Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 11:58:33 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 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 53 53 14 2207 2207 315 Max 54 54 15 2213 2213 321 Sum 3865 3865 1069 159181 159181 22899 bravais-lattice index = 14 lattice parameter (alat) = 13.2595 a.u. unit-cell volume = 1648.4109 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 138.00 number of Kohn-Sham states= 166 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)= 13.259490 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 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. # 3 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) S 6.00 32.06500 S( 1.00) Co 17.00 58.93320 Co( 1.00) 2 Sym. Ops. (no inversion) found (note: 10 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 2) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cryst. axis [0,1,0] -s -2 inv. 180 deg rotation - cryst. axis [0,1,0] E Cartesian axes number of k points= 24 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 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0625000 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0625000 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0625000 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0312500 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0625000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0625000 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0625000 k( 14) = ( -0.2500000 -0.1443376 -0.1020621), wk = 0.0312500 k( 15) = ( -0.2500000 -0.1443376 0.2041241), wk = 0.0312500 k( 16) = ( -0.2500000 -0.1443376 -0.7144345), wk = 0.0312500 k( 17) = ( -0.2500000 -0.1443376 -0.4082483), wk = 0.0312500 k( 18) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0156250 k( 19) = ( 0.5000000 0.2886751 0.5103104), wk = 0.0312500 k( 20) = ( 0.5000000 0.2886751 -0.4082483), wk = 0.0156250 k( 21) = ( 0.5000000 0.5773503 0.1020621), wk = 0.0625000 k( 22) = ( -0.7500000 0.1443376 0.1020621), wk = 0.0625000 k( 23) = ( -0.7500000 0.1443376 0.4082483), wk = 0.0312500 k( 24) = ( -0.7500000 0.1443376 -0.2041241), wk = 0.0312500 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 = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0625000 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0625000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0625000 k( 14) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 15) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.0312500 k( 17) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0156250 k( 19) = ( 0.5000000 0.5000000 0.7500000), wk = 0.0312500 k( 20) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0156250 k( 21) = ( 0.5000000 0.7500000 0.5000000), wk = 0.0625000 k( 22) = ( -0.7500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 23) = ( -0.7500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( -0.7500000 -0.2500000 -0.5000000), wk = 0.0312500 Dense grid: 159181 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.45 Mb ( 572, 166) NL pseudopotentials 2.08 Mb ( 286, 476) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2208) G-vector shells 0.01 Mb ( 772) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.80 Mb ( 572, 664) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 2.41 Mb ( 476, 2, 166) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 137.99349, renormalised to 138.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 12.4 secs per-process dynamical memory: 89.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 49.9 secs total energy = -1397.64512754 Ry Harris-Foulkes estimate = -1417.78309907 Ry estimated scf accuracy < 23.36110143 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 106.4 secs total energy = -1401.76537848 Ry Harris-Foulkes estimate = -1495.97996786 Ry estimated scf accuracy < 388.56871621 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.3 total cpu time spent up to now is 167.1 secs total energy = -1409.01558584 Ry Harris-Foulkes estimate = -1416.30877075 Ry estimated scf accuracy < 65.16537588 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 total cpu time spent up to now is 208.6 secs total energy = -1414.82390173 Ry Harris-Foulkes estimate = -1416.47586541 Ry estimated scf accuracy < 11.06517172 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-03, avg # of iterations = 1.9 total cpu time spent up to now is 235.3 secs total energy = -1414.95858405 Ry Harris-Foulkes estimate = -1415.15547570 Ry estimated scf accuracy < 4.90672144 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-03, avg # of iterations = 1.0 total cpu time spent up to now is 260.5 secs total energy = -1414.30669636 Ry Harris-Foulkes estimate = -1415.16087540 Ry estimated scf accuracy < 8.09882960 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-03, avg # of iterations = 1.5 total cpu time spent up to now is 285.9 secs total energy = -1415.40549344 Ry Harris-Foulkes estimate = -1416.26975324 Ry estimated scf accuracy < 62.21700239 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-03, avg # of iterations = 1.1 total cpu time spent up to now is 312.1 secs total energy = -1415.39298874 Ry Harris-Foulkes estimate = -1415.52437640 Ry estimated scf accuracy < 40.13557081 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-03, avg # of iterations = 1.0 total cpu time spent up to now is 337.9 secs total energy = -1415.25350821 Ry Harris-Foulkes estimate = -1415.41015235 Ry estimated scf accuracy < 34.50397464 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-03, avg # of iterations = 1.0 total cpu time spent up to now is 364.3 secs total energy = -1414.75244932 Ry Harris-Foulkes estimate = -1415.27149966 Ry estimated scf accuracy < 24.13430430 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-03, avg # of iterations = 1.0 total cpu time spent up to now is 390.7 secs total energy = -1414.86619587 Ry Harris-Foulkes estimate = -1414.97091188 Ry estimated scf accuracy < 0.96403337 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-04, avg # of iterations = 2.1 total cpu time spent up to now is 419.2 secs total energy = -1415.00322032 Ry Harris-Foulkes estimate = -1415.05377082 Ry estimated scf accuracy < 1.66777867 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-04, avg # of iterations = 1.5 total cpu time spent up to now is 445.9 secs total energy = -1415.02673963 Ry Harris-Foulkes estimate = -1415.04122669 Ry estimated scf accuracy < 0.98121831 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-04, avg # of iterations = 1.0 total cpu time spent up to now is 470.8 secs total energy = -1415.01783558 Ry Harris-Foulkes estimate = -1415.02958934 Ry estimated scf accuracy < 0.63197088 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-04, avg # of iterations = 1.2 total cpu time spent up to now is 496.3 secs total energy = -1415.03002300 Ry Harris-Foulkes estimate = -1415.03233419 Ry estimated scf accuracy < 0.46257289 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-04, avg # of iterations = 1.0 total cpu time spent up to now is 521.7 secs total energy = -1415.04306680 Ry Harris-Foulkes estimate = -1415.03168985 Ry estimated scf accuracy < 0.46223528 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-04, avg # of iterations = 1.0 total cpu time spent up to now is 546.4 secs total energy = -1415.10213029 Ry Harris-Foulkes estimate = -1415.04931242 Ry estimated scf accuracy < 0.97580392 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-04, avg # of iterations = 1.0 total cpu time spent up to now is 571.4 secs total energy = -1415.06285368 Ry Harris-Foulkes estimate = -1415.12025004 Ry estimated scf accuracy < 2.74278727 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-04, avg # of iterations = 1.0 total cpu time spent up to now is 596.2 secs total energy = -1415.03695910 Ry Harris-Foulkes estimate = -1415.07567849 Ry estimated scf accuracy < 1.72738774 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-04, avg # of iterations = 1.0 total cpu time spent up to now is 621.5 secs total energy = -1414.97580617 Ry Harris-Foulkes estimate = -1415.05081945 Ry estimated scf accuracy < 1.07974960 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-04, avg # of iterations = 1.0 total cpu time spent up to now is 646.5 secs total energy = -1415.00495685 Ry Harris-Foulkes estimate = -1415.02272815 Ry estimated scf accuracy < 0.28166878 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 1.0 total cpu time spent up to now is 671.3 secs total energy = -1415.01657069 Ry Harris-Foulkes estimate = -1415.02093504 Ry estimated scf accuracy < 0.11678593 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-05, avg # of iterations = 1.0 total cpu time spent up to now is 696.5 secs total energy = -1415.01810199 Ry Harris-Foulkes estimate = -1415.01864369 Ry estimated scf accuracy < 0.00984340 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-06, avg # of iterations = 5.8 total cpu time spent up to now is 729.7 secs total energy = -1415.01910583 Ry Harris-Foulkes estimate = -1415.01921777 Ry estimated scf accuracy < 0.00437362 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-06, avg # of iterations = 1.3 total cpu time spent up to now is 755.3 secs total energy = -1415.01913819 Ry Harris-Foulkes estimate = -1415.01919096 Ry estimated scf accuracy < 0.00189543 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 1.0 total cpu time spent up to now is 780.1 secs total energy = -1415.01914410 Ry Harris-Foulkes estimate = -1415.01920400 Ry estimated scf accuracy < 0.00265512 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 1.0 total cpu time spent up to now is 804.9 secs total energy = -1415.01914306 Ry Harris-Foulkes estimate = -1415.01916695 Ry estimated scf accuracy < 0.00057521 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-07, avg # of iterations = 1.0 total cpu time spent up to now is 829.8 secs total energy = -1415.01915545 Ry Harris-Foulkes estimate = -1415.01915720 Ry estimated scf accuracy < 0.00002285 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-08, avg # of iterations = 4.5 total cpu time spent up to now is 861.1 secs total energy = -1415.01915713 Ry Harris-Foulkes estimate = -1415.01915864 Ry estimated scf accuracy < 0.00001525 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 1.1 total cpu time spent up to now is 886.0 secs total energy = -1415.01915766 Ry Harris-Foulkes estimate = -1415.01915862 Ry estimated scf accuracy < 0.00001777 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 1.0 total cpu time spent up to now is 911.7 secs total energy = -1415.01915811 Ry Harris-Foulkes estimate = -1415.01915817 Ry estimated scf accuracy < 0.00000091 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-10, avg # of iterations = 1.8 total cpu time spent up to now is 937.9 secs total energy = -1415.01915815 Ry Harris-Foulkes estimate = -1415.01915816 Ry estimated scf accuracy < 0.00000010 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-11, avg # of iterations = 4.0 total cpu time spent up to now is 969.0 secs total energy = -1415.01915816 Ry Harris-Foulkes estimate = -1415.01915817 Ry estimated scf accuracy < 0.00000003 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-11, avg # of iterations = 1.3 total cpu time spent up to now is 994.