Program PWSCF v.5.4.0 starts on 22Mar2017 at 3:19: 7 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 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 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 56 56 15 2477 2423 347 Max 57 57 16 2482 2445 351 Sum 4101 4049 1105 178537 175355 25075 bravais-lattice index = 14 lattice parameter (alat) = 13.2819 a.u. unit-cell volume = 1812.8754 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 5 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 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)= 13.281906 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.433847 celldm(5)= 0.433847 celldm(6)= 0.433847 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.433847 0.900987 0.000000 ) a(3) = ( 0.433847 0.272616 0.858753 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.481524 -0.352343 ) b(2) = ( 0.000000 1.109894 -0.352343 ) b(3) = ( 0.000000 0.000000 1.164479 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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. # 4 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. # 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 S 6.00 32.06500 S( 1.00) H 1.00 1.00790 H( 1.00) Te 6.00 127.60000 Te( 1.00) O 6.00 15.99940 O( 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 0.2911197), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5822394), wk = 0.0156250 k( 4) = ( 0.0000000 0.2774736 -0.0880857), wk = 0.0312500 k( 5) = ( 0.0000000 0.2774736 0.2030340), wk = 0.0312500 k( 6) = ( 0.0000000 0.2774736 -0.6703251), wk = 0.0312500 k( 7) = ( 0.0000000 0.2774736 -0.3792054), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5549472 0.1761713), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5549472 0.4672910), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5549472 -0.4060681), wk = 0.0156250 k( 11) = ( 0.2500000 -0.1203810 -0.0880857), wk = 0.0312500 k( 12) = ( 0.2500000 -0.1203810 0.2030340), wk = 0.0312500 k( 13) = ( 0.2500000 -0.1203810 -0.6703251), wk = 0.0312500 k( 14) = ( 0.2500000 -0.1203810 -0.3792054), wk = 0.0312500 k( 15) = ( 0.2500000 0.1570926 -0.1761713), wk = 0.0312500 k( 16) = ( 0.2500000 0.1570926 0.1149484), wk = 0.0312500 k( 17) = ( 0.2500000 0.1570926 -0.7584107), wk = 0.0312500 k( 18) = ( 0.2500000 0.1570926 -0.4672910), wk = 0.0312500 k( 19) = ( 0.2500000 -0.6753282 0.0880857), wk = 0.0312500 k( 20) = ( 0.2500000 -0.6753282 0.3792054), wk = 0.0312500 k( 21) = ( 0.2500000 -0.6753282 -0.4941537), wk = 0.0312500 k( 22) = ( 0.2500000 -0.6753282 -0.2030340), wk = 0.0312500 k( 23) = ( 0.2500000 -0.3978546 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.3978546 0.2911197), wk = 0.0312500 k( 25) = ( 0.2500000 -0.3978546 -0.5822394), wk = 0.0312500 k( 26) = ( 0.2500000 -0.3978546 -0.2911197), wk = 0.0312500 k( 27) = ( -0.5000000 0.2407621 0.1761713), wk = 0.0156250 k( 28) = ( -0.5000000 0.2407621 0.4672910), wk = 0.0312500 k( 29) = ( -0.5000000 0.2407621 -0.4060681), wk = 0.0156250 k( 30) = ( -0.5000000 0.5182357 0.0880857), wk = 0.0312500 k( 31) = ( -0.5000000 0.5182357 0.3792054), wk = 0.0312500 k( 32) = ( -0.5000000 0.5182357 -0.4941537), wk = 0.0312500 k( 33) = ( -0.5000000 0.5182357 -0.2030340), wk = 0.0312500 k( 34) = ( -0.5000000 -0.3141851 0.3523427), wk = 0.0156250 k( 35) = ( -0.5000000 -0.3141851 0.6434624), wk = 0.0312500 k( 36) = ( -0.5000000 -0.3141851 -0.2298967), 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: 178537 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 175355 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.10 Mb ( 622, 116) NL pseudopotentials 1.63 Mb ( 311, 344) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2478) G-vector shells 0.02 Mb ( 2124) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.40 Mb ( 622, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.22 Mb ( 344, 2, 116) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 95.92330, renormalised to 96.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 16.6 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 69.4 secs total energy = -456.78327779 Ry Harris-Foulkes estimate = -460.37908264 Ry estimated scf accuracy < 4.78459673 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-03, avg # of iterations = 3.0 total cpu time spent up to now is 112.7 secs total energy = -456.02154140 Ry Harris-Foulkes estimate = -460.92804712 Ry estimated scf accuracy < 11.84303825 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-03, avg # of iterations = 3.4 total cpu time spent up to now is 150.9 secs total energy = -458.75505399 Ry Harris-Foulkes estimate = -459.50464725 Ry estimated scf accuracy < 2.00356706 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-03, avg # of iterations = 3.1 total cpu time spent up to now is 183.8 secs total energy = -458.86916835 Ry Harris-Foulkes estimate = -459.02207538 Ry estimated scf accuracy < 0.43841524 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-04, avg # of iterations = 4.1 total cpu time spent up to now is 223.1 secs