42.5736 -42.5736 -42.5715 -42.5715 -41.3938 -41.3938 -41.3892 -41.3892 -41.3491 -41.3491 -41.3485 -41.3485 -15.7151 -15.7151 -15.6952 -15.6952 -15.6656 -15.6656 -15.6623 -15.6623 -5.5145 -5.5145 -5.1885 -5.1885 -5.1330 -5.1330 -5.0899 -5.0899 -4.5399 -4.5399 -4.5245 -4.5245 -4.4020 -4.4020 -4.3262 -4.3262 -3.2479 -3.2479 -3.2331 -3.2331 -3.1462 -3.1462 -3.0194 -3.0194 -2.9946 -2.9946 -2.9643 -2.9643 -2.9272 -2.9272 -2.8436 -2.8436 1.6845 1.6845 2.0708 2.0708 2.5377 2.5377 2.8392 2.8392 3.1227 3.1227 3.1526 3.1526 3.2148 3.2148 3.3366 3.3366 3.3938 3.3938 3.4951 3.4951 3.5747 3.5747 4.0920 4.0920 4.9366 4.9366 5.1346 5.1346 5.1551 5.1551 5.4860 5.4860 5.5307 5.5307 5.7540 5.7540 5.7608 5.7608 5.9400 5.9400 6.1005 6.1005 6.3183 6.3183 7.5779 7.5779 7.9066 7.9066 7.9361 7.9361 8.1612 8.1612 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 0.9999 0.9999 0.9974 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0897 0.5443 ( 35197 PWs) bands (ev): -72.7856 -72.7856 -72.7844 -72.7844 -42.5734 -42.5734 -42.5717 -42.5717 -41.3934 -41.3934 -41.3896 -41.3896 -41.3490 -41.3490 -41.3486 -41.3486 -15.7049 -15.7049 -15.6974 -15.6974 -15.6683 -15.6683 -15.6672 -15.6672 -5.5641 -5.5641 -5.2516 -5.2516 -5.2001 -5.2001 -5.1483 -5.1483 -4.5011 -4.5011 -4.4670 -4.4670 -4.3376 -4.3376 -4.3021 -4.3021 -3.1934 -3.1934 -3.1724 -3.1724 -3.0861 -3.0861 -3.0323 -3.0323 -2.9726 -2.9726 -2.9398 -2.9398 -2.9088 -2.9088 -2.8354 -2.8354 1.6921 1.6921 1.9117 1.9117 2.5715 2.5715 2.7053 2.7053 3.0572 3.0572 3.1014 3.1014 3.1736 3.1736 3.2218 3.2218 3.3847 3.3847 3.4701 3.4701 3.5621 3.5621 3.9440 3.9440 4.9357 4.9357 5.1385 5.1385 5.2770 5.2770 5.4992 5.4992 5.5410 5.5410 5.7199 5.7199 5.8114 5.8114 5.9046 5.9046 6.0633 6.0633 6.1679 6.1679 7.7927 7.7927 7.9396 7.9396 8.1788 8.1788 8.2995 8.2995 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 0.9997 0.9997 0.9945 0.9945 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0897 0.8940 ( 35223 PWs) bands (ev): -72.7854 -72.7854 -72.7853 -72.7853 -42.5729 -42.5729 -42.5722 -42.5722 -41.3922 -41.3922 -41.3908 -41.3908 -41.3489 -41.3489 -41.3487 -41.3487 -15.6928 -15.6928 -15.6885 -15.6885 -15.6801 -15.6801 -15.6759 -15.6759 -5.5144 -5.5144 -5.3655 -5.3655 -5.2566 -5.2566 -5.2177 -5.2177 -4.4379 -4.4379 -4.3973 -4.3973 -4.3347 -4.3347 -4.3054 -4.3054 -3.1335 -3.1335 -3.0754 -3.0754 -3.0639 -3.0639 -3.0077 -3.0077 -2.9656 -2.9656 -2.9550 -2.9550 -2.9207 -2.9207 -2.8677 -2.8677 1.8361 1.8361 1.8688 1.8688 2.5911 2.5911 2.6307 2.6307 2.9721 2.9721 3.0492 3.0492 3.1877 3.1877 3.2443 3.2443 3.3242 3.3242 3.5010 3.5010 3.6107 3.6107 3.7175 3.7175 4.9991 4.9991 5.0810 5.0810 5.4874 5.4874 5.5554 5.5554 5.5875 5.5875 5.6342 5.6342 5.8983 5.8983 5.9146 5.9146 5.9727 5.9727 6.0054 6.0054 7.7056 7.7056 7.9104 7.9104 8.1429 8.1429 8.1977 8.1977 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 0.9999 0.9999 0.9842 0.9842 0.8541 0.8541 0.1592 0.1592 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0897-0.5045 ( 35228 PWs) bands (ev): -72.7856 -72.7856 -72.7852 -72.7852 -42.5729 -42.5729 -42.5722 -42.5722 -41.3922 -41.3922 -41.3908 -41.3908 -41.3489 -41.3489 -41.3487 -41.3487 -15.6982 -15.6982 -15.6833 -15.6833 -15.6796 -15.6796 -15.6764 -15.6764 -5.4261 -5.4261 -5.3803 -5.3803 -5.2375 -5.2375 -5.1915 -5.1915 -4.4584 -4.4584 -4.4210 -4.4210 -4.3900 -4.3900 -4.3154 -4.3154 -3.2002 -3.2002 -3.1241 -3.1241 -3.0867 -3.0867 -3.0087 -3.0087 -2.9743 -2.9743 -2.9512 -2.9512 -2.9098 -2.9098 -2.8657 -2.8657 1.9331 1.9331 1.9675 1.9675 2.6208 2.6208 2.6851 2.6851 3.0118 3.0118 3.0805 3.0805 3.1864 3.1864 3.2740 3.2740 3.4732 3.4732 3.5398 3.5398 3.6108 3.6108 3.6881 3.6881 5.0085 5.0085 5.0605 5.0605 5.4684 5.4684 5.5127 5.5127 5.6093 5.6093 5.6528 5.6528 5.9194 5.9194 5.9560 5.9560 6.0017 6.0017 6.0518 6.0518 7.5184 7.5184 7.9316 7.9316 8.0026 8.0026 8.0895 8.0895 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 0.9993 0.9993 0.5420 0.5420 0.0461 0.0461 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0897-0.1549 ( 35199 PWs) bands (ev): -72.7857 -72.7857 -72.7843 -72.7843 -42.5734 -42.5734 -42.5717 -42.5717 -41.3934 -41.3934 -41.3896 -41.3896 -41.3490 -41.3490 -41.3486 -41.3486 -15.7128 -15.7128 -15.6893 -15.6893 -15.6693 -15.6693 -15.6666 -15.6666 -5.4427 -5.4427 -5.2363 -5.2363 -5.2010 -5.2010 -5.1083 -5.1083 -4.5118 -4.5118 -4.4840 -4.4840 -4.4385 -4.4385 -4.3221 -4.3221 -3.2407 -3.2407 -3.2076 -3.2076 -3.1228 -3.1228 -3.0479 -3.0479 -3.0145 -3.0145 -2.9574 -2.9574 -2.9159 -2.9159 -2.8604 -2.8604 1.8392 1.8392 2.0191 2.0191 2.6575 2.6575 2.8154 2.8154 3.1110 3.1110 3.1645 3.1645 3.2146 3.2146 3.3381 3.3381 3.4032 3.4032 3.5364 3.5364 3.6588 3.6588 3.9258 3.9258 4.9743 4.9743 5.1168 5.1168 5.2631 5.2631 5.4894 5.4894 5.5558 5.5558 5.7314 5.7314 5.8345 5.8345 5.9906 5.9906 6.1091 6.1091 6.1857 6.1857 7.4935 7.4935 7.6222 7.6222 7.8858 7.8858 8.0749 8.0749 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 0.9999 0.9999 0.9837 0.9837 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 k = 0.2500 0.1759 0.4370 ( 35215 PWs) bands (ev): -72.7860 -72.7860 -72.7844 -72.7844 -42.5733 -42.5733 -42.5718 -42.5718 -41.3931 -41.3931 -41.3899 -41.3899 -41.3490 -41.3490 -41.3486 -41.3486 -15.7058 -15.7058 -15.6921 -15.6921 -15.6707 -15.6707 -15.6692 -15.6692 -5.5216 -5.5216 -5.2574 -5.2574 -5.1993 -5.1993 -5.1641 -5.1641 -4.4958 -4.4958 -4.4548 -4.4548 -4.3742 -4.3742 -4.3042 -4.3042 -3.1925 -3.1925 -3.1689 -3.1689 -3.0689 -3.0689 -3.0466 -3.0466 -3.0177 -3.0177 -2.9366 -2.9366 -2.9193 -2.9193 -2.8553 -2.8553 1.7991 1.7991 1.9527 1.9527 2.6192 2.6192 2.7320 2.7320 3.0537 3.0537 3.1480 3.1480 3.1900 3.1900 3.2507 3.2507 3.3574 3.3574 3.5030 3.5030 3.5973 3.5973 3.8998 3.8998 4.9597 4.9597 5.1164 5.1164 5.3279 5.3279 5.5176 5.5176 5.5425 5.5425 5.6983 5.6983 5.8443 5.8443 5.9273 5.9273 6.0587 6.0587 6.1280 6.1280 7.7046 7.7046 7.7677 7.7677 7.9339 7.9339 8.0029 8.0029 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 0.9990 0.9990 0.9938 0.9938 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 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 0.1759 0.7866 ( 35229 PWs) bands (ev): -72.7854 -72.7854 -72.7854 -72.7854 -42.5727 -42.5727 -42.5724 -42.5724 -41.3919 -41.3919 -41.3912 -41.3912 -41.3488 -41.3488 -41.3488 -41.3488 -15.6895 -15.6895 -15.6855 -15.6855 -15.6825 -15.6825 -15.6796 -15.6796 -5.4858 -5.4858 -5.4220 -5.4220 -5.2652 -5.2652 -5.2481 -5.2481 -4.3980 -4.3980 -4.3695 -4.3695 -4.3403 -4.3403 -4.3154 -4.3154 -3.0799 -3.0799 -3.0565 -3.0565 -3.0393 -3.0393 -3.0063 -3.0063 -2.9661 -2.9661 -2.9473 -2.9473 -2.9275 -2.9275 -2.8993 -2.8993 1.8318 1.8318 1.8408 1.8408 2.5751 2.5751 2.6016 2.6016 2.9702 2.9702 2.9987 2.9987 3.1970 3.1970 3.2245 3.2245 3.3935 3.3935 3.4771 3.4771 3.5666 3.5666 3.6241 3.6241 5.0235 5.0235 5.0658 5.0658 5.5255 5.5255 5.5727 5.5727 5.5799 5.5799 5.6111 5.6111 5.9092 5.9092 5.9200 5.9200 5.9509 5.9509 5.9786 5.9786 7.9479 7.9479 7.9819 7.9819 8.1168 8.1168 8.2380 8.2381 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 0.9982 0.9982 0.9457 0.9457 0.9110 0.9110 0.5095 0.5095 0.0000 0.0000 0.0000 0.0000 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 0.1759 1.1362 ( 35209 PWs) bands (ev): -72.7854 -72.7854 -72.7849 -72.7849 -42.5730 -42.5730 -42.5721 -42.5721 -41.3926 -41.3926 -41.3905 -41.3905 -41.3489 -41.3489 -41.3487 -41.3487 -15.6977 -15.6977 -15.6897 -15.6897 -15.6763 -15.6763 -15.6737 -15.6737 -5.5183 -5.5183 -5.3382 -5.3382 -5.2497 -5.2497 -5.2101 -5.2101 -4.4480 -4.4480 -4.3990 -4.3990 -4.3526 -4.3526 -4.3014 -4.3014 -3.1403 -3.1403 -3.0999 -3.0999 -3.0498 -3.0498 -3.0183 -3.0183 -2.9938 -2.9938 -2.9474 -2.9474 -2.9150 -2.9150 -2.8651 -2.8651 1.8212 1.8212 1.8722 1.8722 2.5935 2.5935 2.6598 2.6598 2.9987 2.9987 3.0778 3.0778 3.1781 3.1781 3.2546 3.2546 3.3323 3.3323 3.5185 3.5185 3.5565 3.5565 3.7426 3.7426 4.9851 4.9851 5.0974 5.0974 5.4353 5.4353 5.5503 5.5503 5.5654 5.5654 5.6646 5.6646 5.8765 5.8765 5.9131 5.9131 6.0056 6.0056 6.0510 6.0510 7.7465 7.7465 7.8538 7.8538 8.0986 8.0987 8.1470 8.1470 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 0.9891 0.9891 0.9676 0.9676 0.0200 0.0200 0.0000 0.0000 0.0000 0.0000 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 0.1759-0.2622 ( 35230 PWs) bands (ev): -72.7865 -72.7865 -72.7843 -72.7843 -42.5735 -42.5735 -42.5717 -42.5717 -41.3936 -41.3936 -41.3895 -41.3895 -41.3491 -41.3491 -41.3485 -41.3485 -15.7123 -15.7123 -15.6932 -15.6932 -15.6676 -15.6676 -15.6650 -15.6650 -5.5083 -5.5083 -5.1880 -5.1880 -5.1534 -5.1534 -5.1112 -5.1112 -4.5289 -4.5289 -4.5079 -4.5079 -4.4072 -4.4072 -4.3183 -4.3183 -3.2386 -3.2386 -3.2210 -3.2210 -3.0946 -3.0946 -3.0539 -3.0539 -3.0307 -3.0307 -2.9672 -2.9672 -2.9107 -2.9107 -2.8670 -2.8670 1.7745 1.7745 2.0494 2.0494 2.6170 2.6170 2.8005 2.8005 3.1024 3.1024 3.1751 3.1751 3.2123 3.2123 3.2755 3.2755 3.4225 3.4225 3.4862 3.4862 3.6537 3.6537 4.0540 4.0540 4.9529 4.9529 5.1275 5.1275 5.2162 5.2162 5.4949 5.4949 5.5256 5.5256 5.7156 5.7156 5.7999 5.7999 5.9496 5.9496 6.0861 6.0861 6.2131 6.2131 7.6613 7.6613 7.7101 7.7101 7.7705 7.7705 7.9218 7.9218 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 0.9998 0.9998 0.9982 0.9982 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 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 0.1759 0.0874 ( 35241 PWs) bands (ev): -72.7866 -72.7866 -72.7845 -72.7845 -42.5736 -42.5736 -42.5716 -42.5716 -41.3938 -41.3938 -41.3892 -41.3892 -41.3491 -41.3491 -41.3485 -41.3485 -15.7158 -15.7158 -15.6936 -15.6936 -15.6664 -15.6664 -15.6625 -15.6625 -5.4958 -5.4958 -5.1414 -5.1414 -5.1292 -5.1292 -5.0763 -5.0763 -4.5531 -4.5531 -4.5326 -4.5326 -4.4340 -4.4340 -4.3301 -4.3301 -3.2740 -3.2740 -3.2409 -3.2409 -3.1098 -3.1098 -3.0448 -3.0448 -3.0340 -3.0340 -3.0011 -3.0011 -2.9026 -2.9026 -2.8863 -2.8863 1.7587 1.7587 2.1046 2.1046 2.6146 2.6146 2.8322 2.8322 3.1388 3.1388 3.1735 3.1735 3.2148 3.2148 3.3440 3.3440 3.4180 3.4180 3.5113 3.5113 3.7010 3.7010 4.1576 4.1576 4.9548 4.9548 5.1302 5.1302 5.1394 5.1394 5.4857 5.4857 5.5178 5.5178 5.7240 5.7240 5.7664 5.7664 5.9730 5.9730 6.0905 6.0905 6.2783 6.2783 7.4838 7.4838 7.5786 7.5786 7.6650 7.6650 8.0639 8.0639 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 0.9999 0.9999 0.9990 0.9990 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6209-0.2898 ( 35212 PWs) bands (ev): -72.7854 -72.7854 -72.7849 -72.7849 -42.5726 -42.5726 -42.5726 -42.5726 -41.3915 -41.3915 -41.3915 -41.3915 -41.3488 -41.3488 -41.3488 -41.3488 -15.6889 -15.6889 -15.6866 -15.6866 -15.6819 -15.6819 -15.6798 -15.6798 -5.4529 -5.4529 -5.4085 -5.4085 -5.2483 -5.2483 -5.2206 -5.2206 -4.4337 -4.4337 -4.4040 -4.4040 -4.3506 -4.3506 -4.3177 -4.3177 -3.1632 -3.1632 -3.0963 -3.0963 -3.0524 -3.0524 -3.0087 -3.0087 -2.9524 -2.9524 -2.9447 -2.9447 -2.9232 -2.9232 -2.8803 -2.8803 1.8956 1.8956 1.9290 1.9290 2.5920 2.5920 2.6431 2.6431 2.9692 2.9692 3.0499 3.0499 3.2026 3.2026 3.2420 3.2420 3.4150 3.4150 3.5146 3.5146 3.6112 3.6112 3.6648 3.6648 5.0335 5.0335 5.0406 5.0406 5.5413 5.5413 5.5560 5.5560 5.5920 5.5920 5.6097 5.6097 5.9194 5.9194 5.9495 5.9495 5.9613 5.9613 5.9900 5.9900 7.6148 7.6148 8.0368 8.0368 8.1169 8.1169 8.1685 8.1686 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 0.9943 0.9943 0.9835 0.9835 0.8078 0.8078 0.5340 0.5340 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6209 0.0598 ( 35202 PWs) bands (ev): -72.7854 -72.7854 -72.7847 -72.7847 -42.5732 -42.5732 -42.5719 -42.5719 -41.3929 -41.3929 -41.3902 -41.3902 -41.3489 -41.3489 -41.3486 -41.3486 -15.6998 -15.6998 -15.6933 -15.6933 -15.6730 -15.6730 -15.6715 -15.6715 -5.5445 -5.5445 -5.3148 -5.3148 -5.2421 -5.2421 -5.1917 -5.1917 -4.4620 -4.4620 -4.4230 -4.4230 -4.3338 -4.3338 -4.2956 -4.2956 -3.1495 -3.1495 -3.1197 -3.1197 -3.0600 -3.0600 -3.0242 -3.0242 -2.9828 -2.9828 -2.9410 -2.9410 -2.9047 -2.9047 -2.8504 -2.8504 1.7569 1.7569 1.8489 1.8489 2.5847 2.5847 2.6674 2.6674 3.0184 3.0184 3.0834 3.0834 3.1617 3.1617 3.2600 3.2600 3.3233 3.3233 3.4822 3.4822 3.5638 3.5638 3.8081 3.8081 4.9670 4.9670 5.1184 5.1184 5.3835 5.3835 5.5272 5.5272 5.5587 5.5587 5.6881 5.6881 5.8559 5.8559 5.8990 5.8990 6.0270 6.0270 6.0864 6.0864 7.7756 7.7756 7.9119 7.9119 8.1021 8.1021 8.3385 8.3385 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 0.9980 0.9980 0.9799 0.9799 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6209 0.4094 ( 35229 PWs) bands (ev): -72.7862 -72.7862 -72.7846 -72.7846 -42.5735 -42.5735 -42.5716 -42.5716 -41.3937 -41.3937 -41.3893 -41.3893 -41.3491 -41.3491 -41.3485 -41.3485 -15.7075 -15.7075 -15.7006 -15.7006 -15.6656 -15.6656 -15.6644 -15.6644 -5.5788 -5.5788 -5.1924 -5.1924 -5.1380 -5.1380 -5.1029 -5.1029 -4.5395 -4.5395 -4.5158 -4.5158 -4.3518 -4.3518 -4.3091 -4.3091 -3.2433 -3.2433 -3.2119 -3.2119 -3.0795 -3.0795 -3.0554 -3.0554 -2.9987 -2.9987 -2.9337 -2.9337 -2.9130 -2.9130 -2.8451 -2.8451 1.6721 1.6721 2.0373 2.0373 2.5022 2.5022 2.7684 2.7684 3.0293 3.0293 3.1328 3.1328 3.1776 3.1776 3.2135 3.2135 3.3870 3.3870 3.4931 3.4931 3.6495 3.6495 4.1104 4.1104 4.9176 4.9176 5.1381 5.1381 5.1821 5.1821 5.4738 5.4738 5.5199 5.5199 5.7284 5.7284 5.7731 5.7731 5.9068 5.9068 6.0450 6.0450 6.2509 6.2509 7.6146 7.6146 7.7189 7.7189 8.1517 8.1517 8.3229 8.3229 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 0.9988 0.9988 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6209-0.9890 ( 35247 PWs) bands (ev): -72.7869 -72.7869 -72.7843 -72.7843 -42.5735 -42.5735 -42.5716 -42.5716 -41.3937 -41.3937 -41.3893 -41.3893 -41.3491 -41.3491 -41.3485 -41.3485 -15.7116 -15.7116 -15.6963 -15.6963 -15.6664 -15.6664 -15.6640 -15.6640 -5.5464 -5.5464 -5.1444 -5.1444 -5.1136 -5.1136 -5.0913 -5.0913 -4.5576 -4.5576 -4.5390 -4.5390 -4.3904 -4.3904 -4.3158 -4.3158 -3.2662 -3.2662 -3.2284 -3.2284 -3.0874 -3.0874 -3.0595 -3.0595 -3.0333 -3.0333 -2.9764 -2.9764 -2.9138 -2.9138 -2.8654 -2.8654 1.7409 1.7409 2.1021 2.1021 2.5760 2.5760 2.7871 2.7871 3.0691 3.0691 3.1616 3.1616 3.1902 3.1902 3.2883 3.2883 3.4185 3.4185 3.4856 3.4856 3.7477 3.7477 4.1836 4.1836 4.9407 4.9407 5.1261 5.1261 5.1696 5.1696 5.4798 5.4798 5.5118 5.5118 5.7046 5.7046 5.7793 5.7793 5.9428 5.9428 6.0540 6.0540 6.2343 6.2343 7.4686 7.4687 7.5111 7.5111 7.9615 7.9615 8.0865 8.0865 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 0.9999 0.9999 0.9993 0.9993 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6209-0.6394 ( 35241 PWs) bands (ev): -72.7864 -72.7864 -72.7848 -72.7848 -42.5732 -42.5732 -42.5720 -42.5720 -41.3929 -41.3929 -41.3902 -41.3902 -41.3490 -41.3490 -41.3486 -41.3486 -15.7030 -15.7030 -15.6897 -15.6897 -15.6741 -15.6741 -15.6709 -15.6709 -5.5059 -5.5059 -5.2477 -5.2477 -5.1872 -5.1872 -5.1584 -5.1584 -4.5104 -4.5104 -4.4672 -4.4672 -4.3785 -4.3785 -4.3148 -4.3148 -3.2178 -3.2178 -3.1517 -3.1517 -3.1053 -3.1053 -3.0626 -3.0626 -3.0059 -3.0059 -2.9521 -2.9521 -2.9249 -2.9249 -2.8446 -2.8446 1.8816 1.8816 2.0475 2.0475 2.6384 2.6384 2.6983 2.6983 3.0479 3.0479 3.1327 3.1327 3.2163 3.2163 3.2632 3.2632 3.3185 3.3185 3.5488 3.5488 3.7314 3.7314 3.9220 3.9220 4.9792 4.9792 5.0786 5.0786 5.3923 5.3923 5.5255 5.5255 5.5704 5.5704 5.6531 5.6531 5.8944 5.8944 5.9521 5.9521 6.0216 6.0216 6.0839 6.0839 7.5473 7.5473 7.6547 7.6547 7.8281 7.8281 8.0777 8.0777 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 0.9982 0.9982 0.9538 0.9538 0.0450 0.0450 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3553-0.0475 ( 35215 PWs) bands (ev): -72.7857 -72.7857 -72.7848 -72.7848 -42.5733 -42.5733 -42.5718 -42.5718 -41.3932 -41.3932 -41.3899 -41.3899 -41.3490 -41.3490 -41.3486 -41.3486 -15.7079 -15.7079 -15.6901 -15.6901 -15.6706 -15.6706 -15.6691 -15.6691 -5.4901 -5.4901 -5.2928 -5.2928 -5.1935 -5.1935 -5.1636 -5.1636 -4.4918 -4.4918 -4.4603 -4.4603 -4.3861 -4.3861 -4.3025 -4.3025 -3.2086 -3.2086 -3.1654 -3.1654 -3.1018 -3.1018 -3.0232 -3.0232 -3.0076 -3.0076 -2.9391 -2.9391 -2.9043 -2.9043 -2.8453 -2.8453 1.7891 1.7891 1.9308 1.9308 2.6258 2.6258 2.7520 2.7520 3.0818 3.0818 3.1312 3.1312 3.1812 3.1812 3.3138 3.3138 3.3792 3.3792 3.5168 3.5168 3.5520 3.5520 3.8632 3.8632 4.9686 4.9686 5.1170 5.1170 5.3217 5.3217 5.5025 5.5025 5.5530 5.5530 5.7194 5.7194 5.8490 5.8490 5.9640 5.9640 6.0541 6.0541 6.1414 6.1414 7.5885 7.5885 7.8973 7.8973 8.0445 8.0446 8.1632 8.1634 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 0.9997 0.9997 0.9867 0.9867 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3553 0.3021 ( 35217 PWs) bands (ev): -72.7857 -72.7857 -72.7847 -72.7847 -42.5736 -42.5736 -42.5715 -42.5715 -41.3938 -41.3938 -41.3892 -41.3892 -41.3491 -41.3491 -41.3485 -41.3485 -15.7094 -15.7094 -15.7005 -15.7005 -15.6646 -15.6646 -15.6636 -15.6636 -5.5743 -5.5743 -5.2114 -5.2114 -5.1234 -5.1234 -5.1052 -5.1052 -4.5394 -4.5394 -4.5180 -4.5180 -4.3415 -4.3415 -4.3237 -4.3237 -3.2392 -3.2392 -3.2191 -3.2191 -3.1154 -3.1154 -3.0358 -3.0358 -2.9647 -2.9647 -2.9431 -2.9431 -2.9152 -2.9152 -2.8182 -2.8182 1.6228 1.6228 2.0495 2.0495 2.4613 2.4613 2.7647 2.7647 3.0549 3.0549 3.1143 3.1143 3.1840 3.1840 3.2261 3.2261 3.3833 3.3833 3.5130 3.5130 3.5855 