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19891 PWs) bands (ev): -82.1888 -82.1888 -82.1874 -82.1874 -62.3436 -62.3436 -62.3436 -62.3436 -62.3436 -62.3436 -62.3404 -62.3404 -47.8815 -47.8815 -47.8812 -47.8812 -46.1491 -46.1491 -46.1488 -46.1488 -46.1486 -46.1486 -46.1484 -46.1484 -34.4086 -34.4086 -34.4059 -34.4059 -34.4059 -34.4059 -34.3945 -34.3945 -33.4741 -33.4741 -33.4695 -33.4695 -33.4548 -33.4548 -33.4548 -33.4548 -33.3765 -33.3765 -33.3765 -33.3765 -33.3692 -33.3692 -33.3691 -33.3691 -5.1870 -5.1870 -3.7652 -3.7652 -3.5511 -3.5511 -3.5485 -3.5485 -3.5485 -3.5485 -3.4584 -3.4584 -3.4554 -3.4554 -3.4554 -3.4554 2.5932 2.5932 3.3056 3.3056 3.3074 3.3074 3.3074 3.3074 3.4973 3.4973 4.1466 4.1466 4.1466 4.1466 5.4938 5.4938 5.5053 5.5053 5.5053 5.5053 5.5184 5.5184 5.5184 5.5184 5.8878 5.8878 5.8878 5.8878 5.9215 5.9215 6.0252 6.0252 6.0457 6.0457 6.0457 6.0457 6.9211 6.9211 6.9733 6.9733 6.9733 6.9733 7.4560 7.4560 7.4767 7.4767 7.4768 7.4768 7.8462 7.8462 7.8462 7.8462 8.2859 8.2859 8.4963 8.4963 8.4963 8.4963 8.5895 8.5895 8.5959 8.5959 8.5959 8.5959 8.6046 8.6046 8.6046 8.6046 9.0534 9.0534 9.0534 9.0534 9.0740 9.0740 9.3391 9.3391 9.3391 9.3391 9.3448 9.3448 9.4657 9.4657 9.4918 9.4918 9.4918 9.4918 9.9911 9.9911 9.9911 9.9911 9.9980 9.9980 11.6584 11.6584 11.6654 11.6654 11.6654 11.6654 11.9236 11.9236 11.9236 11.9236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0049 0.0049 0.0049 0.0049 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 19888 PWs) bands (ev): -82.1885 -82.1885 -82.1876 -82.1876 -62.3449 -62.3449 -62.3419 -62.3419 -62.3418 -62.3418 -62.3418 -62.3418 -47.8815 -47.8815 -47.8812 -47.8812 -46.1491 -46.1491 -46.1488 -46.1488 -46.1486 -46.1486 -46.1483 -46.1483 -34.4078 -34.4078 -34.4056 -34.4056 -34.4049 -34.4049 -34.3964 -34.3964 -33.4725 -33.4725 -33.4679 -33.4679 -33.4576 -33.4576 -33.4549 -33.4549 -33.3769 -33.3769 -33.3756 -33.3756 -33.3702 -33.3702 -33.3691 -33.3691 -5.0259 -5.0259 -3.9460 -3.9460 -3.6425 -3.6425 -3.5630 -3.5630 -3.5597 -3.5597 -3.4672 -3.4672 -3.4533 -3.4533 -3.4531 -3.4531 2.8970 2.8970 3.5214 3.5214 3.5225 3.5225 3.5830 3.5830 3.7835 3.7835 4.2542 4.2542 4.2555 4.2555 5.2929 5.2929 5.2943 5.2943 5.3252 5.3252 5.5502 5.5502 5.5586 5.5586 5.5628 5.5628 5.8435 5.8435 5.8435 5.8435 5.9328 5.9328 5.9562 5.9562 5.9681 5.9681 6.5140 6.5140 6.5454 6.5454 6.7622 6.7622 7.1448 7.1448 7.3125 7.3125 7.3274 7.3274 8.1983 8.1983 8.2100 8.2100 8.2859 8.2859 8.5037 8.5037 8.5191 8.5191 8.5648 8.5648 8.5959 8.5959 8.6385 8.6385 8.7482 8.7482 8.7794 8.7794 8.9952 8.9952 9.1083 9.1083 9.1448 9.1448 9.3413 9.3413 9.4020 9.4020 9.4042 9.4042 9.4335 9.4335 9.4681 9.4681 9.4951 9.4951 9.9389 9.9389 9.9566 9.9566 9.9627 9.9627 11.3956 11.3956 11.3989 11.3989 11.4264 11.4264 11.5317 11.5317 11.6743 11.6745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 19896 PWs) bands (ev): -82.1885 -82.1885 -82.1876 -82.1876 -62.3450 -62.3450 -62.3427 -62.3427 -62.3415 -62.3415 -62.3415 -62.3415 -47.8815 -47.8815 -47.8812 -47.8812 -46.1491 -46.1491 -46.1488 -46.1488 -46.1486 -46.1486 -46.1483 -46.1483 -34.4074 -34.4074 -34.4056 -34.4056 -34.4037 -34.4037 -34.3981 -34.3981 -33.4717 -33.4717 -33.4632 -33.4632 -33.4630 -33.4630 -33.4549 -33.4549 -33.3769 -33.3769 -33.3731 -33.3731 -33.3729 -33.3729 -33.3691 -33.3691 -4.7225 -4.7225 -4.3372 -4.3372 -3.6054 -3.6054 -3.5746 -3.5746 -3.5699 -3.5699 -3.5328 -3.5328 -3.4517 -3.4517 -3.4508 -3.4508 3.3614 3.3614 3.6582 3.6582 3.8393 3.8393 3.8414 3.8414 4.3444 4.3444 4.3830 4.3830 4.3913 4.3913 4.9603 4.9603 4.9653 4.9653 5.0674 5.0674 5.5424 5.5424 5.5431 5.5431 5.5587 5.5587 5.6938 5.6938 5.7562 5.7562 5.7774 5.7774 5.8181 5.8181 5.8208 5.8208 5.8511 5.8511 6.3486 6.3486 6.3748 6.3748 7.2155 7.2155 7.2288 7.2288 7.3164 7.3164 8.0633 8.0633 8.3501 8.3501 8.3717 8.3717 8.5417 8.5417 8.5492 8.5492 8.5579 8.5579 8.6560 8.6560 8.6747 8.6747 8.8734 8.8734 8.9113 8.9113 9.1554 9.1554 9.2103 9.2103 9.3210 9.3210 9.3274 9.3274 9.3506 9.3506 9.4004 9.4004 9.4251 9.4251 9.6670 9.6670 9.6820 9.6820 9.6893 9.6893 9.7136 9.7136 9.8910 9.8910 11.1526 11.1526 11.1989 11.1989 11.2888 11.2888 11.2929 11.2929 11.2934 11.2934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9846 0.9846 0.0185 0.0185 0.0116 0.0116 0.0021 0.0021 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 19888 PWs) bands (ev): -82.1885 -82.1885 -82.1876 -82.1876 -62.3449 -62.3449 -62.3419 -62.3419 -62.3419 -62.3419 -62.3418 -62.3418 -47.8815 -47.8815 -47.8812 -47.8812 -46.1491 -46.1491 -46.1488 -46.1488 -46.1486 -46.1486 -46.1483 -46.1483 -34.4078 -34.4078 -34.4057 -34.4057 -34.4049 -34.4049 -34.3964 -34.3964 -33.4725 -33.4725 -33.4679 -33.4679 -33.4576 -33.4576 -33.4549 -33.4549 -33.3769 -33.3769 -33.3756 -33.3756 -33.3702 -33.3702 -33.3691 -33.3691 -5.0259 -5.0259 -3.9460 -3.9460 -3.6424 -3.6424 -3.5630 -3.5630 -3.5597 -3.5597 -3.4672 -3.4672 -3.4533 -3.4533 -3.4531 -3.4531 2.8970 2.8970 3.5214 3.5214 3.5225 3.5225 3.5829 3.5830 3.7835 3.7835 4.2542 4.2542 4.2555 4.2555 5.2929 5.2929 5.2943 5.2943 5.3253 5.3253 5.5502 5.5502 5.5586 5.5586 5.5629 5.5629 5.8435 5.8435 5.8435 5.8435 5.9328 5.9328 5.9562 5.9562 5.9681 5.9681 6.5140 6.5140 6.5454 6.5454 6.7622 6.7622 7.1448 7.1448 7.3125 7.3125 7.3274 7.3274 8.1983 8.1983 8.2100 8.2100 8.2859 8.2859 8.5037 8.5037 8.5191 8.5191 8.5648 8.5648 8.5959 8.5959 8.6385 8.6385 8.7482 8.7482 8.7794 8.7794 8.9952 8.9952 9.1083 9.1083 9.1448 9.1448 9.3413 9.3413 9.4020 9.4020 9.4042 9.4042 9.4335 9.4335 9.4681 9.4681 9.4951 9.4951 9.9389 9.9389 9.9566 9.9566 9.9627 9.9627 11.3956 11.3956 11.3989 11.3989 11.4264 11.4264 11.5317 11.5317 11.6743 11.6743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2041 ( 19979 PWs) bands (ev): -82.1890 -82.1890 -82.1881 -82.1881 -62.3476 -62.3476 -62.3436 -62.3436 -62.3436 -62.3436 -62.3425 -62.3425 -47.8816 -47.8816 -47.8813 -47.8813 -46.1492 -46.1492 -46.1489 -46.1489 -46.1487 -46.1487 -46.1484 -46.1484 -34.4078 -34.4078 -34.4062 -34.4062 -34.4045 -34.4045 -34.3973 -34.3973 -33.4720 -33.4720 -33.4684 -33.4684 -33.4571 -33.4571 -33.4565 -33.4565 -33.3767 -33.3767 -33.3763 -33.3763 -33.3700 -33.3700 -33.3700 -33.3700 -4.9716 -4.9716 -3.9012 -3.9012 -3.6401 -3.6401 -3.6382 -3.6382 -3.6274 -3.6274 -3.6241 -3.6241 -3.3796 -3.3796 -3.3774 -3.3774 3.0103 3.0103 3.5605 3.5605 3.6934 3.6934 3.6945 3.6945 3.7958 3.7958 4.2736 4.2736 4.3580 4.3580 5.0256 5.0256 5.3826 5.3826 5.3922 5.3922 5.4892 5.4892 5.5340 5.5340 5.6370 5.6370 5.6390 5.6390 5.7519 5.7519 5.9981 5.9981 