Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 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 41 26 7 2385 1188 182 Max 42 27 8 2392 1215 190 Sum 3007 1885 551 172047 86217 13377 bravais-lattice index = 14 lattice parameter (alat) = 8.4055 a.u. unit-cell volume = 1804.9488 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 8.405501 celldm(2)= 1.735612 celldm(3)= 2.002248 celldm(4)= -0.341364 celldm(5)= -0.182236 celldm(6)= -0.236499 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.410470 1.686375 0.000000 ) a(3) = ( -0.364881 -0.792265 1.802270 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.243404 0.309455 ) b(2) = ( 0.000000 0.592988 0.260673 ) b(3) = ( 0.000000 0.000000 0.554856 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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 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 Br 7.00 79.90400 Br( 1.00) Sb 5.00 121.76000 Sb( 1.00) Rb 9.00 85.46780 Rb( 1.00) F 7.00 18.99840 F( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 38 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1849520), wk = 0.0277778 k( 3) = ( 0.0000000 0.1482470 0.0651683), wk = 0.0277778 k( 4) = ( 0.0000000 0.1482470 0.2501202), wk = 0.0277778 k( 5) = ( 0.0000000 0.1482470 -0.1197837), wk = 0.0277778 k( 6) = ( 0.0000000 -0.2964939 -0.1303366), wk = 0.0138889 k( 7) = ( 0.0000000 -0.2964939 0.0546154), wk = 0.0277778 k( 8) = ( 0.1666667 0.0405673 0.0515758), wk = 0.0277778 k( 9) = ( 0.1666667 0.0405673 0.2365278), wk = 0.0277778 k( 10) = ( 0.1666667 0.0405673 -0.1333762), wk = 0.0277778 k( 11) = ( 0.1666667 0.1888143 0.1167441), wk = 0.0277778 k( 12) = ( 0.1666667 0.1888143 0.3016960), wk = 0.0277778 k( 13) = ( 0.1666667 0.1888143 -0.0682079), wk = 0.0277778 k( 14) = ( 0.1666667 -0.2559266 -0.0787608), wk = 0.0277778 k( 15) = ( 0.1666667 -0.2559266 0.1061912), wk = 0.0277778 k( 16) = ( 0.1666667 -0.2559266 -0.2637127), wk = 0.0277778 k( 17) = ( 0.1666667 -0.1076796 -0.0135925), wk = 0.0277778 k( 18) = ( 0.1666667 -0.1076796 0.1713595), wk = 0.0277778 k( 19) = ( 0.1666667 -0.1076796 -0.1985444), wk = 0.0277778 k( 20) = ( 0.3333333 0.0811346 0.1031516), wk = 0.0277778 k( 21) = ( 0.3333333 0.0811346 0.2881036), wk = 0.0277778 k( 22) = ( 0.3333333 0.0811346 -0.0818003), wk = 0.0277778 k( 23) = ( 0.3333333 0.2293816 0.1683199), wk = 0.0277778 k( 24) = ( 0.3333333 0.2293816 0.3532718), wk = 0.0277778 k( 25) = ( 0.3333333 0.2293816 -0.0166321), wk = 0.0277778 k( 26) = ( 0.3333333 -0.2153593 -0.0271849), wk = 0.0277778 k( 27) = ( 0.3333333 -0.2153593 0.1577670), wk = 0.0277778 k( 28) = ( 0.3333333 -0.2153593 -0.2121369), wk = 0.0277778 k( 29) = ( 0.3333333 -0.0671123 0.0379833), wk = 0.0277778 k( 30) = ( 0.3333333 -0.0671123 0.2229353), wk = 0.0277778 k( 31) = ( 0.3333333 -0.0671123 -0.1469686), wk = 0.0277778 k( 32) = ( -0.5000000 -0.1217020 -0.1547274), wk = 0.0138889 k( 33) = ( -0.5000000 -0.1217020 0.0302245), wk = 0.0277778 k( 34) = ( -0.5000000 0.0265450 -0.0895591), wk = 0.0277778 k( 35) = ( -0.5000000 0.0265450 0.0953928), wk = 0.0277778 k( 36) = ( -0.5000000 0.0265450 -0.2745111), wk = 0.0277778 k( 37) = ( -0.5000000 -0.4181959 -0.2850640), wk = 0.0138889 k( 38) = ( -0.5000000 -0.4181959 -0.1001120), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0277778 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0277778 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0277778 k( 9) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0277778 k( 10) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0277778 k( 11) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 0.2500000 0.3333333), wk = 0.0277778 k( 13) = ( 0.1666667 0.2500000 -0.3333333), wk = 0.0277778 k( 14) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 15) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0277778 k( 16) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0277778 k( 17) = ( 0.1666667 -0.2500000 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 -0.2500000 0.3333333), wk = 0.0277778 k( 19) = ( 0.1666667 -0.2500000 -0.3333333), wk = 0.0277778 k( 20) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0277778 k( 21) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0277778 k( 22) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0277778 k( 23) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0277778 k( 24) = ( 0.3333333 0.2500000 0.3333333), wk = 0.0277778 k( 25) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0277778 k( 27) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0277778 k( 28) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0277778 k( 29) = ( 0.3333333 -0.2500000 0.0000000), wk = 0.0277778 k( 30) = ( 0.3333333 -0.2500000 0.3333333), wk = 0.0277778 k( 31) = ( 0.3333333 -0.2500000 -0.3333333), wk = 0.0277778 k( 32) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0138889 k( 33) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0277778 k( 34) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0277778 k( 35) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0277778 k( 36) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0277778 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0138889 k( 38) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 Dense grid: 172047 G-vectors FFT dimensions: ( 48, 90, 96) Smooth grid: 86217 G-vectors FFT dimensions: ( 40, 72, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 304, 100) NL pseudopotentials 0.58 Mb ( 152, 248) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2392) G-vector shells 0.02 Mb ( 2350) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.86 Mb ( 304, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.76 Mb ( 248, 2, 100) Arrays for rho mixing 1.05 Mb ( 8640, 8) Initial potential from superposition of free atoms starting charge 83.95309, renormalised to 84.