total energy = -458.96810845 Ry Harris-Foulkes estimate = -458.98906519 Ry estimated scf accuracy < 0.07519231 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-05, avg # of iterations = 3.2 total cpu time spent up to now is 256.8 secs total energy = -458.96757970 Ry Harris-Foulkes estimate = -458.97464844 Ry estimated scf accuracy < 0.02594454 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-05, avg # of iterations = 4.3 total cpu time spent up to now is 296.3 secs total energy = -458.97092505 Ry Harris-Foulkes estimate = -458.97392445 Ry estimated scf accuracy < 0.01032985 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 4.2 total cpu time spent up to now is 331.1 secs total energy = -458.97149802 Ry Harris-Foulkes estimate = -458.97215502 Ry estimated scf accuracy < 0.00174179 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 6.5 total cpu time spent up to now is 389.0 secs total energy = -458.97194544 Ry Harris-Foulkes estimate = -458.97233489 Ry estimated scf accuracy < 0.00189072 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 1.0 total cpu time spent up to now is 416.3 secs total energy = -458.97196927 Ry Harris-Foulkes estimate = -458.97203684 Ry estimated scf accuracy < 0.00033725 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-07, avg # of iterations = 3.9 total cpu time spent up to now is 456.2 secs total energy = -458.97200314 Ry Harris-Foulkes estimate = -458.97203686 Ry estimated scf accuracy < 0.00009146 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-08, avg # of iterations = 2.5 total cpu time spent up to now is 486.4 secs total energy = -458.97201961 Ry Harris-Foulkes estimate = -458.97202836 Ry estimated scf accuracy < 0.00003509 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-08, avg # of iterations = 3.0 total cpu time spent up to now is 518.8 secs total energy = -458.97202119 Ry Harris-Foulkes estimate = -458.97202394 Ry estimated scf accuracy < 0.00001061 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 3.7 total cpu time spent up to now is 558.8 secs total energy = -458.97202320 Ry Harris-Foulkes estimate = -458.97202386 Ry estimated scf accuracy < 0.00000337 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-09, avg # of iterations = 2.1 total cpu time spent up to now is 587.3 secs total energy = -458.97202312 Ry Harris-Foulkes estimate = -458.97202341 Ry estimated scf accuracy < 0.00000145 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-09, avg # of iterations = 3.0 total cpu time spent up to now is 620.5 secs total energy = -458.97202315 Ry Harris-Foulkes estimate = -458.97202332 Ry estimated scf accuracy < 0.00000038 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-10, avg # of iterations = 4.0 total cpu time spent up to now is 670.8 secs total energy = -458.97202334 Ry Harris-Foulkes estimate = -458.97202339 Ry estimated scf accuracy < 0.00000022 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-10, avg # of iterations = 1.0 total cpu time spent up to now is 698.8 secs total energy = -458.97202331 Ry Harris-Foulkes estimate = -458.97202335 Ry estimated scf accuracy < 0.00000010 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 3.0 total cpu time spent up to now is 741.5 secs total energy = -458.97202333 Ry Harris-Foulkes estimate = -458.97202334 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-11, avg # of iterations = 1.0 total cpu time spent up to now is 769.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21893 PWs) bands (ev): -20.4584 -20.4584 -17.7236 -17.7236 -16.5199 -16.5199 -16.4950 -16.4950 -15.9894 -15.9894 -15.9698 -15.9698 -15.3316 -15.3316 -14.8019 -14.8019 -14.5615 -14.5615 -14.5552 -14.5552 -14.4807 -14.4807 -13.7633 -13.7633 -8.0515 -8.0515 -4.5709 -4.5709 -4.3871 -4.3871 -4.3459 -4.3459 -3.9106 -3.9106 -3.6521 -3.6521 -3.2133 -3.2133 -3.0778 -3.0778 -3.0323 -3.0323 -2.7726 -2.7726 -2.7708 -2.7708 -2.2074 -2.2074 -2.1641 -2.1641 -1.8180 -1.8180 -1.5793 -1.5793 -1.4678 -1.4678 -0.9686 -0.9686 -0.4850 -0.4850 -0.1840 -0.1840 0.0083 0.0083 0.3210 0.3210 0.3929 0.3929 0.4712 0.4712 0.5128 0.5128 0.8344 0.8344 0.8874 0.8874 0.9337 0.9337 1.6614 1.6614 1.7024 1.7024 2.2919 2.2919 2.5520 2.5520 2.8933 2.8933 2.9124 2.9124 2.9903 2.9903 4.7620 4.7620 4.7809 4.7809 5.1069 5.1069 7.6839 7.6839 8.6281 8.6281 8.8661 8.8661 9.0607 9.0607 9.4916 9.4916 9.5491 9.5491 9.6425 9.6425 10.0978 10.0978 10.2866 10.2866 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 0.0001 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 0.2911 ( 21861 PWs) bands (ev): -20.4575 -20.4574 -17.7297 -17.7297 -16.5216 -16.5076 -16.4709 -16.4567 -16.0322 -16.0181 -15.9815 -15.9670 -15.2994 -15.2987 -14.8137 -14.8134 -14.7370 -14.7347 -14.5603 -14.5596 -14.3194 -14.3170 -13.7525 -13.7520 -8.0412 -8.0408 -4.7334 -4.7085 -4.4712 -4.4443 -4.1864 -4.1528 -3.9632 -3.9227 -3.7254 -3.6288 -3.3367 -3.2566 -3.1427 -3.0837 -3.0295 -2.8727 -2.7338 -2.6455 -2.5738 -2.5146 -2.3296 -2.1799 -2.1158 -2.0192 -1.9349 -1.8696 -1.6852 -1.5982 -1.4976 -1.4516 -0.9697 -0.8904 -0.4689 -0.4139 -0.3237 -0.3004 -0.1322 -0.1146 0.2594 0.2696 0.3594 0.3744 0.4785 0.4852 0.5547 0.5717 0.8303 0.8517 0.8884 0.9111 1.0115 1.0246 1.5175 1.5299 1.6794 1.6886 2.3800 2.3849 2.5513 2.5724 2.7895 2.7940 2.9193 2.9241 3.0715 3.0733 4.7137 4.7192 4.7731 4.7793 5.2754 5.2818 7.8743 7.9082 8.6150 8.6490 8.8297 8.8400 9.0384 9.1217 9.3568 9.4838 9.6174 9.6394 9.6863 9.7042 10.0348 10.0913 10.2715 10.3322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5822 ( 21934 PWs) bands (ev): -20.4565 -20.4565 -17.7355 -17.7355 -16.5112 -16.5112 -16.4289 -16.4289 -16.0553 -16.0553 -15.9855 -15.9855 -15.2569 -15.2569 -14.8736 -14.8736 -14.7925 -14.7925 -14.5604 -14.5604 -14.2397 -14.2397 -13.7414 -13.7414 -8.0290 -8.0290 -4.8619 -4.8619 -4.4514 -4.4514 -4.1330 -4.1330 -3.8984 -3.8984 -3.7006 -3.7006 -3.3610 -3.3610 -3.1042 -3.1042 -2.9255 -2.9255 -2.5373 -2.5373 -2.4447 -2.4447 -2.2697 -2.2697 -2.0614 -2.0614 -1.8961 -1.8961 -1.7375 -1.7375 -1.3456 -1.3456 -0.9639 -0.9639 -0.5469 -0.5469 -0.3489 -0.3489 -0.2267 -0.2267 0.2527 0.2527 0.3248 0.3248 0.4421 0.4421 0.5965 0.5965 0.8417 0.8417 0.8837 0.8837 1.1639 1.1639 1.4061 1.4061 1.6899 1.6899 2.4672 2.4672 2.5927 2.5927 2.6748 2.6748 2.9362 2.9362 3.1204 3.1204 4.6814 4.6814 4.7778 4.7778 5.4096 5.4096 8.1852 8.1852 8.6409 8.6409 8.7710 8.7710 9.0946 9.0946 9.3352 9.3352 9.7191 9.7191 9.7788 9.7788 10.0761 10.0761 10.2771 10.2771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2775-0.0881 ( 21861 PWs) bands (ev): -20.4575 -20.4574 -17.7297 -17.7297 -16.5216 -16.5076 -16.4709 -16.4566 -16.0322 -16.0181 -15.9815 -15.9670 -15.2994 -15.2987 -14.8137 -14.8134 -14.7370 -14.7347 -14.5603 -14.5596 -14.3194 -14.3170 -13.7525 -13.7520 -8.0412 -8.0408 -4.7334 -4.7085 -4.4712 -4.4443 -4.1864 -4.1528 -3.9632 -3.9227 -3.7254 -3.6288 -3.3367 -3.2566 -3.1427 -3.0837 -3.0295 -2.8727 -2.7338 -2.6455 -2.5738 -2.5146 -2.3296 -2.1799 -2.1158 -2.0192 -1.9349 -1.8696 -1.6852 -1.5982 -1.4976 -1.4516 -0.9697 -0.8904 -0.4689 -0.4139 -0.3237 -0.3004 -0.1322 -0.1146 0.2594 0.2696 0.3594 0.3743 0.4785 0.4852 0.5547 0.5717 0.8303 0.8517 0.8884 0.9111 1.0115 1.0246 1.5175 1.5299 1.6794 1.6886 2.3800 2.3849 2.5513 2.5724 2.7895 2.7940 2.9192 2.9241 3.0715 3.0733 4.7137 4.7192 4.7731 4.7793 5.2754 5.2818 7.8743 7.9082 8.6150 8.6490 8.8297 8.8400 9.0384 9.1217 9.3568 9.4839 9.6174 9.6394 9.6863 9.7042 10.0348 10.0913 10.2715 10.3322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2775 0.2030 ( 21912 PWs) bands (ev): -20.4572 -20.4572 -17.7242 -17.7242 -16.5426 -16.5311 -16.4698 -16.4580 -16.0477 -16.0364 -15.9447 -15.9328 -15.3067 -15.3058 -14.8226 -14.8222 -14.7212 -14.7189 -14.5673 -14.5668 -14.3183 -14.3160 -13.7463 -13.7459 -8.0374 -8.0370 -4.7862 -4.7025 -4.5202 -4.4202 -4.1943 -4.1586 -3.9274 -3.8846 -3.7095 -3.6366 -3.3189 -3.2236 -3.1764 -3.1016 -3.0356 -2.8962 -2.8020 -2.6494 -2.4827 -2.4447 -2.3081 -2.1556 -2.0910 -2.0240 -1.9130 -1.8606 -1.7199 -1.6845 -1.5241 -1.4021 -0.9740 -0.9398 -0.4904 -0.4245 -0.3500 -0.3225 -0.1133 -0.0716 0.2654 0.2822 0.3200 0.3288 0.4453 0.4555 0.5469 0.5624 0.8074 0.8182 0.9079 0.9169 1.0666 1.0952 1.5610 1.5721 1.6589 1.6695 2.4050 2.4163 2.5070 2.5172 2.8180 2.8281 2.9200 2.9223 3.0420 3.0446 4.7073 4.7161 4.7727 4.7841 5.2960 5.3018 7.9728 8.0065 8.6237 8.6865 8.8040 8.9366 9.0337 9.0759 9.3332 9.3971 9.5365 9.5763 9.6773 9.6909 9.9853 10.1103 10.3462 10.4405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2775-0.6703 ( 21909 PWs) bands (ev): -20.4563 -20.4563 -17.7271 -17.7268 -16.5416 -16.5227 -16.4607 -16.4358 -16.0597 -16.0549 -15.9562 -15.9530 -15.2539 -15.2526 -14.8833 -14.8817 -14.7795 -14.7778 -14.5699 -14.5669 -14.2416 -14.2382 -13.7370 -13.7368 -8.0326 -8.0305 -4.8788 -4.8450 -4.4764 -4.4629 -4.1399 -4.0809 -3.9650 -3.8133 -3.7174 -3.6444 -3.3858 -3.2991 -3.2056 -3.0830 -2.9893 -2.7907 -2.7066 -2.5015 -2.4123 -2.3884 -2.2679 -2.1775 -2.1022 -2.0106 -1.9229 -1.8973 -1.7985 -1.7501 -1.4644 -1.3085 -0.9396 -0.8835 -0.5969 -0.5630 -0.3572 -0.3311 -0.2557 -0.2143 0.2432 0.2577 0.2876 0.2934 0.3669 0.3803 0.5900 0.6034 0.7735 0.7924 0.8897 0.8983 1.2614 1.2900 1.5165 1.5304 1.6041 1.6283 2.4078 2.4153 2.5917 2.5930 2.7266 2.7457 2.9472 2.9582 3.0832 3.0846 4.6691 4.6779 4.7690 4.7733 5.4159 5.4282 8.2154 8.2764 8.6890 8.7214 8.7807 8.8626 9.0499 9.1380 9.2595 9.3371 9.6297 9.6450 9.6951 9.7243 10.0186 10.0895 10.3145 10.3744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2775-0.3792 ( 21926 PWs) bands (ev): -20.4566 -20.4566 -17.7326 -17.7324 -16.5310 -16.5148 -16.4409 -16.4176 -16.0649 -16.0515 -15.9819 -15.9753 -15.2461 -15.2456 -14.8773 -14.8761 -14.7868 -14.7852 -14.5692 -14.5661 -14.2417 -14.2385 -13.7432 -13.7427 -8.0368 -8.0348 -4.8405 -4.8140 -4.4835 -4.4227 -4.1613 -4.0951 -3.9959 -3.8486 -3.7404 -3.6409 -3.4069 -3.3052 -3.1694 -3.0654 -3.0199 -2.7683 -2.6489 -2.5352 -2.4696 -2.3746 -2.3315 -2.2215 -2.0572 -1.9915 -1.9460 -1.8714 -1.7561 -1.6874 -1.5178 -1.4244 -0.8834 -0.8195 -0.5529 -0.5206 -0.3797 -0.3461 -0.2500 -0.1953 0.2115 0.2146 0.3193 0.3313 0.4073 0.4218 0.5830 0.5925 0.7560 0.7706 0.9271 0.9369 1.2018 1.2242 1.4839 1.4974 1.6335 1.6577 2.3922 2.3956 2.6001 2.6167 2.7295 2.7459 2.9401 2.9507 3.1062 3.1073 4.6744 4.6883 4.7616 4.7730 5.3956 5.4090 8.0976 8.1366 8.6521 8.6972 8.7608 8.8487 9.0810 9.1885 9.2433 9.3553 9.6749 9.6774 9.7292 9.7703 10.0384 10.0976 10.3207 10.3820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5549 0.1762 ( 21934 PWs) bands (ev): -20.4565 -20.4565 -17.7355 -17.7355 -16.5112 -16.5112 -16.4289 -16.4289 -16.0553 -16.0553 -15.9855 -15.9855 -15.2569 -15.2569 -14.8736 -14.8736 -14.7925 -14.7925 -14.5604 -14.5604 -14.2397 -14.2397 -13.7414 -13.7414 -8.0290 -8.0290 -4.8619 -4.8619 -4.4514 -4.4514 -4.1330 -4.1330 -3.8984 -3.8984 -3.7006 -3.7006 -3.3610 -3.3610 -3.1042 -3.1042 -2.9255 -2.9255 -2.5373 -2.5373 -2.4447 -2.4447 -2.2697 -2.2697 -2.0614 -2.0614 -1.8961 -1.8961 -1.7375 -1.7375 -1.3456 -1.3456 -0.9639 -0.9639 -0.5469 -0.5469 -0.3489 -0.3489 -0.2267 -0.2267 0.2527 0.2527 0.3248 0.3248 0.4421 0.4421 0.5965 0.5965 0.8417 0.8417 0.8837 0.8837 1.1639 1.1639 1.4061 1.4061 1.6899 1.6899 2.4672 2.4672 2.5927 2.5927 2.6748 2.6748 2.9362 2.9362 3.1204 3.1204 4.6814 4.6814 4.7778 4.7778 5.4096 5.4096 8.1852 8.1852 8.6409 8.6409 8.7711 8.7711 9.0946 9.0946 9.3352 9.3352 9.7191 9.7191 9.7788 9.7788 10.0761 10.0761 10.2771 10.2771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5549 0.4673 ( 21909 PWs) bands (ev): -20.4563 -20.4563 -17.7271 -17.7269 -16.5407 -16.5274 -16.4553 -16.4360 -16.0663 -16.0527 -15.9571 -15.9494 -15.2538 -15.2528 -14.8823 -14.8810 -14.7793 -14.7780 -14.5714 -14.5679 -14.2412 -14.2377 -13.7371 -13.7368 -8.0323 -8.0304 -4.8874 -4.8276 -4.5231 -4.4080 -4.1851 -4.0862 -3.9562 -3.8135 -3.7419 -3.6061 -3.4230 -3.2835 -3.1335 -3.0557 -3.0225 -2.7895 -2.6391 -2.5646 -2.4242 -2.3723 -2.3011 -2.1311 -2.1101 -2.0523 -2.0010 -1.8986 -1.7630 -1.7344 -1.4681 -1.3122 -0.9350 -0.9073 -0.5185 -0.5041 -0.3847 -0.3273 -0.3163 -0.2092 0.2116 0.2290 0.2755 0.2835 0.4144 0.4360 0.5936 0.5974 0.7296 0.7427 0.9189 0.9300 1.2993 1.3265 1.4298 1.4502 1.6621 1.6798 2.4039 2.4176 2.5835 2.5913 2.7264 2.7421 2.9457 2.9507 3.0880 3.0915 4.6666 4.6816 4.7685 4.7830 5.4068 5.4193 8.2840 8.2988 8.6518 8.7188 8.7638 8.7942 9.0420 9.0577 9.2688 9.3258 9.6316 9.6775 9.7357 9.7693 9.9813 10.0217 10.4253 10.4936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5549-0.4061 ( 21922 PWs) bands (ev): -20.4561 -20.4561 -17.7183 -17.7183 -16.5522 -16.5522 -16.4663 -16.4663 -16.0602 -16.0602 -15.9252 -15.9252 -15.2456 -15.2456 -14.9063 -14.9063 -14.7542 -14.7542 -14.5749 -14.5749 -14.2413 -14.2413 -13.7326 -13.7326 -8.0343 -8.0343 -4.8648 -4.8648 -4.5020 -4.5020 -4.0695 -4.0695 -3.8737 -3.8737 -3.6856 -3.6856 -3.3226 -3.3226 -3.1368 -3.1368 -2.8926 -2.8926 -2.6325 -2.6325 -2.3761 -2.3761 -2.2240 -2.2240 -2.0410 -2.0410 -1.9309 -1.9309 -1.8420 -1.8420 -1.3682 -1.3682 -0.8443 -0.8443 -0.6720 -0.6720 -0.3330 -0.3330 -0.1959 -0.1959 0.2151 0.2151 0.2252 0.2252 0.4404 0.4404 0.6087 0.6087 0.7646 0.7646 0.8705 0.8705 1.2837 1.2837 1.5435 1.5435 1.6447 1.6447 2.3806 2.3806 2.5659 2.5659 2.8094 2.8094 2.9581 2.9581 3.0447 3.0447 4.6644 4.6644 4.7752 4.7752 5.4328 5.4328 8.4103 8.4103 8.6456 8.6456 8.8801 8.8801 9.0787 9.0787 9.2197 9.2197 9.5986 9.5986 9.6687 9.6687 9.9925 9.9925 10.3308 10.3308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1204-0.0881 ( 21861 PWs) bands (ev): -20.4575 -20.4574 -17.7297 -17.7297 -16.5216 -16.5076 -16.4709 -16.4567 -16.0322 -16.0181 -15.9815 -15.9670 -15.2994 -15.2987 -14.8137 -14.8134 -14.7370 -14.7347 -14.5603 -14.5596 -14.3194 -14.3170 -13.7525 -13.7520 -8.0412 -8.0408 -4.7334 -4.7085 -4.4712 -4.4443 -4.1864 -4.1528 -3.9632 -3.9227 -3.7254 -3.6288 -3.3367 -3.2566 -3.1427 -3.0837 -3.0295 -2.8727 -2.7338 -2.6455 -2.5738 -2.5146 -2.3296 -2.1799 -2.1158 -2.0192 -1.9349 -1.8696 -1.6852 -1.5982 -1.4976 -1.4516 -0.9697 -0.8904 -0.4689 -0.4139 -0.3237 -0.3004 -0.1322 -0.1146 0.2594 0.2696 0.3594 0.3743 0.4785 0.4852 0.5547 0.5717 0.8303 0.8517 0.8884 0.9111 1.0115 1.0246 1.5175 1.5300 1.6794 1.6886 2.3800 2.3849 2.5513 2.5724 2.7895 2.7940 2.9192 2.9241 3.0715 3.0733 4.7137 4.7192 4.7731 4.7793 5.2754 5.2818 7.8743 7.9082 8.6150 8.6490 8.8297 8.8400 9.0384 9.1217 9.3568 9.4839 9.6174 9.6394 9.6863 9.7042 10.0348 10.0913 10.2715 10.3322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1204 0.2030 ( 21912 PWs) bands (ev): -20.4572 -20.4572 -17.7242 -17.7242 -16.5426 -16.5311 -16.4698 -16.4580 -16.0477 -16.0364 -15.9447 -15.9328 -15.3067 -15.3058 -14.8226 -14.8222 -14.7212 -14.7189 -14.5673 -14.5669 -14.3183 -14.3160 -13.7463 -13.7459 -8.0374 -8.0370 -4.7862 -4.7025 -4.5202 -4.4202 -4.1943 -4.1586 -3.9274 -3.8846 -3.7095 -3.6366 -3.3189 -3.2236 -3.1764 -3.1015 -3.0356 -2.8962 -2.8020 -2.6494 -2.4827 -2.4447 -2.3081 -2.1556 -2.0910 -2.0239 -1.9130 -1.8606 -1.7199 -1.6845 -1.5241 -1.4021 -0.9740 -0.9398 -0.4904 -0.4245 -0.3500 -0.3225 -0.1133 -0.0716 0.2654 0.2822 0.3200 0.3289 0.4453 0.4555 0.5469 