6.0103 6.0103 6.0196 6.0196 6.1356 6.1356 6.5961 6.5961 6.7962 6.7962 6.8071 6.8071 7.3771 7.3771 7.3805 7.3805 7.9989 7.9989 8.3175 8.3175 8.3997 8.3997 8.4415 8.4415 8.5103 8.5103 8.5509 8.5509 8.6069 8.6069 8.6150 8.6150 8.7197 8.7197 8.8715 8.8715 8.9068 8.9068 9.1033 9.1033 9.1578 9.1578 9.3507 9.3507 9.3678 9.3679 9.3702 9.3702 9.4999 9.4999 9.5358 9.5358 9.5404 9.5404 9.6567 9.6567 10.0953 10.0953 10.1075 10.1075 11.2147 11.2148 11.2170 11.2170 11.2289 11.2289 11.3419 11.3419 11.6258 11.6258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0021 0.0021 0.0006 0.0006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 19916 PWs) bands (ev): -82.1886 -82.1886 -82.1877 -82.1877 -62.3454 -62.3454 -62.3428 -62.3428 -62.3423 -62.3423 -62.3418 -62.3418 -47.8815 -47.8815 -47.8812 -47.8812 -46.1491 -46.1491 -46.1488 -46.1488 -46.1486 -46.1486 -46.1484 -46.1484 -34.4072 -34.4072 -34.4060 -34.4060 -34.4027 -34.4027 -34.3990 -34.3990 -33.4707 -33.4707 -33.4654 -33.4654 -33.4609 -33.4609 -33.4560 -33.4560 -33.3766 -33.3766 -33.3742 -33.3742 -33.3720 -33.3720 -33.3696 -33.3696 -4.6609 -4.6609 -4.2234 -4.2234 -3.8804 -3.8804 -3.6535 -3.6535 -3.6496 -3.6496 -3.4546 -3.4546 -3.3949 -3.3949 -3.3759 -3.3759 3.4924 3.4924 3.7918 3.7918 3.9782 3.9782 4.0354 4.0354 4.2511 4.2511 4.5391 4.5391 4.5436 4.5436 4.6405 4.6405 5.0012 5.0012 5.0776 5.0776 5.2678 5.2678 5.4888 5.4888 5.5196 5.5196 5.6099 5.6099 5.6212 5.6212 5.7523 5.7523 5.8595 5.8595 5.8834 5.8834 6.0891 6.0891 6.2180 6.2180 6.7652 6.7652 6.8355 6.8355 6.8730 6.8730 7.3326 7.3326 8.1565 8.1565 8.2869 8.2869 8.3522 8.3522 8.4441 8.4441 8.4853 8.4853 8.5460 8.5460 8.6782 8.6782 8.7482 8.7482 8.8401 8.8401 8.9483 8.9483 8.9781 8.9781 9.0007 9.0007 9.2643 9.2643 9.2820 9.2820 9.3359 9.3359 9.3892 9.3892 9.5558 9.5558 9.6201 9.6201 9.6715 9.6715 9.8214 9.8214 10.0009 10.0009 10.0961 10.0961 10.9292 10.9292 10.9952 10.9952 11.0086 11.0086 11.2968 11.2968 11.3947 11.3947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5479 0.5478 0.2484 0.2484 0.0062 0.0062 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 19955 PWs) bands (ev): -82.1888 -82.1888 -82.1880 -82.1880 -62.3463 -62.3463 -62.3437 -62.3437 -62.3426 -62.3426 -62.3425 -62.3425 -47.8816 -47.8816 -47.8813 -47.8813 -46.1491 -46.1491 -46.1489 -46.1489 -46.1487 -46.1487 -46.1484 -46.1484 -34.4075 -34.4075 -34.4060 -34.4060 -34.4036 -34.4036 -34.3983 -34.3983 -33.4716 -33.4716 -33.4659 -33.4659 -33.4605 -33.4605 -33.4556 -33.4556 -33.3769 -33.3769 -33.3746 -33.3746 -33.3718 -33.3718 -33.3695 -33.3695 -4.7851 -4.7851 -4.1051 -4.1051 -3.9052 -3.9052 -3.5802 -3.5802 -3.5687 -3.5687 -3.4892 -3.4892 -3.4426 -3.4426 -3.3708 -3.3708 3.2956 3.2956 3.7397 3.7397 3.7740 3.7740 4.0171 4.0171 4.1548 4.1548 4.3898 4.3898 4.3979 4.3980 4.7782 4.7782 5.0755 5.0755 5.2114 5.2114 5.3588 5.3588 5.5412 5.5412 5.5502 5.5502 5.5964 5.5964 5.7167 5.7167 5.8422 5.8422 5.8620 5.8620 5.8661 5.8661 6.2095 6.2095 6.4807 6.4807 6.6068 6.6068 6.9324 6.9324 6.9907 6.9907 7.2371 7.2371 8.2010 8.2010 8.3466 8.3466 8.3771 8.3771 8.4551 8.4551 8.4623 8.4623 8.5190 8.5190 8.6219 8.6219 8.7184 8.7184 8.8772 8.8772 8.9288 8.9289 8.9813 8.9813 9.0762 9.0762 9.1671 9.1671 9.3346 9.3346 9.3927 9.3927 9.5318 9.5318 9.5571 9.5571 9.5756 9.5756 9.6183 9.6183 9.6586 9.6586 9.8275 9.8275 10.1372 10.1372 11.1937 11.1937 11.2005 11.2005 11.2195 11.2195 11.2225 11.2225 11.3540 11.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0069 0.0069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 19896 PWs) bands (ev): -82.1885 -82.1885 -82.1876 -82.1876 -62.3450 -62.3450 -62.3427 -62.3427 -62.3415 -62.3415 -62.3415 -62.3415 -47.8815 -47.8815 -47.8812 -47.8812 -46.1491 -46.1491 -46.1488 -46.1488 -46.1486 -46.1486 -46.1483 -46.1483 -34.4074 -34.4074 -34.4056 -34.4056 -34.4037 -34.4037 -34.3981 -34.3981 -33.4717 -33.4717 -33.4632 -33.4632 -33.4630 -33.4630 -33.4549 -33.4549 -33.3769 -33.3769 -33.3731 -33.3731 -33.3729 -33.3729 -33.3691 -33.3691 -4.7225 -4.7225 -4.3372 -4.3372 -3.6054 -3.6054 -3.5746 -3.5746 -3.5699 -3.5699 -3.5328 -3.5328 -3.4517 -3.4517 -3.4508 -3.4508 3.3614 3.3614 3.6581 3.6581 3.8393 3.8393 3.8414 3.8414 4.3444 4.3444 4.3830 4.3830 4.3913 4.3913 4.9603 4.9603 4.9653 4.9653 5.0674 5.0674 5.5424 5.5424 5.5431 5.5431 5.5587 5.5587 5.6938 5.6938 5.7562 5.7562 5.7774 5.7774 5.8181 5.8181 5.8208 5.8208 5.8511 5.8511 6.3486 6.3486 6.3748 6.3748 7.2156 7.2156 7.2288 7.2288 7.3164 7.3164 8.0633 8.0633 8.3501 8.3501 8.3717 8.3717 8.5417 8.5417 8.5492 8.5492 8.5579 8.5579 8.6560 8.6560 8.6747 8.6747 8.8734 8.8734 8.9113 8.9113 9.1554 9.1554 9.2103 9.2103 9.3210 9.3210 9.3274 9.3274 9.3506 9.3506 9.4004 9.4004 9.4251 9.4251 9.6670 9.6670 9.6820 9.6820 9.6893 9.6893 9.7136 9.7136 9.8910 9.8910 11.1526 11.1526 11.1989 11.1989 11.2888 11.2888 11.2929 11.2929 11.2934 11.2934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9846 0.9846 0.0185 0.0185 0.0116 0.0116 0.0021 0.0021 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 19916 PWs) bands (ev): -82.1886 -82.1886 -82.1877 -82.1877 -62.3454 -62.3454 -62.3428 -62.3428 -62.3423 -62.3423 -62.3418 -62.3418 -47.8815 -47.8815 -47.8812 -47.8812 -46.1491 -46.1491 -46.1488 -46.1488 -46.1486 -46.1486 -46.1484 -46.1484 -34.4072 -34.4072 -34.4060 -34.4060 -34.4027 -34.4027 -34.3990 -34.3990 -33.4707 -33.4707 -33.4654 -33.4654 -33.4609 -33.4609 -33.4560 -33.4560 -33.3766 -33.3766 -33.3742 -33.3742 -33.3720 -33.3720 -33.3696 -33.3696 -4.6609 -4.6609 -4.2234 -4.2234 -3.8804 -3.8804 -3.6535 -3.6535 -3.6496 -3.6496 -3.4546 -3.4546 -3.3949 -3.3949 -3.3759 -3.3759 3.4924 3.4924 3.7918 3.7918 3.9782 3.9782 4.0354 4.0354 4.2511 4.2511 4.5391 4.5391 4.5436 4.5436 4.6405 4.6405 5.0012 5.0012 5.0776 5.0776 5.2678 5.2678 5.4888 5.4888 5.5196 5.5196 5.6099 5.6099 5.6212 5.6212 5.7523 5.7523 5.8595 5.8595 5.8834 5.8834 6.0891 6.0891 6.2180 6.2180 6.7652 6.7652 6.8355 6.8355 6.8730 6.8730 7.3326 7.3326 8.1565 8.1565 8.2869 