Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 3: 0: 3 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 93 53 15 3853 1683 251 Max 95 54 16 3855 1719 254 Sum 6703 3887 1087 277481 122617 18179 bravais-lattice index = 14 lattice parameter (alat) = 16.1378 a.u. unit-cell volume = 2816.7672 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 47.0000 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)= 16.137826 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.546833 celldm(5)= -0.546833 celldm(6)= 0.093665 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.093665 0.995604 0.000000 ) a(3) = ( -0.546833 -0.497802 0.673177 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.094079 0.742747 ) b(2) = ( 0.000000 1.004416 0.742747 ) b(3) = ( 0.000000 0.000000 1.485493 ) 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 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. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) I 7.00 126.90450 I( 1.00) 2 Sym. Ops., with inversion, found ( 1 have fractional translation) 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5468325 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4978019 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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= 73 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2970986), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5941972), wk = 0.0250000 k( 4) = ( 0.0000000 0.2511039 0.1856866), wk = 0.0125000 k( 5) = ( 0.0000000 0.2511039 0.4827853), wk = 0.0125000 k( 6) = ( 0.0000000 0.2511039 0.7798839), wk = 0.0125000 k( 7) = ( 0.0000000 0.2511039 -0.4085106), wk = 0.0125000 k( 8) = ( 0.0000000 0.2511039 -0.1114120), wk = 0.0125000 k( 9) = ( 0.0000000 -0.5022078 -0.3713733), wk = 0.0062500 k( 10) = ( 0.0000000 -0.5022078 -0.0742747), wk = 0.0125000 k( 11) = ( 0.0000000 -0.5022078 0.2228240), wk = 0.0125000 k( 12) = ( 0.2500000 -0.0235197 0.1856866), wk = 0.0125000 k( 13) = ( 0.2500000 -0.0235197 0.4827853), wk = 0.0125000 k( 14) = ( 0.2500000 -0.0235197 0.7798839), wk = 0.0125000 k( 15) = ( 0.2500000 -0.0235197 -0.4085106), wk = 0.0125000 k( 16) = ( 0.2500000 -0.0235197 -0.1114120), wk = 0.0125000 k( 17) = ( 0.2500000 0.2275842 0.3713733), wk = 0.0125000 k( 18) = ( 0.2500000 0.2275842 0.6684719), wk = 0.0125000 k( 19) = ( 0.2500000 0.2275842 0.9655705), wk = 0.0125000 k( 20) = ( 0.2500000 0.2275842 -0.2228240), wk = 0.0125000 k( 21) = ( 0.2500000 0.2275842 0.0742747), wk = 0.0125000 k( 22) = ( 0.2500000 -0.5257275 -0.1856866), wk = 0.0125000 k( 23) = ( 0.2500000 -0.5257275 0.1114120), wk = 0.0125000 k( 24) = ( 0.2500000 -0.5257275 0.4085106), wk = 0.0125000 k( 25) = ( 0.2500000 -0.5257275 -0.7798839), wk = 0.0125000 k( 26) = ( 0.2500000 -0.5257275 -0.4827853), wk = 0.0125000 k( 27) = ( 0.2500000 -0.2746236 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2746236 0.2970986), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2746236 0.5941972), wk = 0.0250000 k( 30) = ( -0.5000000 0.0470393 -0.3713733), wk = 0.0062500 k( 31) = ( -0.5000000 0.0470393 -0.0742747), wk = 0.0125000 k( 32) = ( -0.5000000 0.0470393 0.2228240), wk = 0.0125000 k( 33) = ( -0.5000000 0.2981432 -0.1856866), wk = 0.0125000 k( 34) = ( -0.5000000 0.2981432 0.1114120), wk = 0.0125000 k( 35) = ( -0.5000000 0.2981432 0.4085106), wk = 0.0125000 k( 36) = ( -0.5000000 0.2981432 -0.7798839), wk = 0.0125000 k( 37) = ( -0.5000000 0.2981432 -0.4827853), wk = 0.0125000 k( 38) = ( -0.5000000 -0.4551685 -0.7427465), wk = 0.0125000 k( 39) = ( -0.5000000 -0.4551685 -0.4456479), wk = 0.0250000 k( 40) = ( -0.5000000 -0.4551685 -0.1485493), wk = 0.0250000 k( 41) = ( 0.0000000 -0.2511039 0.1856866), wk = 0.0125000 k( 42) = ( 0.0000000 -0.2511039 0.4827853), wk = 0.0125000 k( 43) = ( 0.0000000 -0.2511039 0.7798839), wk = 0.0125000 k( 44) = ( 0.0000000 -0.2511039 -0.4085106), wk = 0.0125000 k( 45) = ( 0.0000000 -0.2511039 -0.1114120), wk = 0.0125000 k( 46) = ( 0.0000000 0.5022078 -0.3713733), wk = 0.0062500 k( 47) = ( 0.0000000 0.5022078 -0.0742747), wk = 0.0125000 k( 48) = ( 0.0000000 0.5022078 0.2228240), wk = 0.0125000 k( 49) = ( -0.2500000 0.0235197 0.1856866), wk = 0.0125000 k( 50) = ( -0.2500000 0.0235197 0.4827853), wk = 0.0125000 k( 51) = ( -0.2500000 0.0235197 0.7798839), wk = 0.0125000 k( 52) = ( -0.2500000 0.0235197 -0.4085106), wk = 0.0125000 k( 53) = ( -0.2500000 0.0235197 -0.1114120), wk = 0.0125000 k( 54) = ( -0.2500000 -0.2275842 0.3713733), wk = 0.0125000 k( 55) = ( -0.2500000 -0.2275842 0.6684719), wk = 0.0125000 k( 56) = ( -0.2500000 -0.2275842 0.9655705), wk = 0.0125000 k( 57) = ( -0.2500000 -0.2275842 -0.2228240), wk = 0.0125000 k( 58) = ( -0.2500000 -0.2275842 0.0742747), wk = 0.0125000 k( 59) = ( -0.2500000 0.5257275 -0.1856866), wk = 0.0125000 k( 60) = ( -0.2500000 0.5257275 0.1114120), wk = 0.0125000 k( 61) = ( -0.2500000 0.5257275 0.4085106), wk = 0.0125000 k( 62) = ( -0.2500000 0.5257275 -0.7798839), wk = 0.0125000 k( 63) = ( -0.2500000 0.5257275 -0.4827853), wk = 0.0125000 k( 64) = ( -0.2500000 0.2746236 0.2970986), wk = 0.0250000 k( 65) = ( -0.2500000 0.2746236 0.5941972), wk = 0.0250000 k( 66) = ( 0.5000000 -0.0470393 -0.3713733), wk = 0.0062500 k( 67) = ( 0.5000000 -0.0470393 -0.0742747), wk = 0.0125000 k( 68) = ( 0.5000000 -0.0470393 0.2228240), wk = 0.0125000 k( 69) = ( 0.5000000 -0.2981432 -0.1856866), wk = 0.0125000 k( 70) = ( 0.5000000 -0.2981432 0.1114120), wk = 0.0125000 k( 71) = ( 0.5000000 -0.2981432 0.4085106), wk = 0.0125000 k( 72) = ( 0.5000000 -0.2981432 -0.7798839), wk = 0.0125000 k( 73) = ( 0.5000000 -0.2981432 -0.4827853), wk = 0.0125000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0125000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0125000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0062500 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0125000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0125000 k( 12) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0125000 k( 13) = ( 0.2500000 -0.0000000 0.2000000), wk = 0.0125000 k( 14) = ( 0.2500000 -0.0000000 0.4000000), wk = 0.0125000 k( 15) = ( 0.2500000 -0.0000000 -0.4000000), wk = 0.0125000 k( 16) = ( 0.2500000 -0.0000000 -0.2000000), wk = 0.0125000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0125000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0125000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0125000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0125000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0125000 k( 22) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0125000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0125000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0125000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0125000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0125000 k( 27) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0250000 k( 30) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0062500 k( 31) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0125000 k( 32) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0125000 k( 33) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0125000 k( 34) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0125000 k( 35) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0125000 k( 36) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0125000 k( 37) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0125000 k( 38) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 39) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 k( 41) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0125000 k( 42) = ( 0.0000000 -0.2500000 0.4500000), wk = 0.0125000 k( 43) = ( 0.0000000 -0.2500000 0.6500000), wk = 0.0125000 k( 44) = ( 0.0000000 -0.2500000 -0.1500000), wk = 0.0125000 k( 45) = ( 0.0000000 -0.2500000 0.0500000), wk = 0.0125000 k( 46) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0062500 k( 47) = ( 