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 13.6 secs per-process dynamical memory: 65.7 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 30.4 secs total energy = -510.30764493 Ry Harris-Foulkes estimate = -511.43226705 Ry estimated scf accuracy < 1.47602097 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 3.5 total cpu time spent up to now is 49.3 secs total energy = -510.47911800 Ry Harris-Foulkes estimate = -511.60040691 Ry estimated scf accuracy < 2.46462657 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 2.2 total cpu time spent up to now is 65.8 secs total energy = -511.01929421 Ry Harris-Foulkes estimate = -511.04794628 Ry estimated scf accuracy < 0.06392577 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-05, avg # of iterations = 4.7 total cpu time spent up to now is 84.3 secs total energy = -511.03166377 Ry Harris-Foulkes estimate = -511.03354414 Ry estimated scf accuracy < 0.00583086 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-06, avg # of iterations = 5.6 negative rho (up, down): 3.489E-05 0.000E+00 total cpu time spent up to now is 105.8 secs total energy = -511.03331076 Ry Harris-Foulkes estimate = -511.03361291 Ry estimated scf accuracy < 0.00139723 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-06, avg # of iterations = 3.3 negative rho (up, down): 5.104E-04 0.000E+00 total cpu time spent up to now is 124.1 secs total energy = -511.03417091 Ry Harris-Foulkes estimate = -511.03377366 Ry estimated scf accuracy < 0.00029103 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-07, avg # of iterations = 2.0 negative rho (up, down): 4.413E-07 0.000E+00 total cpu time spent up to now is 140.4 secs total energy = -511.03322470 Ry Harris-Foulkes estimate = -511.03436081 Ry estimated scf accuracy < 0.00025454 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-07, avg # of iterations = 2.0 total cpu time spent up to now is 156.8 secs total energy = -511.03075382 Ry Harris-Foulkes estimate = -511.03353891 Ry estimated scf accuracy < 0.00017829 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-07, avg # of iterations = 3.0 total cpu time spent up to now is 177.4 secs total energy = -511.03209106 Ry Harris-Foulkes estimate = -511.03241652 Ry estimated scf accuracy < 0.00003045 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-08, avg # of iterations = 3.0 total cpu time spent up to now is 197.8 secs total energy = -511.03237036 Ry Harris-Foulkes estimate = -511.03234808 Ry estimated scf accuracy < 0.00000875 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.0 total cpu time spent up to now is 214.4 secs total energy = -511.03239654 Ry Harris-Foulkes estimate = -511.03238307 Ry estimated scf accuracy < 0.00000755 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-09, avg # of iterations = 2.0 total cpu time spent up to now is 230.3 secs total energy = -511.03233549 Ry Harris-Foulkes estimate = -511.03239933 Ry estimated scf accuracy < 0.00000790 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-09, avg # of iterations = 3.0 total cpu time spent up to now is 248.4 secs total energy = -511.03199922 Ry Harris-Foulkes estimate = -511.03235707 Ry estimated scf accuracy < 0.00000606 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-09, avg # of iterations = 3.0 total cpu time spent up to now is 269.8 secs total energy = -511.03227088 Ry Harris-Foulkes estimate = -511.03226603 Ry estimated scf accuracy < 0.00000243 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 2.7 total cpu time spent up to now is 286.9 secs total energy = -511.03225657 Ry Harris-Foulkes estimate = -511.03227672 Ry estimated scf accuracy < 0.00000271 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 2.8 negative rho (up, down): 3.935E-07 0.000E+00 total cpu time spent up to now is 304.5 secs total energy = -511.03209845 Ry Harris-Foulkes estimate = -511.03226380 Ry estimated scf accuracy < 0.00000214 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 3.0 negative rho (up, down): 8.958E-06 0.000E+00 total cpu time spent up to now is 325.8 secs total energy = -511.03222273 Ry Harris-Foulkes estimate = -511.03222587 Ry estimated scf accuracy < 0.00000078 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-10, avg # of iterations = 3.0 negative rho (up, down): 6.416E-06 0.000E+00 total cpu time spent up to now is 345.4 secs total energy = -511.03222867 Ry Harris-Foulkes estimate = -511.03222717 Ry estimated scf accuracy < 0.00000056 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-10, avg # of iterations = 2.0 negative rho (up, down): 7.983E-06 0.000E+00 total cpu time spent up to now is 361.4 secs total energy = -511.03222852 Ry Harris-Foulkes estimate = -511.03222912 Ry estimated scf accuracy < 0.00000053 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-10, avg # of iterations = 2.0 negative rho (up, down): 6.400E-06 0.000E+00 total cpu time spent up to now is 377.3 secs total energy = -511.03222942 Ry Harris-Foulkes estimate = -511.03222882 Ry estimated scf accuracy < 0.00000055 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-10, avg # of iterations = 2.0 negative rho (up, down): 8.413E-06 0.000E+00 total cpu time spent up to now is 393.2 secs total energy = -511.03222802 Ry Harris-Foulkes estimate = -511.03222962 Ry estimated scf accuracy < 0.00000057 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-10, avg # of iterations = 2.0 negative rho (up, down): 2.541E-05 0.000E+00 total cpu time spent up to now is 409.2 secs total energy = -511.03222100 Ry Harris-Foulkes estimate = -511.03222861 Ry estimated scf accuracy < 0.00000055 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-10, avg # of iterations = 3.0 negative rho (up, down): 1.207E-04 0.000E+00 total cpu time spent up to now is 429.1 secs total energy = -511.03221559 Ry Harris-Foulkes estimate = -511.03222515 Ry estimated scf accuracy < 0.00000040 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-10, avg # of iterations = 3.0 negative rho (up, down): 1.235E-04 0.000E+00 total cpu time spent up to now is 450.0 secs total energy = -511.03222375 Ry Harris-Foulkes estimate = -511.03222335 Ry estimated scf accuracy < 0.00000037 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-10, avg # of iterations = 2.0 negative rho (up, down): 1.900E-04 0.000E+00 total cpu time spent up to now is 463.9 secs total energy = -511.03221580 Ry Harris-Foulkes estimate = -511.03222376 Ry estimated scf accuracy < 0.00000038 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-10, avg # of iterations = 3.0 negative rho (up, down): 3.574E-04 0.000E+00 total cpu time spent up to now is 484.1 secs total energy = -511.03220362 Ry Harris-Foulkes estimate = -511.03222039 Ry estimated scf accuracy < 0.00000022 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-10, avg # of iterations = 3.1 negative rho (up, down): 3.550E-04 0.000E+00 total cpu time spent up to now is 505.9 secs total energy = -511.03221801 Ry Harris-Foulkes estimate = -511.03221780 Ry estimated scf accuracy < 0.00000008 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.37E-11, avg # of iterations = 3.0 negative rho (up, down): 3.982E-04 0.000E+00 total cpu time spent up to now is 524.3 secs total energy = -511.03221828 Ry Harris-Foulkes estimate = -511.03221823 Ry estimated scf accuracy < 0.00000008 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.19E-11, avg # of iterations = 3.0 negative rho (up, down): 3.873E-04 0.000E+00 total cpu time spent up to now is 542.5 secs total energy = -511.03221828 Ry Harris-Foulkes estimate = -511.03221853 Ry estimated scf accuracy < 0.00000008 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.19E-11, avg # of iterations = 2.0 negative rho (up, down): 3.526E-04 0.000E+00 total cpu time spent up to now is 558.6 secs total energy = -511.03221676 Ry Harris-Foulkes estimate = -511.03221835 Ry estimated scf accuracy < 0.00000008 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.93E-11, avg # of iterations = 3.0 negative rho (up, down): 2.988E-04 0.000E+00 total cpu time spent up to now is 579.1 secs total energy = -511.03221732 Ry Harris-Foulkes estimate = -511.03221780 Ry estimated scf accuracy < 0.00000003 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-11, avg # of iterations = 3.0 negative rho (up, down): 2.935E-04 0.000E+00 total cpu time spent up to now is 599.3 secs total energy = -511.03221774 Ry Harris-Foulkes estimate = -511.03221773 Ry estimated scf accuracy < 0.00000003 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-11, avg # of iterations = 2.0 negative rho (up, down): 3.150E-04 0.000E+00 total cpu time spent up to now is 614.5 secs total energy = -511.03221778 Ry Harris-Foulkes estimate = -511.03221774 Ry estimated scf accuracy < 0.00000003 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-11, avg # of iterations = 3.0 negative rho (up, down): 2.636E-04 0.000E+00 total cpu time spent up to now is 632.5 secs total energy = -511.03221667 Ry Harris-Foulkes estimate = -511.03221787 Ry estimated scf accuracy < 0.00000004 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-11, avg # of iterations = 3.0 negative rho (up, down): 2.385E-04 0.000E+00 total cpu time spent up to now is 653.7 secs total energy = -511.03221722 Ry Harris-Foulkes estimate = -511.03221749 Ry estimated scf accuracy < 0.00000001 Ry iteration # 36 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 3.0 negative rho (up, down): 2.373E-04 0.000E+00 total cpu time spent up to now is 674.3 secs total energy = -511.03221735 Ry Harris-Foulkes estimate = -511.03221743 Ry estimated scf accuracy < 0.00000001 Ry iteration # 37 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 3.0 negative rho (up, down): 2.375E-04 0.000E+00 total cpu time spent up to now is 693.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10793 PWs) bands (ev): -21.8723 -21.8723 -21.8415 -21.8415 -20.7684 -20.7684 -20.7674 -20.7674 -19.8788 -19.8788 -19.8406 -19.8406 -19.7175 -19.7175 -19.7005 -19.7005 -10.1728 -10.1728 -9.9801 -9.9801 -6.5678 -6.5678 -6.5417 -6.5417 -5.8861 -5.8861 -5.8454 -5.8454 -5.6922 -5.6922 -5.6670 -5.6670 -5.5800 -5.5800 -5.4822 -5.4822 -3.1017 -3.1017 -3.0160 -3.0160 -2.6285 -2.6285 -2.6134 -2.6134 -2.2849 -2.2849 -2.1177 -2.1177 -1.2318 -1.2318 -1.2311 -1.2311 -1.1153 -1.1153 -0.8714 -0.8714 -0.7529 -0.7529 -0.6365 -0.6365 -0.5877 -0.5877 -0.5236 -0.5236 -0.4143 -0.4143 -0.2708 -0.2708 -0.1504 -0.1504 0.5585 0.5585 1.5141 1.5141 1.8898 1.8898 2.0808 2.0808 2.2964 2.2964 2.3350 2.3350 2.7990 2.7990 7.0150 7.0150 7.3871 7.3871 7.6384 7.6384 7.8678 7.8678 8.3604 8.3604 9.1714 9.1714 10.2453 10.2453 10.4573 10.4573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.1850 ( 10792 PWs) bands (ev): -21.8721 -21.8721 -21.8416 -21.8416 -20.7687 -20.7687 -20.7672 -20.7672 -19.8787 -19.8787 -19.8406 -19.8406 -19.7174 -19.7174 -19.7006 -19.7006 -10.1697 -10.1697 -9.9795 -9.9795 -6.5808 -6.5808 -6.5471 -6.5471 -5.9191 -5.9191 -5.8740 -5.8740 -5.6871 -5.6871 -5.6663 -5.6663 -5.5194 -5.5194 -5.4684 -5.4684 -3.0819 -3.0819 -3.0373 -3.0373 -2.6861 -2.6861 -2.5671 -2.5671 -2.2507 -2.2507 -2.1321 -2.1321 -1.2384 -1.2384 -1.1926 -1.1926 -1.1100 -1.1100 -0.8698 -0.8698 -0.7307 -0.7307 -0.6533 -0.6533 -0.5801 -0.5801 -0.5408 -0.5408 -0.3771 -0.3771 -0.2995 -0.2995 -0.1245 -0.1245 0.3514 0.3514 1.5425 1.5425 1.9011 1.9011 2.1649 2.1649 2.2869 2.2869 2.3735 2.3735 2.8088 2.8088 6.9169 6.9169 7.4560 7.4560 7.6826 7.6826 8.0170 8.0170 8.2351 8.2351 9.0791 9.0791 9.9720 9.9720 10.4214 10.4214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.1482 0.0652 ( 10790 PWs) bands (ev): -21.8673 -21.8673 -21.8445 -21.8445 -20.7721 -20.7721 -20.7701 -20.7701 -19.8759 -19.8759 -19.8387 -19.8387 -19.7152 -19.7152 -19.7026 -19.7026 -10.1494 -10.1494 -10.0045 -10.0045 -6.5721 -6.5721 -6.5514 -6.5514 -5.9101 -5.9101 -5.8709 -5.8709 -5.6785 -5.6785 -5.6695 -5.6695 -5.5439 -5.5439 -5.4609 -5.4609 -3.0866 -3.0866 -3.0223 -3.0223 -2.6641 -2.6641 -2.5682 -2.5682 -2.2838 -2.2838 -2.1301 -2.1301 -1.2659 -1.2659 -1.1903 -1.1903 -1.0910 -1.0910 -0.8929 -0.8929 -0.7327 -0.7327 -0.6649 -0.6649 -0.5854 -0.5854 -0.5641 -0.5641 -0.3745 -0.3745 -0.2791 -0.2791 -0.1009 -0.1009 0.4603 0.4603 1.5333 1.5333 1.7919 1.7919 2.1567 2.1567 2.2743 2.2743 2.4973 2.4973 2.7068 2.7068 6.8453 6.8453 7.5129 7.5129 7.6046 7.6046 7.9528 7.9528 8.3950 8.3950 9.3446 9.3446 10.1367 10.1367 10.1705 10.1705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.1482 0.2501 ( 10790 PWs) bands (ev): -21.8671 -21.8671 -21.8447 -21.8447 -20.7728 -20.7728 -20.7696 -20.7696 -19.8759 -19.8759 -19.8387 -19.8387 -19.7150 -19.7150 -19.7028 -19.7028 -10.1465 -10.1465 -10.0042 -10.0042 -6.5853 -6.5853 -6.5549 -6.5549 -5.9349 -5.9349 -5.8931 -5.8931 -5.6778 -5.6778 -5.6667 -5.6667 -5.4893 -5.4893 -5.4542 -5.4542 -3.0568 -3.0568 -3.0539 -3.0539 -2.6859 -2.6859 -2.5558 -2.5558 -2.2585 -2.2585 -2.1366 -2.1366 -1.2526 -1.2526 -1.1710 -1.1710 -1.0892 -1.0892 -0.8922 -0.8922 -0.7056 -0.7056 -0.6810 -0.6810 -0.6055 -0.6055 -0.5637 -0.5637 -0.3313 -0.3313 -0.3234 -0.3234 -0.1076 -0.1076 0.3374 0.3374 1.5522 1.5522 1.8253 1.8253 2.1655 2.1655 2.2918 2.2918 2.5231 2.5231 2.7386 2.7386 6.7967 6.7967 7.4074 7.4074 7.7165 7.7165 8.0502 8.0502 8.3081 8.3081 9.1598 9.1598 9.9625 9.9625 10.4207 10.4207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.1482-0.1198 ( 10802 PWs) bands (ev): -21.8672 -21.8672 -21.8446 -21.8446 -20.7733 -20.7733 -20.7690 -20.7690 -19.8760 -19.8760 -19.8387 -19.8387 -19.7151 -19.7151 -19.7027 -19.7027 -10.1479 -10.1479 -10.0039 -10.0039 -6.5777 -6.5777 -6.5579 -6.5579 -5.9235 -5.9235 -5.8879 -5.8879 -5.6828 -5.6828 -5.6636 -5.6636 -5.5164 -5.5164 -5.4459 -5.4459 -3.0888 -3.0888 -3.0229 -3.0229 -2.6384 -2.6384 -2.6042 -2.6042 -2.2747 -2.2747 -2.1060 -2.1060 -1.2571 -1.2571 -1.1932 -1.1932 -1.0949 -1.0949 -0.8942 -0.8942 -0.7368 -0.7368 -0.6597 -0.6597 -0.5938 -0.5938 -0.5552 -0.5552 -0.3992 -0.3992 -0.2870 -0.2870 -0.1774 -0.1774 0.5015 0.5015 1.5499 1.5499 1.8102 1.8102 2.1738 2.1738 2.2831 2.2831 2.5007 2.5007 2.7523 2.7523 6.7063 6.7063 7.3587 7.3587 7.6742 7.6742 7.9418 7.9418 8.3603 8.3603 9.4966 9.4966 10.1783 10.1783 10.2432 10.2432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2965-0.1303 ( 10794 PWs) bands (ev): -21.8595 -21.8595 -21.8504 -21.8504 -20.7756 -20.7756 -20.7732 -20.7732 -19.8731 -19.8731 -19.8368 -19.8368 -19.7110 -19.7110 -19.7066 -19.7066 -10.1124 -10.1124 -10.0426 -10.0426 -6.5784 -6.5784 -6.5591 -6.5591 -5.9355 -5.9355 -5.8832 -5.8832 -5.6813 -5.6813 -5.6625 -5.6625 -5.5145 -5.5145 -5.4373 -5.4373 -3.0605 -3.0605 -3.0409 -3.0409 -2.6757 -2.6757 -2.5398 -2.5398 -2.2915 -2.2915 -2.1398 -2.1398 -1.2755 -1.2755 -1.1725 -1.1725 -1.0664 -1.0664 -0.9072 -0.9072 -0.7197 -0.7197 -0.6855 -0.6855 -0.6297 -0.6297 -0.5718 -0.5718 -0.3159 -0.3159 -0.3069 -0.3069 -0.0404 -0.0404 0.3682 0.3682 1.6220 1.6220 1.6633 1.6633 2.1552 2.1552 2.3178 2.3178 2.5602 2.5602 2.6766 2.6766 6.7266 6.7266 7.5420 7.5420 7.6588 7.6588 8.0021 8.0021 8.4364 8.4364 9.4883 9.4883 9.8009 9.8009 10.1958 10.1958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2965 0.0546 ( 10789 PWs) bands (ev): -21.8593 -21.8593 -21.8506 -21.8506 -20.7767 -20.7767 -20.7720 -20.7720 -19.8732 -19.8732 -19.8368 -19.8368 -19.7108 -19.7108 -19.7067 -19.7067 -10.1114 -10.1114 -10.0418 -10.0418 -6.5796 -6.5796 -6.5682 -6.5682 -5.9371 -5.9371 -5.9051 -5.9051 -5.6830 -5.6830 -5.6599 -5.6599 -5.4852 -5.4852 -5.4319 -5.4319 -3.0764 -3.0764 -3.0266 -3.0266 -2.6487 -2.6487 -2.5841 -2.5841 -2.2758 -2.2758 -2.1149 -2.1149 -1.2499 -1.2499 -1.1986 -1.1986 -1.0721 -1.0721 -0.9058 -0.9058 -0.7384 -0.7384 -0.6822 -0.6822 -0.6128 -0.6128 -0.5762 -0.5762 -0.3612 -0.3612 -0.2935 -0.2935 -0.1590 -0.1590 0.4713 0.4713 1.6562 1.6562 1.6697 1.6697 2.1591 2.1591 2.3255 2.3255 2.6107 2.6107 2.6792 2.6792 6.5868 6.5868 7.5020 7.5020 7.5680 7.5680 7.9261 7.9261 8.4135 8.4135 9.6581 9.6581 10.0242 10.0242 10.1465 10.1465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.0406 0.0516 ( 10779 PWs) bands (ev): -21.8623 -21.8623 -21.8366 -21.8366 -20.7471 -20.7471 -20.7352 -20.7352 -19.8916 -19.8916 -19.8547 -19.8547 -19.7409 -19.7409 -19.7266 -19.7266 -10.1486 -10.1486 -9.9706 -9.9706 -6.5879 -6.5879 -6.5624 -6.5624 -6.0137 -6.0137 -5.9227 -5.9227 -5.7339 -5.7339 -5.6955 -5.6955 -5.6153 -5.6153 -5.5172 -5.5172 -2.8359 -2.8359 -2.7957 -2.7957 -2.6126 -2.6126 -2.5595 -2.5595 -2.2237 -2.2237 -2.0503 -2.0503 -1.3666 -1.3666 -1.3315 -1.3315 -1.1822 -1.1822 -0.9449 -0.9449 -0.7435 -0.7435 -0.5573 -0.5573 -0.5007 -0.5007 -0.4814 -0.4814 -0.4398 -0.4398 -0.3937 -0.3937 -0.1240 -0.1240 0.5310 0.5310 1.4560 1.4560 1.7633 1.7633 1.9578 1.9578 2.2265 2.2265 2.4971 2.4971 2.7935 2.7935 7.0095 7.0095 7.3456 7.3456 7.6074 7.6074 7.9555 7.9555 8.2093 8.2093 9.4299 9.4299 10.4480 10.4480 10.6658 10.6658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.0406 0.2365 ( 10793 PWs) bands (ev): -21.8620 -21.8620 -21.8368 -21.8368 -20.7464 -20.7464 -20.7360 -20.7360 -19.8915 -19.8915 -19.8547 -19.8547 -19.7409 -19.7409 -19.7267 -19.7267 -10.1461 -10.1461 -9.9696 -9.9696 -6.6007 -6.6007 -6.5650 -6.5650 -6.0321 -6.0321 -5.9319 -5.9319 -5.7271 -5.7271 -5.6987 -5.6987 -5.5795 -5.5795 -5.5205 -5.5205 -2.8376 -2.8376 -2.7910 -2.7910 -2.6277 -2.6277 -2.5476 -2.5476 -2.1886 -2.1886 -2.0803 -2.0803 -1.3745 -1.3745 -1.3028 -1.3028 -1.1681 -1.1681 -0.9511 -0.9511 -0.7210 -0.7210 -0.5676 -0.5676 -0.5065 -0.5065 -0.4492 -0.4492 -0.4299 -0.4299 -0.4121 -0.4121 -0.1008 -0.1008 0.3685 0.3685 1.4727 1.4727 1.7430 1.7430 1.9830 1.9830 2.2477 2.2477 2.5400 2.5400 2.8018 2.8018 7.0287 7.0287 7.3741 7.3741 7.6117 7.6117 8.0230 8.0230 8.3412 8.3412 9.0613 9.0613 10.2721 10.2721 10.5175 10.5175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.0406-0.1334 ( 10800 PWs) bands (ev): -21.8621 -21.8621 -21.8367 -21.8367 -20.7461 -20.7461 -20.7362 -20.7362 -19.8915 -19.8915 -19.8548 -19.8548 -19.7409 -19.7409 -19.7267 -19.7267 -10.1473 -10.1473 -9.9700 -9.9700 -6.5972 -6.5972 -6.5637 -6.5637 -6.0444 -6.0444 -5.9075 -5.9075 -5.7307 -5.7307 -5.6940 -5.6940 -5.5896 -5.5896 -5.5207 -5.5207 -2.8442 -2.8442 -2.7840 -2.7840 -2.6449 -2.6449 -2.5303 -2.5303 -2.2010 -2.2010 -2.0741 -2.0741 -1.3668 -1.3668 -1.3193 -1.3193 -1.1798 -1.1798 -0.9231 -0.9231 -0.7236 -0.7236 -0.5726 -0.5726 -0.5448 -0.5448 -0.4624 -0.4624 -0.4323 -0.4323 -0.3945 -0.3945 -0.1477 -0.1477 0.4363 0.4363 1.4827 1.4827 1.7967 1.7967 1.9859 1.9859 2.2574 2.2574 2.5233 2.5233 2.7933 2.7933 6.8672 6.8672 7.3275 7.3275 7.5820 7.5820 8.0467 8.0467 8.2564 8.2564 9.6494 9.6494 10.0994 10.0994 10.5097 10.5097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1888 0.1167 ( 10811 PWs) bands (ev): -21.8561 -21.8561 -21.8405 -21.8405 -20.7514 -20.7514 -20.7388 -20.7388 -19.8895 -19.8895 -19.8526 -19.8526 -19.7386 -19.7386 -19.7271 -19.7271 -10.1209 -10.1209 -9.9994 -9.9994 -6.5974 -6.5974 -6.5675 -6.5675 -6.0367 -6.0367 -5.9304 -5.9304 -5.7201 -5.7201 -5.6963 -5.6963 -5.5848 -5.5848 -5.5162 -5.5162 -2.8236 -2.8236 -2.7870 -2.7870 -2.6083 -2.6083 -2.5569 -2.5569 -2.2227 -2.2227 -2.0765 -2.0765 -1.4018 -1.4018 -1.2982 -1.2982 -1.1458 -1.1458 -0.9682 -0.9682 -0.7226 -0.7226 -0.6187 -0.6187 -0.5060 -0.5060 -0.4518 -0.4518 -0.4340 -0.4340 -0.3827 -0.3827 -0.0661 -0.0661 0.4617 0.4617 1.5013 1.5013 1.6910 1.6910 1.9644 1.9644 2.2327 2.2327 2.5697 2.5697 2.6886 2.6886 7.0084 7.0084 7.4026 7.4026 7.5841 7.5841 8.0308 8.0308 8.3405 8.3405 9.4101 9.4101 10.2258 10.2258 10.3677 10.3677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1888 0.3017 ( 10778 PWs) bands (ev): -21.8558 -21.8558 -21.8407 -21.8407 -20.7508 -20.7508 -20.7394 -20.7394 -19.8894 -19.8894 -19.8526 -19.8526 -19.7385 -19.7385 -19.7272 -19.7272 -10.1194 -10.1194 -9.9984 -9.9984 -6.6045 -6.6045 -6.5700 -6.5700 -6.0450 -6.0450 -5.9359 -5.9359 -5.7152 -5.7152 -5.7025 -5.7025 -5.5860 -5.5860 -5.4970 -5.4970 -2.8283 -2.8283 -2.7862 -2.7862 -2.6358 -2.6358 -2.5257 -2.5257 -2.1910 -2.1910 -2.0844 -2.0844 -1.3879 -1.3879 -1.2896 -1.2896 -1.1479 -1.1479 -0.9382 -0.9382 -0.7110 -0.7110 -0.6462 -0.6462 -0.5237 -0.5237 -0.4763 -0.4763 -0.4176 -0.4176 -0.3938 -0.3938 -0.1343 -0.1343 0.4708 0.4708 1.5087 1.5087 1.6984 1.6984 1.9790 1.9790 2.2424 2.2424 2.5920 2.5920 2.7149 2.7149 6.9634 6.9634 7.3623 7.3623 7.5694 7.5694 8.0213 8.0213 8.3125 8.3125 9.4419 9.4419 10.1435 10.1435 10.3606 10.3606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1888-0.0682 ( 10787 PWs) bands (ev): -21.8560 -21.8560 -21.8405 -21.8405 -20.7518 -20.7518 -20.7383 -20.7383 -19.8896 -19.8896 -19.8526 -19.8526 -19.7385 -19.7385 -19.7271 -19.7271 -10.1210 -10.1210 -9.9988 -9.9988 -6.5944 -6.5944 -6.5740 -6.5740 -6.0292 -6.0292 -5.9478 -5.9478 -5.7207 -5.7207 -5.6962 -5.6962 -5.5925 -5.5925 -5.4910 -5.4910 -2.8352 -2.8352 -2.7772 -2.7772 -2.6211 -2.6211 -2.5492 -2.5492 -2.2434 -2.2434 -2.0358 -2.0358 -1.3738 -1.3738 -1.3238 -1.3238 -1.1560 -1.1560 -0.9512 -0.9512 -0.7316 -0.7316 -0.6123 -0.6123 -0.5205 -0.5205 -0.4955 -0.4955 -0.4197 -0.4197 -0.3875 -0.3875 -0.1392 -0.1392 0.5211 0.5211 1.5179 1.5179 1.7210 1.7210 1.9937 1.9937 2.2345 2.2345 2.5848 2.5848 2.7054 2.7054 6.8357 6.8357 7.3341 7.3341 7.5754 7.5754 8.0453 8.0453 8.2514 8.2514 9.8807 9.8807 9.9980 9.9980 10.3296 10.3296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.2559-0.0788 ( 10790 PWs) bands (ev): -21.8525 -21.8525 -21.8437 -21.8437 -20.7522 -20.7522 -20.7391 -20.7391 -19.8886 -19.8886 -19.8524 -19.8524 -19.7373 -19.7373 -19.7286 -19.7286 -10.0975 -10.0975 -10.0239 -10.0239 -6.6001 -6.6001 -6.5695 -6.5695 -6.0524 -6.0524 -5.9181 -5.9181 -5.7162 -5.7162 -5.6874 -5.6874 -5.5915 -5.5915 -5.5074 -5.5074 -2.8295 -2.8295 -2.7921 -2.7921 -2.6269 -2.6269 -2.5268 -2.5268 -2.2004 -2.2004 -2.1008 -2.1008 -1.4141 -1.4141 -1.2897 -1.2897 -1.1520 -1.1520 -0.9826 -0.9826 -0.6790 -0.6790 -0.6431 -0.6431 -0.5260 -0.5260 -0.4349 -0.4349 -0.4234 -0.4234 -0.3746 -0.3746 -0.0944 -0.0944 0.4393 0.4393 1.5643 1.5643 1.7012 1.7012 2.0228 2.0228 2.2042 2.2042 2.5035 2.5035 2.6976 2.6976 6.9457 6.9457 7.3175 7.3175 7.6077 7.6077 7.9997 7.9997 8.3095 8.3095 9.7675 9.7675 9.9714 9.9714 10.4769 10.4769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.2559 0.1062 ( 10767 PWs) bands (ev): -21.8523 -21.8523 -21.8438 -21.8438 -20.7531 -20.7531 -20.7383 -20.7383 -19.8887 -19.8887 -19.8523 -19.8523 -19.7371 -19.7371 -19.7286 -19.7286 -10.0970 -10.0970 -10.0228 -10.0228 -6.5973 -6.5973 -6.5771 -6.5771 -6.0265 -6.0265 -5.9556 -5.9556 -5.7165 -5.7165 -5.6928 -5.6928 -5.6089 -5.6089 -5.4716 -5.4716 -2.8373 -2.8373 -2.7905 -2.7905 -2.6243 -2.6243 -2.5351 -2.5351 -2.2187 -2.2187 -2.0372 -2.0372 -1.4005 -1.4005 -1.2948 -1.2948 -1.1592 -1.1592 -0.9754 -0.9754 -0.7200 -0.7200 -0.6096 -0.6096 -0.5197 -0.5197 -0.5045 -0.5045 -0.4202 -0.4202 -0.3693 -0.3693 -0.1518 -0.1518 0.5098 0.5098 1.5795 1.5795 1.6972 1.6972 2.0277 2.0277 2.1949 2.1949 2.5537 2.5537 2.7004 2.7004 6.8608 6.8608 7.3429 7.3429 7.5763 7.5763 7.9377 7.9377 8.2182 8.2182 9.6738 9.6738 10.2299 10.2299 10.2743 10.2743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.2559-0.2637 ( 10801 PWs) bands (ev): -21.8523 -21.8523 -21.8439 -21.8439 -20.7533 -20.7533 -20.7380 -20.7380 -19.8887 -19.8887 -19.8523 -19.8523 -19.7372 -19.7372 -19.7287 -19.7287 -10.0969 -10.0969 -10.0236 -10.0236 -6.6006 -6.6006 -6.5754 -6.5754 -6.0409 -6.0409 -5.9465 -5.9465 -5.7147 -5.7147 -5.6885 -5.6885 -5.5856 -5.5856 -5.4849 -5.4849 -2.8390 -2.8390 -2.7791 -2.7791 -2.5987 -2.5987 -2.5748 -2.5748 -2.2368 -2.2368 -2.0505 -2.0505 -1.3869 -1.3869 -1.3110 -1.3110 -1.1500 -1.1500 -1.0081 -1.0081 -0.7062 -0.7062 -0.6144 -0.6144 -0.5178 -0.5178 -0.4610 -0.4610 -0.4029 -0.4029 -0.3754 -0.3754 -0.0908 -0.0908 0.3966 0.3966 1.6001 1.6001 1.7119 1.7119 2.0451 2.0451 2.1917 2.1917 2.5356 2.5356 2.7043 2.7043 6.8677 6.8677 7.2992 7.2992 7.5891 7.5891 8.0431 8.0431 8.2644 8.2644 9.6322 9.6322 10.1986 10.1986 10.3815 10.3815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.1077-0.0136 ( 10777 PWs) bands (ev): -21.8604 -21.8604 -21.8382 -21.8382 -20.7480 -20.7480 -20.7355 -20.7355 -19.8907 -19.8907 -19.8545 -19.8545 -19.7400 -19.7400 -19.7278 -19.7278 -10.1348 -10.1348 -9.9854 -9.9854 -6.5901 -6.5901 -6.5649 -6.5649 -6.0350 -6.0350 -5.9046 -5.9046 -5.7215 -5.7215 -5.6891 -5.6891 -5.6275 -5.6275 -5.5092 -5.5092 -2.8401 -2.8401 -2.8023 -2.8023 -2.6370 -2.6370 -2.5258 -2.5258 -2.2026 -2.2026 -2.0700 -2.0700 -1.3929 -1.3929 -1.3089 -1.3089 -1.1871 -1.1871 -0.9596 -0.9596 -0.7083 -0.7083 -0.5696 -0.5696 -0.5166 -0.5166 -0.4917 -0.4917 -0.4251 -0.4251 -0.3743 -0.3743 -0.1430 -0.1430 0.4913 0.4913 1.4838 1.4838 1.7989 1.7989 2.0663 2.0663 2.2062 2.2062 2.4269 2.4269 2.7676 2.7676 6.9040 6.9040 7.2775 7.2775 7.6549 7.6549 7.9179 7.9179 8.2439 8.2439 9.6970 9.6970 10.2568 10.2568 10.4930 10.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.1077 0.1714 ( 10778 PWs) bands (ev): -21.8602 -21.8602 -21.8383 -21.8383 -20.7489 -20.7489 -20.7347 -20.7347 -19.8908 -19.8908 -19.8544 -19.8544 -19.7399 -19.7399 -19.7278 -19.7278 -10.1331 -10.1331 -9.9846 -9.9846 -6.5962 -6.5962 -6.5697 -6.5697 -6.0117 -6.0117 -5.9537 -5.9537 -5.7210 -5.7210 -5.6912 -5.6912 -5.6165 -5.6165 -5.4855 -5.4855 -2.8481 -2.8481 -2.7935 -2.7935 -2.6027 -2.6027 -2.5729 -2.5729 -2.2102 -2.2102 -2.0381 -2.0381 -1.3849 -1.3849 -1.3076 -1.3076 -1.1773 -1.1773 -0.9893 -0.9893 -0.7118 -0.7118 -0.5578 -0.5578 -0.5109 -0.5109 -0.4801 -0.4801 -0.4283 -0.4283 -0.3782 -0.3782 -0.1310 -0.1310 0.4315 0.4315 1.4939 1.4939 1.7733 1.7733 2.0655 2.0655 2.2000 2.2000 2.4677 2.4677 2.7979 2.7979 6.9425 6.9425 7.2831 7.2831 7.6334 7.6334 7.9804 7.9804 8.1919 8.1919 9.4093 9.4093 10.3283 10.3283 10.6384 10.6384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.1077-0.1985 ( 10795 PWs) bands (ev): -21.8602 -21.8602 -21.8383 -21.8383 -20.7479 -20.7479 -20.7357 -20.7357 -19.8906 -19.8906 -19.8545 -19.8545 -19.7399 -19.7399 -19.7279 -19.7279 -10.1330 -10.1330 -9.9851 -9.9851 -6.6015 -6.6015 -6.5671 -6.5671 -6.0508 -6.0508 -5.9165 -5.9165 -5.7146 -5.7146 -5.6906 -5.6906 -5.5820 -5.5820 -5.5160 -5.5160 -2.8494 -2.8494 -2.7836 -2.7836 -2.6325 -2.6325 -2.5439 -2.5439 -2.2023 -2.2023 -2.0829 -2.0829 -1.3851 -1.3851 -1.3072 -1.3072 -1.1750 -1.1750 -0.9845 -0.9845 -0.6866 -0.6866 -0.5883 -0.5883 -0.5080 -0.5080 -0.4350 -0.4350 -0.4203 -0.4203 -0.3851 -0.3851 -0.0954 -0.0954 0.3114 0.3114 1.5063 1.5063 1.8196 1.8196 2.0637 2.0637 2.2221 2.2221 2.4642 2.4642 2.7851 2.7851 6.9109 6.9109 7.2035 7.2035 7.6661 7.6661 8.0423 8.0423 8.3343 8.3343 9.4205 9.4205 10.1977 10.1977 10.5798 10.5798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.0811 0.1032 ( 10779 PWs) bands (ev): -21.8419 -21.8419 -21.8272 -21.8272 -20.6951 -20.6951 -20.6644 -20.6644 -19.9382 -19.9382 -19.9010 -19.9010 -19.7741 -19.7741 -19.7690 -19.7690 -10.0987 -10.0987 -9.9517 -9.9517 -6.6405 -6.6405 -6.6078 -6.6078 -6.2212 -6.2212 -6.1120 -6.1120 -5.7719 -5.7719 -5.7384 -5.7384 -5.6758 -5.6758 -5.5494 -5.5494 -2.6225 -2.6225 -2.5147 -2.5147 -2.3546 -2.3546 -2.3161 -2.3161 -2.0347 -2.0347 -1.8655 -1.8655 -1.5566 -1.5566 -1.4914 -1.4914 -1.2410 -1.2410 -1.1101 -1.1101 -0.7582 -0.7582 -0.7224 -0.7224 -0.6232 -0.6232 -0.5601 -0.5601 -0.2444 -0.2444 -0.2349 -0.2349 -0.1523 -0.1523 0.4351 0.4351 1.2979 1.2979 1.6832 1.6832 1.9496 1.9496 2.1422 2.1422 2.4159 2.4159 2.7521 2.7521 6.9511 6.9511 7.2211 7.2211 7.5604 7.5604 7.8363 7.8363 8.5183 8.5183 9.8734 9.8734 10.5319 10.5319 10.7737 10.7737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.0811 0.2881 ( 10777 PWs) bands (ev): -21.8417 -21.8417 -21.8273 -21.8273 -20.6943 -20.6943 -20.6653 -20.6653 -19.9379 -19.9379 -19.9013 -19.9013 -19.7741 -19.7741 -19.7690 -19.7690 -10.0986 -10.0986 -9.9504 -9.9504 -6.6435 -6.6435 -6.6105 -6.6105 -6.2310 -6.2310 -6.0924 -6.0924 -5.7669 -5.7669 -5.7365 -5.7365 -5.6648 -5.6648 -5.5805 -5.5805 -2.5913 -2.5913 -2.5456 -2.5456 -2.3571 -2.3571 -2.3147 -2.3147 -1.9784 -1.9784 -1.9236 -1.9236 -1.5536 -1.5536 -1.4834 -1.4834 -1.2462 -1.2462 -1.0957 -1.0957 -0.7103 -0.7103 -0.7042 -0.7042 -0.6367 -0.6367 -0.5675 -0.5675 -0.2518 -0.2518 -0.2347 -0.2347 -0.1806 -0.1806 0.3799 0.3799 1.2981 1.2981 1.6717 1.6717 1.9607 1.9607 2.1637 2.1637 2.4460 2.4460 2.7566 2.7566 6.9674 6.9674 7.2014 7.2014 7.5647 7.5647 7.8043 7.8043 8.6959 8.6959 9.7166 9.7166 10.3866 10.3866 10.5592 10.5592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.0811-0.0818 ( 10779 PWs) bands (ev): -21.8419 -21.8419 -21.8272 -21.8272 -20.6944 -20.6944 -20.6650 -20.6650 -19.9380 -19.9380 -19.9013 -19.9013 -19.7741 -19.7741 -19.7690 -19.7690 -10.0995 -10.0995 -9.9510 -9.9510 -6.6488 -6.6488 -6.6078 -6.6078 -6.2372 -6.2372 -6.0723 -6.0723 -5.7702 -5.7702 -5.7269 -5.7269 -5.6672 -5.6672 -5.5875 -5.5875 -2.6089 -2.6089 -2.5366 -2.5366 -2.3583 -2.3583 -2.3037 -2.3037 -2.0544 -2.0544 -1.8426 -1.8426 -1.5455 -1.5455 -1.5004 -1.5004 -1.2532 -1.2532 -1.0344 -1.0344 -0.7871 -0.7871 -0.7003 -0.7003 -0.6144 -0.6144 -0.5839 -0.5839 -0.2910 -0.2910 -0.2404 -0.2404 -0.2319 -0.2319 0.4631 0.4631 1.3100 1.3100 1.7182 1.7182 1.9556 1.9556 2.1773 2.1773 2.4372 2.4372 2.7556 2.7556 6.8717 6.8717 7.1963 7.1963 7.5301 7.5301 7.8056 7.8056 8.4671 8.4671 10.2054 10.2054 10.3630 10.3630 10.5022 10.5022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2294 0.1683 ( 10764 PWs) bands (ev): -21.8377 -21.8377 -21.8302 -21.8302 -20.6972 -20.6972 -20.6662 -20.6662 -19.9379 -19.9379 -19.9009 -19.9009 -19.7774 -19.7774 -19.7631 -19.7631 -10.0769 -10.0769 -9.9747 -9.9747 -6.6474 -6.6474 -6.6015 -6.6015 -6.2422 -6.2422 -6.0889 -6.0889 -5.7674 -5.7674 -5.7410 -5.7410 -5.6644 -5.6644 -5.5685 -5.5685 -2.5928 -2.5928 -2.5349 -2.5349 -2.3694 -2.3694 -2.3052 -2.3052 -1.9729 -1.9729 -1.9407 -1.9407 -1.5816 -1.5816 -1.4714 -1.4714 -1.2304 -1.2304 -1.1329 -1.1329 -0.7335 -0.7335 -0.6710 -0.6710 -0.6438 -0.6438 -0.5545 -0.5545 -0.2576 -0.2576 -0.2332 -0.2332 -0.1466 -0.1466 0.4487 0.4487 1.3329 1.3329 1.6731 1.6731 1.9498 1.9498 2.1170 2.1170 2.4655 2.4655 2.6047 2.6047 7.0491 7.0491 7.2189 7.2189 7.5223 7.5223 7.8891 7.8891 8.5271 8.5271 9.9008 9.9008 10.2443 10.2443 10.6555 10.6555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2294 0.3533 ( 10774 PWs) bands (ev): -21.8376 -21.8376 -21.8303 -21.8303 -20.6970 -20.6970 -20.6665 -20.6665 -19.9378 -19.9378 -19.9010 -19.9010 -19.7774 -19.7774 -19.7631 -19.7631 -10.0777 -10.0777 -9.9732 -9.9732 -6.6459 -6.6459 -6.6043 -6.6043 -6.2431 -6.2431 -6.0749 -6.0749 -5.7638 -5.7638 -5.7415 -5.7415 -5.6566 -5.6566 -5.6005 -5.6005 -2.5979 -2.5979 -2.5325 -2.5325 -2.3766 -2.3766 -2.2883 -2.2883 -2.0550 -2.0550 -1.8428 -1.8428 -1.5624 -1.5624 -1.4754 -1.4754 -1.2411 -1.2411 -1.0599 -1.0599 -0.7467 -0.7467 -0.6708 -0.6708 -0.6166 -0.6166 -0.6024 -0.6024 -0.2868 -0.2868 -0.2539 -0.2539 -0.2247 -0.2247 0.4958 0.4958 1.3336 1.3336 1.6770 1.6770 1.9627 1.9627 2.1176 2.1176 2.4909 2.4909 2.6196 2.6196 7.0581 7.0581 7.1989 7.1989 7.5027 7.5027 7.8446 7.8446 8.4813 8.4813 9.8070 9.8070 10.1675 10.1675 10.5094 10.5094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2294-0.0166 ( 10779 PWs) bands (ev): -21.8377 -21.8377 -21.8302 -21.8302 -20.6978 -20.6978 -20.6656 -20.6656 -19.9382 -19.9382 -19.9007 -19.9007 -19.7774 -19.7774 -19.7632 -19.7632 -10.0781 -10.0781 -9.9743 -9.9743 -6.6407 -6.6407 -6.6038 -6.6038 -6.2355 -6.2355 -6.0956 -6.0956 -5.7697 -5.7697 -5.7372 -5.7372 -5.6680 -5.6680 -5.5665 -5.5665 -2.6286 -2.6286 -2.5079 -2.5079 -2.3531 -2.3531 -2.3107 -2.3107 -2.0679 -2.0679 -1.8371 -1.8371 -1.5577 -1.5577 -1.4913 -1.4913 -1.2403 -1.2403 -1.1308 -1.1308 -0.7685 -0.7685 -0.6809 -0.6809 -0.6184 -0.6184 -0.5707 -0.5707 -0.2585 -0.2585 -0.2312 -0.2312 -0.1872 -0.1872 0.4831 0.4831 1.3369 1.3369 1.7037 1.7037 1.9650 1.9650 2.1266 2.1266 2.4642 2.4642 2.6244 2.6244 6.9917 6.9917 7.2092 7.2092 7.5052 7.5052 7.8705 7.8705 8.4302 8.4302 10.0374 10.0374 10.2968 10.2968 10.5887 10.5887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2154-0.0272 ( 10746 PWs) bands (ev): -21.8378 -21.8378 -21.8309 -21.8309 -20.6954 -20.6954 -20.6651 -20.6651 -19.9377 -19.9377 -19.9010 -19.9010 -19.7807 -19.7807 -19.7621 -19.7621 -10.0651 -10.0651 -9.9876 -9.9876 -6.6511 -6.6511 -6.5958 -6.5958 -6.2466 -6.2466 -6.0522 -6.0522 -5.7708 -5.7708 -5.7294 -5.7294 -5.6681 -5.6681 -5.6055 -5.6055 -2.5858 -2.5858 -2.5494 -2.5494 -2.3920 -2.3920 -2.3010 -2.3010 -2.0143 -2.0143 -1.8548 -1.8548 -1.5820 -1.5820 -1.4857 -1.4857 -1.2496 -1.2496 -1.1366 -1.1366 -0.6846 -0.6846 -0.6358 -0.6358 -0.6183 -0.6183 -0.5977 -0.5977 -0.2715 -0.2715 -0.2643 -0.2643 -0.2196 -0.2196 0.5041 0.5041 1.3873 1.3873 1.7066 1.7066 1.9438 1.9438 2.0680 2.0680 2.4367 2.4367 2.6452 2.6452 6.9658 6.9658 7.2060 7.2060 7.4680 7.4680 7.8737 7.8737 8.4289 8.4289 9.8745 9.8745 10.1401 10.1401 10.7341 