0.5624 0.8074 0.8182 0.9079 0.9169 1.0666 1.0952 1.5610 1.5721 1.6589 1.6695 2.4050 2.4163 2.5070 2.5172 2.8180 2.8281 2.9200 2.9223 3.0420 3.0447 4.7073 4.7161 4.7727 4.7841 5.2960 5.3018 7.9728 8.0065 8.6236 8.6865 8.8040 8.9366 9.0337 9.0759 9.3332 9.3971 9.5365 9.5764 9.6773 9.6909 9.9853 10.1103 10.3462 10.4405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1204-0.6703 ( 21909 PWs) bands (ev): -20.4563 -20.4563 -17.7271 -17.7269 -16.5407 -16.5274 -16.4553 -16.4360 -16.0663 -16.0527 -15.9571 -15.9494 -15.2538 -15.2528 -14.8823 -14.8810 -14.7793 -14.7780 -14.5714 -14.5679 -14.2412 -14.2377 -13.7371 -13.7368 -8.0323 -8.0304 -4.8874 -4.8276 -4.5232 -4.4080 -4.1851 -4.0861 -3.9562 -3.8135 -3.7419 -3.6061 -3.4230 -3.2835 -3.1335 -3.0557 -3.0225 -2.7895 -2.6390 -2.5646 -2.4242 -2.3723 -2.3011 -2.1311 -2.1101 -2.0523 -2.0010 -1.8986 -1.7630 -1.7344 -1.4681 -1.3122 -0.9350 -0.9073 -0.5185 -0.5041 -0.3847 -0.3273 -0.3163 -0.2092 0.2116 0.2290 0.2755 0.2835 0.4144 0.4360 0.5936 0.5974 0.7296 0.7427 0.9189 0.9300 1.2993 1.3265 1.4298 1.4502 1.6621 1.6798 2.4039 2.4176 2.5835 2.5913 2.7264 2.7421 2.9457 2.9507 3.0880 3.0915 4.6666 4.6816 4.7685 4.7830 5.4068 5.4193 8.2840 8.2988 8.6518 8.7188 8.7638 8.7942 9.0420 9.0577 9.2688 9.3258 9.6316 9.6775 9.7357 9.7693 9.9813 10.0218 10.4253 10.4936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1204-0.3792 ( 21926 PWs) bands (ev): -20.4566 -20.4566 -17.7326 -17.7324 -16.5310 -16.5148 -16.4409 -16.4176 -16.0649 -16.0516 -15.9818 -15.9753 -15.2461 -15.2456 -14.8773 -14.8761 -14.7868 -14.7852 -14.5692 -14.5661 -14.2417 -14.2385 -13.7432 -13.7427 -8.0368 -8.0348 -4.8405 -4.8140 -4.4835 -4.4227 -4.1613 -4.0951 -3.9959 -3.8486 -3.7404 -3.6409 -3.4069 -3.3052 -3.1694 -3.0654 -3.0199 -2.7683 -2.6489 -2.5352 -2.4696 -2.3746 -2.3315 -2.2215 -2.0572 -1.9915 -1.9460 -1.8714 -1.7561 -1.6874 -1.5178 -1.4244 -0.8834 -0.8194 -0.5529 -0.5206 -0.3797 -0.3461 -0.2500 -0.1953 0.2115 0.2146 0.3193 0.3313 0.4073 0.4218 0.5830 0.5925 0.7560 0.7706 0.9271 0.9369 1.2018 1.2242 1.4839 1.4974 1.6335 1.6577 2.3922 2.3956 2.6001 2.6167 2.7295 2.7459 2.9401 2.9507 3.1062 3.1073 4.6744 4.6883 4.7617 4.7730 5.3956 5.4090 8.0976 8.1366 8.6521 8.6972 8.7608 8.8487 9.0810 9.1885 9.2433 9.3553 9.6749 9.6774 9.7292 9.7703 10.0384 10.0976 10.3207 10.3820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1571-0.1762 ( 21912 PWs) bands (ev): -20.4572 -20.4572 -17.7242 -17.7242 -16.5426 -16.5311 -16.4698 -16.4580 -16.0477 -16.0363 -15.9447 -15.9328 -15.3067 -15.3058 -14.8226 -14.8222 -14.7212 -14.7189 -14.5673 -14.5668 -14.3183 -14.3160 -13.7463 -13.7459 -8.0374 -8.0370 -4.7862 -4.7025 -4.5202 -4.4201 -4.1943 -4.1586 -3.9274 -3.8846 -3.7095 -3.6366 -3.3189 -3.2236 -3.1764 -3.1015 -3.0356 -2.8962 -2.8020 -2.6494 -2.4827 -2.4447 -2.3081 -2.1556 -2.0910 -2.0240 -1.9130 -1.8606 -1.7199 -1.6845 -1.5241 -1.4021 -0.9740 -0.9398 -0.4904 -0.4245 -0.3500 -0.3225 -0.1133 -0.0716 0.2654 0.2822 0.3200 0.3289 0.4453 0.4555 0.5469 0.5624 0.8074 0.8182 0.9079 0.9169 1.0666 1.0952 1.5610 1.5721 1.6589 1.6695 2.4050 2.4163 2.5070 2.5172 2.8180 2.8280 2.9200 2.9223 3.0420 3.0446 4.7073 4.7161 4.7727 4.7841 5.2960 5.3018 7.9728 8.0065 8.6237 8.6865 8.8040 8.9366 9.0337 9.0759 9.3332 9.3971 9.5365 9.5763 9.6773 9.6909 9.9853 10.1103 10.3462 10.4405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1571 0.1149 ( 21849 PWs) bands (ev): -20.4573 -20.4573 -17.7160 -17.7160 -16.5704 -16.5458 -16.4992 -16.4740 -16.0197 -16.0005 -15.9170 -15.8970 -15.3842 -15.3842 -14.7992 -14.7992 -14.5792 -14.5732 -14.5521 -14.5457 -14.4573 -14.4573 -13.7448 -13.7448 -8.0188 -8.0188 -4.6434 -4.5885 -4.5133 -4.4922 -4.4462 -4.3930 -3.9038 -3.8334 -3.6414 -3.6190 -3.2280 -3.2012 -3.1673 -3.1627 -2.9702 -2.8626 -2.6608 -2.6515 -2.6256 -2.5329 -2.2403 -2.2360 -2.0840 -1.9992 -1.9914 -1.8508 -1.6959 -1.5754 -1.5713 -1.4909 -0.9714 -0.9681 -0.5545 -0.5440 -0.2271 -0.2154 -0.0362 -0.0180 0.2505 0.2838 0.3077 0.3281 0.4564 0.4998 0.5799 0.6226 0.7987 0.8691 0.9114 0.9170 0.9813 1.0328 1.6157 1.6638 1.6774 1.7132 2.2412 2.2442 2.5406 2.5463 2.8869 2.9061 2.9274 2.9284 2.9539 2.9622 4.7427 4.7609 4.7952 4.8159 5.1852 5.1852 7.9944 7.9959 8.5642 8.6879 8.7827 8.9557 8.9902 8.9996 9.3910 9.4594 9.5282 9.6039 9.6160 9.6229 10.0922 10.2658 10.2925 10.4179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1571-0.7584 ( 21888 PWs) bands (ev): -20.4565 -20.4565 -17.7191 -17.7189 -16.5473 -16.5311 -16.4984 -16.4820 -16.0162 -16.0008 -15.9455 -15.9292 -15.3457 -15.3446 -14.8036 -14.8033 -14.7338 -14.7297 -14.5623 -14.5615 -14.3105 -14.3073 -13.7376 -13.7375 -8.0127 -8.0123 -4.8618 -4.7823 -4.5392 -4.4503 -4.2613 -4.2268 -3.9308 -3.8172 -3.6963 -3.5860 -3.3053 -3.2623 -3.1593 -3.0686 -2.9774 -2.8033 -2.7166 -2.5257 -2.4700 -2.3743 -2.2975 -2.1502 -2.0896 -2.0553 -1.9931 -1.9517 -1.7345 -1.6320 -1.5496 -1.5056 -0.9459 -0.9251 -0.4831 -0.4619 -0.3384 -0.3170 -0.1788 -0.1704 0.2323 0.2429 0.3007 0.3133 0.4777 0.4880 0.5858 0.6036 0.8042 0.8389 0.9018 0.9383 1.1117 1.1285 1.5072 