0.0000000 0.5000000 -0.3000000), wk = 0.0125000 k( 48) = ( 0.0000000 0.5000000 -0.1000000), wk = 0.0125000 k( 49) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0125000 k( 50) = ( -0.2500000 0.0000000 0.4500000), wk = 0.0125000 k( 51) = ( -0.2500000 0.0000000 0.6500000), wk = 0.0125000 k( 52) = ( -0.2500000 0.0000000 -0.1500000), wk = 0.0125000 k( 53) = ( -0.2500000 0.0000000 0.0500000), wk = 0.0125000 k( 54) = ( -0.2500000 -0.2500000 0.5000000), wk = 0.0125000 k( 55) = ( -0.2500000 -0.2500000 0.7000000), wk = 0.0125000 k( 56) = ( -0.2500000 -0.2500000 0.9000000), wk = 0.0125000 k( 57) = ( -0.2500000 -0.2500000 0.1000000), wk = 0.0125000 k( 58) = ( -0.2500000 -0.2500000 0.3000000), wk = 0.0125000 k( 59) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0125000 k( 60) = ( -0.2500000 0.5000000 -0.0500000), wk = 0.0125000 k( 61) = ( -0.2500000 0.5000000 0.1500000), wk = 0.0125000 k( 62) = ( -0.2500000 0.5000000 -0.6500000), wk = 0.0125000 k( 63) = ( -0.2500000 0.5000000 -0.4500000), wk = 0.0125000 k( 64) = ( -0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 65) = ( -0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 66) = ( 0.5000000 -0.0000000 -0.5000000), wk = 0.0062500 k( 67) = ( 0.5000000 -0.0000000 -0.3000000), wk = 0.0125000 k( 68) = ( 0.5000000 -0.0000000 -0.1000000), wk = 0.0125000 k( 69) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0125000 k( 70) = ( 0.5000000 -0.2500000 -0.0500000), wk = 0.0125000 k( 71) = ( 0.5000000 -0.2500000 0.1500000), wk = 0.0125000 k( 72) = ( 0.5000000 -0.2500000 -0.6500000), wk = 0.0125000 k( 73) = ( 0.5000000 -0.2500000 -0.4500000), wk = 0.0125000 Dense grid: 277481 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 122617 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 430, 96) NL pseudopotentials 0.81 Mb ( 215, 248) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 3854) G-vector shells 0.01 Mb ( 1853) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.52 Mb ( 430, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.73 Mb ( 248, 2, 96) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 79.96217, renormalised to 80.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 15.8 secs per-process dynamical memory: 103.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 43.5 secs total energy = -433.71108565 Ry Harris-Foulkes estimate = -442.37385811 Ry estimated scf accuracy < 10.53063570 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 109.5 secs total energy = -426.47168722 Ry Harris-Foulkes estimate = -456.83058676 Ry estimated scf accuracy < 111.41434903 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 173.2 secs total energy = -441.17929244 Ry Harris-Foulkes estimate = -441.36594358 Ry estimated scf accuracy < 1.25773828 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.5 total cpu time spent up to now is 207.4 secs total energy = -441.06743773 Ry Harris-Foulkes estimate = -441.48021064 Ry estimated scf accuracy < 9.43713496 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 1.3 total cpu time spent up to now is 235.9 secs total energy = -441.21057670 Ry Harris-Foulkes estimate = -441.24303236 Ry estimated scf accuracy < 1.10956757 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 1.1 total cpu time spent up to now is 264.4 secs total energy = -441.18604817 Ry Harris-Foulkes estimate = -441.25059350 Ry estimated scf accuracy < 2.24901748 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 1.0 total cpu time spent up to now is 293.2 secs total energy = -441.13810160 Ry Harris-Foulkes estimate = -441.30717303 Ry estimated scf accuracy < 4.63541929 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 1.1 total cpu time spent up to now is 321.9 secs total energy = -441.20357481 Ry Harris-Foulkes estimate = -441.21113700 Ry estimated scf accuracy < 0.12307443 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 1.2 total cpu time spent up to now is 350.8 secs total energy = -441.20949395 Ry Harris-Foulkes estimate = -441.21534652 Ry estimated scf accuracy < 0.09032069 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 1.0 total cpu time spent up to now is 379.5 secs total energy = -441.20780898 Ry Harris-Foulkes estimate = -441.21282798 Ry estimated scf accuracy < 0.05384410 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-05, avg # of iterations = 1.0 total cpu time spent up to now is 407.6 secs total energy = -441.21038460 Ry Harris-Foulkes estimate = -441.21102627 Ry estimated scf accuracy < 0.00449635 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-06, avg # of iterations = 3.8 total cpu time spent up to now is 449.0 secs total energy = -441.21118923 Ry Harris-Foulkes estimate = -441.21139336 Ry estimated scf accuracy < 0.00341453 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-06, avg # of iterations = 1.0 total cpu time spent up to now is 477.6 secs total energy = -441.21124880 Ry Harris-Foulkes estimate = -441.21129263 Ry estimated scf accuracy < 0.00047781 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-07, avg # of iterations = 3.0 total cpu time spent up to now is 515.2 secs total energy = -441.21129846 Ry Harris-Foulkes estimate = -441.21134665 Ry estimated scf accuracy < 0.00034274 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-07, avg # of iterations = 1.0 total cpu time spent up to now is 543.7 secs total energy = -441.21129493 Ry Harris-Foulkes estimate = -441.21131721 Ry estimated scf accuracy < 0.00045086 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-07, avg # of iterations = 1.0 total cpu time spent up to now is 572.0 secs total energy = -441.21130294 Ry Harris-Foulkes estimate = -441.21131006 Ry estimated scf accuracy < 0.00019990 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 599.9 secs total energy = -441.21126150 Ry Harris-Foulkes estimate = -441.21134707 Ry estimated scf accuracy < 0.00422037 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 628.6 secs total energy = -441.21129857 Ry Harris-Foulkes estimate = -441.21131454 Ry estimated scf accuracy < 0.00054726 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 657.2 secs total energy = -441.21130586 Ry Harris-Foulkes estimate = -441.21131124 Ry estimated scf accuracy < 0.00004829 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 686.0 secs total energy = -441.21130872 Ry Harris-Foulkes estimate = -441.21130906 Ry estimated scf accuracy < 0.00000911 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 3.2 total cpu time spent up to now is 727.0 secs total energy = -441.21131073 Ry Harris-Foulkes estimate = -441.21131136 Ry estimated scf accuracy < 0.00000856 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 1.0 total cpu time spent up to now is 755.1 secs total energy = -441.21131038 Ry Harris-Foulkes estimate = -441.21131087 Ry estimated scf accuracy < 0.00000212 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-09, avg # of iterations = 2.0 total cpu time spent up to now is 787.1 secs total energy = -441.21131049 Ry Harris-Foulkes estimate = -441.21131051 Ry estimated scf accuracy < 0.00000077 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-10, avg # of iterations = 1.1 total cpu time spent up to now is 816.6 secs total energy = -441.21131029 Ry Harris-Foulkes estimate = -441.21131053 Ry estimated scf accuracy < 0.00000056 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-10, avg # of iterations = 3.5 total cpu time spent up to now is 861.0 secs total energy = -441.21131041 Ry Harris-Foulkes estimate = -441.21131047 Ry estimated scf accuracy < 0.00000239 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-10, avg # of iterations = 1.6 total cpu time spent up to now is 890.4 secs total energy = -441.21131042 Ry Harris-Foulkes estimate = -441.21131052 Ry estimated scf accuracy < 0.00000195 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-10, avg # of iterations = 1.0 total cpu time spent up to now is 918.5 secs total energy = -441.21131044 Ry Harris-Foulkes estimate = -441.21131045 Ry estimated scf accuracy < 0.00000011 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 1.0 total cpu time spent up to now is 946.0 secs total energy = -441.21131043 Ry Harris-Foulkes estimate = -441.21131045 Ry estimated scf accuracy < 0.00000015 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 1.4 total cpu time spent up to now is 974.9 secs total energy = -441.21131043 Ry Harris-Foulkes estimate = -441.21131043 Ry estimated scf accuracy < 0.00000009 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 1.4 total cpu time spent up to now is 1004.