Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:31:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 212 62 17 17814 2820 413 Max 213 63 19 17820 2866 416 Sum 7667 2257 623 641449 102395 14897 bravais-lattice index = 14 lattice parameter (alat) = 10.7525 a.u. unit-cell volume = 2351.4442 (a.u.)^3 number of atoms/cell = 21 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 639.0000 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)= 10.752541 celldm(2)= 1.304042 celldm(3)= 1.511424 celldm(4)= -0.261684 celldm(5)= -0.089416 celldm(6)= -0.032283 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.042098 1.303362 0.000000 ) a(3) = ( -0.135145 -0.400087 1.451230 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.032300 0.102029 ) b(2) = ( 0.000000 0.767246 0.211521 ) b(3) = ( 0.000000 0.000000 0.689071 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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. # 3 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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) As 5.00 74.92160 As( 1.00) Cd 12.00 112.41100 Cd( 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2296903), wk = 0.0555556 k( 3) = ( 0.0000000 0.2557488 0.0705069), wk = 0.0555556 k( 4) = ( 0.0000000 0.2557488 0.3001971), wk = 0.0555556 k( 5) = ( 0.0000000 0.2557488 -0.1591834), wk = 0.0555556 k( 6) = ( 0.2500000 0.0080750 0.0255073), wk = 0.0555556 k( 7) = ( 0.2500000 0.0080750 0.2551976), wk = 0.0555556 k( 8) = ( 0.2500000 0.0080750 -0.2041829), wk = 0.0555556 k( 9) = ( 0.2500000 0.2638237 0.0960142), wk = 0.0555556 k( 10) = ( 0.2500000 0.2638237 0.3257044), wk = 0.0555556 k( 11) = ( 0.2500000 0.2638237 -0.1336761), wk = 0.0555556 k( 12) = ( 0.2500000 -0.2476738 -0.0449995), wk = 0.0555556 k( 13) = ( 0.2500000 -0.2476738 0.1846907), wk = 0.0555556 k( 14) = ( 0.2500000 -0.2476738 -0.2746898), wk = 0.0555556 k( 15) = ( -0.5000000 -0.0161499 -0.0510146), wk = 0.0277778 k( 16) = ( -0.5000000 -0.0161499 0.1786756), wk = 0.0555556 k( 17) = ( -0.5000000 0.2395988 0.0194922), wk = 0.0555556 k( 18) = ( -0.5000000 0.2395988 0.2491825), wk = 0.0555556 k( 19) = ( -0.5000000 0.2395988 -0.2101980), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 -0.0000000 -0.3333333), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3333333 -0.0000000), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 18) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 641449 G-vectors FFT dimensions: ( 90, 120, 135) Smooth grid: 102395 G-vectors FFT dimensions: ( 48, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.70 Mb ( 722, 154) NL pseudopotentials 1.73 Mb ( 361, 314) Each V/rho on FFT grid 0.66 Mb ( 43200) Each G-vector array 0.14 Mb ( 17817) G-vector shells 0.13 Mb ( 17639) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.79 Mb ( 722, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 1.48 Mb ( 314, 2, 154) Arrays for rho mixing 5.27 Mb ( 43200, 8) Initial potential from superposition of free atoms starting charge 127.99521, renormalised to 128.00000 Starting wfc are 178 randomized atomic wfcs total cpu time spent up to now is 11.1 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 27.0 secs total energy = -695.27862772 Ry Harris-Foulkes estimate = -698.73681783 Ry estimated scf accuracy < 4.57361113 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-03, avg # of iterations = 4.1 total cpu time spent up to now is 52.4 secs total energy = -694.79927758 Ry Harris-Foulkes estimate = -702.24087842 Ry estimated scf accuracy < 22.38342340 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-03, avg # of iterations = 5.0 total cpu time spent up to now is 76.3 secs total energy = -696.96509116 Ry Harris-Foulkes estimate = -700.21527534 Ry estimated scf accuracy < 16.75686725 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-03, avg # of iterations = 1.3 total cpu time spent up to now is 90.0 secs total energy = -697.57206989 Ry Harris-Foulkes estimate = -698.94040216 Ry estimated scf accuracy < 6.81064928 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-03, avg # of iterations = 1.6 total cpu time spent up to now is 103.1 secs total energy = -698.02605123 Ry Harris-Foulkes estimate = -698.59611734 Ry estimated scf accuracy < 7.04816515 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-03, avg # of iterations = 1.0 total cpu time spent up to now is 115.8 secs total energy = -698.04783885 Ry Harris-Foulkes estimate = -698.33017162 Ry estimated scf accuracy < 3.04252228 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-03, avg # of iterations = 1.0 total cpu time spent up to now is 128.4 secs total energy = -698.25978772 Ry Harris-Foulkes estimate = -698.33066358 Ry estimated scf accuracy < 2.46729537 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-03, avg # of iterations = 1.0 total cpu time spent up to now is 141.1 secs total energy = -698.24019536 Ry Harris-Foulkes estimate = -698.31753900 Ry estimated scf accuracy < 1.47673312 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 1.0 total cpu time spent up to now is 153.8 secs total energy = -698.26390073 Ry Harris-Foulkes estimate = -698.30866517 Ry estimated scf accuracy < 1.02031238 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-04, avg # of iterations = 1.0 total cpu time spent up to now is 166.6 secs total energy = -698.26976045 Ry Harris-Foulkes estimate = -698.29955753 Ry estimated scf accuracy < 0.38925416 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-04, avg # of iterations = 1.4 total cpu time spent up to now is 179.7 secs total energy = -698.26684481 Ry Harris-Foulkes estimate = -698.30087248 Ry estimated scf accuracy < 0.61440847 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-04, avg # of iterations = 1.5 total cpu time spent up to now is 192.9 secs total energy = -698.28580292 Ry Harris-Foulkes estimate = -698.29482908 Ry estimated scf accuracy < 0.08484033 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-05, avg # of iterations = 10.7 total cpu time spent up to now is 217.2 secs total energy = -698.29142335 Ry Harris-Foulkes estimate = -698.30586818 Ry estimated scf accuracy < 0.21013530 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-05, avg # of iterations = 1.0 total cpu time spent up to now is 230.0 secs total energy = -698.29612443 Ry Harris-Foulkes estimate = -698.29725399 Ry estimated scf accuracy < 0.02228787 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 3.1 total cpu time spent up to now is 244.6 secs total energy = -698.28892392 Ry Harris-Foulkes estimate = -698.29715423 Ry estimated scf accuracy < 0.03432908 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 4.5 total cpu time spent up to now is 265.8 