Program PWSCF v.5.4.0 starts on 22Mar2017 at 5:56:55 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 42 26 7 2295 1108 162 Max 43 27 8 2304 1123 168 Sum 3073 1895 529 165621 80289 11779 bravais-lattice index = 14 lattice parameter (alat) = 12.7613 a.u. unit-cell volume = 1681.4893 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 5 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 50.0000 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)= 12.761320 celldm(2)= 0.733008 celldm(3)= 1.149600 celldm(4)= 0.279387 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.733008 0.000000 ) a(3) = ( 0.000000 0.321184 1.103822 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.364242 -0.396959 ) b(3) = ( 0.000000 0.000000 0.905943 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 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. # 5 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) K 9.00 39.09830 K( 1.00) Te 6.00 127.60000 Te( 1.00) F 7.00 18.99840 F( 1.00) No symmetry found (note: 1 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 ) 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= 23 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3019812), wk = 0.0444444 k( 3) = ( 0.0000000 0.2728485 -0.0793919), wk = 0.0444444 k( 4) = ( 0.0000000 0.2728485 0.2225893), wk = 0.0444444 k( 5) = ( 0.0000000 0.2728485 -0.3813731), wk = 0.0444444 k( 6) = ( 0.0000000 0.5456970 -0.1587838), wk = 0.0444444 k( 7) = ( 0.0000000 0.5456970 0.1431974), wk = 0.0444444 k( 8) = ( 0.0000000 0.5456970 -0.4607649), wk = 0.0444444 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 -0.0000000 0.3019812), wk = 0.0444444 k( 11) = ( 0.3333333 0.2728485 -0.0793919), wk = 0.0444444 k( 12) = ( 0.3333333 0.2728485 0.2225893), wk = 0.0444444 k( 13) = ( 0.3333333 0.2728485 -0.3813731), wk = 0.0444444 k( 14) = ( 0.3333333 0.5456970 -0.1587838), wk = 0.0444444 k( 15) = ( 0.3333333 0.5456970 0.1431974), wk = 0.0444444 k( 16) = ( 0.3333333 0.5456970 -0.4607649), wk = 0.0444444 k( 17) = ( 0.3333333 -0.0000000 -0.3019812), wk = 0.0444444 k( 18) = ( 0.3333333 -0.2728485 0.0793919), wk = 0.0444444 k( 19) = ( 0.3333333 -0.2728485 -0.2225893), wk = 0.0444444 k( 20) = ( 0.3333333 -0.2728485 0.3813731), wk = 0.0444444 k( 21) = ( 0.3333333 -0.5456970 0.1587838), wk = 0.0444444 k( 22) = ( 0.3333333 -0.5456970 -0.1431974), wk = 0.0444444 k( 23) = ( 0.3333333 -0.5456970 0.4607649), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0444444 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0444444 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0444444 k( 11) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0444444 k( 12) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0444444 k( 13) = ( 0.3333333 0.2000000 -0.3333333), wk = 0.0444444 k( 14) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0444444 k( 15) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0444444 k( 16) = ( 0.3333333 0.4000000 -0.3333333), wk = 0.0444444 k( 17) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0444444 k( 18) = ( 0.3333333 -0.2000000 -0.0000000), wk = 0.0444444 k( 19) = ( 0.3333333 -0.2000000 -0.3333333), wk = 0.0444444 k( 20) = ( 0.3333333 -0.2000000 0.3333333), wk = 0.0444444 k( 21) = ( 0.3333333 -0.4000000 -0.0000000), wk = 0.0444444 k( 22) = ( 0.3333333 -0.4000000 -0.3333333), wk = 0.0444444 k( 23) = ( 0.3333333 -0.4000000 0.3333333), wk = 0.0444444 Dense grid: 165621 G-vectors FFT dimensions: ( 75, 54, 90) Smooth grid: 80289 G-vectors FFT dimensions: ( 60, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 296, 120) NL pseudopotentials 0.63 Mb ( 148, 280) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2303) G-vector shells 0.02 Mb ( 2303) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.17 Mb ( 296, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.03 Mb ( 280, 2, 120) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 99.96188, renormalised to 100.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 9.