3.5855 4.0976 4.0976 4.9152 4.9152 5.1434 5.1434 5.1611 5.1611 5.4785 5.4785 5.5214 5.5214 5.7464 5.7464 5.7633 5.7633 5.9279 5.9279 6.0358 6.0358 6.3001 6.3001 7.7508 7.7508 8.0741 8.0741 8.2323 8.2323 8.2850 8.2850 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 0.9999 0.9999 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3553 0.6517 ( 35227 PWs) bands (ev): -72.7864 -72.7864 -72.7843 -72.7843 -42.5735 -42.5735 -42.5717 -42.5717 -41.3936 -41.3936 -41.3895 -41.3895 -41.3491 -41.3491 -41.3486 -41.3486 -15.7047 -15.7047 -15.7008 -15.7008 -15.6664 -15.6664 -15.6660 -15.6660 -5.5830 -5.5830 -5.2032 -5.2032 -5.1601 -5.1601 -5.1114 -5.1114 -4.5317 -4.5317 -4.5073 -4.5073 -4.3419 -4.3419 -4.3011 -4.3011 -3.2311 -3.2311 -3.1996 -3.1996 -3.0824 -3.0824 -3.0602 -3.0602 -2.9831 -2.9831 -2.9315 -2.9315 -2.9099 -2.9099 -2.8434 -2.8434 1.6894 1.6894 1.9898 1.9898 2.5297 2.5297 2.7457 2.7457 3.0226 3.0226 3.1339 3.1339 3.1637 3.1637 3.1977 3.1977 3.4065 3.4065 3.4568 3.4568 3.6842 3.6842 4.0783 4.0783 4.9230 4.9230 5.1328 5.1328 5.2256 5.2256 5.4829 5.4829 5.5233 5.5233 5.7185 5.7185 5.7894 5.7894 5.9236 5.9236 6.0279 6.0279 6.2025 6.2025 7.5858 7.5858 7.6679 7.6679 8.1653 8.1653 8.2567 8.2567 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 0.9999 0.9999 0.9985 0.9985 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3553-0.7468 ( 35256 PWs) bands (ev): -72.7867 -72.7867 -72.7849 -72.7849 -42.5730 -42.5730 -42.5721 -42.5721 -41.3926 -41.3926 -41.3905 -41.3905 -41.3490 -41.3490 -41.3487 -41.3487 -15.6979 -15.6979 -15.6893 -15.6893 -15.6777 -15.6777 -15.6727 -15.6727 -5.5166 -5.5166 -5.2795 -5.2795 -5.2198 -5.2198 -5.1704 -5.1704 -4.4978 -4.4978 -4.4462 -4.4462 -4.3548 -4.3548 -4.3096 -4.3096 -3.2099 -3.2099 -3.1138 -3.1138 -3.0906 -3.0906 -3.0616 -3.0616 -2.9808 -2.9808 -2.9526 -2.9526 -2.9159 -2.9159 -2.8436 -2.8436 1.8768 1.8768 2.0030 2.0030 2.6105 2.6105 2.6835 2.6835 3.0010 3.0010 3.1085 3.1085 3.2164 3.2164 3.2583 3.2583 3.2994 3.2994 3.5305 3.5305 3.7267 3.7267 3.8629 3.8629 4.9837 4.9837 5.0718 5.0718 5.4506 5.4506 5.5587 5.5587 5.5654 5.5654 5.6291 5.6291 5.9154 5.9154 5.9413 5.9413 5.9957 5.9957 6.0304 6.0304 7.5131 7.5131 7.7241 7.7241 7.9523 7.9523 8.0879 8.0879 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 0.9799 0.9799 0.9675 0.9675 0.2163 0.2163 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3553-0.3972 ( 35244 PWs) bands (ev): -72.7856 -72.7856 -72.7855 -72.7855 -42.5727 -42.5727 -42.5724 -42.5724 -41.3919 -41.3919 -41.3912 -41.3912 -41.3488 -41.3488 -41.3488 -41.3488 -15.6950 -15.6950 -15.6830 -15.6830 -15.6802 -15.6802 -15.6792 -15.6792 -5.4180 -5.4180 -5.3710 -5.3710 -5.2493 -5.2493 -5.1789 -5.1789 -4.4721 -4.4721 -4.4342 -4.4342 -4.3803 -4.3803 -4.3219 -4.3219 -3.2292 -3.2292 -3.1187 -3.1187 -3.0909 -3.0909 -3.0212 -3.0212 -2.9614 -2.9614 -2.9405 -2.9405 -2.9051 -2.9051 -2.8662 -2.8662 1.9465 1.9465 2.0323 2.0323 2.5982 2.5982 2.6902 2.6902 2.9907 2.9907 3.0738 3.0738 3.1997 3.1997 3.2808 3.2808 3.4876 3.4876 3.5721 3.5721 3.6231 3.6231 3.7071 3.7071 5.0179 5.0179 5.0394 5.0394 5.4965 5.4965 5.5139 5.5139 5.6199 5.6199 5.6304 5.6304 5.9629 5.9629 5.9660 5.9660 5.9881 5.9881 6.0261 6.0261 7.4997 7.4997 7.8703 7.8703 7.9234 7.9234 8.1432 8.1433 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 0.9998 0.9998 0.9992 0.9992 0.3513 0.3513 0.2000 0.2000 0.0000 0.0000 0.0000 0.0000 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 0.1794-0.3895 ( 35208 PWs) bands (ev): -72.7863 -72.7863 -72.7839 -72.7839 -42.5736 -42.5736 -42.5715 -42.5715 -41.3938 -41.3938 -41.3892 -41.3892 -41.3491 -41.3491 -41.3485 -41.3485 -15.7080 -15.7080 -15.7024 -15.7024 -15.6642 -15.6642 -15.6636 -15.6636 -5.5796 -5.5796 -5.2041 -5.2041 -5.1283 -5.1283 -5.1016 -5.1016 -4.5371 -4.5371 -4.5130 -4.5130 -4.3357 -4.3357 -4.3323 -4.3323 -3.2316 -3.2316 -3.2278 -3.2278 -3.0858 -3.0858 -3.0474 -3.0474 -2.9754 -2.9754 -2.9445 -2.9445 -2.9182 -2.9182 -2.8285 -2.8285 1.6284 1.6284 2.0728 2.0728 2.4533 2.4533 2.7624 2.7624 3.0556 3.0556 3.0801 3.0801 3.1867 3.1867 3.2449 3.2449 3.3604 3.3604 3.5195 3.5195 3.5715 3.5715 4.1004 4.1004 4.9088 4.9088 5.1411 5.1411 5.1517 5.1517 5.4614 5.4614 5.5265 5.5265 5.7506 5.7506 5.7577 5.7577 5.8741 5.8741 6.0746 6.0746 6.3105 6.3105 