8.2869 8.3522 8.3522 8.4441 8.4441 8.4853 8.4853 8.5460 8.5460 8.6782 8.6782 8.7482 8.7482 8.8401 8.8401 8.9483 8.9483 8.9781 8.9781 9.0007 9.0007 9.2643 9.2643 9.2820 9.2820 9.3359 9.3359 9.3892 9.3892 9.5558 9.5558 9.6201 9.6201 9.6715 9.6715 9.8214 9.8214 10.0009 10.0009 10.0961 10.0961 10.9292 10.9292 10.9952 10.9952 11.0086 11.0086 11.2968 11.2968 11.3947 11.3947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5480 0.5478 0.2484 0.2484 0.0062 0.0062 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 19902 PWs) bands (ev): -82.1885 -82.1885 -82.1877 -82.1877 -62.3429 -62.3429 -62.3428 -62.3428 -62.3427 -62.3427 -62.3427 -62.3427 -47.8815 -47.8815 -47.8812 -47.8812 -46.1491 -46.1491 -46.1488 -46.1488 -46.1486 -46.1486 -46.1483 -46.1483 -34.4067 -34.4067 -34.4067 -34.4067 -34.4007 -34.4007 -34.4007 -34.4007 -33.4682 -33.4682 -33.4681 -33.4681 -33.4583 -33.4583 -33.4582 -33.4582 -33.3753 -33.3753 -33.3752 -33.3752 -33.3709 -33.3709 -33.3709 -33.3709 -4.4268 -4.4268 -4.4268 -4.4268 -3.7169 -3.7169 -3.7169 -3.7169 -3.6974 -3.6974 -3.6974 -3.6974 -3.3302 -3.3302 -3.3302 -3.3302 3.7924 3.7924 3.7924 3.7924 4.1699 4.1699 4.1699 4.1699 4.2859 4.2859 4.2859 4.2859 4.9667 4.9667 4.9667 4.9667 5.0086 5.0086 5.0086 5.0086 5.1728 5.1728 5.1728 5.1728 5.3186 5.3186 5.3186 5.3186 5.7358 5.7358 5.7358 5.7358 5.8868 5.8868 5.8868 5.8868 6.0207 6.0207 6.0207 6.0207 6.4705 6.4705 6.4705 6.4705 7.4399 7.4399 7.4399 7.4399 8.2305 8.2305 8.2305 8.2305 8.3297 8.3297 8.3297 8.3297 8.5240 8.5240 8.5240 8.5240 8.5606 8.5606 8.5606 8.5606 8.8337 8.8337 8.8337 8.8337 8.9507 8.9507 8.9507 8.9507 9.2339 9.2339 9.2340 9.2340 9.3763 9.3763 9.3763 9.3763 9.6728 9.6728 9.6728 9.6728 9.9036 9.9036 9.9036 9.9036 10.0846 10.0846 10.0846 10.0846 10.7342 10.7342 10.7342 10.7342 10.8242 10.8242 10.8242 10.8242 11.6156 11.6156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9186 0.9186 0.9184 0.9184 0.0003 0.0003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 19916 PWs) bands (ev): -82.1886 -82.1886 -82.1877 -82.1877 -62.3454 -62.3454 -62.3428 -62.3428 -62.3423 -62.3423 -62.3418 -62.3418 -47.8815 -47.8815 -47.8812 -47.8812 -46.1491 -46.1491 -46.1488 -46.1488 -46.1486 -46.1486 -46.1484 -46.1484 -34.4072 -34.4072 -34.4060 -34.4060 -34.4027 -34.4027 -34.3990 -34.3990 -33.4707 -33.4707 -33.4654 -33.4654 -33.4609 -33.4609 -33.4560 -33.4560 -33.3766 -33.3766 -33.3742 -33.3742 -33.3720 -33.3720 -33.3696 -33.3696 -4.6609 -4.6609 -4.2234 -4.2234 -3.8804 -3.8804 -3.6535 -3.6535 -3.6496 -3.6496 -3.4546 -3.4546 -3.3949 -3.3949 -3.3759 -3.3759 3.4924 3.4924 3.7918 3.7918 3.9782 3.9782 4.0354 4.0354 4.2511 4.2511 4.5391 4.5391 4.5436 4.5436 4.6405 4.6405 5.0012 5.0012 5.0776 5.0776 5.2678 5.2678 5.4888 5.4888 5.5196 5.5196 5.6099 5.6099 5.6212 5.6212 5.7523 5.7523 5.8595 5.8595 5.8834 5.8834 6.0891 6.0891 6.2180 6.2180 6.7652 6.7652 6.8355 6.8355 6.8730 6.8730 7.3326 7.3326 8.1565 8.1565 8.2869 8.2869 8.3522 8.3522 8.4441 8.4441 8.4853 8.4853 8.5460 8.5460 8.6782 8.6782 8.7482 8.7482 8.8401 8.8401 8.9483 8.9483 8.9781 8.9781 9.0007 9.0007 9.2643 9.2643 9.2820 9.2820 9.3359 9.3359 9.3892 9.3892 9.5558 9.5558 9.6201 9.6201 9.6715 9.6715 9.8214 9.8214 10.0009 10.0009 10.0961 10.0961 10.9292 10.9292 10.9952 10.9952 11.0086 11.0086 11.2968 11.2968 11.3947 11.3947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5479 0.5478 0.2484 0.2483 0.0062 0.0062 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 19955 PWs) bands (ev): -82.1888 -82.1888 -82.1880 -82.1880 -62.3463 -62.3463 -62.3437 -62.3437 -62.3427 -62.3427 -62.3425 -62.3425 -47.8816 -47.8816 -47.8813 -47.8813 -46.1491 -46.1491 -46.1489 -46.1489 -46.1487 -46.1487 -46.1484 -46.1484 -34.4076 -34.4076 -34.4061 -34.4061 -34.4035 -34.4035 -34.3983 -34.3983 -33.4716 -33.4716 -33.4659 -33.4659 -33.4605 -33.4605 -33.4556 -33.4556 -33.3769 -33.3769 -33.3746 -33.3746 -33.3718 -33.3718 -33.3695 -33.3695 -4.7851 -4.7851 -4.1051 -4.1051 -3.9052 -3.9052 -3.5801 -3.5801 -3.5688 -3.5688 -3.4892 -3.4892 -3.4426 -3.4426 -3.3708 -3.3708 3.2956 3.2956 3.7397 3.7397 3.7740 3.7740 4.0171 4.0171 4.1547 4.1547 4.3898 4.3898 4.3980 4.3980 4.7782 4.7782 5.0755 5.0755 5.2114 5.2114 5.3588 5.3588 5.5412 5.5412 5.5502 5.5502 5.5964 5.5964 5.7167 5.7167 5.8422 5.8422 5.8620 5.8620 5.8661 5.8661 6.2095 6.2095 6.4807 6.4807 6.6068 6.6068 6.9324 6.9324 6.9907 6.9907 7.2371 7.2371 8.2010 8.2010 8.3466 8.3466 8.3771 8.3771 8.4551 8.4551 8.4623 8.4623 8.5190 8.5190 8.6219 8.6219 8.7184 8.7184 8.8772 8.8772 8.9289 8.9289 8.9813 8.9813 9.0762 9.0762 9.1671 9.1671 9.3346 9.3346 9.3927 9.3927 9.5318 9.5318 9.5571 9.5571 9.5756 9.5756 9.6183 9.6183 9.6586 9.6586 9.8275 9.8275 10.1372 10.1372 11.1937 11.1937 11.2005 11.2005 11.2195 11.2195 11.2225 11.2225 11.3540 11.3541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0069 0.0069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 19908 PWs) bands (ev): -82.1885 -82.1885 -82.1877 -82.1877 -62.3440 -62.3440 -62.3440 -62.3440 -62.3418 -62.3418 -62.3418 -62.3418 -47.8815 -47.8815 -47.8812 -47.8812 -46.1491 -46.1491 -46.1488 -46.1488 -46.1486 -46.1486 -46.1484 -46.1484 -34.4069 -34.4069 -34.4061 -34.4061 -34.4013 -34.4013 -34.4005 -34.4005 -33.4701 -33.4701 -33.4643 -33.4643 -33.4621 -33.4621 -33.4563 -33.4563 -33.3764 -33.3764 -33.3731 -33.3731 -33.3730 -33.3730 -33.3698 -33.3698 -4.3906 -4.3906 -4.3905 -4.3905 -3.9300 -3.9300 -3.9286 -3.9286 -3.4332 -3.4332 -3.4290 -3.4290 -3.4190 -3.4190 -3.4165 -3.4165 3.8638 3.8638 3.8641 3.8641 4.0320 4.0320 4.0353 4.0353 4.5529 4.5529 4.5565 4.5565 4.7297 4.7297 4.7518 4.7518 4.7592 4.7592 4.7639 4.7640 5.1966 5.1966 5.1993 5.1994 5.4436 5.4436 5.4616 5.4616 5.7494 5.7495 5.7512 5.7512 5.7912 5.7912 5.7986 5.7986 6.2494 6.2494 6.2703 6.2703 6.8140 6.8140 6.8399 6.8399 6.8538 6.8538 6.8707 6.8707 8.2008 8.2008 8.2416 8.2417 8.4132 8.4133 8.4554 8.4554 8.4782 8.4782 8.4804 8.4804 8.6133 8.6133 8.6598 8.6598 8.9266 8.9266 8.9698 8.9699 9.0729 9.0729 