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 23.4 secs total energy = -630.78078531 Ry Harris-Foulkes estimate = -633.01280569 Ry estimated scf accuracy < 2.93147958 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.0 total cpu time spent up to now is 38.6 secs total energy = -631.26523794 Ry Harris-Foulkes estimate = -633.27823602 Ry estimated scf accuracy < 4.36645412 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.0 total cpu time spent up to now is 51.7 secs total energy = -632.17733243 Ry Harris-Foulkes estimate = -632.21871757 Ry estimated scf accuracy < 0.08883952 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-05, avg # of iterations = 4.4 total cpu time spent up to now is 67.1 secs total energy = -632.19634998 Ry Harris-Foulkes estimate = -632.20624503 Ry estimated scf accuracy < 0.02402356 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-05, avg # of iterations = 2.9 total cpu time spent up to now is 79.9 secs total energy = -632.20097635 Ry Harris-Foulkes estimate = -632.20165522 Ry estimated scf accuracy < 0.00135671 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.36E-06, avg # of iterations = 7.7 total cpu time spent up to now is 97.9 secs total energy = -632.20124872 Ry Harris-Foulkes estimate = -632.20140937 Ry estimated scf accuracy < 0.00033156 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 109.5 secs total energy = -632.20132399 Ry Harris-Foulkes estimate = -632.20134237 Ry estimated scf accuracy < 0.00004434 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-08, avg # of iterations = 2.7 total cpu time spent up to now is 121.3 secs total energy = -632.20133275 Ry Harris-Foulkes estimate = -632.20133291 Ry estimated scf accuracy < 0.00000101 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 135.5 secs total energy = -632.20133305 Ry Harris-Foulkes estimate = -632.20133345 Ry estimated scf accuracy < 0.00000096 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-10, avg # of iterations = 3.0 total cpu time spent up to now is 147.6 secs total energy = -632.20133325 Ry Harris-Foulkes estimate = -632.20133326 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-11, avg # of iterations = 2.9 total cpu time spent up to now is 160.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10047 PWs) bands (ev): -25.1753 -25.1753 -25.1716 -25.1716 -21.1069 -21.1069 -21.0776 -21.0776 -20.3041 -20.3041 -20.2927 -20.2927 -19.6773 -19.6773 -19.6704 -19.6704 -18.9298 -18.9298 -18.9163 -18.9163 -16.2745 -16.2745 -16.2528 -16.2528 -8.9527 -8.9527 -8.9213 -8.9213 -8.7484 -8.7484 -8.7074 -8.7074 -8.5917 -8.5917 -8.5871 -8.5871 -8.4210 -8.4210 -8.4029 -8.4029 -4.4481 -4.4481 -4.3920 -4.3920 -3.5778 -3.5778 -3.5093 -3.5093 -3.3216 -3.3216 -3.2648 -3.2648 -2.1402 -2.1402 -1.9190 -1.9190 -1.7721 -1.7721 -1.7367 -1.7367 -1.6199 -1.6199 -1.4090 -1.4090 -1.3092 -1.3092 -1.1540 -1.1540 -1.0488 -1.0488 -0.9375 -0.9375 -0.8216 -0.8216 -0.8145 -0.8145 -0.5532 -0.5532 -0.4975 -0.4975 -0.2868 -0.2868 -0.2000 -0.2000 0.1270 0.1270 0.1489 0.1489 0.3021 0.3021 0.3682 0.3682 0.8332 0.8332 1.0344 1.0344 1.2253 1.2253 1.2426 1.2426 6.7648 6.7648 6.8811 6.8811 7.4099 7.4099 7.7665 7.7665 8.1041 8.1041 8.2238 8.2238 8.7218 8.7218 9.9584 9.9584 10.6139 10.6139 11.4712 11.4712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3020 ( 10082 PWs) bands (ev): -25.1745 -25.1745 -25.1723 -25.1723 -21.1108 -21.1107 -21.0744 -21.0743 -20.3092 -20.3089 -20.2883 -20.2881 -19.6764 -19.6761 -19.6713 -19.6710 -18.9272 -18.9270 -18.9192 -18.9191 -16.2705 -16.2704 -16.2542 -16.2542 -8.9654 -8.9557 -8.9265 -8.9157 -8.7565 -8.7391 -8.7314 -8.7093 -8.6150 -8.6113 -8.5930 -8.5877 -8.4600 -8.4544 -8.3325 -8.3264 -4.4500 -4.4467 -4.3874 -4.3817 -3.6223 -3.6125 -3.5031 -3.4920 -3.3486 -3.3374 -3.2280 -3.2120 -2.1740 -2.1713 -1.8664 -1.8628 -1.7757 -1.7699 -1.7052 -1.7022 -1.5500 -1.5434 -1.4491 -1.4442 -1.2765 -1.2665 -1.1984 -1.1875 -1.0561 -1.0487 -0.9416 -0.9347 -0.8428 -0.8386 -0.8188 -0.8160 -0.5895 -0.5856 -0.4808 -0.4779 -0.3042 -0.3023 -0.1844 -0.1824 0.0874 0.0964 0.1200 0.1283 0.2670 0.2708 0.2809 0.2876 