secs total energy = -698.27845832 Ry Harris-Foulkes estimate = -698.31152676 Ry estimated scf accuracy < 0.46688752 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 2.7 total cpu time spent up to now is 280.1 secs total energy = -698.29347332 Ry Harris-Foulkes estimate = -698.29421881 Ry estimated scf accuracy < 0.00596449 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-06, avg # of iterations = 5.1 total cpu time spent up to now is 303.3 secs total energy = -698.29473022 Ry Harris-Foulkes estimate = -698.29738073 Ry estimated scf accuracy < 0.03468437 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-06, avg # of iterations = 1.1 total cpu time spent up to now is 316.2 secs total energy = -698.29547891 Ry Harris-Foulkes estimate = -698.29618737 Ry estimated scf accuracy < 0.00849409 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-06, avg # of iterations = 1.0 total cpu time spent up to now is 329.0 secs total energy = -698.29561986 Ry Harris-Foulkes estimate = -698.29603736 Ry estimated scf accuracy < 0.00571533 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-06, avg # of iterations = 1.0 total cpu time spent up to now is 341.8 secs total energy = -698.29577573 Ry Harris-Foulkes estimate = -698.29581036 Ry estimated scf accuracy < 0.00042564 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-07, avg # of iterations = 3.0 total cpu time spent up to now is 357.5 secs total energy = -698.29579611 Ry Harris-Foulkes estimate = -698.29586081 Ry estimated scf accuracy < 0.00138933 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 370.4 secs total energy = -698.29582868 Ry Harris-Foulkes estimate = -698.29583588 Ry estimated scf accuracy < 0.00009282 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-08, avg # of iterations = 3.0 total cpu time spent up to now is 386.1 secs total energy = -698.29583089 Ry Harris-Foulkes estimate = -698.29584086 Ry estimated scf accuracy < 0.00004725 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-08, avg # of iterations = 1.1 total cpu time spent up to now is 398.9 secs total energy = -698.29582838 Ry Harris-Foulkes estimate = -698.29584693 Ry estimated scf accuracy < 0.00026420 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-08, avg # of iterations = 2.0 total cpu time spent up to now is 412.6 secs total energy = -698.29582578 Ry Harris-Foulkes estimate = -698.29585275 Ry estimated scf accuracy < 0.00031205 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-08, avg # of iterations = 1.0 total cpu time spent up to now is 425.5 secs total energy = -698.29583888 Ry Harris-Foulkes estimate = -698.29583960 Ry estimated scf accuracy < 0.00000824 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-09, avg # of iterations = 2.3 total cpu time spent up to now is 439.9 secs total energy = -698.29583914 Ry Harris-Foulkes estimate = -698.29583997 Ry estimated scf accuracy < 0.00000819 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-09, avg # of iterations = 1.0 total cpu time spent up to now is 452.7 secs total energy = -698.29583928 Ry Harris-Foulkes estimate = -698.29583997 Ry estimated scf accuracy < 0.00000716 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-09, avg # of iterations = 1.0 total cpu time spent up to now is 465.6 secs total energy = -698.29583838 Ry Harris-Foulkes estimate = -698.29584129 