9.0931 9.0931 9.1325 9.1325 9.1442 9.1442 9.3452 9.3452 9.3704 9.3704 9.6490 9.6490 9.6561 9.6561 9.8678 9.8678 9.8833 9.8833 10.0392 10.0392 10.0507 10.0507 10.8659 10.8659 10.8802 10.8802 11.0529 11.0530 11.0643 11.0643 11.3539 11.3541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.9999 0.0032 0.0032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443-0.1021 ( 19888 PWs) bands (ev): -82.1885 -82.1885 -82.1876 -82.1876 -62.3449 -62.3449 -62.3419 -62.3419 -62.3418 -62.3418 -62.3418 -62.3418 -47.8815 -47.8815 -47.8812 -47.8812 -46.1491 -46.1491 -46.1488 -46.1488 -46.1486 -46.1486 -46.1483 -46.1483 -34.4078 -34.4078 -34.4057 -34.4057 -34.4049 -34.4049 -34.3964 -34.3964 -33.4725 -33.4725 -33.4679 -33.4679 -33.4575 -33.4575 -33.4549 -33.4549 -33.3769 -33.3769 -33.3755 -33.3755 -33.3701 -33.3701 -33.3691 -33.3691 -5.0259 -5.0259 -3.9460 -3.9460 -3.6425 -3.6425 -3.5630 -3.5630 -3.5597 -3.5597 -3.4672 -3.4672 -3.4533 -3.4533 -3.4531 -3.4531 2.8970 2.8970 3.5214 3.5214 3.5225 3.5225 3.5830 3.5830 3.7835 3.7835 4.2542 4.2542 4.2555 4.2555 5.2929 5.2929 5.2943 5.2943 5.3252 5.3252 5.5502 5.5502 5.5586 5.5586 5.5628 5.5628 5.8434 5.8434 5.8435 5.8435 5.9328 5.9328 5.9562 5.9562 5.9682 5.9682 6.5140 6.5140 6.5454 6.5454 6.7622 6.7622 7.1448 7.1448 7.3125 7.3125 7.3274 7.3274 8.1983 8.1983 8.2100 8.2100 8.2859 8.2859 8.5037 8.5037 8.5191 8.5191 8.5648 8.5648 8.5959 8.5959 8.6385 8.6385 8.7482 8.7482 8.7794 8.7794 8.9952 8.9952 9.1083 9.1083 9.1448 9.1448 9.3413 9.3413 9.4020 9.4020 9.4042 9.4042 9.4335 9.4335 9.4681 9.4681 9.4951 9.4951 9.9389 9.9389 9.9566 9.9566 9.9627 9.9627 11.3956 11.3956 11.3989 11.3989 11.4264 11.4264 11.5317 11.5317 11.6742 11.6742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2500-0.1443 0.2041 ( 19979 PWs) bands (ev): -82.1890 -82.1890 -82.1881 -82.1881 -62.3476 -62.3476 -62.3436 -62.3436 -62.3436 -62.3436 -62.3425 -62.3425 -47.8816 -47.8816 -47.8813 -47.8813 -46.1492 -46.1492 -46.1489 -46.1489 -46.1487 -46.1487 -46.1484 -46.1484 -34.4078 -34.4078 -34.4062 -34.4062 -34.4045 -34.4045 -34.3973 -34.3973 -33.4720 -33.4720 -33.4684 -33.4684 -33.4571 -33.4571 -33.4565 -33.4565 -33.3767 -33.3767 -33.3763 -33.3763 -33.3700 -33.3700 -33.3700 -33.3700 -4.9716 -4.9716 -3.9012 -3.9012 -3.6401 -3.6401 -3.6382 -3.6382 -3.6274 -3.6274 -3.6241 -3.6241 -3.3796 -3.3796 -3.3774 -3.3774 3.0103 3.0103 3.5605 3.5605 3.6934 3.6934 3.6945 3.6945 3.7958 3.7958 4.2736 4.2736 4.3580 4.3580 5.0256 5.0256 5.3826 5.3826 5.3922 5.3922 5.4892 5.4892 5.5340 5.5340 5.6370 5.6370 5.6390 5.6390 5.7519 5.7519 5.9981 5.9981 6.0103 6.0103 6.0196 6.0196 6.1356 6.1356 6.5961 6.5961 6.7962 6.7962 6.8071 6.8071 7.3771 7.3771 7.3805 7.3805 7.9989 7.9989 8.3175 8.3175 8.3997 8.3997 8.4415 8.4415 8.5103 8.5103 8.5509 8.5509 8.6069 8.6069 8.6150 8.6150 8.7197 8.7197 8.8715 8.8715 8.9068 8.9068 9.1033 9.1033 9.1578 9.1578 9.3507 9.3507 9.3679 9.3679 9.3702 9.3702 9.4999 9.4999 9.5358 9.5358 9.5404 9.5404 9.6567 9.6567 10.0953 10.0953 10.1075 10.1075 11.2147 11.2147 11.2170 11.2170 11.2289 11.2289 11.3419 11.3419 11.6258 11.6258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0021 0.0021 0.0006 0.0006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443-0.7144 ( 19916 PWs) bands (ev): -82.1886 -82.1886 -82.1877 -82.1877 -62.3454 -62.3454 -62.3428 -62.3428 -62.3423 -62.3423 -62.3417 -62.3417 -47.8815 -47.8815 -47.8812 -47.8812 -46.1491 -46.1491 -46.1488 -46.1488 -46.1486 -46.1486 -46.1484 -46.1484 -34.4072 -34.4072 -34.4060 -34.4060 -34.4027 -34.4027 -34.3990 -34.3990 -33.4707 -33.4707 -33.4654 -33.4654 -33.4609 -33.4609 -33.4560 -33.4560 -33.3766 -33.3766 -33.3742 -33.3742 -33.3720 -33.3720 -33.3696 -33.3696 -4.6609 -4.6609 -4.2234 -4.2234 -3.8804 -3.8804 -3.6535 -3.6535 -3.6496 -3.6496 -3.4546 -3.4546 -3.3949 -3.3949 -3.3759 -3.3759 3.4924 3.4924 3.7918 3.7918 3.9782 3.9782 4.0354 4.0354 4.2511 4.2511 4.5391 4.5391 4.5436 4.5436 4.6405 4.6405 5.0012 5.0012 5.0776 5.0776 5.2677 5.2677 5.4888 5.4888 5.5196 5.5196 5.6099 5.6099 5.6212 5.6212 5.7523 5.7523 5.8595 5.8595 5.8834 5.8834 6.0891 6.0891 6.2180 6.2180 6.7652 6.7652 6.8355 6.8355 6.8730 6.8730 7.3326 7.3326 8.1565 8.1565 8.2869 8.2869 8.3522 8.3522 8.4441 8.4441 8.4853 8.4853 8.5460 8.5460 8.6782 8.6782 8.7482 8.7482 8.8401 8.8401 8.9483 8.9483 8.9781 8.9781 9.0007 9.0007 9.2643 9.2643 9.2820 9.2820 9.3359 9.3359 9.3891 9.3891 9.5558 9.5558 9.6201 9.6201 9.6715 9.6715 9.8214 9.8214 10.0009 10.0009 10.0961 10.0961 10.9292 10.9292 10.9952 10.9952 11.0086 11.0086 11.2968 11.2968 11.3947 11.3947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5477 0.5477 0.2484 0.2483 0.0062 0.0062 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 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443-0.4082 ( 19955 PWs) bands (ev): -82.1888 -82.1888 -82.1880 -82.1880 -62.3463 -62.3463 -62.3437 -62.3437 -62.3427 -62.3427 -62.3425 -62.3425 -47.8816 -47.8816 -47.8813 -47.8813 -46.1491 -46.1491 -46.1489 -46.1489 -46.1487 -46.1487 -46.1484 -46.1484 -34.4076 -34.4076 -34.4061 -34.4061 -34.4035 -34.4035 -34.3983 -34.3983 -33.4716 -33.4716 -33.4659 -33.4659 -33.4605 -33.4605 -33.4556 -33.4556 -33.3769 -33.3769 -33.3746 -33.3746 -33.3718 -33.3718 -33.3695 -33.3695 -4.7851 -4.7851 -4.1051 -4.1051 -3.9052 -3.9052 -3.5801 -3.5801 -3.5688 -3.5688 -3.4892 -3.4892 -3.4426 -3.4426 -3.3708 -3.3708 3.2956 3.2956 3.7397 3.7397 3.7740 3.7740 4.0171 4.0171 4.1547 4.1547 4.3898 4.3898 4.3980 4.3980 4.7782 4.7782 5.0755 5.0755 5.2114 5.2114 5.3588 5.3588 5.5412 5.5412 5.5503 5.5503 5.5964 5.5964 5.7167 5.7167 5.8422 5.8422 5.8620 5.8620 5.8661 5.8661 6.2095 6.2095 6.4807 6.4807 6.6068 6.6068 6.9324 6.9324 6.9907 6.9907 7.2371 7.2371 8.2010 8.2010 8.3466 8.3466 8.3771 8.3771 8.4551 8.4551 8.4623 8.4623 8.5190 8.5190 8.6219 8.6219 8.7184 8.7184 8.8772 8.8772 8.9289 8.9289 8.9813 8.9813 9.0762 9.0762 9.1671 9.1671 9.3346 9.3346 9.3927 9.3927 9.5318 9.5318 9.5571 9.5571 9.5756 9.5756 9.6183 9.6183 9.6586 9.6586 9.8275 9.8275 10.1372 10.1372 11.1937 11.1937 11.2005 11.2005 11.2195 11.2195 11.2225 11.2225 11.3540 11.