0.9972 1.0009 1.0812 1.0836 1.1830 1.1861 1.2171 1.2207 6.3780 6.4032 6.9578 7.0411 7.4170 7.4994 7.7026 7.7634 8.1253 8.1307 8.3279 8.3647 9.0606 9.1241 9.8986 9.9146 10.4381 10.4605 11.2069 11.2329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2728-0.0794 ( 10028 PWs) bands (ev): -25.1741 -25.1741 -25.1711 -25.1711 -21.0983 -21.0978 -21.0731 -21.0727 -20.3002 -20.2996 -20.2908 -20.2894 -19.6757 -19.6754 -19.6693 -19.6687 -18.9347 -18.9346 -18.9226 -18.9222 -16.3038 -16.3032 -16.2844 -16.2839 -8.9957 -8.9815 -8.9393 -8.9161 -8.7675 -8.7487 -8.7455 -8.6948 -8.6179 -8.6008 -8.5885 -8.5823 -8.3352 -8.3266 -8.3038 -8.2896 -4.4096 -4.3946 -4.3477 -4.3242 -3.6852 -3.6072 -3.5571 -3.4822 -3.3834 -3.3608 -3.3121 -3.2718 -2.1705 -2.1637 -1.9310 -1.9282 -1.8639 -1.8613 -1.6921 -1.6905 -1.5173 -1.5105 -1.3945 -1.3879 -1.3400 -1.3303 -1.1542 -1.1501 -1.0510 -1.0487 -0.9450 -0.9391 -0.9046 -0.8978 -0.8712 -0.8480 -0.6045 -0.5924 -0.5063 -0.5029 -0.2696 -0.2688 -0.1630 -0.1617 0.0904 0.0963 0.1194 0.1254 0.2692 0.2750 0.3310 0.3353 0.9429 0.9532 1.1235 1.1247 1.1933 1.1979 1.3268 1.3281 6.7869 6.8947 6.9845 7.0402 7.3168 7.4333 7.5517 7.6456 7.8022 7.9820 8.2074 8.2716 9.0632 9.1590 10.0100 10.0195 10.7398 10.7490 11.5321 11.5483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2728 0.2226 ( 10040 PWs) bands (ev): -25.1738 -25.1738 -25.1715 -25.1715 -21.1025 -21.1019 -21.0687 -21.0684 -20.3033 -20.3022 -20.2881 -20.2871 -19.6754 -19.6751 -19.6691 -19.6687 -18.9362 -18.9358 -18.9213 -18.9211 -16.3036 -16.3031 -16.2851 -16.2846 -8.9672 -8.9563 -8.9533 -8.9353 -8.7597 -8.7519 -8.7271 -8.7148 -8.6066 -8.6020 -8.5919 -8.5824 -8.3647 -8.3606 -8.2795 -8.2712 -4.4477 -4.4093 -4.3547 -4.3191 -3.7005 -3.6300 -3.5511 -3.4776 -3.3921 -3.3520 -3.2815 -3.1969 -2.2207 -2.2138 -1.8842 -1.8812 -1.8402 -1.8368 -1.7281 -1.7235 -1.5765 -1.5643 -1.3521 -1.3462 -1.3313 -1.3249 -1.1285 -1.1169 -1.0447 -1.0360 -0.9767 -0.9693 -0.9520 -0.9371 -0.8766 -0.8584 -0.6000 -0.5915 -0.5179 -0.5133 -0.2751 -0.2733 -0.1326 -0.1324 0.0905 0.0950 0.1559 0.1592 0.2829 0.2901 0.3003 0.3059 0.9505 0.9557 1.1510 1.1553 1.2166 1.2197 1.3065 1.3092 6.6697 6.6791 6.8946 7.1692 7.2776 7.3846 7.5327 7.7215 7.8958 8.0065 8.2848 8.3112 9.2287 9.2731 10.0584 10.0743 10.8055 10.8439 11.1736 11.2052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2728-0.3814 ( 10051 PWs) bands (ev): -25.1733 -25.1733 -25.1719 -25.1719 -21.1023 -21.1019 -21.0696 -21.0690 -20.3052 -20.3042 -20.2863 -20.2852 -19.6747 -19.6745 -19.6699 -19.6695 -18.9313 -18.9309 -18.9260 -18.9259 -16.3000 -16.2994 -16.2859 -16.2854 -9.0010 -8.9900 -8.9459 -8.9159 -8.7652 -8.7578 -8.7526 -8.6994 -8.6283 -8.6157 -8.5899 -8.5840 -8.3574 -8.3454 -8.2546 -8.2391 -4.4444 -4.3934 -4.3438 -4.3178 -3.7221 -3.6158 -3.5326 -3.5052 -3.3925 -3.3558 -3.2955 -3.2015 -2.1998 -2.1934 -1.8737 -1.8708 -1.8342 -1.8302 -1.7096 -1.7061 -1.5180 -1.5063 -1.3660 -1.3578 -1.3012 -1.2986 -1.1487 -1.1425 -1.0925 -1.0890 -0.9652 -0.9604 -0.9282 -0.9177 -0.8704 -0.8488 -0.6140 -0.6033 -0.4997 -0.4954 -0.2438 -0.2413 -0.1959 -0.1945 0.0687 0.0725 0.1104 0.1179 0.2191 0.2231 0.2815 0.2898 1.0656 1.0710 1.1365 1.1434 1.2094 1.2159 1.2932 1.2952 6.5728 6.6108 6.9276 7.1317 7.3530 7.3899 7.5694 7.7426 7.8843 8.0468 8.1900 8.3026 9.4558 9.5273 9.9392 9.9472 10.3874 10.4007 11.3934 11.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5457-0.1588 ( 10035 PWs) bands (ev): -25.1722 -25.1722 -25.1705 -25.1704 -21.0833 -21.0830 -21.0658 -21.0655 -20.2935 -20.2930 -20.2860 -20.2852 -19.6719 -19.6717 -19.6679 -19.6676 -18.9406 -18.9405 -18.9342 -18.9339 -16.3500 -16.3497 -16.3348 -16.3345 -9.0348 -9.0285 -8.9483 -8.9375 -8.7779 -8.7679 -8.7419 -8.7208 -8.6265 -8.6199 -8.5859 -8.5832 -8.1943 -8.1909 -8.1537 -8.1470 -4.2837 -4.2783 -4.2296 -4.2096 -3.7675 -3.6879 -3.6073 -3.5276 -3.4734 -3.4522 -3.4106 -3.3752 -2.2216 -2.2129 -2.0348 -2.0337 -1.8130 -1.8082 -1.7308 -1.7263 -1.5341 -1.5230 -1.3594 -1.3534 -1.2343 -1.2282 -1.1481 -1.1433 -1.0934 -1.0900 -1.0418 -1.0334 -0.9331 -0.9270 -0.8930 -0.8855 -0.6164 -0.6069 -0.5566 -0.5527 -0.2302 -0.2295 -0.1422 -0.1417 0.0930 0.0977 0.1134 0.1139 0.2195 0.2255 0.2913 0.2943 1.0436 1.0471 1.2270 1.2294 1.3022 1.3065 1.3713 1.3721 6.7546 6.7761 7.0192 7.1175 7.3568 7.4156 7.6213 7.7114 7.8128 7.8450 8.2245 8.2565 9.4376 9.4683 9.9925 10.0009 11.2063 11.2298 11.3536 11.3551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5457 0.1432 ( 10025 PWs) bands (ev): -25.1720 -25.1720 -25.1707 -25.1707 -21.0876 -21.0871 -21.0609 -21.0607 -20.2913 -20.2909 -20.2885 -20.2877 -19.6720 -19.6718 -19.6671 -19.6668 -18.9466 -18.9465 -18.9286 -18.9284 -16.3521 -16.3517 -16.3356 -16.3353 -9.0066 -8.9887 -8.9593 -8.9461 -8.7694 -8.7497 -8.7360 -8.7304 -8.6072 -8.5997 -8.5909 -8.5882 -8.2222 -8.2153 -8.1658 -8.1627 -4.3245 -4.2786 -4.2342 -4.2220 -3.7483 -3.7214 -3.6265 -3.5315 -3.4858 -3.4556 -3.3666 -3.3109 -2.2810 -2.2735 -2.0128 -2.0125 -1.8012 -1.7939 -1.7445 -1.7380 -1.5437 -1.5330 -1.3816 -1.3746 -1.2586 -1.2512 -1.1467 -1.1411 -1.0917 -1.0835 -1.0391 -1.0337 -0.9843 -0.9704 -0.8896 -0.8813 -0.6010 -0.5933 -0.5508 -0.5493 -0.2036 -0.2027 -0.1257 -0.1247 0.0828 0.0849 0.1588 0.1640 0.2708 0.2767 0.3003 0.3044 1.0536 1.0578 1.2226 1.2264 1.2964 1.2995 1.3634 1.3651 6.7274 6.7473 7.0218 7.1307 7.3117 7.3712 7.6168 7.7197 7.8094 7.8207 8.3058 8.3430 9.4355 9.4500 9.9730 9.9797 11.1750 11.2030 11.4204 11.4599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5457-0.4608 ( 10006 PWs) bands (ev): -25.1715 -25.1715 -25.1711 -25.1711 -21.0876 -21.0874 -21.0612 -21.0608 -20.2950 -20.2944 -20.2849 -20.2841 -19.6719 -19.6717 -19.6674 -19.6671 -18.9442 -18.9439 -18.9308 -18.9308 -16.3500 -16.3497 -16.3359 -16.3356 -9.0240 -9.0060 -8.9622 -8.9343 -8.7694 -8.7571 -8.7533 -8.7175 -8.6195 -8.6145 -8.5887 -8.5824 -8.2167 -8.2068 -8.1524 -8.1405 -4.3311 -4.2799 -4.2380 -4.2299 -3.7781 -3.6918 -3.5871 -3.5544 -3.4732 -3.4399 -3.3676 -3.3295 -2.2470 -2.2400 -2.0144 -2.0127 -1.7977 -1.7909 -1.7586 -1.7550 -1.5575 -1.5474 -1.3537 -1.3449 -1.2367 -1.2323 -1.1396 -1.1345 -1.0876 -1.0812 -1.0352 -1.0285 -0.9754 -0.9646 -0.9146 -0.9108 -0.5973 -0.5904 -0.5635 -0.5593 -0.1937 -0.1905 -0.1510 -0.1490 0.0784 0.0818 0.1505 0.1561 0.2266 0.2293 0.2854 0.2891 1.0862 1.0886 1.2039 1.2095 1.3327 1.3380 1.3527 1.3541 6.7597 6.7801 6.9609 7.1379 7.2481 7.3494 7.5516 7.7861 7.8219 7.8834 8.2399 8.3168 9.5247 9.5514 9.8934 9.9023 11.0392 11.0725 11.4845 11.5051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 10041 PWs) bands (ev): -25.1742 -25.1742 -25.1724 -25.1724 -21.1003 -21.1001 -21.0856 -21.0854 -20.3018 -20.3017 -20.2961 -20.2960 -19.6758 -19.6755 -19.6723 -19.6720 -18.9258 -18.9257 -18.9191 -18.9190 -16.2682 -16.2682 -16.2574 -16.2574 -9.0192 -9.0049 -8.9936 -8.9837 -8.7750 -8.7627 -8.7402 -8.7342 -8.6047 -8.5975 -8.5917 -8.5852 -8.2980 -8.2837 -8.2785 -8.2745 -4.4472 -4.4361 -4.4155 -4.4054 -3.6531 -3.6489 -3.6151 -3.6105 -3.3364 -3.3305 -3.3098 -3.3055 -2.0626 -2.0543 -1.9475 -1.9454 -1.8009 -1.7994 -1.7954 -1.7924 -1.5379 -1.5360 -1.4532 -1.4523 -1.2495 -1.2458 -1.1354 -1.1347 -1.0069 -1.0029 -0.9577 -0.9556 -0.8158 -0.8142 -0.8012 -0.7991 -0.5677 -0.5671 -0.5525 -0.5516 -0.2549 -0.2531 -0.2044 -0.2003 0.1449 0.1504 0.1582 0.1602 0.3192 0.3249 0.3564 0.3611 0.9161 0.9279 1.0066 1.0146 1.2558 1.2648 1.2730 1.2762 6.7612 6.7879 6.8579 6.9111 7.3543 7.3812 7.5166 7.5397 7.9469 8.0141 8.1363 8.1722 9.1910 9.2059 9.7246 9.7293 10.9253 10.9339 11.2147 11.2152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.3020 ( 10046 PWs) bands (ev): -25.1739 -25.1738 -25.1727 -25.1727 -21.1024 -21.1023 -21.0842 -21.0841 -20.3043 -20.3041 -20.2938 -20.2937 -19.6752 -19.6749 -19.6727 -19.6724 -18.9245 -18.9244 -18.9205 -18.9204 -16.2656 -16.2655 -16.2574 -16.2574 -9.0288 -9.0140 -9.0025 -8.9753 -8.7927 -8.7577 -8.7502 -8.7321 -8.6123 -8.6082 -8.5939 -8.5841 -8.3089 -8.2944 -8.2569 -8.2312 -4.4394 -4.4365 -4.4106 -4.4053 -3.6686 -3.6643 -3.6051 -3.5905 -3.3570 -3.3493 -3.3074 -3.2973 -2.0910 -2.0791 -1.9412 -1.9325 -1.8048 -1.7991 -1.7501 -1.7432 -1.4944 -1.4918 -1.4513 -1.4491 -1.1913 -1.1874 -1.1225 -1.1184 -1.0395 -1.0351 -0.9674 -0.9607 -0.8335 -0.8317 -0.7979 -0.7950 -0.5822 -0.5796 -0.5427 -0.5411 -0.2635 -0.2607 -0.2051 -0.2037 0.1213 0.1299 0.1452 0.1492 0.2637 0.2669 0.2784 0.2837 1.0277 1.0353 1.0889 1.0943 1.1966 1.2026 1.2537 1.2560 6.4972 6.5091 6.8208 6.8465 7.4585 7.5005 7.5980 7.6604 7.9940 8.0691 8.1165 8.1922 9.4173 9.4553 9.8114 9.8172 10.7100 10.7434 11.1886 11.2046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2728-0.0794 ( 10062 PWs) bands (ev): -25.1733 -25.1733 -25.1718 -25.1718 -21.0918 -21.0913 -21.0791 -21.0787 -20.2991 -20.2982 -20.2942 -20.2929 -19.6751 -19.6748 -19.6717 -19.6712 -18.9307 -18.9306 -18.9247 -18.9243 -16.2979 -16.2973 -16.2881 -16.2875 -9.0179 -9.0062 -8.9671 -8.9316 -8.7865 -8.7498 -8.7403 -8.7090 -8.6083 -8.6058 -8.5916 -8.5793 -8.3195 -8.3044 -8.2232 -8.2111 -4.4127 -4.4007 -4.3532 -4.3395 -3.7176 -3.6617 -3.6231 -3.5583 -3.4024 -3.3794 -3.3259 -3.2859 -2.1085 -2.0980 -1.9991 -1.9872 -1.8543 -1.8504 -1.7613 -1.7600 -1.4493 -1.4403 -1.4110 -1.3980 -1.2767 -1.2729 -1.1279 -1.1204 -1.0522 -1.0465 -0.9649 -0.9547 -0.8936 -0.8785 -0.8558 -0.8390 -0.6046 -0.5959 -0.5679 -0.5621 -0.2356 -0.2344 -0.1755 -0.1736 0.1241 0.1328 0.1484 0.1535 0.2838 0.2924 0.3202 0.3276 0.9814 0.9916 1.0517 1.0572 1.2785 1.2834 1.3385 1.3406 6.7960 6.8638 6.9319 7.0163 7.3598 7.4521 7.4987 7.5564 7.8129 7.9407 8.0102 8.0767 9.4092 9.4510 9.8283 9.8473 11.0061 11.0194 11.1997 11.2142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2728 0.2226 ( 10037 PWs) bands (ev): -25.1731 -25.1731 -25.1720 -25.1720 -21.0940 -21.0934 -21.0770 -21.0766 -20.3006 -20.2994 -20.2928 -20.2917 -19.6750 -19.6746 -19.6716 -19.6711 -18.9315 -18.9312 -18.9240 -18.9238 -16.2980 -16.2974 -16.2885 -16.2880 -9.0114 -8.9929 -8.9686 -8.9329 -8.7761 -8.7547 -8.7373 -8.7058 -8.6065 -8.6002 -8.5917 -8.5790 -8.3319 -8.3157 -8.2242 -8.2137 -4.4334 -4.4123 -4.3657 -4.3445 -3.7320 -3.6653 -3.6247 -3.5409 -3.4001 -3.3710 -3.3209 -3.2617 -2.1401 -2.1309 -1.9824 -1.9726 -1.8229 -1.8171 -1.7802 -1.7764 -1.5031 -1.4918 -1.4054 -1.3926 -1.2203 -1.2180 -1.1175 -1.1067 -1.0502 -1.0457 -0.9792 -0.9707 -0.9084 -0.8891 -0.8745 -0.8565 -0.6098 -0.6027 -0.5695 -0.5623 -0.2315 -0.2286 -0.1601 -0.1582 0.1267 0.1318 0.1626 0.1673 0.2926 0.2998 0.3030 0.3070 1.0149 1.0191 1.1136 1.1180 1.2498 1.2558 1.2992 1.3092 6.7042 6.7538 6.8656 7.0253 7.3321 7.3986 7.5052 7.6484 7.8611 7.9844 8.0394 8.1213 9.5279 9.5395 9.8983 9.9136 10.9549 10.9757 11.2167 11.2292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2728-0.3814 ( 10044 PWs) bands (ev): -25.1729 -25.1728 -25.1721 -25.1721 -21.0940 -21.0936 -21.0776 -21.0770 -20.3015 -20.3004 -20.2920 -20.2908 -19.6747 -19.6743 -19.6719 -19.6715 -18.9291 -18.9288 -18.9263 -18.9261 -16.2954 -16.2948 -16.2882 -16.2876 -9.0256 -9.0147 -8.9687 -8.9314 -8.7995 -8.7539 -8.7394 -8.7142 -8.6188 -8.6104 -8.5942 -8.5811 -8.3115 -8.2964 -8.2058 -8.1949 -4.4283 -4.4023 -4.3557 -4.3432 -3.7369 -3.6556 -3.6121 -3.5492 -3.4050 -3.3861 -3.3316 -3.2638 -2.1287 -2.1204 -1.9799 -1.9698 -1.8148 -1.8124 -1.7495 -1.7416 -1.4797 -1.4690 -1.4114 -1.3996 -1.2048 -1.2021 -1.1164 -1.1118 -1.0631 -1.0550 -0.9808 -0.9719 -0.8973 -0.8818 -0.8542 -0.8402 -0.6134 -0.6057 -0.5683 -0.5624 -0.2095 -0.2067 -0.1918 -0.1890 0.1088 0.1107 0.1338 0.1406 0.2283 0.2341 0.2605 0.2690 1.0752 1.0827 1.1039 1.1115 1.2536 1.2596 1.3099 1.3108 6.6248 6.6768 6.8370 6.9748 7.4145 7.5181 7.5448 7.6945 7.8732 7.9611 7.9986 8.1088 9.5569 9.6105 9.8249 9.8499 10.7931 10.8226 11.2449 11.2732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5457-0.1588 ( 10033 PWs) bands (ev): -25.1717 -25.1717 -25.1708 -25.1708 -21.0774 -21.0771 -21.0686 -21.0683 -20.2935 -20.2929 -20.2897 -20.2889 -19.6736 -19.6734 -19.6714 -19.6711 -18.9376 -18.9375 -18.9344 -18.9342 -16.3445 -16.3441 -16.3368 -16.3365 -8.9956 -8.9850 -8.9542 -8.8982 -8.7912 -8.7480 -8.7208 -8.6953 -8.6242 -8.6065 -8.5970 -8.5817 -8.2530 -8.2442 -8.1980 -8.1763 -4.2916 -4.2888 -4.2431 -4.2290 -3.7250 -3.6694 -3.6213 -3.5598 -3.5013 -3.4632 -3.4230 -3.3792 -2.1628 -2.1536 -2.0781 -2.0677 -1.8201 -1.8172 -1.7734 -1.7688 -1.4563 -1.4480 -1.3619 -1.3539 -1.2330 -1.2312 -1.1676 -1.1649 -1.0853 -1.0832 -1.0677 -1.0644 -0.9034 -0.8982 -0.8724 -0.8659 -0.6284 -0.6218 -0.6027 -0.5996 -0.2005 -0.1987 -0.1457 -0.1452 0.1226 0.1283 0.1422 0.1472 0.2385 0.2467 0.2749 0.2809 1.0414 1.0504 1.1142 1.1218 1.3793 1.3827 1.4057 1.4066 6.8078 6.8607 6.9292 7.0129 7.3656 7.4182 7.5198 7.6947 7.8840 7.9641 8.0283 8.1312 9.6124 9.6428 9.9038 9.9216 11.0620 11.0745 11.1217 11.1281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5457 0.1432 ( 10008 PWs) bands (ev): -25.1716 -25.1716 -25.1709 -25.1709 -21.0795 -21.0791 -21.0660 -21.0658 -20.2925 -20.2919 -20.2909 -20.2901 -19.6735 -19.6732 -19.6708 -19.6705 -18.9407 -18.9406 -18.9317 -18.9315 -16.3463 -16.3459 -16.3380 -16.3376 -8.9782 -8.9585 -8.9423 -8.9122 -8.7681 -8.7452 -8.7094 -8.6901 -8.6037 -8.5941 -8.5885 -8.5788 -8.2854 -8.2713 -8.2226 -8.2007 -4.3157 -4.2922 -4.2548 -4.2408 -3.7132 -3.6829 -3.6307 -3.5473 -3.4978 -3.4591 -3.4255 -3.3661 -2.2055 -2.1985 -2.0760 -2.0699 -1.8233 -1.8201 -1.7823 -1.7784 -1.4530 -1.4445 -1.3767 -1.3671 -1.2190 -1.2159 -1.1403 -1.1387 -1.1135 -1.1100 -1.0788 -1.0757 -0.9338 -0.9250 -0.8723 -0.8655 -0.6147 -0.6087 -0.5999 -0.5962 -0.1803 -0.1775 -0.1356 -0.1346 0.1202 0.1240 0.1683 0.1734 0.2835 0.2899 0.2999 0.3037 1.0710 1.0742 1.1488 1.1519 1.3408 1.3461 1.3675 1.3755 6.8156 6.8734 6.9388 7.0176 7.3156 7.3687 7.5115 7.6526 7.8796 7.9520 8.1099 8.1819 9.5877 9.6076 9.8563 9.8711 11.0747 11.0799 11.3587 11.3666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5457-0.4608 ( 10026 PWs) bands (ev): -25.1714 -25.1713 -25.1711 -25.1711 -21.0796 -21.0793 -21.0663 -21.0659 -20.2943 -20.2936 -20.2892 -20.2883 -19.6735 -19.6732 -19.6710 -19.6707 -18.9395 -18.9392 -18.9328 -18.9327 -16.3448 -16.3444 -16.3377 -16.3373 -8.9903 -8.9682 -8.9482 -8.9052 -8.7852 -8.7394 -8.7185 -8.6931 -8.6191 -8.6005 -8.5922 -8.5804 -8.2714 -8.2536 -8.2027 -8.1887 -4.3216 -4.2994 -4.2544 -4.2454 -3.7297 -3.6663 -3.6036 -3.5510 -3.4976 -3.4634 -3.4134 -3.3697 -2.1814 -2.1749 -2.0695 -2.0625 -1.8133 -1.8109 -1.7935 -1.7906 -1.4686 -1.4606 -1.3600 -1.3537 -1.2392 -1.2336 -1.1620 -1.1567 -1.0802 -1.0762 -1.0589 -1.0524 -0.9166 -0.9094 -0.8788 -0.8728 -0.6247 -0.6209 -0.6039 -0.5980 -0.1690 -0.1627 -0.1490 -0.1456 0.1195 0.1224 0.1607 0.1642 0.2408 0.2452 0.2705 0.2752 1.0903 1.0942 1.1446 1.1484 1.3547 1.3595 1.3745 1.3767 6.8078 6.8770 6.9184 7.0195 7.2922 7.3700 7.4953 7.6736 7.8800 7.9804 8.1113 8.1892 9.5673 9.5987 9.7930 9.8083 11.1121 11.1213 11.3060 11.3285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.3020 ( 10046 PWs) bands (ev): -25.1739 -25.1738 -25.1727 -25.1727 -21.1024 -21.1023 -21.0842 -21.0841 -20.3043 -20.3041 -20.2938 -20.2937 -19.6752 -19.6749 -19.6727 -19.6724 -18.9245 -18.9244 -18.9205 -18.9204 -16.2656 -16.2655 -16.2574 -16.2574 -9.0288 -9.0140 -9.0025 -8.9753 -8.7927 -8.7577 -8.7502 -8.7321 -8.6123 -8.6082 -8.5939 -8.5841 -8.3089 -8.2944 -8.2569 -8.2312 -4.4394 -4.4365 -4.4106 -4.4053 -3.6686 -3.6643 -3.6051 -3.5905 -3.3570 -3.3493 -3.3074 -3.2973 -2.0910 -2.0791 -1.9412 -1.9325 -1.8048 -1.7991 -1.7501 -1.7432 -1.4944 -1.4918 -1.4513 -1.4491 -1.1913 -1.1874 -1.1225 -1.1184 -1.0395 -1.0351 -0.9674 -0.9607 -0.8335 -0.8317 -0.7979 -0.7950 -0.5822 -0.5796 -0.5427 -0.5411 -0.2635 -0.2607 -0.2051 -0.2037 0.1213 0.1299 0.1452 0.1492 0.2637 0.2669 0.2784 0.2837 1.0277 1.0353 1.0889 1.0943 1.1966 1.2026 1.2537 1.2560 6.4972 6.5091 6.8208 6.8465 7.4585 7.5005 7.5980 7.6604 7.9940 8.0691 8.1165 8.1922 9.4173 9.4553 9.8114 9.8172 10.7100 10.7434 11.1887 11.2046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2728 0.0794 ( 10062 PWs) bands (ev): -25.1733 -25.1733 -25.1718 -25.1718 -21.0918 -21.0913 -21.0791 -21.0787 -20.2991 -20.2982 -20.2942 -20.2929 -19.6751 -19.6748 -19.6717 -19.6712 -18.9307 -18.9306 -18.9247 -18.9243 -16.2979 -16.2973 -16.2881 -16.2875 -9.0179 -9.0062 -8.9671 -8.9316 -8.7865 -8.7498 -8.7403 -8.7090 -8.6083 -8.6058 -8.5916 -8.5793 -8.3195 -8.3044 -8.2232 -8.2111 -4.4127 -4.4007 -4.3532 -4.3395 -3.7176 -3.6617 -3.6231 -3.5583 -3.4024 -3.3794 -3.3259 -3.2859 -2.1085 -2.0980 -1.9991 -1.9872 -1.8543 -1.8504 -1.7613 -1.7600 -1.4493 -1.4403 -1.4110 -1.3980 -1.2767 -1.2729 -1.1279 -1.1204 -1.0522 -1.0465 -0.9649 -0.9547 -0.8936 -0.8785 -0.8558 -0.8390 -0.6046 -0.5959 -0.5679 -0.5621 -0.2356 -0.2344 -0.1755 -0.1736 0.1241 0.1328 0.1484 0.1535 0.2838 0.2924 0.3203 0.3276 0.9814 0.9916 1.0517 1.0571 1.2785 1.2834 1.3385 1.3406 6.7960 6.8638 6.9319 7.0163 7.3598 7.4521 7.4987 7.5564 7.8129 7.9407 8.0102 8.0767 9.4092 9.4510 9.8283 9.8473 11.0061 11.0194 11.1997 11.2142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2728-0.2226 ( 10037 PWs) bands (ev): -25.1731 -25.1731 -25.1720 -25.1720 -21.0940 -21.0934 -21.0770 -21.0766 -20.3006 -20.2994 -20.2928 -20.2917 -19.6750 -19.6746 -19.6716 -19.6711 -18.9315 -18.9312 -18.9240 -18.9238 -16.2980 -16.2974 -16.2885 -16.2880 -9.0114 -8.9929 -8.9686 -8.9329 -8.7761 -8.7547 -8.7373 -8.7058 -8.6065 -8.6002 -8.5917 -8.5790 -8.3319 -8.3157 -8.2242 -8.2137 -4.4334 -4.4123 -4.3657 -4.3445 -3.7320 -3.6653 -3.6247 -3.5409 -3.4001 -3.3710 -3.3209 -3.2617 -2.1401 -2.1309 -1.9824 -1.9726 -1.8229 -1.8171 -1.7802 -1.7764 -1.5031 -1.4918 -1.4054 -1.3926 -1.2203 -1.2180 -1.1175 -1.1067 -1.0502 -1.0457 -0.9792 -0.9707 -0.9084 -0.8891 -0.8745 -0.8565 -0.6098 -0.6027 -0.5695 -0.5623 -0.2315 -0.2286 -0.1601 -0.1582 0.1267 0.1318 0.1626 0.1673 0.2926 0.2998 0.3030 0.3070 1.0149 1.0191 1.1136 1.1180 1.2498 1.2558 1.2992 1.3092 6.7042 6.7538 6.8656 7.0253 7.3321 7.3986 7.5052 7.6484 7.8611 7.9844 8.0394 8.1213 9.5279 9.5395 9.8983 9.9136 10.9549 10.9757 11.2167 11.2292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2728 0.3814 ( 10044 PWs) bands (ev): -25.1729 -25.1728 -25.1721 -25.1721 -21.0940 -21.0936 -21.0776 -21.0770 -20.3015 -20.3004 -20.2920 -20.2908 -19.6747 -19.6743 -19.6719 -19.6714 -18.9291 -18.9288 -18.9263 -18.9261 -16.2954 -16.2948 -16.2882 -16.2876 -9.0256 -9.0147 -8.9687 -8.9314 -8.7995 -8.7539 -8.7394 -8.7142 -8.6188 -8.6104 -8.5942 -8.5811 -8.3115 -8.2964 -8.2058 -8.1949 -4.4283 -4.4023 -4.3557 -4.3432 -3.7369 -3.6556 -3.6120 -3.5492 -3.4050 -3.3861 -3.3316 -3.2638 -2.1287 -2.1204 -1.9799 -1.9698 -1.8148 -1.8124 -1.7495 -1.7416 -1.4797 -1.4690 -1.4114 -1.3996 -1.2048 -1.2021 -1.1164 -1.1118 -1.0630 -1.0550 -0.9808 -0.9719 -0.8973 -0.8818 -0.8543 -0.8402 -0.6134 -0.6057 -0.5683 -0.5624 -0.2095 -0.2067 -0.1918 -0.1890 0.1088 0.1107 0.1338 0.1406 0.2283 0.2341 0.2605 0.2690 1.0752 1.0827 1.1039 1.1115 1.2536 1.2596 1.3099 1.3108 6.6248 6.6768 6.8370 6.9748 7.4145 7.5181 7.5448 7.6945 7.8732 7.9611 7.9986 8.1088 9.5569 9.6105 9.8249 9.8499 10.7931 10.8226 11.2449 11.2732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5457 0.1588 ( 10033 PWs) bands (ev): -25.1717 -25.1717 -25.1708 -25.1708 -21.0774 -21.0771 -21.0686 -21.0683 -20.2935 -20.2929 -20.2897 -20.2889 -19.6736 -19.6734 -19.6714 -19.6711 -18.9376 -18.9375 -18.9344 -18.9342 -16.3445 -16.3441 -16.3368 -16.3365 -8.9956 -8.9850 -8.9542 -8.8982 -8.7912 -8.7480 -8.7208 -8.6953 -8.6242 -8.6065 -8.5970 -8.5817 -8.2530 -8.2442 -8.1980 -8.1763 -4.2916 -4.2888 -4.2431 -4.2290 -3.7250 -3.6694 -3.6213 -3.5598 -3.5013 -3.4632 -3.4230 -3.3792 -2.1628 -2.1536 -2.0781 -2.0677 -1.8201 -1.8172 -1.7734 -1.7688 -1.4563 -1.4480 -1.3619 -1.3539 -1.2330 -1.2312 -1.1676 -1.1649 -1.0853 -1.0832 -1.0677 -1.0644 -0.9034 -0.8982 -0.8724 -0.8659 -0.6284 -0.6218 -0.6027 -0.5996 -0.2005 -0.1987 -0.1457 -0.1452 0.1226 0.1283 0.1422 0.1472 0.2385 0.2467 0.2749 0.2809 1.0414 1.0504 1.1142 1.1218 1.3793 1.3827 1.4057 1.4066 6.8078 6.8607 6.9292 7.0129 7.3656 7.4182 7.5198 7.6947 7.8840 7.9641 8.0283 8.1312 9.6124 9.6428 9.9038 9.9216 11.0620 11.0745 11.1218 11.1281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5457-0.1432 ( 10008 PWs) bands (ev): -25.1716 -25.1716 -25.1709 -25.1709 -21.0795 -21.0791 -21.0660 -21.0658 -20.2925 -20.2919 -20.2909 -20.2901 -19.6735 -19.6732 -19.6708 -19.6705 -18.9407 -18.9406 -18.9317 -18.9315 -16.3463 -16.3459 -16.3380 -16.3376 -8.9782 -8.9585 -8.9423 -8.9122 -8.7681 -8.7452 -8.7094 -8.6901 -8.6037 -8.5941 -8.5885 -8.5788 -8.2854 -8.2713 -8.2226 -8.2007 -4.3157 -4.2922 -4.2548 -4.2408 -3.7132 -3.6829 -3.6307 -3.5473 -3.4978 -3.4591 -3.4255 -3.3661 -2.2055 -2.1985 -2.0760 -2.0699 -1.8233 -1.8201 -1.7823 -1.7784 -1.4530 -1.4445 -1.3768 -1.3671 -1.2190 -1.2159 -1.1403 -1.1387 -1.1135 -1.1100 -1.0788 -1.0757 -0.9338 -0.9250 -0.8723 -0.8655 -0.6147 -0.6087 -0.5999 -0.5962 -0.1803 -0.1775 -0.1356 -0.1346 0.1202 0.1240 0.1683 0.1734 0.2836 0.2899 0.2999 0.3037 1.0710 1.0742 1.1488 1.1519 1.3408 1.3461 1.3675 1.3755 6.8156 6.8734 6.9388 7.0176 7.3156 7.3687 7.5115 7.6526 7.8796 7.9520 8.1099 8.1819 9.5877 9.6076 9.8563 9.8711 11.0747 11.0799 11.3587 11.3666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5457 0.4608 ( 10026 PWs) bands (ev): -25.1714 -25.1713 -25.1711 -25.1711 -21.0796 -21.0793 -21.0663 -21.0659 -20.2943 -20.2936 -20.2892 -20.2883 -19.6735 -19.6732 -19.6710 -19.6707 -18.9395 -18.9392 -18.9328 -18.9327 -16.3448 -16.3444 -16.3377 -16.3373 -8.9903 -8.9682 -8.9482 -8.9052 -8.7852 -8.7394 -8.7185 -8.6931 -8.6191 -8.6005 -8.5922 -8.5804 -8.2714 -8.2536 -8.2027 -8.1887 -4.3216 -4.2994 -4.2544 -4.2454 -3.7297 -3.6663 -3.6036 -3.5510 -3.4976 -3.4634 -3.4134 -3.3697 -2.1814 -2.1749 -2.0695 -2.0625 -1.8133 -1.8109 -1.7935 -1.7906 -1.4686 -1.4606 -1.3600 -1.3537 -1.2392 -1.2336 -1.1620 -1.1567 -1.0802 -1.0762 -1.0589 -1.0524 -0.9166 -0.9094 -0.8788 -0.8728 -0.6247 -0.6209 -0.6039 -0.5980 -0.1690 -0.1627 -0.1490 -0.1456 0.1195 0.1224 0.1607 0.1642 0.2408 0.2452 0.2705 0.2752 1.0903 1.0942 1.1446 1.1484 1.3547 1.3595 1.3745 1.3767 6.8078 6.8770 6.9184 7.0195 7.2922 7.3700 7.4952 7.6736 7.8800 7.9804 8.1113 8.1892 9.5673 9.5987 9.7930 9.8083 11.1121 11.1213 11.3060 11.3285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.3810 ev ! total energy = -632.20133326 Ry Harris-Foulkes estimate = -632.20133326 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -314.33553210 Ry hartree contribution = 208.09931552 Ry xc contribution = -149.16713871 Ry ewald contribution = -376.79797798 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file KTeHOF4.save init_run : 11.87s CPU 6.53s WALL ( 1 calls) electrons : 233.40s CPU 151.03s WALL ( 1 calls) Called by init_run: wfcinit : 10.14s CPU 5.31s WALL ( 1 calls) potinit : 0.23s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 194.11s CPU 129.66s WALL ( 11 calls) sum_band : 34.72s CPU 18.91s WALL ( 11 calls) v_of_rho : 0.28s CPU 0.15s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.27s CPU 0.14s WALL ( 12 calls) newd : 3.98s CPU 2.14s WALL ( 12 calls) mix_rho : 0.25s CPU 0.13s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.25s WALL ( 529 calls) cegterg : 189.48s CPU 127.23s WALL ( 253 calls) Called by sum_band: sum_band:bec : 5.14s CPU 2.62s WALL ( 253 calls) addusdens : 1.53s CPU 0.97s WALL ( 11 calls) Called by *egterg: h_psi : 127.04s CPU 77.49s WALL ( 1186 calls) s_psi : 10.50s CPU 6.30s WALL ( 1186 calls) g_psi : 0.11s CPU 0.09s WALL ( 910 calls) cdiaghg : 40.45s CPU 33.87s WALL ( 1163 calls) cegterg:over : 6.95s CPU 5.44s WALL ( 910 calls) cegterg:upda : 5.70s CPU 3.76s WALL ( 910 calls) cegterg:last : 1.14s CPU 1.17s WALL ( 253 calls) cdiaghg:chol : 1.74s CPU 1.51s WALL ( 1163 calls) cdiaghg:inve : 1.13s CPU 1.05s WALL ( 1163 calls) cdiaghg:para : 2.61s CPU 2.23s WALL ( 2326 calls) Called by h_psi: h_psi:vloc : 104.90s CPU 64.10s WALL ( 1186 calls) h_psi:vnl : 21.83s CPU 13.21s WALL ( 1186 calls) add_vuspsi : 12.05s CPU 7.15s WALL ( 1186 calls) General routines calbec : 14.23s CPU 8.36s WALL ( 1439 calls) fft : 0.94s CPU 0.52s WALL ( 356 calls) ffts : 0.10s CPU 0.06s WALL ( 92 calls) fftw : 121.39s CPU 72.97s WALL ( 393936 calls) interpolate : 0.34s CPU 0.20s WALL ( 92 calls) Parallel routines fft_scatter : 81.26s CPU 49.26s WALL ( 394384 calls) PWSCF : 4m14.04s CPU 2m48.09s WALL This run was terminated on: 5:59:43 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=