Ry estimated scf accuracy < 0.00004734 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-09, avg # of iterations = 1.0 total cpu time spent up to now is 478.4 secs total energy = -698.29583960 Ry Harris-Foulkes estimate = -698.29583991 Ry estimated scf accuracy < 0.00000247 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 1.0 total cpu time spent up to now is 491.3 secs total energy = -698.29583945 Ry Harris-Foulkes estimate = -698.29584010 Ry estimated scf accuracy < 0.00001212 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 1.0 total cpu time spent up to now is 504.1 secs total energy = -698.29583980 Ry Harris-Foulkes estimate = -698.29583987 Ry estimated scf accuracy < 0.00000089 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-10, avg # of iterations = 1.0 total cpu time spent up to now is 516.9 secs total energy = -698.29583984 Ry Harris-Foulkes estimate = -698.29583984 Ry estimated scf accuracy < 0.00000002 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-11, avg # of iterations = 4.0 total cpu time spent up to now is 541.5 secs total energy = -698.29583985 Ry Harris-Foulkes estimate = -698.29583986 Ry estimated scf accuracy < 0.00000014 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-11, avg # of iterations = 1.1 total cpu time spent up to now is 554.4 secs total energy = -698.29583985 Ry Harris-Foulkes estimate = -698.29583986 Ry estimated scf accuracy < 0.00000005 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-11, avg # of iterations = 1.0 total cpu time spent up to now is 567.3 secs total energy = -698.29583985 Ry Harris-Foulkes estimate = -698.29583986 Ry estimated scf accuracy < 0.00000001 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-12, avg # of iterations = 3.0 total cpu time spent up to now is 581.9 secs total energy = -698.29583985 Ry Harris-Foulkes estimate = -698.29583986 Ry estimated scf accuracy < 0.00000011 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-12, avg # of iterations = 1.4 total cpu time spent up to now is 595.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12797 PWs) bands (ev): -19.2174 -19.2174 -19.0857 -19.0857 -18.8519 -18.8519 -18.8155 -18.8155 -17.2651 -17.2651 -17.2578 -17.2578 -16.9594 -16.9594 -16.8984 -16.8984 -16.8187 -16.8187 -16.7286 -16.7286 -16.5685 -16.5685 -16.5614 -16.5614 -16.4858 -16.4858 -16.4010 -16.4010 -16.2747 -16.2747 -16.2586 -16.2586 -7.5939 -7.5939 -7.3473 -7.3473 -7.3418 -7.3418 -6.8462 -6.8462 -6.5030 -6.5030 -6.2726 -6.2726 -5.9058 -5.9058 -5.7946 -5.7946 -5.6418 -5.6418 -4.2251 -4.2251 -4.0917 -4.0917 -4.0191 -4.0191 -3.9148 -3.9148 -3.8006 -3.8006 -3.6329 -3.6329 -3.5179 -3.5179 -3.4294 -3.4294 -3.3275 -3.3275 -3.2665 -3.2665 -3.1751 -3.1751 -3.1477 -3.1477 -2.3813 -2.3813 -2.1465 -2.1465 -1.8101 -1.8101 -1.5838 -1.5838 -1.4838 -1.4838 -1.3523 -1.3523 -1.3170 -1.3170 -1.2029 -1.2029 -1.1797 -1.1797 -1.1417 -1.1417 -1.1017 -1.1017 -0.9781 -0.9781 -0.9418 -0.9418 -0.8440 -0.8440 -0.7707 -0.7707 -0.6596 -0.6596 -0.5565 -0.5565 -0.4952 -0.4952 -0.4034 -0.4034 -0.3169 -0.3169 -0.2337 -0.2337 -0.1203 -0.1203 -0.0959 -0.0959 -0.0422 -0.0422 0.0410 0.0410 0.0540 0.0540 0.1362 0.1362 0.1506 0.1506 0.2252 0.2252 0.3030 0.3030 0.3068 0.3068 0.4361 0.4361 4.0369 4.0369 5.7889 5.7889 6.5944 6.5944 6.7381 6.7381 6.7505 6.7505 7.7076 7.7076 8.6258 8.6258 8.8730 