7.9528 7.9528 8.0101 8.0101 8.0394 8.0394 8.2820 8.2820 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 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1794-0.0399 ( 35218 PWs) bands (ev): -72.7858 -72.7858 -72.7847 -72.7847 -42.5734 -42.5734 -42.5717 -42.5717 -41.3934 -41.3934 -41.3896 -41.3896 -41.3490 -41.3490 -41.3486 -41.3486 -15.7074 -15.7074 -15.6948 -15.6948 -15.6686 -15.6686 -15.6671 -15.6671 -5.5420 -5.5420 -5.2315 -5.2315 -5.1876 -5.1876 -5.1462 -5.1462 -4.5080 -4.5080 -4.4723 -4.4723 -4.3656 -4.3656 -4.3044 -4.3044 -3.2004 -3.2004 -3.1888 -3.1888 -3.0772 -3.0772 -3.0396 -3.0396 -3.0118 -3.0118 -2.9375 -2.9375 -2.9165 -2.9165 -2.8520 -2.8520 1.7434 1.7434 1.9601 1.9601 2.5945 2.5945 2.7442 2.7442 3.0618 3.0618 3.1464 3.1464 3.1943 3.1943 3.2247 3.2247 3.3896 3.3896 3.4764 3.4764 3.5843 3.5843 3.9612 3.9612 4.9439 4.9439 5.1314 5.1314 5.2724 5.2724 5.5035 5.5035 5.5346 5.5346 5.7136 5.7136 5.8164 5.8164 5.9143 5.9143 6.0720 6.0720 6.1679 6.1679 7.7609 7.7609 7.8150 7.8151 7.9140 7.9140 8.0757 8.0757 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 0.9996 0.9996 0.9965 0.9965 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 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 0.1794 0.3098 ( 35238 PWs) bands (ev): -72.7860 -72.7860 -72.7850 -72.7850 -42.5729 -42.5729 -42.5722 -42.5722 -41.3922 -41.3922 -41.3908 -41.3908 -41.3489 -41.3489 -41.3487 -41.3487 -15.6972 -15.6972 -15.6841 -15.6841 -15.6808 -15.6808 -15.6753 -15.6753 -5.4475 -5.4475 -5.3480 -5.3480 -5.2195 -5.2195 -5.1989 -5.1989 -4.4646 -4.4646 -4.4273 -4.4273 -4.3824 -4.3824 -4.3260 -4.3260 -3.1871 -3.1871 -3.1458 -3.1458 -3.0850 -3.0850 -3.0285 -3.0285 -2.9736 -2.9736 -2.9399 -2.9399 -2.9245 -2.9245 -2.8653 -2.8653 1.9598 1.9598 1.9932 1.9932 2.6389 2.6389 2.6656 2.6656 3.0238 3.0238 3.0769 3.0769 3.2078 3.2078 3.2514 3.2514 3.4240 3.4240 3.5979 3.5979 3.6116 3.6116 3.7141 3.7141 5.0053 5.0053 5.0576 5.0576 5.4776 5.4776 5.5329 5.5329 5.5994 5.5994 5.6367 5.6367 5.9171 5.9171 5.9531 5.9531 5.9965 5.9965 6.0494 6.0494 7.6447 7.6447 7.7857 7.7857 7.9721 7.9721 8.1393 8.1393 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 0.9999 0.9999 0.9969 0.9969 0.7093 0.7093 0.1361 0.1361 0.0000 0.0000 0.0000 0.0000 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 0.4449-0.1472 ( 35210 PWs) bands (ev): -72.7855 -72.7855 -72.7848 -72.7848 -42.5733 -42.5733 -42.5718 -42.5718 -41.3932 -41.3932 -41.3899 -41.3899 -41.3490 -41.3490 -41.3486 -41.3486 -15.7014 -15.7014 -15.6966 -15.6966 -15.6704 -15.6704 -15.6692 -15.6692 -5.5626 -5.5626 -5.2729 -5.2729 -5.2304 -5.2304 -5.1678 -5.1678 -4.4830 -4.4830 -4.4456 -4.4456 -4.3293 -4.3293 -4.2975 -4.2975 -3.1708 -3.1708 -3.1463 -3.1463 -3.0710 -3.0710 -3.0326 -3.0326 -2.9728 -2.9728 -2.9401 -2.9401 -2.9056 -2.9056 -2.8427 -2.8427 1.7221 1.7221 1.8713 1.8713 2.5812 2.5812 2.6801 2.6801 3.0342 3.0342 3.0904 3.0904 3.1637 3.1637 3.2315 3.2315 3.3500 3.3500 3.4716 3.4716 3.5768 3.5768 3.8831 3.8831 4.9475 4.9475 5.1307 5.1307 5.3292 5.3292 5.5111 5.5111 5.5524 5.5524 5.7030 5.7030 5.8310 5.8310 5.8983 5.8983 6.0499 6.0499 6.1166 6.1166 7.7913 7.7913 7.8867 7.8867 8.1231 8.1231 8.2891 8.2892 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 0.9994 0.9994 0.9872 0.9872 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 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 0.4449 0.2024 ( 35224 PWs) bands (ev): -72.7858 -72.7858 -72.7849 -72.7849 -42.5727 -42.5727 -42.5724 -42.5724 -41.3919 -41.3919 -41.3912 -41.3912 -41.3488 -41.3488 -41.3487 -41.3487 -15.6923 -15.6923 -15.6831 -15.6831 -15.6823 -15.6823 -15.6796 -15.6796 -5.4508 -5.4508 -5.4259 -5.4259 -5.2474 -5.2474 -5.2296 -5.2296 -4.4252 -4.4252 -4.3932 -4.3932 -4.3565 -4.3565 -4.3092 -4.3092 -3.1481 -3.1481 -3.0845 -3.0845 -3.0494 -3.0494 -3.0019 -3.0019 -2.9651 -2.9651 -2.9477 -2.9477 -2.9148 -2.9148 -2.8823 -2.8823 1.8707 1.8707 1.8939 1.8939 2.5864 2.5864 2.6413 2.6413 2.9721 2.9721 3.0444 3.0444 3.1921 3.1921 3.2441 3.2441 3.4334 3.4334 3.4713 3.4713 3.5972 3.5972 3.6570 3.6570 5.0238 5.0238 5.0553 5.0553 5.5192 5.5192 5.5481 5.5481 5.5953 5.5953 5.6207 5.6207 5.9051 5.9051 5.9453 5.9453 5.9618 5.9618 6.0034 6.0034 7.6183 7.6183 8.0748 8.0749 8.1447 8.1447 8.2348 8.2348 