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0069 0.0069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887 0.2041 ( 19896 PWs) bands (ev): -82.1885 -82.1885 -82.1876 -82.1876 -62.3450 -62.3450 -62.3427 -62.3427 -62.3415 -62.3415 -62.3415 -62.3415 -47.8815 -47.8815 -47.8812 -47.8812 -46.1491 -46.1491 -46.1488 -46.1488 -46.1486 -46.1486 -46.1483 -46.1483 -34.4074 -34.4074 -34.4056 -34.4056 -34.4036 -34.4036 -34.3981 -34.3981 -33.4717 -33.4717 -33.4631 -33.4631 -33.4630 -33.4630 -33.4549 -33.4549 -33.3769 -33.3769 -33.3730 -33.3730 -33.3729 -33.3729 -33.3691 -33.3691 -4.7225 -4.7225 -4.3372 -4.3372 -3.6054 -3.6054 -3.5746 -3.5746 -3.5699 -3.5699 -3.5328 -3.5328 -3.4517 -3.4517 -3.4508 -3.4508 3.3614 3.3614 3.6582 3.6582 3.8393 3.8393 3.8414 3.8414 4.3444 4.3444 4.3830 4.3830 4.3913 4.3913 4.9603 4.9603 4.9653 4.9653 5.0674 5.0674 5.5424 5.5424 5.5431 5.5431 5.5587 5.5587 5.6938 5.6938 5.7562 5.7562 5.7774 5.7774 5.8181 5.8181 5.8208 5.8208 5.8511 5.8511 6.3486 6.3486 6.3748 6.3748 7.2155 7.2155 7.2288 7.2288 7.3164 7.3164 8.0633 8.0633 8.3501 8.3501 8.3717 8.3717 8.5417 8.5417 8.5492 8.5492 8.5579 8.5579 8.6560 8.6560 8.6747 8.6747 8.8734 8.8734 8.9113 8.9113 9.1554 9.1554 9.2103 9.2103 9.3210 9.3210 9.3274 9.3274 9.3506 9.3506 9.4004 9.4004 9.4251 9.4251 9.6670 9.6670 9.6820 9.6820 9.6893 9.6893 9.7136 9.7136 9.8910 9.8910 11.1526 11.1526 11.1989 11.1989 11.2888 11.2888 11.2929 11.2929 11.2934 11.2934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9846 0.9846 0.0185 0.0185 0.0116 0.0116 0.0021 0.0021 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 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887 0.5103 ( 19916 PWs) bands (ev): -82.1886 -82.1886 -82.1877 -82.1877 -62.3454 -62.3454 -62.3428 -62.3428 -62.3423 -62.3423 -62.3417 -62.3417 -47.8815 -47.8815 -47.8812 -47.8812 -46.1491 -46.1491 -46.1488 -46.1488 -46.1486 -46.1486 -46.1484 -46.1484 -34.4072 -34.4072 -34.4061 -34.4061 -34.4027 -34.4027 -34.3990 -34.3990 -33.4708 -33.4708 -33.4654 -33.4654 -33.4609 -33.4609 -33.4560 -33.4560 -33.3766 -33.3766 -33.3742 -33.3742 -33.3720 -33.3720 -33.3696 -33.3696 -4.6609 -4.6609 -4.2233 -4.2233 -3.8804 -3.8804 -3.6535 -3.6535 -3.6496 -3.6496 -3.4546 -3.4546 -3.3949 -3.3949 -3.3759 -3.3759 3.4924 3.4924 3.7918 3.7918 3.9782 3.9782 4.0354 4.0354 4.2511 4.2511 4.5391 4.5391 4.5436 4.5436 4.6405 4.6405 5.0012 5.0012 5.0776 5.0776 5.2677 5.2678 5.4888 5.4888 5.5196 5.5196 5.6099 5.6099 5.6212 5.6212 5.7523 5.7523 5.8595 5.8595 5.8834 5.8834 6.0891 6.0891 6.2180 6.2180 6.7652 6.7652 6.8355 6.8355 6.8730 6.8730 7.3326 7.3326 8.1565 8.1565 8.2869 8.2869 8.3522 8.3522 8.4441 8.4441 8.4853 8.4853 8.5460 8.5460 8.6782 8.6782 8.7482 8.7482 8.8401 8.8401 8.9483 8.9483 8.9781 8.9781 9.0007 9.0007 9.2643 9.2643 9.2820 9.2820 9.3359 9.3359 9.3891 9.3891 9.5558 9.5558 9.6201 9.6201 9.6715 9.6715 9.8214 9.8214 10.0009 10.0009 10.0961 10.0961 10.9292 10.9292 10.9952 10.9952 11.0086 11.0086 11.2968 11.2968 11.3947 11.3947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5478 0.5478 0.2483 0.2483 0.0062 0.0062 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 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887-0.4082 ( 19902 PWs) bands (ev): -82.1885 -82.1885 -82.1877 -82.1877 -62.3429 -62.3429 -62.3428 -62.3428 -62.3427 -62.3427 -62.3427 -62.3427 -47.8815 -47.8815 -47.8812 -47.8812 -46.1491 -46.1491 -46.1488 -46.1488 -46.1486 -46.1486 -46.1483 -46.1483 -34.4067 -34.4067 -34.4067 -34.4067 -34.4007 -34.4007 -34.4007 -34.4007 -33.4682 -33.4682 -33.4681 -33.4681 -33.4583 -33.4583 -33.4582 -33.4582 -33.3752 -33.3752 -33.3752 -33.3752 -33.3709 -33.3709 -33.3709 -33.3709 -4.4268 -4.4268 -4.4268 -4.4268 -3.7169 -3.7169 -3.7169 -3.7169 -3.6974 -3.6974 -3.6974 -3.6974 -3.3302 -3.3302 -3.3302 -3.3302 3.7924 3.7924 3.7924 3.7924 4.1699 4.1699 4.1699 4.1699 4.2859 4.2859 4.2860 4.2860 4.9667 4.9667 4.9667 4.9667 5.0086 5.0086 5.0086 5.0086 5.1728 5.1728 5.1728 5.1728 5.3186 5.3186 5.3186 5.3186 5.7358 5.7358 5.7358 5.7358 5.8868 5.8868 5.8868 5.8868 6.0207 6.0207 6.0207 6.0207 6.4704 6.4704 6.4705 6.4705 7.4399 7.4399 7.4399 7.4399 8.2305 8.2305 8.2305 8.2305 8.3297 8.3297 8.3297 8.3297 8.5240 8.5240 8.5240 8.5240 8.5606 8.5606 8.5606 8.5606 8.8337 8.8337 8.8337 8.8337 8.9507 8.9507 8.9507 8.9507 9.2339 9.2339 9.2340 9.2340 9.3763 9.3763 9.3763 9.3763 9.6728 9.6728 9.6728 9.6728 9.9036 9.9036 9.9036 9.9036 10.0846 10.0846 10.0846 10.0846 10.7342 10.7342 10.7342 10.7342 10.8242 10.8242 10.8242 10.8242 11.6156 11.6156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9186 0.9186 0.9184 0.9184 0.0003 0.0003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.5774 0.1021 ( 19916 PWs) bands (ev): -82.1886 -82.1886 -82.1877 -82.1877 -62.3454 -62.3454 -62.3428 -62.3428 -62.3423 -62.3423 -62.3418 -62.3418 -47.8815 -47.8815 -47.8812 -47.8812 -46.1491 -46.1491 -46.1488 -46.1488 -46.1486 -46.1486 -46.1484 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10.9292 10.9292 10.9952 10.9952 11.0086 11.0086 11.2968 11.2968 11.3947 11.3947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5478 0.5478 0.2483 0.2483 0.0062 0.0062 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 0.0000 0.0000 0.0000 0.0000 k =-0.7500 0.1443 0.1021 ( 19916 PWs) bands (ev): -82.1886 -82.1886 -82.1877 -82.1877 -62.3454 -62.3454 -62.3428 -62.3428 -62.3423 -62.3423 -62.3418 -62.3418 -47.8815 -47.8815 -47.8812 -47.8812 -46.1491 -46.1491 -46.1488 -46.1488 -46.1486 -46.1486 -46.1484 -46.1484 -34.4072 -34.4072 -34.4060 -34.4060 -34.4027 -34.4027 -34.3990 -34.3990 -33.4707 -33.4707 -33.4654 -33.4654 -33.4609 -33.4609 -33.4560 -33.4560 -33.3766 -33.3766 -33.3742 -33.3742 -33.3720 -33.3720 -33.3696 -33.3696 -4.6609 -4.6609 -4.2234 -4.2234 -3.8804 -3.8804 -3.6535 -3.6535 -3.6496 -3.6496 -3.4546 -3.4546 -3.3949 -3.3949 -3.3759 -3.3759 3.4924 3.4924 3.7918 