8.8730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.9896 0.9896 0.1838 0.1838 0.0728 0.0728 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2297 ( 12796 PWs) bands (ev): -19.1894 -19.1894 -19.1171 -19.1171 -18.8463 -18.8463 -18.8215 -18.8215 -17.2693 -17.2693 -17.2519 -17.2519 -16.9444 -16.9444 -16.9134 -16.9134 -16.7933 -16.7933 -16.7464 -16.7464 -16.5698 -16.5698 -16.5553 -16.5553 -16.4726 -16.4726 -16.4200 -16.4200 -16.2732 -16.2732 -16.2650 -16.2650 -7.5558 -7.5558 -7.3991 -7.3991 -7.3328 -7.3328 -6.8368 -6.8368 -6.4992 -6.4992 -6.2764 -6.2764 -5.9056 -5.9056 -5.7920 -5.7920 -5.6587 -5.6587 -4.1956 -4.1956 -4.1213 -4.1213 -4.0316 -4.0316 -3.9631 -3.9631 -3.7837 -3.7837 -3.6143 -3.6143 -3.5101 -3.5101 -3.4145 -3.4145 -3.3166 -3.3166 -3.2765 -3.2765 -3.2475 -3.2475 -3.0744 -3.0744 -2.3631 -2.3631 -2.1124 -2.1124 -1.7947 -1.7947 -1.6063 -1.6063 -1.4445 -1.4445 -1.3804 -1.3804 -1.3386 -1.3386 -1.2055 -1.2055 -1.1280 -1.1280 -1.1118 -1.1118 -1.0764 -1.0764 -0.9727 -0.9727 -0.9075 -0.9075 -0.8835 -0.8835 -0.8005 -0.8005 -0.7302 -0.7302 -0.5623 -0.5623 -0.5207 -0.5207 -0.3997 -0.3997 -0.2752 -0.2752 -0.2002 -0.2002 -0.1515 -0.1515 -0.1074 -0.1074 -0.0521 -0.0521 0.0090 0.0090 0.0751 0.0751 0.1304 0.1304 0.1575 0.1575 0.1981 0.1981 0.2719 0.2719 0.2811 0.2811 0.4642 0.4642 4.2196 4.2196 5.5932 5.5932 6.5407 6.5407 6.5781 6.5781 6.9972 6.9972 7.7203 7.7203 8.6891 8.6891 8.9014 8.9014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9525 0.9525 0.2562 0.2562 0.0449 0.0449 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2557 0.0705 ( 12792 PWs) bands (ev): -19.1578 -19.1578 -19.0646 -19.0646 -18.9433 -18.9433 -18.8373 -18.8373 -17.2251 -17.2251 -17.2053 -17.2053 -16.9464 -16.9464 -16.8958 -16.8958 -16.7999 -16.7999 -16.7676 -16.7676 -16.6061 -16.6061 -16.5773 -16.5773 -16.5095 -16.5095 -16.4040 -16.4040 -16.2698 -16.2698 -16.2408 -16.2408 -7.5819 -7.5819 -7.4100 -7.4100 -7.1574 -7.1574 -6.9383 -6.9383 -6.4812 -6.4812 -6.3033 -6.3033 -5.9135 -5.9135 -5.8000 -5.8000 -5.6797 -5.6797 -4.2413 -4.2413 -4.1551 -4.1551 -4.1058 -4.1058 -3.9224 -3.9224 -3.8685 -3.8685 -3.5172 -3.5172 -3.4967 -3.4967 -3.4254 -3.4254 -3.3296 -3.3296 -3.2471 -3.2471 -3.1289 -3.1289 -3.0101 -3.0101 -2.3730 -2.3730 -2.0183 -2.0183 -1.8011 -1.8011 -1.6970 -1.6970 -1.5432 -1.5432 -1.4106 -1.4106 -1.3788 -1.3788 -1.2190 -1.2190 -1.1865 -1.1865 -1.1057 -1.1057 -1.0530 -1.0530 -1.0048 -1.0048 -0.9136 -0.9136 -0.8068 -0.8068 -0.7459 -0.7459 -0.6893 -0.6893 -0.5651 -0.5651 -0.4746 -0.4746 -0.3713 -0.3713 -0.3218 -0.3218 -0.2264 -0.2264 -0.1190 -0.1190 -0.0561 -0.0561 -0.0021 -0.0021 0.0249 0.0249 0.0592 0.0592 0.1080 0.1080 0.1570 0.1570 0.1705 0.1705 0.2013 0.2013 0.2618 0.2618 0.3947 0.3947 4.3875 4.3875 5.7833 5.7833 6.2289 6.2289 6.4693 6.4693 7.1667 7.1667 7.7454 7.7454 8.5601 8.5601 8.8655 8.8657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9988 0.9988 0.9848 0.9848 0.6420 0.6420 0.0465 0.0465 0.0178 0.0178 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2557 0.3002 ( 12790 PWs) bands (ev): -19.1279 -19.1279 -19.0940 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0.0463 0.0463 0.1126 0.1126 0.1483 0.1483 0.1722 0.1722 0.1990 0.1990 0.2932 0.2932 0.3673 0.3673 4.4957 4.4957 5.6801 5.6801 6.2503 6.2503 6.4724 6.4724 7.1474 7.1474 7.7374 7.7374 8.5919 8.5919 8.8601 8.8601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9941 