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15359 PWs) bands (ev): -29.4007 -29.4007 -29.4000 -29.4000 -17.5457 -17.5457 -17.4953 -17.4953 -17.4668 -17.4668 -17.4522 -17.4522 -17.3715 -17.3715 -17.3702 -17.3702 -17.3666 -17.3666 -17.3652 -17.3652 -14.3850 -14.3850 -14.3714 -14.3714 -13.0530 -13.0530 -13.0466 -13.0466 -12.8133 -12.8133 -12.8052 -12.8052 -12.7443 -12.7443 -12.7409 -12.7409 -5.0706 -5.0706 -4.9397 -4.9397 -4.4476 -4.4476 -4.3273 -4.3273 -4.2371 -4.2371 -3.9219 -3.9219 -3.0566 -3.0566 -3.0079 -3.0079 -2.8360 -2.8360 -2.8252 -2.8252 -2.7994 -2.7994 -2.6487 -2.6487 -2.6303 -2.6303 -2.5434 -2.5434 -2.5152 -2.5152 -2.5081 -2.5081 -2.4863 -2.4863 -2.4860 -2.4860 -2.4153 -2.4153 -2.3858 -2.3858 -2.3826 -2.3826 -2.3219 -2.3219 -2.3193 -2.3193 -2.3055 -2.3055 -2.2467 -2.2467 -2.2308 -2.2308 -1.4606 -1.4606 -1.4082 -1.4082 -1.2130 -1.2130 -1.1395 -1.1395 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 0.9962 0.9962 0.9678 0.9678 0.9596 0.9596 0.2150 0.2150 0.1849 0.1849 0.0762 0.0762 0.0011 0.0011 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2971 ( 15330 PWs) bands (ev): -29.4006 -29.4006 -29.4000 -29.4000 -17.5292 -17.5292 -17.4847 -17.4847 -17.4711 -17.4711 -17.4608 -17.4608 -17.3837 -17.3837 -17.3833 -17.3833 -17.3628 -17.3628 -17.3602 -17.3602 -14.3818 -14.3818 -14.3710 -14.3710 -13.0521 -13.0521 -13.0469 -13.0469 -12.8122 -12.8122 -12.8056 -12.8056 -12.7442 -12.7442 -12.7414 -12.7414 -5.0749 -5.0749 -4.9764 -4.9764 -4.4738 -4.4738 -4.3924 -4.3924 -4.1942 -4.1942 -3.9257 -3.9257 -2.9574 -2.9574 -2.9272 -2.9272 -2.8322 -2.8322 -2.7951 -2.7951 -2.7688 -2.7688 -2.6376 -2.6376 -2.6134 -2.6134 -2.5739 -2.5739 -2.5490 -2.5490 -2.5360 -2.5360 -2.5003 -2.5003 -2.4429 -2.4429 -2.4309 -2.4309 -2.3994 -2.3994 -2.3689 -2.3689 -2.3586 -2.3586 -2.3329 -2.3329 -2.3059 -2.3059 -2.2001 -2.2001 -2.1446 -2.1446 -1.5162 -1.5162 -1.4647 -1.4647 -1.2524 -1.2524 -1.2155 -1.2155 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 0.9995 0.9995 0.9988 0.9988 0.9879 0.9879 0.8971 0.8971 0.8033 0.8033 0.3807 0.3807 0.0781 0.0781 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 0.5942 ( 15306 PWs) bands (ev): -29.4004 -29.4004 -29.4002 -29.4002 -17.4863 -17.4863 -17.4770 -17.4770 -17.4723 -17.4723 -17.4560 -17.4560 -17.4277 -17.4277 -17.4160 -17.4160 -17.3523 -17.3523 -17.3518 -17.3518 -14.3755 -14.3755 -14.3714 -14.3714 -13.0500 -13.0500 -13.0480 -13.0480 -12.8095 -12.8095 -12.8070 -12.8070 -12.7437 -12.7437 -12.7426 -12.7426 -5.0744 -5.0744 -5.0409 -5.0409 -4.5077 -4.5077 -4.4832 -4.4832 -4.0887 -4.0887 -3.9760 -3.9760 -2.8462 -2.8462 -2.7961 -2.7961 -2.7599 -2.7599 -2.7329 -2.7329 -2.7251 -2.7251 -2.6441 -2.6441 -2.6352 -2.6352 -2.6197 -2.6197 -2.5579 -2.5579 -2.5398 -2.5398 -2.5050 -2.5050 -2.4849 -2.4849 -2.4281 -2.4281 -2.4211 -2.4211 -2.3917 -2.3917 -2.3568 -2.3568 -2.3008 -2.3008 -2.2719 -2.2719 -2.1121 -2.1121 -2.0722 -2.0722 -1.6076 -1.6076 -1.5738 -1.5738 -1.3400 -1.3400 -1.3344 -1.3344 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 0.9985 0.9985 0.9975 0.9975 0.9790 0.9790 0.7808 0.7808 0.0550 0.0550 0.0069 0.0069 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 0.2511 0.1857 ( 15340 PWs) bands (ev): -29.4006 -29.4006 -29.4000 -29.4000 -17.5381 -17.5381 -17.4996 -17.4996 -17.4628 -17.4628 -17.4512 -17.4512 -17.3772 -17.3772 -17.3750 -17.3750 -17.3666 -17.3666 -17.3641 -17.3641 -14.3835 -14.3835 -14.3726 -14.3726 -13.0519 -13.0519 -13.0468 -13.0468 -12.8122 -12.8122 -12.8058 -12.8058 -12.7434 -12.7434 -12.7406 -12.7406 -5.0694 -5.0694 -4.9735 -4.9735 -4.4616 -4.4616 -4.3783 -4.3783 -4.1934 -4.1934 -3.9404 -3.9404 -2.9763 -2.9763 -2.9647 -2.9647 -2.8698 -2.8698 -2.7894 -2.7894 -2.7176 -2.7176 -2.6296 -2.6296 -2.6192 -2.6192 -2.5938 -2.5938 -2.5597 -2.5597 -2.5402 -2.5402 -2.4754 -2.4754 -2.4545 -2.4545 -2.4310 -2.4310 -2.3976 -2.3976 -2.3746 -2.3746 -2.3479 -2.3479 -2.3311 -2.3311 -2.3089 -2.3089 -2.2076 -2.2076 -2.1519 -2.1519 -1.5096 -1.5096 -1.4608 -1.4608 -1.2350 -1.2350 -1.1913 -1.1913 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 0.9998 0.9998 0.9988 0.9988 0.9863 0.9863 0.9298 0.9298 0.6509 0.6509 0.3502 0.3502 0.0953 0.0953 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2511 0.4828 ( 15320 PWs) bands (ev): -29.4005 -29.4005 -29.4001 -29.4001 -17.5146 -17.5146 -17.4953 -17.4953 -17.4668 -17.4668 -17.4482 -17.4482 -17.4028 -17.4028 -17.3945 -17.3945 -17.3614 -17.3614 -17.3537 -17.3537 -14.3792 -14.3792 -14.3726 -14.3726 -13.0506 -13.0506 -13.0473 -13.0473 -12.8104 -12.8104 -12.8066 -12.8066 -12.7432 -12.7432 -12.7413 -12.7413 -5.0723 -5.0723 -5.0191 -5.0191 -4.4941 -4.4941 -4.4398 -4.4398 -4.1259 -4.1259 -3.9636 -3.9636 -2.9046 -2.9046 -2.8662 -2.8662 -2.8366 -2.8366 -2.7222 -2.7222 -2.7045 -2.7045 -2.6787 -2.6787 -2.6231 -2.6231 -2.5968 -2.5968 -2.5715 -2.5715 -2.5114 -2.5114 -2.4857 -2.4857 -2.4470 -2.4470 -2.4221 -2.4221 -2.4102 -2.4102 -2.3888 -2.3888 -2.3751 -2.3751 -2.3171 -2.3171 -2.3073 -2.3073 -2.1399 -2.1399 -2.0863 -2.0863 -1.5889 -1.5889 -1.5494 -1.5494 -1.2957 -1.2957 -1.2595 -1.2595 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 0.9996 0.9996 0.9977 0.9977 0.9945 0.9945 0.9741 0.9741 0.9320 0.9320 0.1620 0.1620 0.0862 0.0862 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 0.2511 0.7799 ( 15335 PWs) bands (ev): -29.4004 -29.4004 -29.4003 -29.4003 -17.5067 -17.5067 -17.4922 -17.4922 -17.4521 -17.4521 -17.4397 -17.4397 -17.4296 -17.4296 -17.4127 -17.4127 -17.3568 -17.3568 -17.3487 -17.3487 -14.3761 -14.3761 -14.3738 -14.3738 -13.0499 -13.0499 -13.0478 -13.0478 -12.8091 -12.8091 -12.8075 -12.8075 -12.7431 -12.7431 -12.7416 -12.7416 -5.0711 -5.0711 -5.0396 -5.0396 -4.5090 -4.5090 -4.4706 -4.4706 -4.0689 -4.0689 -4.0005 -4.0005 -2.8527 -2.8527 -2.8110 -2.8110 -2.7841 -2.7841 -2.7308 -2.7308 -2.6951 -2.6951 -2.6728 -2.6728 -2.6492 -2.6492 -2.6131 -2.6131 -2.5649 -2.5649 -2.5392 -2.5392 -2.4957 -2.4957 -2.4690 -2.4690 -2.4425 -2.4425 -2.4073 -2.4073 -2.3845 -2.3845 -2.3740 -2.3740 -2.2870 -2.2870 -2.2808 -2.2808 -2.1251 -2.1251 -2.0671 -2.0671 -1.6162 -1.6162 -1.5448 -1.5448 -1.3524 -1.3524 -1.3066 -1.3066 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 0.9999 0.9999 0.9995 0.9995 0.9932 0.9932 0.9647 0.9647 0.9266 0.9266 0.0207 0.0207 0.0132 0.0132 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 0.2511-0.4085 ( 15322 PWs) bands (ev): -29.4006 -29.4006 -29.4001 -29.4001 -17.5215 -17.5215 -17.4951 -17.4951 -17.4647 -17.4647 -17.4539 -17.4539 -17.3955 -17.3955 -17.3848 -17.3848 -17.3648 -17.3648 -17.3561 -17.3561 -14.3802 -14.3802 -14.3727 -14.3727 -13.0509 -13.0509 -13.0472 -13.0472 -12.8109 -12.8109 -12.8063 -12.8063 -12.7433 -12.7433 -12.7411 -12.7411 -5.0697 -5.0697 -5.0098 -5.0098 -4.4809 -4.4809 -4.4296 -4.4296 -4.1429 -4.1429 -3.9601 -3.9601 -2.9401 -2.9401 -2.8732 -2.8732 -2.8340 -2.8340 -2.7300 -2.7300 -2.6992 -2.6992 -2.6865 -2.6865 -2.6360 -2.6360 -2.5669 -2.5669 -2.5527 -2.5527 -2.5209 -2.5209 -2.4958 -2.4958 -2.4804 -2.4804 -2.4483 -2.4483 -2.3982 -2.3982 -2.3814 -2.3814 -2.3715 -2.3715 -2.3319 -2.3319 -2.2838 -2.2838 -2.1502 -2.1502 -2.0988 -2.0988 -1.5678 -1.5678 -1.5286 -1.5286 -1.2714 -1.2714 -1.2510 -1.2510 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 0.9997 0.9997 0.9869 0.9869 0.9562 0.9562 0.9135 0.9135 0.3652 0.3652 