1.5234 1.6775 1.6875 2.2501 2.2516 2.6168 2.6253 2.7950 2.8048 2.9347 2.9445 3.0473 3.0526 4.7068 4.7175 4.7839 4.7977 5.3271 5.3300 8.2457 8.2735 8.6510 8.6876 8.8369 8.8859 8.9765 9.0244 9.3213 9.3549 9.5268 9.5836 9.6704 9.7332 10.0691 10.1984 10.3278 10.4445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1571-0.4673 ( 21929 PWs) bands (ev): -20.4563 -20.4563 -17.7271 -17.7268 -16.5342 -16.5304 -16.4497 -16.4470 -16.0532 -16.0513 -15.9626 -15.9587 -15.2535 -15.2527 -14.8834 -14.8827 -14.7777 -14.7757 -14.5682 -14.5676 -14.2396 -14.2389 -13.7390 -13.7386 -8.0312 -8.0307 -4.8893 -4.8200 -4.5159 -4.4329 -4.1468 -4.0718 -3.9649 -3.8684 -3.7031 -3.6560 -3.3674 -3.2903 -3.1701 -3.0922 -2.9287 -2.8534 -2.6069 -2.5089 -2.4384 -2.4328 -2.2896 -2.2308 -2.1164 -2.0030 -1.9566 -1.8348 -1.7507 -1.7196 -1.4897 -1.4376 -0.8987 -0.8417 -0.6021 -0.5714 -0.3860 -0.3020 -0.2544 -0.1535 0.2186 0.2365 0.2595 0.2628 0.4735 0.4757 0.5598 0.5759 0.8088 0.8213 0.8793 0.8929 1.2065 1.2143 1.4760 1.4895 1.6587 1.6679 2.3557 2.3699 2.6031 2.6150 2.7574 2.7704 2.9460 2.9506 3.0879 3.0911 4.6738 4.6777 4.7703 4.7776 5.4165 5.4199 8.2158 8.2722 8.6514 8.7451 8.8173 8.8960 9.0244 9.1280 9.2318 9.2899 9.6148 9.6505 9.7197 9.7411 10.0124 10.0688 10.3645 10.4228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6753 0.0881 ( 21909 PWs) bands (ev): -20.4563 -20.4563 -17.7271 -17.7268 -16.5416 -16.5227 -16.4607 -16.4358 -16.0597 -16.0549 -15.9562 -15.9530 -15.2539 -15.2526 -14.8833 -14.8817 -14.7795 -14.7778 -14.5699 -14.5669 -14.2416 -14.2382 -13.7370 -13.7368 -8.0326 -8.0305 -4.8788 -4.8450 -4.4764 -4.4629 -4.1399 -4.0809 -3.9650 -3.8133 -3.7174 -3.6444 -3.3858 -3.2991 -3.2056 -3.0830 -2.9893 -2.7907 -2.7066 -2.5015 -2.4123 -2.3884 -2.2679 -2.1775 -2.1022 -2.0106 -1.9229 -1.8973 -1.7985 -1.7501 -1.4644 -1.3085 -0.9396 -0.8835 -0.5969 -0.5630 -0.3572 -0.3311 -0.2557 -0.2143 0.2432 0.2577 0.2876 0.2934 0.3669 0.3803 0.5900 0.6034 0.7735 0.7924 0.8897 0.8983 1.2614 1.2900 1.5165 1.5304 1.6041 1.6283 2.4078 2.4153 2.5918 2.5930 2.7266 2.7457 2.9472 2.9582 3.0832 3.0846 4.6691 4.6779 4.7690 4.7733 5.4159 5.4282 8.2154 8.2764 8.6890 8.7214 8.7807 8.8626 9.0499 9.1380 9.2595 9.3371 9.6297 9.6450 9.6951 9.7243 10.0186 10.0895 10.3145 10.3744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6753 0.3792 ( 21888 PWs) bands (ev): -20.4565 -20.4565 -17.7191 -17.7189 -16.5473 -16.5311 -16.4984 -16.4820 -16.0162 -16.0008 -15.9455 -15.9292 -15.3457 -15.3446 -14.8036 -14.8033 -14.7338 -14.7297 -14.5623 -14.5615 -14.3105 -14.3073 -13.7376 -13.7375 -8.0127 -8.0123 -4.8618 -4.7823 -4.5392 -4.4504 -4.2613 -4.2268 -3.9308 -3.8172 -3.6963 -3.5860 -3.3053 -3.2623 -3.1593 -3.0686 -2.9774 -2.8033 -2.7166 -2.5257 -2.4700 -2.3743 -2.2975 -2.1502 -2.0896 -2.0553 -1.9931 -1.9517 -1.7345 -1.6320 -1.5496 -1.5056 -0.9459 -0.9251 -0.4831 -0.4619 -0.3384 -0.3170 -0.1788 -0.1704 0.2323 0.2429 0.3007 0.3133 0.4777 0.4880 0.5858 0.6036 0.8042 0.8389 0.9018 0.9383 1.1117 1.1285 1.5072 1.5234 1.6775 1.6875 2.2501 2.2516 2.6168 2.6253 2.7950 2.8048 2.9347 2.9445 3.0473 3.0526 4.7068 4.7175 4.7839 4.7977 5.3271 5.3300 8.2457 8.2735 8.6510 8.6876 8.8369 8.8859 8.9765 9.0244 9.3213 9.3549 9.5268 9.5836 9.6704 9.7332 10.0691 10.1984 10.3278 10.4445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6753-0.4942 ( 21912 PWs) bands (ev): -20.4562 -20.4562 -17.7133 -17.7131 -16.5568 -16.5464 -16.5078 -16.4975 -16.0053 -15.9954 -15.9302 -15.9205 -15.3550 -15.3527 -14.8093 -14.8087 -14.7173 -14.7131 -14.5704 -14.5699 -14.3069 -14.3036 -13.7352 -13.7350 -8.0071 -8.0068 -4.8628 -4.8040 -4.5351 -4.5107 -4.2589 -4.2248 -3.9197 -3.8256 -3.6941 -3.5812 -3.2837 -3.2242 -3.1718 -3.0815 -2.9788 -2.7611 -2.6688 -2.5682 -2.4195 -2.3360 -2.2539 -2.1430 -2.1079 -2.0747 -1.9661 -1.8935 -1.8095 -1.7596 -1.5732 -1.5391 -0.9174 -0.8798 -0.5035 -0.4621 -0.3649 -0.3206 -0.1661 -0.1291 0.2084 0.2323 0.2609 0.2736 0.4846 0.5062 0.5792 0.5819 0.7984 0.8124 0.8942 0.9037 1.1738 1.1863 1.5729 1.5891 1.6324 1.6478 2.1705 2.1885 2.6365 2.6491 2.8397 2.8446 2.9496 2.9557 3.0151 3.0220 4.7152 4.7199 4.7792 4.7845 5.3410 5.3445 8.3573 8.4065 8.6344 8.6884 8.8879 8.8951 8.9672 8.9971 9.2774 9.3685 9.5420 9.5660 9.6416 9.6710 10.0820 10.1696 10.3734 10.4590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6753-0.2030 ( 21918 PWs) bands (ev): -20.4560 -20.4560 -17.7214 -17.7211 -16.5512 -16.5348 -16.4767 -16.4554 -16.0433 -16.0353 -15.9514 -15.9477 -15.2645 -15.2633 -14.8745 -14.8725 -14.7799 -14.7772 -14.5732 -14.5699 -14.2385 -14.2348 -13.7347 -13.7344 -8.0267 -8.0247 -4.8932 -4.8567 -4.5193 -4.4548 -4.1654 -4.1197 -3.9534 -3.8291 -3.6850 -3.6135 -3.3780 -3.3082 -3.1330 -3.0587 -2.9896 -2.7533 -2.6354 -2.4939 -2.4294 -2.3424 -2.2782 -2.1502 -2.0921 -2.0516 -2.0047 -1.9404 -1.7821 -1.7452 -1.5376 -1.4420 -0.8977 -0.7878 -0.5541 -0.5252 -0.3765 -0.3407 -0.2928 -0.2237 0.1954 0.2139 0.2833 0.2993 0.3879 0.4006 0.5890 0.5983 0.7437 0.7593 0.8885 0.9020 1.3339 1.3499 1.5089 1.5345 1.6033 1.6133 2.3108 2.3317 2.6410 2.6494 