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 0.9989 0.9989 0.9906 0.9906 0.7685 0.7685 0.3377 0.3377 0.0000 0.0000 0.0000 0.0000 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 0.4449 0.5520 ( 35236 PWs) bands (ev): -72.7863 -72.7863 -72.7847 -72.7847 -42.5730 -42.5730 -42.5721 -42.5721 -41.3926 -41.3926 -41.3905 -41.3905 -41.3489 -41.3489 -41.3487 -41.3487 -15.6993 -15.6993 -15.6879 -15.6879 -15.6777 -15.6777 -15.6727 -15.6727 -5.4972 -5.4972 -5.2852 -5.2852 -5.2081 -5.2081 -5.1771 -5.1771 -4.4945 -4.4945 -4.4451 -4.4451 -4.3700 -4.3700 -4.3163 -4.3163 -3.2085 -3.2085 -3.1251 -3.1251 -3.0988 -3.0988 -3.0557 -3.0557 -2.9881 -2.9881 -2.9484 -2.9484 -2.9220 -2.9220 -2.8476 -2.8476 1.9041 1.9041 2.0227 2.0227 2.6230 2.6230 2.6866 2.6866 3.0200 3.0200 3.1092 3.1092 3.2152 3.2152 3.2614 3.2614 3.3253 3.3253 3.5543 3.5543 3.7033 3.7033 3.8432 3.8432 4.9882 4.9882 5.0690 5.0690 5.4465 5.4465 5.5449 5.5449 5.5773 5.5773 5.6371 5.6371 5.9121 5.9121 5.9494 5.9494 5.9998 5.9998 6.0527 6.0527 7.5758 7.5758 7.6813 7.6813 7.9479 7.9479 8.0826 8.0826 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 0.9926 0.9926 0.9252 0.9252 0.1329 0.1329 0.0000 0.0000 0.0000 0.0000 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 0.4449-0.8464 ( 35232 PWs) bands (ev): -72.7866 -72.7866 -72.7842 -72.7842 -42.5735 -42.5735 -42.5717 -42.5717 -41.3936 -41.3936 -41.3895 -41.3895 -41.3491 -41.3491 -41.3485 -41.3485 -15.7106 -15.7106 -15.6947 -15.6947 -15.6673 -15.6673 -15.6655 -15.6655 -5.5351 -5.5351 -5.1539 -5.1539 -5.1330 -5.1330 -5.1034 -5.1034 -4.5469 -4.5469 -4.5288 -4.5288 -4.3919 -4.3919 -4.3154 -4.3154 -3.2514 -3.2514 -3.2233 -3.2233 -3.0907 -3.0907 -3.0616 -3.0616 -3.0368 -3.0368 -2.9746 -2.9746 -2.9180 -2.9180 -2.8607 -2.8607 1.7758 1.7758 2.0901 2.0901 2.6160 2.6160 2.7607 2.7607 3.0803 3.0803 3.1706 3.1706 3.1883 3.1883 3.2822 3.2822 3.4045 3.4045 3.4949 3.4949 3.7589 3.7589 4.1372 4.1372 4.9532 4.9532 5.1172 5.1172 5.2174 5.2174 5.4928 5.4928 5.5176 5.5176 5.6939 5.6939 5.8030 5.8030 5.9544 5.9544 6.0582 6.0582 6.1939 6.1939 7.4941 7.4941 7.5176 7.5176 7.9300 7.9300 7.9851 7.9851 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 0.9998 0.9998 0.9990 0.9990 0.0023 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 k =-0.5000 0.4449-0.4968 ( 35242 PWs) bands (ev): -72.7865 -72.7865 -72.7846 -72.7846 -42.5736 -42.5736 -42.5716 -42.5716 -41.3938 -41.3938 -41.3892 -41.3892 -41.3491 -41.3491 -41.3485 -41.3485 -15.7096 -15.7096 -15.7000 -15.7000 -15.6652 -15.6652 -15.6634 -15.6634 -5.5745 -5.5745 -5.1726 -5.1726 -5.1127 -5.1127 -5.0905 -5.0905 -4.5528 -4.5528 -4.5319 -4.5319 -4.3647 -4.3647 -4.3125 -4.3125 -3.2612 -3.2612 -3.2220 -3.2220 -3.0823 -3.0823 -3.0577 -3.0577 -3.0101 -3.0101 -2.9434 -2.9434 -2.9138 -2.9138 -2.8517 -2.8517 1.6758 1.6758 2.0890 2.0890 2.4845 2.4845 2.7940 2.7940 3.0295 3.0295 3.1395 3.1395 3.1821 3.1821 3.2493 3.2493 3.3725 3.3725 3.5092 3.5092 3.6779 3.6779 4.1665 4.1665 4.9175 4.9175 5.1312 5.1312 5.1524 5.1524 5.4682 5.4682 5.5146 5.5146 5.7280 5.7280 5.7629 5.7629 5.9100 5.9100 6.0420 6.0420 6.2761 6.2761 7.5464 7.5464 7.6318 7.6318 8.1637 8.1637 8.3202 8.3202 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 0.9992 0.9992 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3518-0.8740 ( 35238 PWs) bands (ev): -72.7856 -72.7856 -72.7856 -72.7856 -42.5726 -42.5726 -42.5726 -42.5726 -41.3915 -41.3915 -41.3915 -41.3915 -41.3488 -41.3488 -41.3488 -41.3488 -15.6860 -15.6860 -15.6857 -15.6857 -15.6829 -15.6829 -15.6826 -15.6826 -5.4636 -5.4636 -5.4634 -5.4634 -5.2506 -5.2506 -5.2504 -5.2504 -4.3966 -4.3966 -4.3964 -4.3964 -4.3138 -4.3138 -4.3136 -4.3136 -3.0830 -3.0830 -3.0830 -3.0830 -3.0167 -3.0167 -3.0165 -3.0165 -2.9524 -2.9524 -2.9523 -2.9523 -2.9001 -2.9001 -2.9000 -2.9000 1.8227 1.8227 1.8227 1.8227 2.5846 2.5846 2.5846 2.5846 2.9774 2.9774 2.9775 2.9775 3.2095 3.2095 3.2097 3.2097 3.4099 3.4099 3.4101 3.4101 3.6362 3.6362 3.6363 3.6363 5.0450 5.0450 5.0457 5.0457 5.5559 5.5559 5.5560 5.5560 5.5880 5.5880 5.5884 5.5884 5.9091 5.9091 5.9096 5.9096 5.9635 5.9635 5.9641 5.9641 7.8482 7.8482 7.8483 7.8483 8.3678 8.3678 8.3678 8.3679 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 0.9836 0.9836 0.9835 0.9835 0.8501 0.8501 0.8461 0.8461 