0.9941 0.5611 0.5611 0.0849 0.0849 0.0157 0.0157 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2557-0.1592 ( 12794 PWs) bands (ev): -19.1453 -19.1453 -19.0814 -19.0814 -18.9198 -18.9198 -18.8590 -18.8590 -17.2236 -17.2236 -17.2076 -17.2076 -16.9287 -16.9287 -16.9062 -16.9062 -16.8043 -16.8043 -16.7667 -16.7667 -16.6148 -16.6148 -16.5721 -16.5721 -16.4802 -16.4802 -16.4263 -16.4263 -16.2698 -16.2698 -16.2447 -16.2447 -7.5687 -7.5687 -7.4360 -7.4360 -7.1467 -7.1467 -6.9201 -6.9201 -6.4852 -6.4852 -6.3088 -6.3088 -5.9167 -5.9167 -5.8016 -5.8016 -5.6940 -5.6940 -4.2598 -4.2598 -4.1701 -4.1701 -4.0958 -4.0958 -3.8954 -3.8954 -3.8407 -3.8407 -3.5672 -3.5672 -3.5165 -3.5165 -3.3974 -3.3974 -3.3158 -3.3158 -3.2550 -3.2550 -3.0987 -3.0987 -3.0542 -3.0542 -2.3039 -2.3039 -2.0445 -2.0445 -1.8156 -1.8156 -1.5927 -1.5927 -1.5631 -1.5631 -1.4152 -1.4152 -1.3917 -1.3917 -1.3029 -1.3029 -1.2302 -1.2302 -1.1694 -1.1694 -0.9914 -0.9914 -0.9631 -0.9631 -0.8177 -0.8177 -0.7590 -0.7590 -0.7109 -0.7109 -0.6664 -0.6664 -0.5763 -0.5763 -0.5539 -0.5539 -0.3895 -0.3895 -0.3057 -0.3057 -0.2277 -0.2277 -0.1813 -0.1813 -0.0743 -0.0743 -0.0116 -0.0116 0.0132 0.0132 0.0658 0.0658 0.1002 0.1002 0.1534 0.1534 0.1920 0.1920 0.2192 0.2192 0.2661 0.2661 0.3535 0.3535 4.4267 4.4267 5.6901 5.6901 6.4481 6.4481 6.4988 6.4988 6.9756 6.9756 7.7633 7.7633 8.5102 8.5102 8.9110 8.9110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.9756 0.9756 0.7605 0.7605 0.0600 0.0600 0.0037 0.0037 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0081 0.0255 ( 12784 PWs) bands (ev): -19.1740 -19.1740 -19.0710 -19.0710 -18.8775 -18.8775 -18.8361 -18.8361 -17.2646 -17.2646 -17.2209 -17.2209 -16.9525 -16.9525 -16.9184 -16.9184 -16.8520 -16.8520 -16.7830 -16.7830 -16.5879 -16.5879 -16.5633 -16.5633 -16.4784 -16.4784 -16.4143 -16.4143 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9892 0.9892 0.9351 0.9351 0.7046 0.7046 0.0276 0.0276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0081 0.2552 ( 12780 PWs) bands (ev): -19.1524 -19.1524 -19.0913 -19.0913 -18.8721 -18.8721 -18.8462 -18.8462 -17.2607 -17.2607 -17.2244 -17.2244 -16.9575 -16.9575 -16.9170 -16.9170 -16.8243 -16.8243 -16.7965 -16.7965 -16.5816 -16.5816 -16.5663 -16.5663 -16.4769 -16.4769 -16.4222 -16.4222 -16.2409 -16.2409 -16.2360 -16.2360 -7.6264 -7.6264 -7.3558 -7.3558 -7.1869 -7.1869 -6.9309 -6.9309 -6.4068 -6.4068 -6.2964 -6.2964 -5.8334 -5.8334 -5.7821 -5.7821 -5.7242 -5.7242 -4.2638 -4.2638 -4.0870 -4.0870 -4.0073 -4.0073 -3.8941 -3.8941 -3.8262 -3.8262 -3.5783 -3.5783 -3.5493 -3.5493 -3.4302 -3.4302 -3.3712 -3.3712 -3.3199 -3.3199 -3.2666 -3.2666 -3.0421 -3.0421 -2.3628 -2.3628 -2.0532 -2.0532 -1.7003 -1.7003 -1.6473 -1.6473 -1.5909 -1.5909 -1.4088 -1.4088 -1.3502 -1.3502 -1.2928 -1.2928 -1.1614 -1.1614 -1.1000 -1.1000 -1.0036 -1.0036 -0.9829 -0.9829 -0.9469 -0.9469 -0.8054 -0.8054 -0.7676 -0.7676 -0.7073 -0.7073 -0.5821 -0.5821 -0.4600 -0.4600 -0.3852 -0.3852 -0.3356 -0.3356 -0.2118 -0.2118 -0.1687 -0.1687 -0.1093 -0.1093 -0.0782 -0.0782 0.0187 0.0187 0.0742 0.0742 0.1022 0.1022 0.1250 0.1250 0.1465 0.1465 0.2554 0.2554 0.3734 0.3734 0.4640 0.4640 4.5717 4.5717 5.7476 5.7476 6.1783 6.1783 6.5598 6.5598 7.0705 7.0705 8.0260 8.0260 8.6060 8.6060 8.7934 8.7934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9557 0.9557 0.7326 0.7326 