2.7452 2.7610 2.9609 2.9677 3.0665 3.0710 4.6680 4.6798 4.7671 4.7764 5.4216 5.4333 8.3769 8.4238 8.6494 8.7165 8.8428 8.8673 9.0380 9.0745 9.2207 9.2734 9.6093 9.6377 9.6884 9.7248 10.0494 10.0857 10.3865 10.4532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3979 0.0000 ( 21926 PWs) bands (ev): -20.4566 -20.4566 -17.7326 -17.7324 -16.5310 -16.5148 -16.4409 -16.4176 -16.0649 -16.0516 -15.9819 -15.9753 -15.2461 -15.2456 -14.8773 -14.8761 -14.7868 -14.7852 -14.5692 -14.5661 -14.2417 -14.2385 -13.7432 -13.7427 -8.0368 -8.0348 -4.8405 -4.8140 -4.4835 -4.4227 -4.1613 -4.0951 -3.9959 -3.8486 -3.7404 -3.6408 -3.4069 -3.3052 -3.1694 -3.0654 -3.0199 -2.7683 -2.6489 -2.5352 -2.4696 -2.3746 -2.3315 -2.2215 -2.0572 -1.9915 -1.9460 -1.8714 -1.7561 -1.6874 -1.5178 -1.4244 -0.8834 -0.8195 -0.5529 -0.5206 -0.3797 -0.3461 -0.2500 -0.1953 0.2115 0.2146 0.3193 0.3313 0.4073 0.4218 0.5830 0.5925 0.7560 0.7706 0.9271 0.9369 1.2018 1.2242 1.4839 1.4974 1.6335 1.6577 2.3922 2.3956 2.6001 2.6167 2.7295 2.7459 2.9401 2.9507 3.1062 3.1073 4.6744 4.6883 4.7616 4.7730 5.3956 5.4090 8.0976 8.1366 8.6521 8.6972 8.7608 8.8487 9.0810 9.1885 9.2433 9.3553 9.6749 9.6774 9.7292 9.7703 10.0384 10.0976 10.3207 10.3820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3979 0.2911 ( 21929 PWs) bands (ev): -20.4563 -20.4563 -17.7271 -17.7268 -16.5342 -16.5304 -16.4497 -16.4470 -16.0532 -16.0513 -15.9626 -15.9587 -15.2535 -15.2527 -14.8834 -14.8827 -14.7777 -14.7757 -14.5682 -14.5676 -14.2395 -14.2389 -13.7390 -13.7386 -8.0312 -8.0307 -4.8893 -4.8200 -4.5160 -4.4329 -4.1468 -4.0718 -3.9649 -3.8684 -3.7031 -3.6560 -3.3674 -3.2903 -3.1701 -3.0922 -2.9287 -2.8534 -2.6069 -2.5089 -2.4384 -2.4328 -2.2896 -2.2308 -2.1164 -2.0030 -1.9566 -1.8348 -1.7507 -1.7196 -1.4897 -1.4376 -0.8987 -0.8417 -0.6021 -0.5713 -0.3860 -0.3020 -0.2544 -0.1535 0.2186 0.2365 0.2595 0.2628 0.4735 0.4757 0.5598 0.5759 0.8088 0.8213 0.8793 0.8929 1.2065 1.2143 1.4760 1.4895 1.6587 1.6679 2.3557 2.3699 2.6031 2.6150 2.7574 2.7704 2.9459 2.9505 3.0879 3.0911 4.6738 4.6777 4.7703 4.7776 5.4165 5.4199 8.2158 8.2722 8.6514 8.7451 8.8173 8.8960 9.0244 9.1280 9.2318 9.2899 9.6148 9.6505 9.7197 9.7411 10.0124 10.0688 10.3645 10.4228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3979-0.5822 ( 21918 PWs) bands (ev): -20.4560 -20.4560 -17.7214 -17.7211 -16.5512 -16.5348 -16.4767 -16.4554 -16.0433 -16.0353 -15.9514 -15.9477 -15.2645 -15.2633 -14.8745 -14.8725 -14.7799 -14.7772 -14.5732 -14.5699 -14.2385 -14.2348 -13.7347 -13.7344 -8.0267 -8.0247 -4.8932 -4.8567 -4.5193 -4.4548 -4.1654 -4.1197 -3.9534 -3.8291 -3.6850 -3.6135 -3.3780 -3.3082 -3.1330 -3.0587 -2.9896 -2.7533 -2.6354 -2.4939 -2.4294 -2.3424 -2.2782 -2.1502 -2.0921 -2.0516 -2.0047 -1.9404 -1.7821 -1.7452 -1.5376 -1.4420 -0.8977 -0.7878 -0.5541 -0.5252 -0.3765 -0.3407 -0.2928 -0.2237 0.1954 0.2139 0.2833 0.2993 0.3879 0.4006 0.5890 0.5983 0.7437 0.7593 0.8885 0.9020 1.3339 1.3499 1.5089 1.5345 1.6033 1.6133 2.3108 2.3317 2.6410 2.6494 2.7452 2.7610 2.9609 2.9677 3.0665 3.0710 4.6680 4.6798 4.7671 4.7764 5.4216 5.4333 8.3769 8.4238 8.6494 8.7166 8.8428 8.8673 9.0380 9.0745 9.2207 9.2734 9.6093 9.6377 9.6884 9.7248 10.0494 10.0857 10.3865 10.4532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3979-0.2911 ( 21929 PWs) bands (ev): -20.4563 -20.4563 -17.7271 -17.7268 -16.5342 -16.5304 -16.4497 -16.4470 -16.0532 -16.0513 -15.9626 -15.9587 -15.2535 -15.2527 -14.8834 -14.8827 -14.7777 -14.7757 -14.5682 -14.5676 -14.2396 -14.2389 -13.7390 -13.7386 -8.0312 -8.0307 -4.8893 -4.8200 -4.5160 -4.4329 -4.1468 -4.0718 -3.9649 -3.8684 -3.7031 -3.6560 -3.3674 -3.2903 -3.1701 -3.0922 -2.9287 -2.8534 -2.6069 -2.5089 -2.4384 -2.4328 -2.2896 -2.2308 -2.1164 -2.0030 -1.9566 -1.8348 -1.7507 -1.7196 -1.4897 -1.4376 -0.8986 -0.8417 -0.6021 -0.5713 -0.3860 -0.3020 -0.2544 -0.1535 0.2186 0.2365 0.2595 0.2628 0.4735 0.4757 0.5598 0.5759 0.8088 0.8213 0.8793 0.8929 1.2065 1.2143 1.4760 1.4895 1.6587 1.6679 2.3557 2.3699 2.6031 2.6150 2.7574 2.7704 2.9459 2.9505 3.0879 3.0911 4.6738 4.6777 4.7703 4.7776 5.4165 5.4199 8.2158 8.2722 8.6514 8.7451 8.8173 8.8960 9.0244 9.1280 9.2318 9.2899 9.6148 9.6505 9.7196 9.7411 10.0124 10.0688 10.3645 10.4228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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9.7191 9.7788 9.7788 10.0761 10.0761 10.2771 10.2771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2408 0.4673 ( 21909 PWs) bands (ev): -20.4563 -20.4563 -17.7271 -17.7268 -16.5416 -16.5227 -16.4607 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2.9347 2.9445 3.0473 3.0526 4.7068 4.7175 4.7839 4.7977 5.3271 5.3300 8.2457 8.2735 8.6510 8.6876 8.8369 8.8859 8.9765 9.0244 9.3213 9.3549 9.5268 9.5836 9.6704 9.7332 10.0691 10.1984 10.3278 10.4445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3142 0.3523 ( 21922 PWs) bands (ev): -20.4561 -20.4561 -17.7183 -17.7183 -16.5522 -16.5522 -16.4663 -16.4663 -16.0601 -16.0601 -15.9252 -15.9252 -15.2456 -15.2456 -14.9063 -14.9063 -14.7542 -14.7542 -14.5749 -14.5749 -14.2413 -14.2413 -13.7326 -13.7326 -8.0343 -8.0343 -4.8648 -4.8648 -4.5020 -4.5020 -4.0695 -4.0695 -3.8737 -3.8737 -3.6856 -3.6856 -3.3226 -3.3226 -3.1368 -3.1368 -2.8926 -2.8926 -2.6325 -2.6325 -2.3761 -2.3761 -2.2240 -2.2240 -2.0410 -2.0410 -1.9309 -1.9309 -1.8420 -1.8420 -1.3682 -1.3682 -0.8443 -0.8443 -0.6720 -0.6720 -0.3330 -0.3330 -0.1959 -0.1959 0.2151 0.2151 0.2252 0.2252 0.4404 0.4404 0.6087 0.6087 0.7646 0.7646 0.8705 0.8705 1.2837 1.2837 1.5435 1.5435 1.6447 1.6447 2.3806 2.3806 2.5659 2.5659 2.8094 2.8094 2.9581 2.9581 3.0447 3.0447 4.6644 4.6644 4.7752 4.7752 5.4328 5.4328 8.4103 8.4103 8.6456 8.6456 8.8801 8.8801 9.0787 9.0787 9.2197 9.2197 9.5986 9.5986 9.6687 9.6687 9.9925 9.9925 10.3308 10.3308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3142 0.6435 ( 21912 PWs) bands (ev): -20.4562 -20.4562 -17.7133 -17.7131 -16.5568 -16.5464 -16.5078 -16.4975 -16.0053 -15.9953 -15.9302 -15.9205 -15.3550 -15.3527 -14.8093 -14.8087 -14.7173 -14.7131 -14.5704 -14.5699 -14.3069 -14.3036 -13.7352 -13.7350 -8.0071 -8.0068 -4.8628 -4.8040 -4.5351 -4.5107 -4.2589 -4.2248 -3.9197 -3.8256 -3.6941 -3.5812 -3.2837 -3.2242 -3.1718 -3.0815 -2.9788 -2.7611 -2.6688 -2.5682 -2.4195 -2.3360 -2.2539 -2.1430 -2.1079 -2.0748 -1.9661 -1.8935 -1.8095 -1.7596 -1.5732 -1.5391 -0.9174 -0.8798 -0.5035 -0.4621 -0.3649 -0.3206 -0.1661 -0.1291 0.2084 0.2323 0.2609 0.2736 0.4846 0.5062 0.5792 0.5819 0.7984 0.8124 0.8942 0.9037 1.1738 1.1863 1.5728 1.5891 1.6324 1.6479 2.1705 2.1885 2.6365 2.6491 2.8397 2.8446 2.9496 2.9557 3.0151 3.0220 4.7152 4.7199 4.7792 4.7845 5.3410 5.3445 8.3573 8.4065 8.6344 8.6884 8.8879 8.8951 8.9672 8.9971 9.2774 9.3685 9.5420 9.5660 9.6416 9.6710 10.0820 10.1696 10.3734 10.4590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3142-0.2299 ( 21894 PWs) bands (ev): -20.4563 -20.4563 -17.7080 -17.7080 -16.5543 -16.5543 -16.5295 -16.5295 -15.9432 -15.9432 -15.9234 -15.9234 -15.4397 -15.4397 -14.7925 -14.7925 -14.5693 -14.5693 -14.5632 -14.5632 -14.4259 -14.4259 -13.7372 -13.7372 -7.9795 -7.9795 -4.7020 -4.7020 -4.6002 -4.6002 -4.4500 -4.4500 -3.8666 -3.8666 -3.5932 -3.5932 -3.2847 -3.2847 -3.0677 -3.0677 -2.8348 -2.8348 -2.5448 -2.5448 -2.4923 -2.4923 -2.1716 -2.1716 -2.1021 -2.1021 -1.8362 -1.8362 -1.7485 -1.7485 -1.6690 -1.6690 -0.8866 -0.8866 -0.5818 -0.5818 -0.2628 -0.2628 -0.0759 -0.0759 0.2056 0.2056 0.2609 0.2609 0.5401 0.5401 0.5751 0.5751 0.9099 0.9099 0.9809 0.9809 1.0086 1.0086 1.6402 1.6402 1.6864 1.6864 1.9735 1.9735 2.6591 2.6591 2.9230 2.9230 2.9484 2.9484 2.9550 2.9550 4.7740 4.7740 4.7941 4.7941 5.2379 5.2379 8.3282 8.3282 8.6312 8.6312 8.8590 8.8590 8.9808 8.9808 9.4580 9.4580 9.5522 9.5522 9.6435 9.6435 10.2660 10.2660 10.4410 10.4410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.9730 ev ! total energy = -458.97202333 Ry Harris-Foulkes estimate = -458.97202333 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -253.85371589 Ry hartree contribution = 175.13699782 Ry xc contribution = -114.76262975 Ry ewald contribution = -265.49267548 Ry smearing contrib. (-TS) = -0.00000004 Ry convergence has been achieved in 20 iterations Writing output data file Cs2TeH6SO10.save init_run : 24.20s CPU 13.65s WALL ( 1 calls) electrons : 1130.04s CPU 752.92s WALL ( 1 calls) Called by init_run: wfcinit : 21.48s CPU 11.67s WALL ( 1 calls) potinit : 0.29s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 902.36s CPU 633.70s WALL ( 20 calls) sum_band : 208.88s CPU 107.98s WALL ( 20 calls) v_of_rho : 0.60s CPU 0.31s WALL ( 21 calls) v_h : 0.03s CPU 0.02s WALL ( 21 calls) v_xc : 0.57s CPU 0.29s WALL ( 21 calls) newd : 17.34s CPU 10.34s WALL ( 21 calls) mix_rho : 0.92s CPU 0.48s WALL ( 20 calls) Called by c_bands: init_us_2 : 3.55s CPU 1.85s WALL ( 1476 calls) cegterg : 854.57s CPU 609.03s WALL ( 720 calls) Called by sum_band: sum_band:bec : 9.78s CPU 4.99s WALL ( 720 calls) addusdens : 2.99s CPU 1.95s WALL ( 20 calls) Called by *egterg: h_psi : 663.78s CPU 430.81s WALL ( 3126 calls) s_psi : 25.26s CPU 20.03s WALL ( 3126 calls) g_psi : 0.59s CPU 0.54s WALL ( 2370 calls) cdiaghg : 104.18s CPU 100.14s WALL ( 3090 calls) cegterg:over : 23.30s CPU 23.36s WALL ( 2370 calls) cegterg:upda : 21.65s CPU 18.79s WALL ( 2370 calls) cegterg:last : 6.16s CPU 6.18s WALL ( 720 calls) cdiaghg:chol : 4.33s CPU 4.26s WALL ( 3090 calls) cdiaghg:inve : 3.07s CPU 3.00s WALL ( 3090 calls) cdiaghg:para : 7.23s CPU 7.04s WALL ( 6180 calls) Called by h_psi: h_psi:vloc : 586.78s CPU 372.34s WALL ( 3126 calls) h_psi:vnl : 75.80s CPU 57.60s WALL ( 3126 calls) add_vuspsi : 39.89s CPU 30.21s WALL ( 3126 calls) General routines calbec : 59.86s CPU 39.63s WALL ( 3846 calls) fft : 2.37s CPU 1.27s WALL ( 635 calls) ffts : 0.36s CPU 0.21s WALL ( 164 calls) fftw : 721.10s CPU 437.03s WALL ( 1042080 calls) interpolate : 0.86s CPU 0.46s WALL ( 164 calls) Parallel routines fft_scatter : 399.81s CPU 267.60s WALL ( 1042879 calls) PWSCF : 19m33.81s CPU 13m 9.61s WALL This run was terminated on: 3:32:16 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=