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3518-0.5244 ( 35239 PWs) bands (ev): -72.7862 -72.7862 -72.7849 -72.7849 -42.5732 -42.5732 -42.5720 -42.5720 -41.3929 -41.3929 -41.3902 -41.3902 -41.3490 -41.3490 -41.3486 -41.3486 -15.6989 -15.6989 -15.6939 -15.6939 -15.6736 -15.6736 -15.6711 -15.6711 -5.5523 -5.5523 -5.2716 -5.2716 -5.2312 -5.2312 -5.1687 -5.1687 -4.4890 -4.4890 -4.4464 -4.4464 -4.3352 -4.3352 -4.2957 -4.2957 -3.1786 -3.1786 -3.1332 -3.1332 -3.0834 -3.0834 -3.0403 -3.0403 -2.9743 -2.9743 -2.9466 -2.9466 -2.9117 -2.9117 -2.8461 -2.8461 1.7968 1.7968 1.9093 1.9093 2.6003 2.6003 2.6823 2.6823 2.9970 2.9970 3.1190 3.1190 3.1633 3.1633 3.2416 3.2416 3.3108 3.3108 3.4783 3.4783 3.6837 3.6837 3.8869 3.8869 4.9633 4.9633 5.1042 5.1042 5.3906 5.3906 5.5294 5.5294 5.5614 5.5614 5.6692 5.6692 5.8666 5.8666 5.9206 5.9206 6.0091 6.0091 6.0596 6.0596 7.6038 7.6038 7.7389 7.7389 8.0452 8.0452 8.0762 8.0762 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 0.9976 0.9976 0.9756 0.9756 0.0142 0.0142 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3518-0.1748 ( 35260 PWs) bands (ev): -72.7870 -72.7870 -72.7846 -72.7846 -42.5735 -42.5735 -42.5716 -42.5716 -41.3937 -41.3937 -41.3893 -41.3893 -41.3491 -41.3491 -41.3485 -41.3485 -15.7110 -15.7110 -15.6968 -15.6968 -15.6663 -15.6663 -15.6641 -15.6641 -5.5538 -5.5538 -5.1302 -5.1302 -5.1012 -5.1012 -5.0783 -5.0783 -4.5705 -4.5705 -4.5524 -4.5524 -4.3870 -4.3870 -4.3154 -4.3154 -3.2754 -3.2754 -3.2316 -3.2316 -3.0981 -3.0981 -3.0684 -3.0684 -3.0208 -3.0208 -2.9822 -2.9822 -2.9232 -2.9232 -2.8603 -2.8603 1.7443 1.7443 2.1265 2.1265 2.5900 2.5900 2.7589 2.7589 3.0673 3.0673 3.1511 3.1511 3.1859 3.1859 3.3008 3.3008 3.4115 3.4115 3.4997 3.4997 3.8152 3.8152 4.2310 4.2310 4.9444 4.9444 5.1204 5.1204 5.1681 5.1681 5.4776 5.4776 5.5060 5.5060 5.6944 5.6944 5.7787 5.7787 5.9503 5.9503 6.0437 6.0437 6.2236 6.2236 7.3831 7.3831 7.4249 7.4249 8.0842 8.0842 8.1141 8.1142 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 0.9999 0.9999 0.9996 0.9996 0.0023 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 the Fermi energy is 5.6116 ev ! total energy = -681.84859308 Ry Harris-Foulkes estimate = -681.84859308 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -487.49551180 Ry hartree contribution = 266.80435302 Ry xc contribution = -136.78857963 Ry ewald contribution = -324.36811520 Ry smearing contrib. (-TS) = -0.00073947 Ry convergence has been achieved in 15 iterations Writing output data file Cs2MnTe2.save init_run : 18.07s CPU 18.34s WALL ( 1 calls) electrons : 933.57s CPU 947.83s WALL ( 1 calls) Called by init_run: wfcinit : 17.11s CPU 17.25s WALL ( 1 calls) potinit : 0.12s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 802.64s CPU 814.99s WALL ( 16 calls) sum_band : 123.34s CPU 124.67s WALL ( 16 calls) v_of_rho : 0.30s CPU 0.31s WALL ( 16 calls) v_h : 0.02s CPU 0.03s WALL ( 16 calls) v_xc : 0.28s CPU 0.29s WALL ( 16 calls) newd : 7.45s CPU 8.02s WALL ( 16 calls) mix_rho : 0.19s CPU 0.19s WALL ( 16 calls) Called by c_bands: init_us_2 : 3.24s CPU 3.44s WALL ( 1386 calls) cegterg : 737.28s CPU 748.75s WALL ( 672 calls) Called by sum_band: sum_band:bec : 3.45s CPU 3.48s WALL ( 672 calls) addusdens : 0.84s CPU 1.34s WALL ( 16 calls) Called by *egterg: h_psi : 593.89s CPU 597.87s WALL ( 3182 calls) s_psi : 26.06s CPU 25.95s WALL ( 3182 calls) g_psi : 0.67s CPU 0.70s WALL ( 2468 calls) cdiaghg : 67.37s CPU 67.66s WALL ( 3098 calls) cegterg:over : 22.82s CPU 22.79s WALL ( 2468 calls) cegterg:upda : 22.47s CPU 22.62s WALL ( 2468 calls) cegterg:last : 7.48s CPU 7.54s WALL ( 672 calls) cdiaghg:chol : 2.99s CPU 3.06s WALL ( 3098 calls) cdiaghg:inve : 2.15s CPU 2.19s WALL ( 3098 calls) cdiaghg:para : 4.40s CPU 4.47s WALL ( 6196 calls) Called by h_psi: h_psi:vloc : 515.34s CPU 519.55s WALL ( 3182 calls) h_psi:vnl : 76.94s CPU 76.86s WALL ( 3182 calls) add_vuspsi : 42.26s CPU 42.24s WALL ( 3182 calls) General routines calbec : 47.40s CPU 47.34s WALL ( 3854 calls) fft : 0.51s CPU 0.54s WALL ( 306 calls) fftw : 589.57s CPU 594.78s WALL ( 891652 calls) Parallel routines fft_scatter : 256.07s CPU 259.04s WALL ( 891958 calls) PWSCF : 16m16.15s CPU 16m35.85s WALL This run was terminated on: 12:59:17 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=