0.0164 0.0164 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 0.2511-0.1114 ( 15335 PWs) bands (ev): -29.4007 -29.4007 -29.4000 -29.4000 -17.5414 -17.5414 -17.5007 -17.5007 -17.4621 -17.4621 -17.4492 -17.4492 -17.3791 -17.3791 -17.3724 -17.3724 -17.3665 -17.3665 -17.3626 -17.3626 -14.3841 -14.3841 -14.3727 -14.3727 -13.0521 -13.0521 -13.0467 -13.0467 -12.8124 -12.8124 -12.8057 -12.8057 -12.7434 -12.7434 -12.7405 -12.7405 -5.0691 -5.0691 -4.9654 -4.9654 -4.4577 -4.4577 -4.3672 -4.3672 -4.2031 -4.2031 -3.9370 -3.9370 -2.9912 -2.9912 -2.9730 -2.9730 -2.8669 -2.8669 -2.8106 -2.8106 -2.7257 -2.7257 -2.6343 -2.6343 -2.6075 -2.6075 -2.5928 -2.5928 -2.5592 -2.5592 -2.5398 -2.5398 -2.4814 -2.4814 -2.4522 -2.4522 -2.4210 -2.4210 -2.3983 -2.3983 -2.3745 -2.3745 -2.3400 -2.3400 -2.3279 -2.3279 -2.3130 -2.3130 -2.2177 -2.2177 -2.1699 -2.1699 -1.4939 -1.4939 -1.4444 -1.4444 -1.2311 -1.2311 -1.1800 -1.1800 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 0.9997 0.9997 0.9975 0.9975 0.9869 0.9869 0.9292 0.9292 0.5091 0.5091 0.2993 0.2993 0.1253 0.1253 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5022-0.3714 ( 15336 PWs) bands (ev): -29.4005 -29.4005 -29.4001 -29.4001 -17.5281 -17.5281 -17.5048 -17.5048 -17.4635 -17.4635 -17.4460 -17.4460 -17.3855 -17.3855 -17.3766 -17.3766 -17.3655 -17.3655 -17.3654 -17.3654 -14.3814 -14.3814 -14.3744 -14.3744 -13.0505 -13.0505 -13.0472 -13.0472 -12.8107 -12.8107 -12.8066 -12.8066 -12.7424 -12.7424 -12.7404 -12.7404 -5.0619 -5.0619 -5.0155 -5.0155 -4.4691 -4.4691 -4.4226 -4.4226 -4.1315 -4.1315 -3.9807 -3.9807 -2.9432 -2.9432 -2.9350 -2.9350 -2.8169 -2.8169 -2.7573 -2.7573 -2.6828 -2.6828 -2.6687 -2.6687 -2.6288 -2.6288 -2.5995 -2.5995 -2.5359 -2.5359 -2.5098 -2.5098 -2.4835 -2.4835 -2.4735 -2.4735 -2.4417 -2.4417 -2.4100 -2.4100 -2.3807 -2.3807 -2.3556 -2.3556 -2.3393 -2.3393 -2.3051 -2.3051 -2.1386 -2.1386 -2.0990 -2.0990 -1.5733 -1.5733 -1.5526 -1.5526 -1.2464 -1.2464 -1.2313 -1.2313 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 0.9999 0.9999 0.9995 0.9995 0.9944 0.9944 0.9540 0.9540 0.7663 0.7663 0.4974 0.4974 0.0742 0.0742 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 = 0.0000-0.5022-0.0743 ( 15334 PWs) bands (ev): -29.4005 -29.4005 -29.4001 -29.4001 -17.5315 -17.5315 -17.5041 -17.5041 -17.4516 -17.4516 -17.4472 -17.4472 -17.3969 -17.3969 -17.3862 -17.3862 -17.3655 -17.3655 -17.3523 -17.3523 -14.3815 -14.3815 -14.3744 -14.3744 -13.0507 -13.0507 -13.0471 -13.0471 -12.8107 -12.8107 -12.8066 -12.8066 -12.7425 -12.7425 -12.7402 -12.7402 -5.0679 -5.0679 -5.0051 -5.0051 -4.4795 -4.4795 -4.4232 -4.4232 -4.1389 -4.1389 -3.9664 -3.9664 -2.9316 -2.9316 -2.8694 -2.8694 -2.8498 -2.8498 -2.7742 -2.7742 -2.6987 -2.6987 -2.6600 -2.6600 -2.6403 -2.6403 -2.6084 -2.6084 -2.5443 -2.5443 -2.5215 -2.5215 -2.4762 -2.4762 -2.4698 -2.4698 -2.4628 -2.4628 -2.3924 -2.3924 -2.3824 -2.3824 -2.3696 -2.3696 -2.3104 -2.3104 -2.2949 -2.2949 -2.1774 -2.1774 -2.1040 -2.1040 -1.5540 -1.5540 -1.4923 -1.4923 -1.2799 -1.2799 -1.2439 -1.2439 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 0.9999 0.9999 0.9999 0.9999 0.9800 0.9800 0.9590 0.9590 0.9017 0.9017 0.1053 0.1053 0.0363 0.0363 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 = 0.0000-0.5022 0.2228 ( 15324 PWs) bands (ev): -29.4005 -29.4005 -29.4001 -29.4001 -17.5294 -17.5294 -17.5046 -17.5046 -17.4606 -17.4606 -17.4443 -17.4443 -17.3938 -17.3938 -17.3767 -17.3767 -17.3675 -17.3675 -17.3584 -17.3584 -14.3815 -14.3815 -14.3744 -14.3744 -13.0506 -13.0506 -13.0471 -13.0471 -12.8107 -12.8107 -12.8066 -12.8066 -12.7424 -12.7424 -12.7403 -12.7403 -5.0645 -5.0645 -5.0113 -5.0113 -4.4735 -4.4735 -4.4220 -4.4220 -4.1353 -4.1353 -3.9746 -3.9746 -2.9408 -2.9408 -2.9083 -2.9083 -2.8452 -2.8452 -2.7312 -2.7312 -2.7077 -2.7077 -2.6633 -2.6633 -2.6272 -2.6272 -2.6084 -2.6084 -2.5523 -2.5523 -2.5205 -2.5205 -2.4803 -2.4803 -2.4563 -2.4563 -2.4274 -2.4274 -2.4089 -2.4089 -2.3842 -2.3842 -2.3693 -2.3693 -2.3300 -2.3300 -2.3037 -2.3037 -2.1504 -2.1504 -2.1020 -2.1020 -1.5718 -1.5718 -1.5255 -1.5255 -1.2616 -1.2616 -1.2320 -1.2320 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 0.9998 0.9998 0.9984 0.9984 0.9939 0.9939 0.9640 0.9640 0.8994 0.8994 0.3327 0.3327 0.0674 0.0674 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0235 0.1857 ( 15340 PWs) bands (ev): -29.4006 -29.4006 -29.4000 -29.4000 -17.5381 -17.5381 -17.4996 -17.4996 -17.4628 -17.4628 -17.4513 -17.4513 -17.3772 -17.3772 -17.3750 -17.3750 -17.3666 -17.3666 -17.3641 -17.3641 -14.3835 -14.3835 -14.3726 -14.3726 -13.0519 -13.0519 -13.0468 -13.0468 -12.8122 -12.8122 -12.8058 -12.8058 -12.7434 -12.7434 -12.7406 -12.7406 -5.0694 -5.0694 -4.9735 -4.9735 -4.4616 -4.4616 -4.3783 -4.3783 -4.1934 -4.1934 -3.9403 -3.9403 -2.9763 -2.9763 -2.9647 -2.9647 -2.8698 -2.8698 -2.7894 -2.7894 -2.7176 -2.7176 -2.6296 -2.6296 -2.6192 -2.6192 -2.5938 -2.5938 -2.5597 -2.5597 -2.5402 -2.5402 -2.4754 -2.4754 -2.4544 -2.4544 -2.4310 -2.4310 -2.3977 -2.3977 -2.3745 -2.3745 -2.3480 -2.3480 -2.3311 -2.3311 -2.3088 -2.3088 -2.2076 -2.2076 -2.1520 -2.1520 -1.5096 -1.5096 -1.4608 -1.4608 -1.2350 -1.2350 -1.1913 -1.1913 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 0.9998 0.9998 0.9988 0.9988 0.9863 0.9863 0.9294 0.9294 0.6513 0.6513 0.3501 0.3501 0.0950 0.0950 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0235 0.4828 ( 15320 PWs) bands (ev): -29.4005 -29.4005 -29.4001 -29.4001 -17.5157 -17.5157 -17.4940 -17.4940 -17.4642 -17.4642 -17.4510 -17.4510 -17.4055 -17.4055 -17.3916 -17.3916 -17.3617 -17.3617 -17.3535 -17.3535 -14.3789 -14.3789 -14.3729 -14.3729 -13.0506 -13.0506 -13.0474 -13.0474 -12.8104 -12.8104 -12.8066 -12.8066 -12.7432 -12.7432 -12.7413 -12.7413 -5.0696 -5.0696 -5.0215 -5.0215 -4.4892 -4.4892 -4.4459 -4.4459 -4.1219 -4.1219 -3.9697 -3.9697 -2.9216 -2.9216 -2.8525 -2.8525 -2.7939 -2.7939 -2.7330 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0.0000 0.0000 0.0000 k = 0.2500-0.0235 0.7799 ( 15335 PWs) bands (ev): -29.4004 -29.4004 -29.4003 -29.4003 -17.5064 -17.5064 -17.4923 -17.4923 -17.4534 -17.4534 -17.4416 -17.4416 -17.4222 -17.4222 -17.4171 -17.4171 -17.3568 -17.3568 -17.3486 -17.3486 -14.3763 -14.3763 -14.3736 -14.3736 -13.0499 -13.0499 -13.0478 -13.0478 -12.8091 -12.8091 -12.8075 -12.8075 -12.7431 -12.7431 -12.7416 -12.7416 -5.0722 -5.0722 -5.0387 -5.0387 -4.5102 -4.5102 -4.4692 -4.4692 -4.0705 -4.0705 -3.9983 -3.9983 -2.8470 -2.8470 -2.8177 -2.8177 -2.7737 -2.7737 -2.7386 -2.7386 -2.7150 -2.7150 -2.6838 -2.6838 -2.6338 -2.6338 -2.6140 -2.6140 -2.5500 -2.5500 -2.5367 -2.5367 -2.4886 -2.4886 -2.4688 -2.4688 -2.4452 -2.4452 -2.4113 -2.4113 -2.3868 -2.3868 -2.3719 -2.3719 -2.2903 -2.2903 -2.2786 -2.2786 -2.1287 -2.1287 -2.0658 -2.0658 -1.6159 -1.6159 -1.5480 -1.5480 -1.3504 -1.3504 -1.3057 -1.3057 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 0.9999 0.9999 0.9996 0.9996 0.9949 0.9949 0.9702 0.9702 0.9157 0.9157 0.0262 0.0262 0.0113 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0235-0.4085 ( 15322 PWs) bands (ev): -29.4006 -29.4006 -29.4001 -29.4001 -17.5208 -17.5208 -17.4963 -17.4963 -17.4665 -17.4665 -17.4513 -17.4513 -17.3952 -17.3952 -17.3857 -17.3857 -17.3639 -17.3639 -17.3568 -17.3568 -14.3804 -14.3804 -14.3725 -14.3725 -13.0510 -13.0510 -13.0472 -13.0472 -12.8110 -12.8110 -12.8063 -12.8063 -12.7432 -12.7432 -12.7411 -12.7411 -5.0716 -5.0716 -5.0082 -5.0082 -4.4850 -4.4850 -4.4242 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0.9286 0.2965 0.2965 0.1395 0.1395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0235-0.1114 ( 15335 PWs) bands (ev): -29.4007 -29.4007 -29.4000 -29.4000 -17.5414 -17.5414 -17.5006 -17.5006 -17.4620 -17.4620 -17.4494 -17.4494 -17.3777 -17.3777 -17.3733 -17.3733 -17.3684 -17.3684 -17.3613 -17.3613 -14.3841 -14.3841 -14.3727 -14.3727 -13.0521 -13.0521 -13.0467 -13.0467 -12.8124 -12.8124 -12.8057 -12.8057 -12.7434 -12.7434 -12.7405 -12.7405 -5.0690 -5.0690 -4.9655 -4.9655 -4.4574 -4.4574 -4.3679 -4.3679 -4.2026 -4.2026 -3.9376 -3.9376 -2.9862 -2.9862 -2.9763 -2.9763 -2.8653 -2.8653 -2.8120 -2.8120 -2.7290 -2.7290 -2.6285 -2.6285 -2.6140 -2.6140 -2.5929 -2.5929 -2.5550 -2.5550 -2.5309 -2.5309 -2.4796 -2.4796 -2.4665 -2.4665 -2.4300 -2.4300 -2.3911 -2.3911 -2.3766 -2.3766 -2.3433 -2.3433 -2.3255 -2.3255 -2.3051 -2.3051 -2.2201 -2.2201 -2.1687 -2.1687 -1.4933 -1.4933 -1.4440 -1.4440 -1.2303 -1.2303 -1.1817 -1.1817 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 0.9999 0.9999 0.9987 0.9987 0.9780 0.9780 0.9385 0.9385 0.5697 0.5697 0.2635 0.2635 0.0742 0.0742 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2276 0.3714 ( 15340 PWs) bands (ev): -29.4005 -29.4005 -29.4001 -29.4001 -17.5318 -17.5318 -17.5042 -17.5042 -17.4512 -17.4512 -17.4457 -17.4457 -17.4002 -17.4002 -17.3856 -17.3856 -17.3646 -17.3646 -17.3521 -17.3521 -14.3815 -14.3815 -14.3744 -14.3744 -13.0507 -13.0507 -13.0471 -13.0471 -12.8107 -12.8107 -12.8066 -12.8066 -12.7426 -12.7426 -12.7402 -12.7402 -5.0685 -5.0685 -5.0041 -5.0041 -4.4806 -4.4806 -4.4231 -4.4231 -4.1401 -4.1401 -3.9648 -3.9648 -2.9209 -2.9209 -2.8806 -2.8806 -2.8371 -2.8371 -2.7934 -2.7934 -2.6803 -2.6803 -2.6639 -2.6639 -2.6449 -2.6449 -2.6060 -2.6060 -2.5619 -2.5619 -2.5254 -2.5254 -2.4718 -2.4718 -2.4630 -2.4630 -2.4517 -2.4517 -2.3977 -2.3977 -2.3814 -2.3814 -2.3693 -2.3693 -2.3091 -2.3091 -2.2983 -2.2983 -2.1778 -2.1778 -2.1069 -2.1069 -1.5524 -1.5524 -1.4854 -1.4854 -1.2844 -1.2844 -1.2446 -1.2446 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 0.9999 0.9999 0.9999 0.9999 0.9997 0.9997 0.9863 0.9863 0.9563 0.9563 0.8995 0.8995 0.0970 0.0970 0.0463 0.0463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2276 0.6685 ( 15310 PWs) bands (ev): -29.4004 -29.4004 -29.4003 -29.4003 -17.4891 -17.4891 -17.4755 -17.4755 -17.4562 -17.4562 -17.4482 -17.4482 -17.4361 -17.4361 -17.4334 -17.4334 -17.3520 -17.3520 -17.3495 -17.3495 -14.3740 -14.3740 -14.3724 -14.3724 -13.0498 -13.0498 -13.0481 -13.0481 -12.8090 -12.8090 -12.8073 -12.8073 -12.7434 -12.7434 -12.7427 -12.7427 -5.0786 -5.0786 -5.0442 -5.0442 -4.5313 -4.5313 -4.4742 -4.4742 -4.0517 -4.0517 -4.0069 -4.0069 -2.8152 -2.8152 -2.8072 -2.8072 -2.7579 -2.7579 -2.7265 -2.7265 -2.6767 -2.6767 -2.6639 -2.6639 -2.6376 -2.6376 -2.6279 -2.6279 -2.5460 -2.5460 -2.5306 -2.5306 -2.5071 -2.5071 -2.4999 -2.4999 -2.4336 -2.4336 -2.4266 -2.4266 -2.3928 -2.3928 -2.3887 -2.3887 -2.2685 -2.2685 -2.2660 -2.2660 -2.0980 -2.0980 -2.0701 -2.0701 -1.6291 -1.6291 -1.5675 -1.5675 -1.3881 -1.3881 -1.3243 -1.3243 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 0.9990 0.9990 0.9983 0.9983 0.9806 0.9806 0.9738 0.9738 0.0054 0.0054 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2276 0.9656 ( 15323 PWs) bands (ev): -29.4005 -29.4005 -29.4002 -29.4002 -17.5110 -17.5110 -17.4869 -17.4869 -17.4563 -17.4563 -17.4503 -17.4503 -17.4180 -17.4180 -17.4087 -17.4087 -17.3572 -17.3572 -17.3498 -17.3498 -14.3773 -14.3773 -14.3727 -14.3727 -13.0503 -13.0503 -13.0476 -13.0476 -12.8098 -12.8098 -12.8069 -12.8069 -12.7433 -12.7433 -12.7416 -12.7416 -5.0756 -5.0756 -5.0284 -5.0284 -4.5117 -4.5117 -4.4562 -4.4562 -4.0978 -4.0978 -3.9769 -3.9769 -2.8605 -2.8605 -2.8377 -2.8377 -2.7868 -2.7868 -2.7403 -2.7403 -2.6983 -2.6983 -2.6576 -2.6576 -2.6394 -2.6394 -2.6113 -2.6113 -2.5646 -2.5646 -2.5335 -2.5335 -2.4887 -2.4887 -2.4759 -2.4759 -2.4343 -2.4343 -2.4137 -2.4137 -2.3904 -2.3904 -2.3848 -2.3848 -2.2888 -2.2888 -2.2819 -2.2819 -2.1361 -2.1361 -2.0729 -2.0729 -1.6054 -1.6054 -1.5313 -1.5313 -1.3460 -1.3460 -1.2919 -1.2919 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 0.9991 0.9991 0.9957 0.9957 0.9769 0.9769 0.9656 0.9656 0.0235 0.0235 0.0143 0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2276-0.2228 ( 15337 PWs) bands (ev): -29.4006 -29.4006 -29.4001 -29.4001 -17.5473 -17.5473 -17.5171 -17.5171 -17.4477 -17.4477 -17.4378 -17.4378 -17.3870 -17.3870 -17.3727 -17.3727 -17.3680 -17.3680 -17.3552 -17.3552 -14.3853 -14.3853 -14.3763 -14.3763 -13.0510 -13.0510 -13.0467 -13.0467 -12.8116 -12.8116 -12.8065 -12.8065 -12.7417 -12.7417 -12.7390 -12.7390 -5.0600 -5.0600 -4.9798 -4.9798 -4.4506 -4.4506 -4.3827 -4.3827 -4.1724 -4.1724 -3.9687 -3.9687 -2.9722 -2.9722 -2.9450 -2.9450 -2.8864 -2.8864 -2.8187 -2.8187 -2.6758 -2.6758 -2.6464 -2.6464 -2.6332 -2.6332 -2.6176 -2.6176 -2.5495 -2.5495 -2.5384 -2.5384 -2.4975 -2.4975 -2.4677 -2.4677 -2.4302 -2.4302 -2.3805 -2.3805 -2.3723 -2.3723 -2.3486 -2.3486 -2.3177 -2.3177 -2.3054 -2.3054 -2.2119 -2.2119 -2.1571 -2.1571 -1.4962 -1.4962 -1.4468 -1.4468 -1.2346 -1.2346 -1.1949 -1.1949 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 0.9999 0.9999 0.9987 0.9987 0.9532 0.9532 0.9178 0.9178 0.6618 0.6618 0.1681 0.1681 0.0758 0.0758 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2276 0.0743 ( 15337 PWs) bands (ev): -29.4006 -29.4006 -29.4001 -29.4001 -17.5556 -17.5556 -17.5238 -17.5238 -17.4453 -17.4453 -17.4320 -17.4320 -17.3802 -17.3802 -17.3784 -17.3784 -17.3587 -17.3587 -17.3572 -17.3572 -14.3876 -14.3876 -14.3776 -14.3776 -13.0511 -13.0511 -13.0465 -13.0465 -12.8120 -12.8120 -12.8064 -12.8064 -12.7410 -12.7410 -12.7383 -12.7383 -5.0544 -5.0544 -4.9645 -4.9645 -4.4324 -4.4324 -4.3523 -4.3523 -4.1910 -4.1910 -3.9772 -3.9772 -3.0087 -3.0087 -2.9910 -2.9910 -2.9025 -2.9025 -2.8306 -2.8306 -2.6715 -2.6715 -2.6391 -2.6391 -2.6297 -2.6297 -2.6106 -2.6106 -2.5494 -2.5494 -2.5321 -2.5321 -2.5183 -2.5183 -2.4996 -2.4996 -2.4100 -2.4100 -2.3695 -2.3695 -2.3632 -2.3632 -2.3358 -2.3358 -2.3122 -2.3122 -2.3036 -2.3036 -2.2289 -2.2289 -2.2032 -2.2032 -1.4629 -1.4629 -1.4244 -1.4244 -1.2106 -1.2106 -1.1605 -1.1605 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 0.9944 0.9944 0.9008 0.9008 0.8515 0.8515 0.4338 0.4338 0.1186 0.1186 0.0667 0.0667 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5257-0.1857 ( 15333 PWs) bands (ev): -29.4005 -29.4005 -29.4002 -29.4002 -17.5111 -17.5111 -17.4931 -17.4931 -17.4618 -17.4618 -17.4462 -17.4462 -17.4162 -17.4162 -17.3988 -17.3988 -17.3592 -17.3592 -17.3513 -17.3513 -14.3777 -14.3777 -14.3732 -14.3732 -13.0503 -13.0503 -13.0475 -13.0475 -12.8099 -12.8099 -12.8070 -12.8070 -12.7432 -12.7432 -12.7414 -12.7414 -5.0696 -5.0696 -5.0310 -5.0310 -4.4974 -4.4974 -4.4587 -4.4587 -4.1007 -4.1007 -3.9809 -3.9809 -2.8985 -2.8985 -2.8365 -2.8365 -2.7647 -2.7647 -2.7332 -2.7332 -2.7023 -2.7023 -2.6800 -2.6800 -2.6495 -2.6495 -2.5833 -2.5833 -2.5609 -2.5609 -2.5417 -2.5417 -2.5146 -2.5146 -2.4625 -2.4625 -2.4372 -2.4372 -2.3999 -2.3999 -2.3893 -2.3893 -2.3747 -2.3747 -2.3148 -2.3148 -2.2765 -2.2765 -2.1185 -2.1185 -2.0830 -2.0830 -1.5994 -1.5994 -1.5480 -1.5480 -1.3224 -1.3224 -1.2849 -1.2849 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 0.9999 0.9999 0.9992 0.9992 0.9884 0.9884 0.9750 0.9750 0.9300 0.9300 0.1402 0.1402 0.0097 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5257 0.1114 ( 15334 PWs) bands (ev): -29.4005 -29.4005 -29.4002 -29.4002 -17.5029 -17.5029 -17.4845 -17.4845 -17.4683 -17.4683 -17.4488 -17.4488 -17.4175 -17.4175 -17.4094 -17.4094 -17.3563 -17.3563 -17.3510 -17.3510 -14.3771 -14.3771 -14.3720 -14.3720 -13.0503 -13.0503 -13.0477 -13.0477 -12.8099 -12.8099 -12.8068 -12.8068 -12.7435 -12.7435 -12.7420 -12.7420 -5.0759 -5.0759 -5.0306 -5.0306 -4.5097 -4.5097 -4.4611 -4.4611 -4.1021 -4.1021 -3.9707 -3.9707 -2.8516 -2.8516 -2.8281 -2.8281 -2.8076 -2.8076 -2.7320 -2.7320 -2.7173 -2.7173 -2.6736 -2.6736 -2.6170 -2.6170 -2.5978 -2.5978 -2.5689 -2.5689 -2.5210 -2.5210 -2.4938 -2.4938 -2.4634 -2.4634 -2.4303 -2.4303 -2.4187 -2.4187 -2.3950 -2.3950 -2.3719 -2.3719 -2.3001 -2.3001 -2.2862 -2.2862 -2.1266 -2.1266 -2.0744 -2.0744 -1.6062 -1.6062 -1.5569 -1.5569 -1.3349 -1.3349 -1.2961 -1.2961 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 0.9999 0.9999 0.9987 0.9987 0.9971 0.9971 0.9833 0.9833 0.9157 0.9157 0.0526 0.0526 0.0196 0.0196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5257 