10.7341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2154 0.1578 ( 10762 PWs) bands (ev): -21.8377 -21.8377 -21.8310 -21.8310 -20.6962 -20.6962 -20.6642 -20.6642 -19.9381 -19.9381 -19.9007 -19.9007 -19.7807 -19.7807 -19.7621 -19.7621 -10.0657 -10.0657 -9.9866 -9.9866 -6.6344 -6.6344 -6.6019 -6.6019 -6.2271 -6.2271 -6.0913 -6.0913 -5.7708 -5.7708 -5.7333 -5.7333 -5.6772 -5.6772 -5.5869 -5.5869 -2.6405 -2.6405 -2.5017 -2.5017 -2.3825 -2.3825 -2.2981 -2.2981 -2.0586 -2.0586 -1.7933 -1.7933 -1.5654 -1.5654 -1.4933 -1.4933 -1.2517 -1.2517 -1.1615 -1.1615 -0.7352 -0.7352 -0.6574 -0.6574 -0.6095 -0.6095 -0.5660 -0.5660 -0.2670 -0.2670 -0.2391 -0.2391 -0.2056 -0.2056 0.4822 0.4822 1.3770 1.3770 1.7098 1.7098 1.9609 1.9609 2.0573 2.0573 2.4606 2.4606 2.6482 2.6482 6.9846 6.9846 7.2156 7.2156 7.4494 7.4494 7.8750 7.8750 8.4685 8.4685 9.6686 9.6686 10.2035 10.2035 10.6300 10.6300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2154-0.2121 ( 10765 PWs) bands (ev): -21.8377 -21.8377 -21.8310 -21.8310 -20.6961 -20.6961 -20.6644 -20.6644 -19.9380 -19.9380 -19.9008 -19.9008 -19.7807 -19.7807 -19.7622 -19.7622 -10.0657 -10.0657 -9.9873 -9.9873 -6.6447 -6.6447 -6.5964 -6.5964 -6.2353 -6.2353 -6.0798 -6.0798 -5.7689 -5.7689 -5.7310 -5.7310 -5.6781 -5.6781 -5.5772 -5.5772 -2.6274 -2.6274 -2.5184 -2.5184 -2.3640 -2.3640 -2.3250 -2.3250 -1.9872 -1.9872 -1.8851 -1.8851 -1.5691 -1.5691 -1.5024 -1.5024 -1.2517 -1.2517 -1.2217 -1.2217 -0.7016 -0.7016 -0.6415 -0.6415 -0.5997 -0.5997 -0.5726 -0.5726 -0.2615 -0.2615 -0.2278 -0.2278 -0.1340 -0.1340 0.4097 0.4097 1.3958 1.3958 1.7218 1.7218 1.9680 1.9680 2.0657 2.0657 2.4399 2.4399 2.6555 2.6555 6.9570 6.9570 7.1924 7.1924 7.4382 7.4382 7.8987 7.8987 8.5364 8.5364 9.8563 9.8563 10.5334 10.5334 10.6969 10.6969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0671 0.0380 ( 10753 PWs) bands (ev): -21.8421 -21.8421 -21.8277 -21.8277 -20.6933 -20.6933 -20.6633 -20.6633 -19.9381 -19.9381 -19.9011 -19.9011 -19.7792 -19.7792 -19.7662 -19.7662 -10.0913 -10.0913 -9.9603 -9.9603 -6.6454 -6.6454 -6.6008 -6.6008 -6.2300 -6.2300 -6.0725 -6.0725 -5.7737 -5.7737 -5.7263 -5.7263 -5.6878 -5.6878 -5.5789 -5.5789 -2.6288 -2.6288 -2.5187 -2.5187 -2.3822 -2.3822 -2.3046 -2.3046 -2.0414 -2.0414 -1.8120 -1.8120 -1.5504 -1.5504 -1.5130 -1.5130 -1.2586 -1.2586 -1.1050 -1.1050 -0.7663 -0.7663 -0.6758 -0.6758 -0.6048 -0.6048 -0.5643 -0.5643 -0.2718 -0.2718 -0.2494 -0.2494 -0.2184 -0.2184 0.4758 0.4758 1.3218 1.3218 1.7419 1.7419 1.9502 1.9502 2.1677 2.1677 2.3394 2.3394 2.7722 2.7722 6.8374 6.8374 7.2310 7.2310 7.5106 7.5106 7.8361 7.8361 8.4165 8.4165 9.8605 9.8605 10.3963 10.3963 10.6622 10.6622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0671 0.2229 ( 10794 PWs) bands (ev): -21.8420 -21.8420 -21.8278 -21.8278 -20.6936 -20.6936 -20.6630 -20.6630 -19.9382 -19.9382 -19.9011 -19.9011 -19.7792 -19.7792 -19.7663 -19.7663 -10.0910 -10.0910 -9.9595 -9.9595 -6.6338 -6.6338 -6.6057 -6.6057 -6.2144 -6.2144 -6.1099 -6.1099 -5.7728 -5.7728 -5.7272 -5.7272 -5.6851 -5.6851 -5.5693 -5.5693 -2.6374 -2.6374 -2.5134 -2.5134 -2.3667 -2.3667 -2.3204 -2.3204 -1.9980 -1.9980 -1.8577 -1.8577 -1.5461 -1.5461 -1.5121 -1.5121 -1.2557 -1.2557 -1.1909 -1.1909 -0.7073 -0.7073 -0.6797 -0.6797 -0.6145 -0.6145 -0.5540 -0.5540 -0.2571 -0.2571 -0.2268 -0.2268 -0.1257 -0.1257 0.3684 0.3684 1.3094 1.3094 1.7178 1.7178 1.9638 1.9638 2.1635 2.1635 2.3617 2.3617 2.7858 2.7858 6.8872 6.8872 7.2254 7.2254 7.5046 7.5046 7.8418 7.8418 8.6879 8.6879 9.5822 9.5822 10.5038 10.5038 10.7764 10.7764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0671-0.1470 ( 10774 PWs) bands (ev): -21.8421 -21.8421 -21.8278 -21.8278 -20.6927 -20.6927 -20.6639 -20.6639 -19.9378 -19.9378 -19.9014 -19.9014 -19.7792 -19.7792 -19.7663 -19.7663 -10.0916 -10.0916 -9.9596 -9.9596 -6.6547 -6.6547 -6.5978 -6.5978 -6.2400 -6.2400 -6.0506 -6.0506 -5.7687 -5.7687 -5.7224 -5.7224 -5.6830 -5.6830 -5.5953 -5.5953 -2.5898 -2.5898 -2.5606 -2.5606 -2.3698 -2.3698 -2.3203 -2.3203 -1.9779 -1.9779 -1.8898 -1.8898 -1.5563 -1.5563 -1.5092 -1.5092 -1.2728 -1.2728 -1.1435 -1.1435 -0.6763 -0.6763 -0.6551 -0.6551 -0.6199 -0.6199 -0.5847 -0.5847 -0.2591 -0.2591 -0.2382 -0.2382 -0.2242 -0.2242 0.4096 0.4096 1.3284 1.3284 1.7581 1.7581 1.9551 1.9551 2.1828 2.1828 2.3615 2.3615 2.7855 2.7855 6.8070 6.8070 7.1904 7.1904 7.4888 7.4888 7.8358 7.8358 8.5832 8.5832 10.0483 10.0483 10.4108 10.4108 10.6519 10.6519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1217-0.1547 ( 10760 PWs) bands (ev): -21.8313 -21.8313 -21.8228 -21.8228 -20.6641 -20.6641 -20.6228 -20.6228 -19.9737 -19.9737 -19.9366 -19.9366 -19.7842 -19.7842 -19.7833 -19.7833 -10.0729 -10.0729 -9.9426 -9.9426 -6.6732 -6.6732 -6.6342 -6.6342 -6.3011 -6.3011 -6.2034 -6.2034 -5.7858 -5.7858 -5.7529 -5.7529 -5.7075 -5.7075 -5.5582 -5.5582 -2.6045 -2.6045 -2.4713 -2.4713 -2.1856 -2.1856 -2.1680 -2.1680 -1.8158 -1.8158 -1.7392 -1.7392 -1.6010 -1.6010 -1.5571 -1.5571 -1.2079 -1.2079 -1.2068 -1.2068 -0.9380 -0.9380 -0.8021 -0.8021 -0.7055 -0.7055 -0.5824 -0.5824 -0.1704 -0.1704 -0.1515 -0.1515 -0.1338 -0.1338 0.3679 0.3679 1.2012 1.2012 1.7122 1.7122 2.0228 2.0228 2.1008 2.1008 2.2737 2.2737 2.6852 2.6852 7.0323 7.0323 7.0786 7.0786 7.4980 7.4980 7.8128 7.8128 8.7116 8.7116 10.0082 10.0082 10.6004 10.6004 10.8313 10.8313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1217 0.0302 ( 10772 PWs) bands (ev): -21.8312 -21.8312 -21.8228 -21.8228 -20.6635 -20.6635 -20.6235 -20.6235 -19.9733 -19.9733 -19.9369 -19.9369 -19.7842 -19.7842 -19.7833 -19.7833 -10.0743 -10.0743 -9.9414 -9.9414 -6.6803 -6.6803 -6.6382 -6.6382 -6.3018 -6.3018 -6.1708 -6.1708 -5.7750 -5.7750 -5.7367 -5.7367 -5.7073 -5.7073 -5.6114 -5.6114 -2.5693 -2.5693 -2.4990 -2.4990 -2.2017 -2.2017 -2.1617 -2.1617 -1.9131 -1.9131 -1.6421 -1.6421 -1.5937 -1.5937 -1.5282 -1.5282 -1.2196 -1.2196 -1.1536 -1.1536 -0.9117 -0.9117 -0.8189 -0.8189 -0.6954 -0.6954 -0.5973 -0.5973 -0.3287 -0.3287 -0.1659 -0.1659 -0.1400 -0.1400 0.4360 0.4360 1.2015 1.2015 1.7304 1.7304 2.0405 2.0405 2.1056 2.1056 2.3029 2.3029 2.6941 2.6941 6.9969 6.9969 7.0653 7.0653 7.4765 7.4765 7.8010 7.8010 8.5975 8.5975 10.2767 10.2767 10.3221 10.3221 10.5198 10.5198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.0265-0.0896 ( 10740 PWs) bands (ev): -21.8307 -21.8307 -21.8237 -21.8237 -20.6629 -20.6629 -20.6224 -20.6224 -19.9734 -19.9734 -19.9369 -19.9369 -19.7927 -19.7927 -19.7761 -19.7761 -10.0619 -10.0619 -9.9547 -9.9547 -6.6809 -6.6809 -6.6231 -6.6231 -6.3065 -6.3065 -6.1722 -6.1722 -5.7871 -5.7871 -5.7465 -5.7465 -5.7065 -5.7065 -5.5969 -5.5969 -2.5933 -2.5933 -2.4865 -2.4865 -2.2150 -2.2150 -2.1516 -2.1516 -1.8685 -1.8685 -1.6678 -1.6678 -1.5871 -1.5871 -1.5603 -1.5603 -1.2225 -1.2225 -1.2057 -1.2057 -0.9081 -0.9081 -0.7918 -0.7918 -0.6728 -0.6728 -0.5873 -0.5873 -0.2680 -0.2680 -0.1671 -0.1671 -0.1426 -0.1426 0.4411 0.4411 1.2184 1.2184 1.7341 1.7341 1.9653 1.9653 2.1339 2.1339 2.2950 2.2950 2.6385 2.6385 6.9718 6.9718 7.0866 7.0866 7.4428 7.4428 7.8605 7.8605 8.6741 8.6741 9.8151 9.8151 10.4368 10.4368 10.6137 10.6137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.0265 0.0954 ( 10745 PWs) bands (ev): -21.8306 -21.8306 -21.8238 -21.8238 -20.6625 -20.6625 -20.6228 -20.6228 -19.9732 -19.9732 -19.9371 -19.9371 -19.7927 -19.7927 -19.7761 -19.7761 -10.0635 -10.0635 -9.9534 -9.9534 -6.6852 -6.6852 -6.6236 -6.6236 -6.3080 -6.3080 -6.1469 -6.1469 -5.7735 -5.7735 -5.7352 -5.7352 -5.7063 -5.7063 -5.6443 -5.6443 -2.5630 -2.5630 -2.5100 -2.5100 -2.2109 -2.2109 -2.1626 -2.1626 -1.9155 -1.9155 -1.6285 -1.6285 -1.5890 -1.5890 -1.5290 -1.5290 -1.2297 -1.2297 -1.1837 -1.1837 -0.8656 -0.8656 -0.8206 -0.8206 -0.6561 -0.6561 -0.6136 -0.6136 -0.3676 -0.3676 -0.1636 -0.1636 -0.1466 -0.1466 0.4791 0.4791 1.2177 1.2177 1.7491 1.7491 1.9759 1.9759 2.1311 2.1311 2.3190 2.3190 2.6550 2.6550 6.9589 6.9589 7.0591 7.0591 7.4169 7.4169 7.8562 7.8562 8.6108 8.6108 10.0366 10.0366 10.2165 10.2165 10.6624 10.6624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.0265-0.2745 ( 10759 PWs) bands (ev): -21.8307 -21.8307 -21.8238 -21.8238 -20.6632 -20.6632 -20.6220 -20.6220 -19.9737 -19.9737 -19.9368 -19.9368 -19.7927 -19.7927 -19.7761 -19.7761 -10.0630 -10.0630 -9.9541 -9.9541 -6.6594 -6.6594 -6.6304 -6.6304 -6.3105 -6.3105 -6.1829 -6.1829 -5.7816 -5.7816 -5.7463 -5.7463 -5.7043 -5.7043 -5.6013 -5.6013 -2.6168 -2.6168 -2.4629 -2.4629 -2.2018 -2.2018 -2.1581 -2.1581 -1.8342 -1.8342 -1.6869 -1.6869 -1.6077 -1.6077 -1.5725 -1.5725 -1.2881 -1.2881 -1.2015 -1.2015 -0.9127 -0.9127 -0.7888 -0.7888 -0.6674 -0.6674 -0.5850 -0.5850 -0.1823 -0.1823 -0.1651 -0.1651 -0.1409 -0.1409 0.4075 0.4075 1.2050 1.2050 1.7472 1.7472 1.9797 1.9797 2.1355 2.1355 2.2926 2.2926 2.6572 2.6572 6.9664 6.9664 7.0886 7.0886 7.4449 7.4449 7.8325 7.8325 8.7105 8.7105 10.1674 10.1674 10.4961 10.4961 10.6397 10.6397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4182-0.2851 ( 10736 PWs) bands (ev): -21.8299 -21.8299 -21.8250 -21.8250 -20.6617 -20.6617 -20.6220 -20.6220 -19.9731 -19.9731 -19.9373 -19.9373 -19.7968 -19.7968 -19.7733 -19.7733 -10.0477 -10.0477 -9.9700 -9.9700 -6.6856 -6.6856 -6.6170 -6.6170 -6.3054 -6.3054 -6.1414 -6.1414 -5.7885 -5.7885 -5.7232 -5.7232 -5.7183 -5.7183 -5.6439 -5.6439 -2.5478 -2.5478 -2.5350 -2.5350 -2.2206 -2.2206 -2.1609 -2.1609 -1.8964 -1.8964 -1.6423 -1.6423 -1.5853 -1.5853 -1.5318 -1.5318 -1.2252 -1.2252 -1.2057 -1.2057 -0.8573 -0.8573 -0.7912 -0.7912 -0.6313 -0.6313 -0.6189 -0.6189 -0.3776 -0.3776 -0.1620 -0.1620 -0.1529 -0.1529 0.5130 0.5130 1.2632 1.2632 1.7207 1.7207 1.9416 1.9416 2.0503 2.0503 2.4063 2.4063 2.5860 2.5860 6.9958 6.9958 7.0153 7.0153 7.3890 7.3890 7.9124 7.9124 8.6155 8.6155 9.6432 9.6432 10.2765 10.2765 10.4984 10.4984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4182-0.1001 ( 10756 PWs) bands (ev): -21.8298 -21.8298 -21.8250 -21.8250 -20.6623 -20.6623 -20.6213 -20.6213 -19.9735 -19.9735 -19.9370 -19.9370 -19.7968 -19.7968 -19.7734 -19.7734 -10.0490 -10.0490 -9.9694 -9.9694 -6.6596 -6.6596 -6.6229 -6.6229 -6.3067 -6.3067 -6.1699 -6.1699 -5.7828 -5.7828 -5.7297 -5.7297 -5.7121 -5.7121 -5.6341 -5.6341 -2.6216 -2.6216 -2.4626 -2.4626 -2.2121 -2.2121 -2.1565 -2.1565 -1.8385 -1.8385 -1.6580 -1.6580 -1.6202 -1.6202 -1.5719 -1.5719 -1.3196 -1.3196 -1.2054 -1.2054 -0.8834 -0.8834 -0.7767 -0.7767 -0.6452 -0.6452 -0.5854 -0.5854 -0.2218 -0.2218 -0.1648 -0.1648 -0.1484 -0.1484 0.4470 0.4470 1.2566 1.2566 1.7299 1.7299 1.9608 1.9608 2.0540 2.0540 2.3927 2.3927 2.6043 2.6043 6.9925 6.9925 7.0324 7.0324 7.3812 7.3812 7.8811 7.8811 8.6969 8.6969 9.9215 9.9215 10.4107 10.4107 10.7781 10.7781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.7164 ev ! total energy = -511.03221745 Ry Harris-Foulkes estimate = -511.03221742 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -267.52643737 Ry hartree contribution = 175.21134856 Ry xc contribution = -138.59804025 Ry ewald contribution = -280.11908839 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 37 iterations Writing output data file RbSbBrF3.save init_run : 5.57s CPU 5.71s WALL ( 1 calls) electrons : 671.88s CPU 680.37s WALL ( 1 calls) Called by init_run: wfcinit : 5.02s CPU 5.09s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 584.30s CPU 591.73s WALL ( 37 calls) sum_band : 82.64s CPU 83.58s WALL ( 37 calls) v_of_rho : 0.29s CPU 0.30s WALL ( 38 calls) v_h : 0.02s CPU 0.03s WALL ( 38 calls) v_xc : 0.27s CPU 0.28s WALL ( 38 calls) newd : 4.30s CPU 4.34s WALL ( 38 calls) mix_rho : 0.23s CPU 0.25s WALL ( 37 calls) Called by c_bands: init_us_2 : 1.16s CPU 1.18s WALL ( 2850 calls) cegterg : 572.30s CPU 578.70s WALL ( 1406 calls) Called by sum_band: sum_band:bec : 8.07s CPU 8.06s WALL ( 1406 calls) addusdens : 3.42s CPU 3.43s WALL ( 37 calls) Called by *egterg: h_psi : 392.15s CPU 398.34s WALL ( 5460 calls) s_psi : 22.37s CPU 22.41s WALL ( 5460 calls) g_psi : 0.60s CPU 0.51s WALL ( 4016 calls) cdiaghg : 106.36s CPU 106.54s WALL ( 5422 calls) cegterg:over : 22.96s CPU 23.09s WALL ( 4016 calls) cegterg:upda : 13.89s CPU 14.00s WALL ( 4016 calls) cegterg:last : 5.34s CPU 5.33s WALL ( 1406 calls) cdiaghg:chol : 4.86s CPU 4.80s WALL ( 5422 calls) cdiaghg:inve : 3.30s CPU 3.29s WALL ( 5422 calls) cdiaghg:para : 6.79s CPU 6.92s WALL ( 10844 calls) Called by h_psi: h_psi:vloc : 348.06s CPU 353.94s WALL ( 5460 calls) h_psi:vnl : 43.23s CPU 43.46s WALL ( 5460 calls) add_vuspsi : 21.86s CPU 21.84s WALL ( 5460 calls) General routines calbec : 28.60s CPU 28.98s WALL ( 6866 calls) fft : 0.71s CPU 0.75s WALL ( 1162 calls) ffts : 0.14s CPU 0.13s WALL ( 300 calls) fftw : 391.06s CPU 397.27s WALL ( 1918432 calls) interpolate : 0.34s CPU 0.33s WALL ( 300 calls) Parallel routines fft_scatter : 224.35s CPU 228.78s WALL ( 1919894 calls) PWSCF : 11m28.00s CPU 11m45.68s WALL This run was terminated on: 4:35:57 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=