3.7918 3.9782 3.9782 4.0354 4.0354 4.2511 4.2511 4.5391 4.5391 4.5436 4.5436 4.6405 4.6405 5.0012 5.0012 5.0776 5.0776 5.2677 5.2677 5.4888 5.4888 5.5196 5.5196 5.6099 5.6099 5.6212 5.6212 5.7523 5.7523 5.8595 5.8595 5.8834 5.8834 6.0891 6.0891 6.2180 6.2180 6.7652 6.7652 6.8355 6.8355 6.8730 6.8730 7.3326 7.3326 8.1565 8.1565 8.2869 8.2869 8.3522 8.3522 8.4441 8.4441 8.4853 8.4853 8.5460 8.5460 8.6782 8.6782 8.7482 8.7482 8.8401 8.8401 8.9483 8.9483 8.9781 8.9781 9.0007 9.0007 9.2643 9.2643 9.2820 9.2820 9.3359 9.3359 9.3891 9.3891 9.5558 9.5558 9.6201 9.6201 9.6715 9.6715 9.8214 9.8214 10.0009 10.0009 10.0961 10.0961 10.9292 10.9292 10.9952 10.9952 11.0086 11.0086 11.2968 11.2968 11.3949 11.3950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5477 0.5477 0.2484 0.2483 0.0062 0.0062 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 0.0000 0.0000 0.0000 0.0000 k =-0.7500 0.1443 0.4082 ( 19955 PWs) bands (ev): -82.1888 -82.1888 -82.1880 -82.1880 -62.3463 -62.3463 -62.3437 -62.3437 -62.3426 -62.3426 -62.3425 -62.3425 -47.8816 -47.8816 -47.8813 -47.8813 -46.1491 -46.1491 -46.1489 -46.1489 -46.1487 -46.1487 -46.1484 -46.1484 -34.4075 -34.4075 -34.4060 -34.4060 -34.4036 -34.4036 -34.3983 -34.3983 -33.4716 -33.4716 -33.4659 -33.4659 -33.4605 -33.4605 -33.4556 -33.4556 -33.3769 -33.3769 -33.3746 -33.3746 -33.3718 -33.3718 -33.3695 -33.3695 -4.7851 -4.7851 -4.1051 -4.1051 -3.9052 -3.9052 -3.5802 -3.5802 -3.5687 -3.5687 -3.4892 -3.4892 -3.4426 -3.4426 -3.3708 -3.3708 3.2956 3.2956 3.7397 3.7397 3.7740 3.7740 4.0171 4.0171 4.1548 4.1548 4.3898 4.3898 4.3979 4.3979 4.7782 4.7782 5.0755 5.0755 5.2114 5.2114 5.3588 5.3588 5.5412 5.5412 5.5502 5.5502 5.5964 5.5964 5.7167 5.7167 5.8422 5.8422 5.8620 5.8620 5.8661 5.8661 6.2095 6.2095 6.4807 6.4807 6.6068 6.6068 6.9324 6.9324 6.9907 6.9907 7.2371 7.2371 8.2010 8.2010 8.3466 8.3466 8.3771 8.3771 8.4551 8.4551 8.4623 8.4623 8.5190 8.5190 8.6219 8.6219 8.7184 8.7184 8.8772 8.8772 8.9288 8.9289 8.9813 8.9813 9.0762 9.0762 9.1671 9.1671 9.3346 9.3346 9.3927 9.3927 9.5318 9.5318 9.5571 9.5571 9.5756 9.5756 9.6183 9.6183 9.6586 9.6586 9.8275 9.8275 10.1372 10.1372 11.1937 11.1937 11.2005 11.2005 11.2195 11.2195 11.2225 11.2225 11.3541 11.3541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0069 0.0069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.7500 0.1443-0.2041 ( 19908 PWs) bands (ev): -82.1885 -82.1885 -82.1877 -82.1877 -62.3440 -62.3440 -62.3440 -62.3440 -62.3418 -62.3418 -62.3418 -62.3418 -47.8815 -47.8815 -47.8812 -47.8812 -46.1491 -46.1491 -46.1488 -46.1488 -46.1486 -46.1486 -46.1484 -46.1484 -34.4069 -34.4069 -34.4061 -34.4061 -34.4013 -34.4013 -34.4005 -34.4005 -33.4701 -33.4701 -33.4643 -33.4643 -33.4621 -33.4621 -33.4563 -33.4563 -33.3764 -33.3764 -33.3731 -33.3731 -33.3730 -33.3730 -33.3698 -33.3698 -4.3906 -4.3906 -4.3905 -4.3905 -3.9300 -3.9300 -3.9286 -3.9286 -3.4332 -3.4332 -3.4290 -3.4290 -3.4190 -3.4190 -3.4165 -3.4165 3.8638 3.8638 3.8641 3.8641 4.0320 4.0320 4.0353 4.0353 4.5529 4.5529 4.5565 4.5565 4.7297 4.7297 4.7518 4.7518 4.7592 4.7592 4.7639 4.7640 5.1966 5.1966 5.1993 5.1994 5.4436 5.4436 5.4616 5.4616 5.7494 5.7495 5.7512 5.7512 5.7912 5.7912 5.7986 5.7986 6.2494 6.2494 6.2703 6.2703 6.8140 6.8140 6.8399 6.8399 6.8538 6.8538 6.8707 6.8707 8.2008 8.2008 8.2416 8.2417 8.4132 8.4133 8.4554 8.4554 8.4782 8.4782 8.4804 8.4804 8.6133 8.6133 8.6598 8.6598 8.9266 8.9266 8.9698 8.9699 9.0729 9.0729 9.0931 9.0931 9.1325 9.1325 9.1442 9.1442 9.3452 9.3452 9.3704 9.3704 9.6490 9.6490 9.6561 9.6561 9.8678 9.8678 9.8833 9.8833 10.0392 10.0392 10.0507 10.0507 10.8659 10.8659 10.8802 10.8802 11.0529 11.0530 11.0643 11.0643 11.3540 11.3541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.9999 0.0032 0.0032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.2669 ev ! total energy = -1415.01915816 Ry Harris-Foulkes estimate = -1415.01915817 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -864.88034117 Ry hartree contribution = 479.99755703 Ry xc contribution = -177.28951823 Ry ewald contribution = -852.84576638 Ry smearing contrib. (-TS) = -0.00108941 Ry convergence has been achieved in 34 iterations Writing output data file Cr2CoS4.save init_run : 10.70s CPU 10.92s WALL ( 1 calls) electrons : 975.21s CPU 982.08s WALL ( 1 calls) Called by init_run: wfcinit : 10.31s CPU 10.48s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 822.32s CPU 828.13s WALL ( 34 calls) sum_band : 147.15s CPU 148.15s WALL ( 34 calls) v_of_rho : 0.39s CPU 0.38s WALL ( 35 calls) v_h : 0.03s CPU 0.03s WALL ( 35 calls) v_xc : 0.36s CPU 0.35s WALL ( 35 calls) newd : 5.17s CPU 5.18s WALL ( 35 calls) mix_rho : 0.28s CPU 0.28s WALL ( 34 calls) Called by c_bands: init_us_2 : 2.13s CPU 2.22s WALL ( 1656 calls) cegterg : 789.03s CPU 794.50s WALL ( 816 calls) Called by sum_band: sum_band:bec : 8.54s CPU 8.52s WALL ( 816 calls) addusdens : 1.06s CPU 1.05s WALL ( 34 calls) Called by *egterg: h_psi : 578.30s CPU 583.77s WALL ( 2503 calls) s_psi : 41.90s CPU 41.82s WALL ( 2503 calls) g_psi : 0.66s CPU 0.59s WALL ( 1663 calls) cdiaghg : 99.08s CPU 99.28s WALL ( 2479 calls) cegterg:over : 26.21s CPU 26.23s WALL ( 1663 calls) cegterg:upda : 18.26s CPU 18.32s WALL ( 1663 calls) cegterg:last : 11.48s CPU 11.45s WALL ( 838 calls) cdiaghg:chol : 4.47s CPU 4.52s WALL ( 2479 calls) cdiaghg:inve : 3.54s CPU 3.63s WALL ( 2479 calls) cdiaghg:para : 7.32s CPU 7.29s WALL ( 4958 calls) Called by h_psi: h_psi:vloc : 489.20s CPU 494.60s WALL ( 2503 calls) h_psi:vnl : 87.58s CPU 87.66s WALL ( 2503 calls) add_vuspsi : 45.33s CPU 45.54s WALL ( 2503 calls) General routines calbec : 60.79s CPU 60.73s WALL ( 3319 calls) fft : 0.57s CPU 0.59s WALL ( 661 calls) fftw : 581.09s CPU 586.60s WALL ( 1472000 calls) Parallel routines fft_scatter : 276.18s CPU 279.47s WALL ( 1472661 calls) PWSCF : 16m41.62s CPU 16m51.95s WALL This run was terminated on: 12:15:25 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=