0.4085 ( 15309 PWs) bands (ev): -29.4005 -29.4005 -29.4002 -29.4002 -17.5347 -17.5347 -17.5195 -17.5195 -17.4509 -17.4509 -17.4352 -17.4352 -17.3887 -17.3887 -17.3803 -17.3803 -17.3704 -17.3704 -17.3544 -17.3544 -14.3825 -14.3825 -14.3773 -14.3773 -13.0501 -13.0501 -13.0470 -13.0470 -12.8102 -12.8102 -12.8073 -12.8073 -12.7413 -12.7413 -12.7392 -12.7392 -5.0567 -5.0567 -5.0142 -5.0142 -4.4630 -4.4630 -4.4226 -4.4226 -4.1153 -4.1153 -3.9990 -3.9990 -2.9425 -2.9425 -2.9173 -2.9173 -2.8259 -2.8259 -2.7588 -2.7588 -2.7344 -2.7344 -2.6753 -2.6753 -2.6440 -2.6440 -2.6006 -2.6006 -2.5302 -2.5302 -2.5112 -2.5112 -2.4838 -2.4838 -2.4678 -2.4678 -2.4370 -2.4370 -2.4031 -2.4031 -2.3692 -2.3692 -2.3614 -2.3614 -2.3203 -2.3203 -2.3102 -2.3102 -2.1685 -2.1685 -2.1016 -2.1016 -1.5579 -1.5579 -1.5111 -1.5111 -1.2546 -1.2546 -1.2309 -1.2309 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 0.9999 0.9999 0.9992 0.9992 0.9908 0.9908 0.8988 0.8988 0.8337 0.8337 0.1960 0.1960 0.1044 0.1044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5257-0.7799 ( 15318 PWs) bands (ev): -29.4005 -29.4005 -29.4002 -29.4002 -17.5523 -17.5523 -17.5358 -17.5358 -17.4344 -17.4344 -17.4278 -17.4278 -17.3882 -17.3882 -17.3770 -17.3770 -17.3617 -17.3617 -17.3535 -17.3535 -14.3867 -14.3867 -14.3815 -14.3815 -13.0497 -13.0497 -13.0468 -13.0468 -12.8105 -12.8105 -12.8076 -12.8076 -12.7393 -12.7393 -12.7373 -12.7373 -5.0427 -5.0427 -4.9943 -4.9943 -4.4292 -4.4292 -4.3906 -4.3906 -4.1355 -4.1355 -4.0184 -4.0184 -2.9615 -2.9615 -2.9311 -2.9311 -2.9074 -2.9074 -2.8374 -2.8374 -2.6982 -2.6982 -2.6452 -2.6452 -2.6317 -2.6317 -2.6117 -2.6117 -2.5671 -2.5671 -2.5355 -2.5355 -2.5056 -2.5056 -2.4916 -2.4916 -2.4089 -2.4089 -2.3665 -2.3665 -2.3586 -2.3586 -2.3464 -2.3464 -2.3208 -2.3208 -2.3099 -2.3099 -2.2039 -2.2039 -2.1623 -2.1623 -1.4875 -1.4875 -1.4463 -1.4463 -1.2215 -1.2215 -1.1966 -1.1966 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 0.9940 0.9940 0.8790 0.8790 0.8026 0.8026 0.6248 0.6248 0.2022 0.2022 0.1020 0.1020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5257-0.4828 ( 15310 PWs) bands (ev): -29.4005 -29.4005 -29.4002 -29.4002 -17.5415 -17.5415 -17.5259 -17.5259 -17.4461 -17.4461 -17.4311 -17.4311 -17.3897 -17.3897 -17.3760 -17.3760 -17.3636 -17.3636 -17.3590 -17.3590 -14.3839 -14.3839 -14.3789 -14.3789 -13.0500 -13.0500 -13.0469 -13.0469 -12.8103 -12.8103 -12.8074 -12.8074 -12.7406 -12.7406 -12.7385 -12.7385 -5.0510 -5.0510 -5.0083 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0.9834 0.9032 0.9032 0.8307 0.8307 0.3617 0.3617 0.0744 0.0744 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2746 0.0000 ( 15320 PWs) bands (ev): -29.4006 -29.4006 -29.4000 -29.4000 -17.5203 -17.5203 -17.4792 -17.4792 -17.4726 -17.4726 -17.4642 -17.4642 -17.3926 -17.3926 -17.3904 -17.3904 -17.3597 -17.3597 -17.3578 -17.3578 -14.3803 -14.3803 -14.3709 -14.3709 -13.0516 -13.0516 -13.0471 -13.0471 -12.8116 -12.8116 -12.8058 -12.8058 -12.7441 -12.7441 -12.7417 -12.7417 -5.0763 -5.0763 -4.9930 -4.9930 -4.4846 -4.4846 -4.4181 -4.4181 -4.1724 -4.1724 -3.9315 -3.9315 -2.9334 -2.9334 -2.8748 -2.8748 -2.8179 -2.8179 -2.7887 -2.7887 -2.7457 -2.7457 -2.6456 -2.6456 -2.6323 -2.6323 -2.5755 -2.5755 -2.5598 -2.5598 -2.5167 -2.5167 -2.5040 -2.5040 -2.4509 -2.4509 -2.4347 -2.4347 -2.4012 -2.4012 -2.3824 -2.3824 -2.3524 -2.3524 -2.3376 -2.3376 -2.2987 -2.2987 -2.1779 -2.1779 -2.1180 -2.1180 -1.5431 -1.5431 -1.4912 -1.4912 -1.2721 -1.2721 -1.2496 -1.2496 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 0.9997 0.9997 0.9991 0.9991 0.9894 0.9894 0.9590 0.9590 0.7216 0.7216 0.4664 0.4664 0.0477 0.0477 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2746 0.2971 ( 15337 PWs) bands (ev): -29.4006 -29.4006 -29.4001 -29.4001 -17.5205 -17.5205 -17.5065 -17.5065 -17.4668 -17.4668 -17.4483 -17.4483 -17.3819 -17.3819 -17.3814 -17.3814 -17.3685 -17.3685 -17.3621 -17.3621 -14.3811 -14.3811 -14.3733 -14.3733 -13.0510 -13.0510 -13.0471 -13.0471 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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 0.2981-0.7799 ( 15318 PWs) bands (ev): -29.4005 -29.4005 -29.4002 -29.4002 -17.5523 -17.5523 -17.5358 -17.5358 -17.4339 -17.4339 -17.4286 -17.4286 -17.3871 -17.3871 -17.3776 -17.3776 -17.3626 -17.3626 -17.3529 -17.3529 -14.3867 -14.3867 -14.3815 -14.3815 -13.0497 -13.0497 -13.0468 -13.0468 -12.8105 -12.8105 -12.8076 -12.8076 -12.7393 -12.7393 -12.7373 -12.7373 -5.0428 -5.0428 -4.9943 -4.9943 -4.4296 -4.4296 -4.3903 -4.3903 -4.1354 -4.1354 -4.0182 -4.0182 -2.9617 -2.9617 -2.9338 -2.9338 -2.9084 -2.9084 -2.8333 -2.8333 -2.6842 -2.6842 -2.6687 -2.6687 -2.6268 -2.6268 -2.6124 -2.6124 -2.5524 -2.5524 -2.5387 -2.5387 -2.5132 -2.5132 -2.4914 -2.4914 -2.4098 -2.4098 -2.3686 -2.3686 -2.3606 -2.3606 -2.3438 -2.3438 -2.3176 -2.3176 -2.3067 -2.3067 -2.2101 -2.2101 -2.1592 -2.1592 -1.4870 -1.4870 -1.4470 -1.4470 -1.2212 -1.2212 -1.1965 -1.1965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-1.6081 -1.3571 -1.3571 -1.3571 -1.3571 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 0.9983 0.9983 0.9983 0.9983 0.9296 0.9296 0.9296 0.9296 0.0067 0.0067 0.0067 0.0067 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 =-0.5000-0.4552-0.4456 ( 15330 PWs) bands (ev): -29.4003 -29.4003 -29.4003 -29.4003 -17.5202 -17.5202 -17.5174 -17.5174 -17.4388 -17.4388 -17.4381 -17.4381 -17.4137 -17.4137 -17.3963 -17.3963 -17.3629 -17.3629 -17.3486 -17.3486 -14.3785 -14.3785 -14.3775 -14.3775 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9988 0.9988 0.9863 0.9863 0.9294 0.9294 0.6513 0.6513 0.3501 0.3501 0.0949 0.0949 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2511 0.4828 ( 15320 PWs) bands (ev): -29.4005 -29.4005 -29.4001 -29.4001 -17.5157 -17.5157 -17.4940 -17.4940 -17.4642 -17.4642 -17.4510 -17.4510 -17.4055 -17.4055 -17.3916 -17.3916 -17.3617 -17.3617 -17.3535 -17.3535 -14.3789 -14.3789 -14.3729 -14.3729 -13.0506 -13.0506 -13.0474 -13.0474 -12.8104 -12.8104 -12.8066 -12.8066 -12.7432 -12.7432 -12.7413 -12.7413 -5.0696 -5.0696 -5.0215 -5.0215 -4.4892 -4.4892 -4.4459 -4.4459 -4.1219 -4.1219 -3.9697 -3.9697 -2.9216 -2.9216 -2.8525 -2.8525 -2.7939 -2.7939 -2.7330 -2.7330 -2.6987 -2.6987 -2.6865 -2.6865 -2.6448 -2.6448 -2.5669 -2.5669 -2.5533 -2.5533 -2.5389 -2.5389 -2.5088 -2.5088 -2.4665 -2.4665 -2.4428 -2.4428 -2.3988 -2.3988 -2.3876 -2.3876 -2.3742 -2.3742 -2.3260 -2.3260 -2.2785 -2.2785 -2.1298 -2.1298 -2.0903 -2.0903 -1.5845 -1.5845 -1.5433 -1.5433 -1.2969 -1.2969 -1.2685 -1.2685 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 0.9999 0.9999 0.9995 0.9995 0.9874 0.9874 0.9717 0.9717 0.9276 0.9276 0.2709 0.2709 0.0112 0.0112 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 = 0.0000-0.2511 0.7799 ( 15335 PWs) bands (ev): -29.4004 -29.4004 -29.4003 -29.4003 -17.5064 -17.5064 -17.4923 -17.4923 -17.4534 -17.4534 -17.4416 -17.4416 -17.4222 -17.4222 -17.4171 -17.4171 -17.3569 -17.3569 -17.3486 -17.3486 -14.3763 -14.3763 -14.3736 -14.3736 -13.0499 -13.0499 -13.0478 -13.0478 -12.8091 -12.8091 -12.8075 -12.8075 -12.7431 -12.7431 -12.7416 -12.7416 -5.0722 -5.0722 -5.0387 -5.0387 -4.5102 -4.5102 -4.4692 -4.4692 -4.0705 -4.0705 -3.9983 -3.9983 -2.8470 -2.8470 -2.8177 -2.8177 -2.7737 -2.7737 -2.7386 -2.7386 -2.7150 -2.7150 -2.6838 -2.6838 -2.6338 -2.6338 -2.6140 -2.6140 -2.5500 -2.5500 -2.5367 -2.5367 -2.4886 -2.4886 -2.4688 -2.4688 -2.4452 -2.4452 -2.4113 -2.4113 -2.3869 -2.3869 -2.3719 -2.3719 -2.2903 -2.2903 -2.2786 -2.2786 -2.1287 -2.1287 -2.0658 -2.0658 -1.6159 -1.6159 -1.5480 -1.5480 -1.3504 -1.3504 -1.3057 -1.3057 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 0.9999 0.9999 0.9996 0.9996 0.9949 0.9949 0.9702 0.9702 0.9157 0.9157 0.0262 0.0262 0.0113 0.0113 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 = 0.0000-0.2511-0.4085 ( 15322 PWs) bands (ev): -29.4006 -29.4006 -29.4001 -29.4001 -17.5208 -17.5208 -17.4963 -17.4963 -17.4665 -17.4665 -17.4513 -17.4513 -17.3952 -17.3952 -17.3857 -17.3857 -17.3639 -17.3639 -17.3568 -17.3568 -14.3804 -14.3804 -14.3725 -14.3725 -13.0510 -13.0510 -13.0472 -13.0472 -12.8110 -12.8110 -12.8063 -12.8063 -12.7432 -12.7432 -12.7411 -12.7411 -5.0716 -5.0716 -5.0082 -5.0082 -4.4850 -4.4850 -4.4242 -4.4242 -4.1463 -4.1463 -3.9550 -3.9550 -2.9271 -2.9271 -2.8926 -2.8926 -2.8577 -2.8577 -2.7279 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0.0000 0.0000 0.0000 k = 0.0000-0.2511-0.1114 ( 15335 PWs) bands (ev): -29.4007 -29.4007 -29.4000 -29.4000 -17.5414 -17.5414 -17.5006 -17.5006 -17.4620 -17.4620 -17.4494 -17.4494 -17.3777 -17.3777 -17.3733 -17.3733 -17.3684 -17.3684 -17.3613 -17.3613 -14.3841 -14.3841 -14.3727 -14.3727 -13.0521 -13.0521 -13.0467 -13.0467 -12.8124 -12.8124 -12.8057 -12.8057 -12.7434 -12.7434 -12.7405 -12.7405 -5.0690 -5.0690 -4.9655 -4.9655 -4.4574 -4.4574 -4.3679 -4.3679 -4.2026 -4.2026 -3.9376 -3.9376 -2.9862 -2.9862 -2.9763 -2.9763 -2.8653 -2.8653 -2.8121 -2.8121 -2.7290 -2.7290 -2.6285 -2.6285 -2.6140 -2.6140 -2.5929 -2.5929 -2.5550 -2.5550 -2.5309 -2.5309 -2.4796 -2.4796 -2.4665 -2.4665 -2.4300 -2.4300 -2.3911 -2.3911 -2.3766 -2.3766 -2.3433 -2.3433 -2.3255 -2.3255 -2.3051 -2.3051 -2.2201 -2.2201 -2.1687 -2.1687 -1.4933 -1.4933 -1.4440 -1.4440 -1.2303 -1.2303 -1.1817 -1.1817 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 0.9999 0.9999 0.9987 0.9987 0.9780 0.9780 0.9385 0.9385 0.5696 0.5696 0.2635 0.2635 0.0742 0.0742 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5022-0.3714 ( 15336 PWs) bands (ev): -29.4005 -29.4005 -29.4001 -29.4001 -17.5281 -17.5281 -17.5048 -17.5048 -17.4636 -17.4636 -17.4461 -17.4461 -17.3856 -17.3856 -17.3766 -17.3766 -17.3655 -17.3655 -17.3653 -17.3653 -14.3814 -14.3814 -14.3744 -14.3744 -13.0505 -13.0505 -13.0472 -13.0472 -12.8107 -12.8107 -12.8066 -12.8066 -12.7424 -12.7424 -12.7404 -12.7404 -5.0619 -5.0619 -5.0155 -5.0155 -4.4691 -4.4691 -4.4226 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0.7661 0.4974 0.4974 0.0739 0.0739 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 0.5022-0.0743 ( 15334 PWs) bands (ev): -29.4005 -29.4005 -29.4001 -29.4001 -17.5314 -17.5314 -17.5043 -17.5043 -17.4541 -17.4541 -17.4435 -17.4435 -17.4010 -17.4010 -17.3833 -17.3833 -17.3646 -17.3646 -17.3532 -17.3532 -14.3815 -14.3815 -14.3744 -14.3744 -13.0507 -13.0507 -13.0471 -13.0471 -12.8107 -12.8107 -12.8066 -12.8066 -12.7425 -12.7425 -12.7402 -12.7402 -5.0680 -5.0680 -5.0051 -5.0051 -4.4797 -4.4797 -4.4226 -4.4226 -4.1398 -4.1398 -3.9659 -3.9659 -2.9178 -2.9178 -2.8898 -2.8898 -2.8478 -2.8478 -2.7788 -2.7788 -2.6752 -2.6752 -2.6641 -2.6641 -2.6470 -2.6470 -2.6008 -2.6008 -2.5750 -2.5750 -2.5250 -2.5250 -2.4741 -2.4741 -2.4552 -2.4552 -2.4365 -2.4365 -2.4027 -2.4027 -2.3827 -2.3827 -2.3698 -2.3698 -2.3136 -2.3136 -2.3032 -2.3032 -2.1708 -2.1708 -2.1076 -2.1076 -1.5567 -1.5567 -1.4907 -1.4907 -1.2816 -1.2816 -1.2414 -1.2414 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 0.9999 0.9999 0.9998 0.9998 0.9992 0.9992 0.9905 0.9905 0.9599 0.9599 0.9031 0.9031 0.1303 0.1303 0.0649 0.0649 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 0.5022 0.2228 ( 15324 PWs) bands (ev): -29.4005 -29.4005 -29.4001 -29.4001 -17.5295 -17.5295 -17.5044 -17.5044 -17.4599 -17.4599 -17.4460 -17.4460 -17.3895 -17.3895 -17.3804 -17.3804 -17.3690 -17.3690 -17.3568 -17.3568 -14.3815 -14.3815 -14.3744 -14.3744 -13.0506 -13.0506 -13.0471 -13.0471 -12.8107 -12.8107 -12.8066 -12.8066 -12.7424 -12.7424 -12.7403 -12.7403 -5.0644 -5.0644 -5.0113 -5.0113 -4.4733 -4.4733 -4.4227 -4.4227 -4.1343 -4.1343 -3.9752 -3.9752 -2.9445 -2.9445 -2.9113 -2.9113 -2.8274 -2.8274 -2.7417 -2.7417 -2.7135 -2.7135 -2.6588 -2.6588 -2.6369 -2.6369 -2.5979 -2.5979 -2.5365 -2.5365 -2.5066 -2.5066 -2.4864 -2.4864 -2.4750 -2.4750 -2.4579 -2.4579 -2.3995 -2.3995 -2.3794 -2.3794 -2.3650 -2.3650 -2.3246 -2.3246 -2.3010 -2.3010 -2.1557 -2.1557 -2.0982 -2.0982 -1.5673 -1.5673 -1.5290 -1.5290 -1.2589 -1.2589 -1.2352 -1.2352 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 0.9998 0.9998 0.9880 0.9880 0.9495 0.9495 0.8674 0.8674 0.2508 0.2508 0.0559 0.0559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.0235 0.1857 ( 15340 PWs) bands (ev): -29.4006 -29.4006 -29.4000 -29.4000 -17.5381 -17.5381 -17.4996 -17.4996 -17.4628 -17.4628 -17.4512 -17.4512 -17.3772 -17.3772 -17.3750 -17.3750 -17.3666 -17.3666 -17.3641 -17.3641 -14.3835 -14.3835 -14.3726 -14.3726 -13.0519 -13.0519 -13.0468 -13.0468 -12.8122 -12.8122 -12.8058 -12.8058 -12.7434 -12.7434 -12.7406 -12.7406 -5.0694 -5.0694 -4.9735 -4.9735 -4.4616 -4.4616 -4.3783 -4.3783 -4.1934 -4.1934 -3.9404 -3.9404 -2.9763 -2.9763 -2.9647 -2.9647 -2.8698 -2.8698 -2.7894 -2.7894 -2.7176 -2.7176 -2.6296 -2.6296 -2.6192 -2.6192 -2.5938 -2.5938 -2.5597 -2.5597 -2.5402 -2.5402 -2.4754 -2.4754 -2.4545 -2.4545 -2.4310 -2.4310 -2.3976 -2.3976 -2.3746 -2.3746 -2.3479 -2.3479 -2.3311 -2.3311 -2.3089 -2.3089 -2.2076 -2.2076 -2.1519 -2.1519 -1.5096 -1.5096 -1.4608 -1.4608 -1.2350 -1.2350 -1.1913 -1.1913 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 0.9998 0.9998 0.9988 0.9988 0.9863 0.9863 0.9299 0.9299 0.6509 0.6509 0.3501 0.3501 0.0953 0.0953 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.0235 0.4828 ( 15320 PWs) bands (ev): -29.4005 -29.4005 -29.4001 -29.4001 -17.5146 -17.5146 -17.4953 -17.4953 -17.4668 -17.4668 -17.4482 -17.4482 -17.4028 -17.4028 -17.3945 -17.3945 -17.3614 -17.3614 -17.3537 -17.3537 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9964 0.9964 0.9846 0.9846 0.9755 0.9755 0.7116 0.7116 0.2112 0.2112 0.1007 0.1007 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 = 0.5000-0.0470-0.3714 ( 15336 PWs) bands (ev): -29.4005 -29.4005 -29.4001 -29.4001 -17.5281 -17.5281 -17.5048 -17.5048 -17.4635 -17.4635 -17.4460 -17.4460 -17.3855 -17.3855 -17.3766 -17.3766 -17.3655 -17.3655 -17.3654 -17.3654 -14.3814 -14.3814 -14.3744 -14.3744 -13.0505 -13.0505 -13.0472 -13.0472 -12.8107 -12.8107 -12.8066 -12.8066 -12.7424 -12.7424 -12.7404 -12.7404 -5.0619 -5.0619 -5.0155 -5.0155 -4.4691 -4.4691 -4.4226 -4.4226 -4.1315 -4.1315 -3.9807 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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 = 0.5000-0.0470-0.0743 ( 15334 PWs) bands (ev): -29.4005 -29.4005 -29.4001 -29.4001 -17.5315 -17.5315 -17.5041 -17.5041 -17.4516 -17.4516 -17.4472 -17.4472 -17.3969 -17.3969 -17.3862 -17.3862 -17.3655 -17.3655 -17.3524 -17.3524 -14.3815 -14.3815 -14.3744 -14.3744 -13.0507 -13.0507 -13.0471 -13.0471 -12.8107 -12.8107 -12.8066 -12.8066 -12.7425 -12.7425 -12.7402 -12.7402 -5.0679 -5.0679 -5.0051 -5.0051 -4.4795 -4.4795 -4.4232 -4.4232 -4.1389 -4.1389 -3.9664 -3.9664 -2.9316 -2.9316 -2.8694 -2.8694 -2.8498 -2.8498 -2.7742 -2.7742 -2.6988 -2.6988 -2.6600 -2.6600 -2.6403 -2.6403 -2.6084 -2.6084 -2.5443 -2.5443 -2.5215 -2.5215 -2.4762 -2.4762 -2.4698 -2.4698 -2.4628 -2.4628 -2.3924 -2.3924 -2.3824 -2.3824 -2.3696 -2.3696 -2.3104 -2.3104 -2.2949 -2.2949 -2.1774 -2.1774 -2.1040 -2.1040 -1.5540 -1.5540 -1.4923 -1.4923 -1.2799 -1.2799 -1.2439 -1.2439 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 0.9999 0.9999 0.9999 0.9999 0.9800 0.9800 0.9590 0.9590 0.9017 0.9017 0.1053 0.1053 0.0363 0.0363 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 = 0.5000-0.0470 0.2228 ( 15324 PWs) bands (ev): -29.4005 -29.4005 -29.4001 -29.4001 -17.5294 -17.5294 -17.5046 -17.5046 -17.4606 -17.4606 -17.4444 -17.4444 -17.3938 -17.3938 -17.3767 -17.3767 -17.3675 -17.3675 -17.3584 -17.3584 -14.3815 -14.3815 -14.3744 -14.3744 -13.0506 -13.0506 -13.0471 -13.0471 -12.8107 -12.8107 -12.8066 -12.8066 -12.7424 -12.7424 -12.7403 -12.7403 -5.0645 -5.0645 -5.0113 -5.0113 -4.4735 -4.4735 -4.4220 -4.4220 -4.1353 -4.1353 -3.9746 -3.9746 -2.9408 -2.9408 -2.9083 -2.9083 -2.8452 -2.8452 -2.7312 -2.7312 -2.7077 -2.7077 -2.6633 -2.6633 -2.6272 -2.6272 -2.6084 -2.6084 -2.5523 -2.5523 -2.5205 -2.5205 -2.4803 -2.4803 -2.4563 -2.4563 -2.4274 -2.4274 -2.4089 -2.4089 -2.3842 -2.3842 -2.3693 -2.3693 -2.3300 -2.3300 -2.3037 -2.3037 -2.1504 -2.1504 -2.1020 -2.1020 -1.5718 -1.5718 -1.5255 -1.5255 -1.2616 -1.2616 -1.2320 -1.2320 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 0.9998 0.9998 0.9984 0.9984 0.9939 0.9939 0.9640 0.9640 0.8994 0.8994 0.3326 0.3326 0.0674 0.0674 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 = 0.5000-0.2981-0.1857 ( 15333 PWs) bands (ev): -29.4005 -29.4005 -29.4002 -29.4002 -17.5111 -17.5111 -17.4931 -17.4931 -17.4618 -17.4618 -17.4462 -17.4462 -17.4162 -17.4162 -17.3988 -17.3988 -17.3592 -17.3592 -17.3513 -17.3513 -14.3777 -14.3777 -14.3732 -14.3732 -13.0503 -13.0503 -13.0475 -13.0475 -12.8099 -12.8099 -12.8070 -12.8070 -12.7432 -12.7432 -12.7414 -12.7414 -5.0696 -5.0696 -5.0310 -5.0310 -4.4974 -4.4974 -4.4587 -4.4587 -4.1007 -4.1007 -3.9809 -3.9809 -2.8985 -2.8985 -2.8365 -2.8365 -2.7647 -2.7647 -2.7332 -2.7332 -2.7023 -2.7023 -2.6800 -2.6800 -2.6495 -2.6495 -2.5833 -2.5833 -2.5609 -2.5609 -2.5417 -2.5417 -2.5146 -2.5146 -2.4625 -2.4625 -2.4372 -2.4372 -2.3999 -2.3999 -2.3893 -2.3893 -2.3747 -2.3747 -2.3148 -2.3148 -2.2765 -2.2765 -2.1185 -2.1185 -2.0830 -2.0830 -1.5994 -1.5994 -1.5480 -1.5480 -1.3224 -1.3224 -1.2849 -1.2849 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 0.9999 0.9999 0.9992 0.9992 0.9884 0.9884 0.9750 0.9750 0.9300 0.9300 0.1402 0.1402 0.0097 0.0097 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 = 0.5000-0.2981 0.1114 ( 15334 PWs) bands (ev): -29.4005 -29.4005 -29.4002 -29.4002 -17.5029 -17.5029 -17.4845 -17.4845 -17.4683 -17.4683 -17.4488 -17.4488 -17.4175 -17.4175 -17.4094 -17.4094 -17.3563 -17.3563 -17.3510 -17.3510 -14.3771 -14.3771 -14.3720 -14.3720 -13.0503 -13.0503 -13.0477 -13.0477 -12.8099 -12.8099 -12.8068 -12.8068 -12.7435 -12.7435 -12.7420 -12.7420 -5.0759 -5.0759 -5.0306 -5.0306 -4.5097 -4.5097 -4.4611 -4.4611 -4.1021 -4.1021 -3.9707 -3.9707 -2.8516 -2.8516 -2.8281 -2.8281 -2.8076 -2.8076 -2.7320 -2.7320 -2.7173 -2.7173 -2.6736 -2.6736 -2.6170 -2.6170 -2.5978 -2.5978 -2.5689 -2.5689 -2.5210 -2.5210 -2.4938 -2.4938 -2.4634 -2.4634 -2.4303 -2.4303 -2.4187 -2.4187 -2.3950 -2.3950 -2.3719 -2.3719 -2.3001 -2.3001 -2.2862 -2.2862 -2.1266 -2.1266 -2.0744 -2.0744 -1.6062 -1.6062 -1.5569 -1.5569 -1.3349 -1.3349 -1.2961 -1.2961 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 0.9999 0.9999 0.9987 0.9987 0.9970 0.9970 0.9833 0.9833 0.9157 0.9157 0.0525 0.0525 0.0196 0.0196 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 = 0.5000-0.2981 0.4085 ( 15309 PWs) bands (ev): -29.4005 -29.4005 -29.4002 -29.4002 -17.5347 -17.5347 -17.5195 -17.5195 -17.4509 -17.4509 -17.4352 -17.4352 -17.3887 -17.3887 -17.3803 -17.3803 -17.3704 -17.3704 -17.3544 -17.3544 -14.3825 -14.3825 -14.3773 -14.3773 -13.0501 -13.0501 -13.0470 -13.0470 -12.8102 -12.8102 -12.8073 -12.8073 -12.7413 -12.7413 -12.7392 -12.7392 -5.0567 -5.0567 -5.0142 -5.0142 -4.4630 -4.4630 -4.4226 -4.4226 -4.1153 -4.1153 -3.9990 -3.9990 -2.9425 -2.9425 -2.9173 -2.9173 -2.8259 -2.8259 -2.7588 -2.7588 -2.7344 -2.7344 -2.6753 -2.6753 -2.6440 -2.6440 -2.6006 -2.6006 -2.5302 -2.5302 -2.5112 -2.5112 -2.4838 -2.4838 -2.4679 -2.4679 -2.4370 -2.4370 -2.4031 -2.4031 -2.3692 -2.3692 -2.3614 -2.3614 -2.3203 -2.3203 -2.3102 -2.3102 -2.1685 -2.1685 -2.1016 -2.1016 -1.5579 -1.5579 -1.5111 -1.5111 -1.2546 -1.2546 -1.2309 -1.2309 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 0.9999 0.9999 0.9992 0.9992 0.9908 0.9908 0.8988 0.8988 0.8337 0.8337 0.1960 0.1960 0.1044 0.1044 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 = 0.5000-0.2981-0.7799 ( 15318 PWs) bands (ev): -29.4005 -29.4005 -29.4002 -29.4002 -17.5523 -17.5523 -17.5358 -17.5358 -17.4344 -17.4344 -17.4278 -17.4278 -17.3882 -17.3882 -17.3770 -17.3770 -17.3617 -17.3617 -17.3535 -17.3535 -14.3867 -14.3867 -14.3815 -14.3815 -13.0497 -13.0497 -13.0468 -13.0468 -12.8105 -12.8105 -12.8076 -12.8076 -12.7393 -12.7393 -12.7373 -12.7373 -5.0427 -5.0427 -4.9943 -4.9943 -4.4292 -4.4292 -4.3906 -4.3906 -4.1355 -4.1355 -4.0184 -4.0184 -2.9615 -2.9615 -2.9311 -2.9311 -2.9074 -2.9074 -2.8374 -2.8374 -2.6982 -2.6982 -2.6452 -2.6452 -2.6317 -2.6317 -2.6117 -2.6117 -2.5672 -2.5672 -2.5355 -2.5355 -2.5056 -2.5056 -2.4916 -2.4916 -2.4089 -2.4089 -2.3665 -2.3665 -2.3586 -2.3586 -2.3464 -2.3464 -2.3208 -2.3208 -2.3099 -2.3099 -2.2039 -2.2039 -2.1623 -2.1623 -1.4875 -1.4875 -1.4463 -1.4463 -1.2215 -1.2215 -1.1966 -1.1966 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 0.9940 0.9940 0.8790 0.8790 0.8027 0.8027 0.6248 0.6248 0.2022 0.2022 0.1020 0.1020 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 = 0.5000-0.2981-0.4828 ( 15310 PWs) bands (ev): -29.4005 -29.4005 -29.4002 -29.4002 -17.5415 -17.5415 -17.5259 -17.5259 -17.4461 -17.4461 -17.4311 -17.4311 -17.3897 -17.3897 -17.3760 -17.3760 -17.3636 -17.3636 -17.3590 -17.3590 -14.3839 -14.3839 -14.3789 -14.3789 -13.0500 -13.0500 -13.0469 -13.0469 -12.8103 -12.8103 -12.8074 -12.8074 -12.7406 -12.7406 -12.7385 -12.7385 -5.0510 -5.0510 -5.0083 -5.0083 -4.4476 -4.4476 -4.4145 -4.4145 -4.1201 -4.1201 -4.0087 -4.0087 -2.9465 -2.9465 -2.9196 -2.9196 -2.8625 -2.8625 -2.7784 -2.7784 -2.7491 -2.7491 -2.6473 -2.6473 -2.6328 -2.6328 -2.6089 -2.6089 -2.5607 -2.5607 -2.5082 -2.5082 -2.4803 -2.4803 -2.4681 -2.4681 -2.4270 -2.4270 -2.3950 -2.3950 -2.3699 -2.3699 -2.3611 -2.3611 -2.3317 -2.3317 -2.3052 -2.3052 -2.1711 -2.1711 -2.1241 -2.1241 -1.5381 -1.5381 -1.4847 -1.4847 -1.2390 -1.2390 -1.2206 -1.2206 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 0.9999 0.9999 0.9984 0.9984 0.9834 0.9834 0.9032 0.9032 0.8307 0.8307 0.3616 0.3616 0.0744 0.0744 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 -2.3395 ev ! total energy = -441.21131042 Ry Harris-Foulkes estimate = -441.21131043 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -239.40200847 Ry hartree contribution = 145.25167119 Ry xc contribution = -110.01089652 Ry ewald contribution = -237.04721947 Ry smearing contrib. (-TS) = -0.00285716 Ry convergence has been achieved in 30 iterations Writing output data file KIO4.save init_run : 13.08s CPU 13.38s WALL ( 1 calls) electrons : 974.99s CPU 988.58s WALL ( 1 calls) Called by init_run: wfcinit : 12.48s CPU 12.66s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 818.46s CPU 826.60s WALL ( 30 calls) sum_band : 151.56s CPU 154.85s WALL ( 30 calls) v_of_rho : 0.54s CPU 0.55s WALL ( 31 calls) v_h : 0.04s CPU 0.05s WALL ( 31 calls) v_xc : 0.50s CPU 0.50s WALL ( 31 calls) newd : 3.73s CPU 5.89s WALL ( 31 calls) mix_rho : 0.45s CPU 0.44s WALL ( 30 calls) Called by c_bands: init_us_2 : 1.96s CPU 2.13s WALL ( 4453 calls) cegterg : 792.25s CPU 799.51s WALL ( 2190 calls) Called by sum_band: sum_band:bec : 12.59s CPU 12.55s WALL ( 2190 calls) addusdens : 2.48s CPU 4.30s WALL ( 30 calls) Called by *egterg: h_psi : 571.04s CPU 577.95s WALL ( 6256 calls) s_psi : 30.32s CPU 30.52s WALL ( 6256 calls) g_psi : 0.66s CPU 0.70s WALL ( 3993 calls) cdiaghg : 124.62s CPU 124.62s WALL ( 6183 calls) cegterg:over : 26.81s CPU 26.94s WALL ( 3993 calls) cegterg:upda : 15.94s CPU 16.04s WALL ( 3993 calls) cegterg:last : 8.56s CPU 8.69s WALL ( 2191 calls) cdiaghg:chol : 4.92s CPU 4.92s WALL ( 6183 calls) cdiaghg:inve : 3.08s CPU 3.11s WALL ( 6183 calls) cdiaghg:para : 8.03s CPU 7.83s WALL ( 12366 calls) Called by h_psi: h_psi:vloc : 510.42s CPU 517.11s WALL ( 6256 calls) h_psi:vnl : 59.10s CPU 59.31s WALL ( 6256 calls) add_vuspsi : 29.46s CPU 29.38s WALL ( 6256 calls) General routines calbec : 42.65s CPU 43.00s WALL ( 8446 calls) fft : 1.44s CPU 1.53s WALL ( 945 calls) ffts : 0.18s CPU 0.14s WALL ( 244 calls) fftw : 588.34s CPU 596.81s WALL ( 2323216 calls) interpolate : 0.52s CPU 0.52s WALL ( 244 calls) Parallel routines fft_scatter : 389.80s CPU 396.82s WALL ( 2324405 calls) PWSCF : 16m53.18s CPU 17m11.85s WALL This run was terminated on: 3:17:14 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=