0.3391 0.3391 0.0954 0.0954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0081-0.2042 ( 12798 PWs) bands (ev): -19.1483 -19.1483 -19.0975 -19.0975 -18.8679 -18.8679 -18.8481 -18.8481 -17.2641 -17.2641 -17.2209 -17.2209 -16.9390 -16.9390 -16.9307 -16.9307 -16.8435 -16.8435 -16.7843 -16.7843 -16.5849 -16.5849 -16.5639 -16.5639 -16.4625 -16.4625 -16.4350 -16.4350 -16.2456 -16.2456 -16.2302 -16.2302 -7.6033 -7.6033 -7.4236 -7.4236 -7.1535 -7.1535 -6.9056 -6.9056 -6.4154 -6.4154 -6.2945 -6.2945 -5.8393 -5.8393 -5.7859 -5.7859 -5.7212 -5.7212 -4.2613 -4.2613 -4.0727 -4.0727 -3.9869 -3.9869 -3.9063 -3.9063 -3.8361 -3.8361 -3.6334 -3.6334 -3.5414 -3.5414 -3.4483 -3.4483 -3.4130 -3.4130 -3.2731 -3.2731 -3.1841 -3.1841 -3.0884 -3.0884 -2.2746 -2.2746 -2.1514 -2.1514 -1.7708 -1.7708 -1.6563 -1.6563 -1.5466 -1.5466 -1.4133 -1.4133 -1.3370 -1.3370 -1.2633 -1.2633 -1.2141 -1.2141 -1.0892 -1.0892 -1.0149 -1.0149 -0.9631 -0.9631 -0.8916 -0.8916 -0.8373 -0.8373 -0.7749 -0.7749 -0.6174 -0.6174 -0.5841 -0.5841 -0.4863 -0.4863 -0.3918 -0.3918 -0.2364 -0.2364 -0.2103 -0.2103 -0.1943 -0.1943 -0.1059 -0.1059 -0.0765 -0.0765 0.0066 0.0066 0.0530 0.0530 0.0692 0.0692 0.1124 0.1124 0.1297 0.1297 0.2738 0.2738 0.3610 0.3610 0.4508 0.4508 4.5439 4.5439 5.7793 5.7793 6.2033 6.2033 6.6008 6.6008 6.9423 6.9423 8.1263 8.1263 8.5341 8.5341 8.8940 8.8942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9903 0.9903 0.9688 0.9688 0.5655 0.5655 0.2665 0.2665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2638 0.0960 ( 12810 PWs) bands (ev): -19.1134 -19.1134 -19.0603 -19.0603 -18.9553 -18.9553 -18.8508 -18.8508 -17.2386 -17.2386 -17.1899 -17.1899 -16.9661 -16.9661 -16.9067 -16.9067 -16.8280 -16.8280 -16.7882 -16.7882 -16.6245 -16.6245 -16.5818 -16.5818 -16.4992 -16.4992 -16.4179 -16.4179 -16.2354 -16.2354 -16.2107 -16.2107 -7.6120 -7.6120 -7.3416 -7.3416 -7.1636 -7.1636 -6.9338 -6.9338 -6.4110 -6.4110 -6.3160 -6.3160 -5.8383 -5.8383 -5.8073 -5.8073 -5.7230 -5.7230 -4.2410 -4.2410 -4.1425 -4.1425 -4.1122 -4.1122 -3.9540 -3.9540 -3.8801 -3.8801 -3.6335 -3.6335 -3.4505 -3.4505 -3.3890 -3.3890 -3.3486 -3.3486 -3.2337 -3.2337 -3.1672 -3.1672 -2.9974 -2.9974 -2.2748 -2.2748 -1.9821 -1.9821 -1.7977 -1.7977 -1.7298 -1.7298 -1.6044 -1.6044 -1.4951 -1.4951 -1.3597 -1.3597 -1.2783 -1.2783 -1.1541 -1.1541 -1.1081 -1.1081 -1.0706 -1.0706 -1.0319 -1.0319 -0.8775 -0.8775 -0.8197 -0.8197 -0.7625 -0.7625 -0.6621 -0.6621 -0.5989 -0.5989 -0.4679 -0.4679 -0.3607 -0.3607 -0.3093 -0.3093 -0.2324 -0.2324 -0.1665 -0.1665 -0.0835 -0.0835 -0.0490 -0.0490 0.0159 0.0159 0.0537 0.0537 0.0988 0.0988 0.1337 0.1337 0.2182 0.2182 0.2316 0.2316 0.3544 0.3544 0.3819 0.3819 4.7454 4.7454 5.9007 5.9007 6.0268 6.0268 6.3509 6.3509 7.1723 7.1723 8.0173 8.0173 8.5790 8.5791 8.8774 8.8777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9898 0.9898 0.7788 0.7788 0.2133 0.2133 0.0005 0.0005 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2638 0.3257 ( 12796 PWs) bands (ev): -19.1005 -19.1005 -19.0681 -19.0681 -18.9503 -18.9503 -18.8634 -18.8634 -17.2357 -17.2357 -17.1940 -17.1940 -16.9551 -16.9551 -16.9098 -16.9098 -16.8368 -16.8368 -16.7778 -16.7778 -16.6251 -16.6251 -16.5862 -16.5862 -16.4913 -16.4913 -16.4232 -16.4232 -16.2363 -16.2363 -16.2127 -16.2127 -7.6425 -7.6425 -7.3099 -7.3099 -7.1630 -7.1630 -6.9225 -6.9225 -6.4076 -6.4076 -6.3275 -6.3275 -5.8438 -5.8438 -5.8091 -5.8091 -5.7296 -5.7296 -4.2380 -4.2380 -4.1530 -4.1530 -4.1160 -4.1160 -3.9091 -3.9091 -3.8675 -3.8675 -3.6470 -3.6470 -3.5423 -3.5423 -3.4075 -3.4075 -3.3076 -3.3076 -3.2122 -3.2122 -3.1185 -3.1185 -3.0446 -3.0446 -2.1641 -2.1641 -2.0036 -2.0036 -1.8509 -1.8509 -1.7111 -1.7111 -1.6052 -1.6052 -1.4972 -1.4972 -1.4084 -1.4084 -1.3577 -1.3577 -1.1715 -1.1715 -1.0589 -1.0589 -1.0110 -1.0110 -0.9522 -0.9522 -0.9071 -0.9071 -0.8688 -0.8688 -0.7575 -0.7575 -0.5985 -0.5985 -0.5582 -0.5582 -0.4501 -0.4501 -0.4164 -0.4164 -0.2945 -0.2945 -0.2358 -0.2358 -0.1567 -0.1567 -0.0999 -0.0999 -0.0898 -0.0898 -0.0158 -0.0158 0.0600 0.0600 0.0965 0.0965 0.1450 0.1450 0.1869 0.1869 0.2639 0.2639 0.3199 0.3199 0.3873 0.3873 4.7900 4.7900 5.8255 5.8255 6.0647 6.0647 6.4354 6.4354 7.0860 7.0860 7.9999 7.9999 8.5310 8.5310 8.9189 8.9191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9839 0.9839 0.8064 0.8064 0.1054 0.1054 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2638-0.1337 ( 12789 PWs) bands (ev): -19.0994 -19.0994 -19.0767 -19.0767 -18.9355 -18.9355 -18.8701 -18.8701 -17.2378 -17.2378 -17.1920 -17.1920 -16.9477 -16.9477 -16.9183 -16.9183 -16.8239 -16.8239 -16.7951 -16.7951 -16.6254 -16.6254 -16.5901 -16.5901 -16.4651 -16.4651 -16.4413 -16.4413 -16.2373 -16.2373 -16.2106 -16.2106 -7.6210 -7.6210 -7.3097 -7.3097 -7.1904 -7.1904 -6.9226 -6.9226 -6.4123 -6.4123 -6.3205 -6.3205 -5.8431 -5.8431 -5.8117 -5.8117 -5.7294 -5.7294 -4.2372 -4.2372 -4.1626 -4.1626 -4.0759 -4.0759 -3.9433 -3.9433 -3.8536 -3.8536 -3.6994 -3.6994 -3.5132 -3.5132 -3.3386 -3.3386 -3.3024 -3.3024 -3.2027 -3.2027 -3.1545 -3.1545 -3.0415 -3.0415 -2.2814 -2.2814 -2.0068 -2.0068 -1.8643 -1.8643 -1.6867 -1.6867 -1.5583 -1.5583 -1.4740 -1.4740 -1.4042 -1.4042 -1.3207 -1.3207 -1.1920 -1.1920 -1.1580 -1.1580 -0.9817 -0.9817 -0.9776 -0.9776 -0.8662 -0.8662 -0.7672 -0.7672 -0.7007 -0.7007 -0.6014 -0.6014 -0.5897 -0.5897 -0.5189 -0.5189 -0.3893 -0.3893 -0.3353 -0.3353 -0.2369 -0.2369 -0.1333 -0.1333 -0.1169 -0.1169 -0.0541 -0.0541 -0.0321 -0.0321 0.0382 0.0382 0.1109 0.1109 0.1475 0.1475 0.1855 0.1855 0.2864 0.2864 0.3122 0.3122 0.3535 0.3535 4.7567 4.7567 5.8160 5.8160 6.1013 6.1013 6.5266 6.5266 6.9835 6.9835 8.1067 8.1067 8.4408 8.4408 8.8880 8.8880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.5915 0.5915 0.0897 0.0897 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2477-0.0450 ( 12793 PWs) bands (ev): -19.1486 -19.1486 -19.0699 -19.0699 -18.9215 -18.9215 -18.8210 -18.8210 -17.2889 -17.2889 -17.2369 -17.2369 -16.9661 -16.9661 -16.9311 -16.9311 -16.7506 -16.7506 -16.6938 -16.6938 -16.6584 -16.6584 -16.6077 -16.6077 -16.4947 -16.4947 -16.4168 -16.4168 -16.2414 -16.2414 -16.2176 -16.2176 -7.5863 -7.5863 -7.3798 -7.3798 -7.2512 -7.2512 -6.8554 -6.8554 -6.4330 -6.4330 -6.2846 -6.2846 -5.8403 -5.8403 -5.7819 -5.7819 -5.6967 -5.6967 -4.3409 -4.3409 -4.1450 -4.1450 -4.1002 -4.1002 -3.9210 -3.9210 -3.7742 -3.7742 -3.6484 -3.6484 -3.5533 -3.5533 -3.4026 -3.4026 -3.3620 -3.3620 -3.2597 -3.2597 -3.1159 -3.1159 -2.9654 -2.9654 -2.2192 -2.2192 -2.0527 -2.0527 -1.8274 -1.8274 -1.7235 -1.7235 -1.5535 -1.5535 -1.4913 -1.4913 -1.3708 -1.3708 -1.2794 -1.2794 -1.2453 -1.2453 -1.0920 -1.0920 -1.0495 -1.0495 -0.9265 -0.9265 -0.9016 -0.9016 -0.7978 -0.7978 -0.7081 -0.7081 -0.6905 -0.6905 -0.6411 -0.6411 -0.6209 -0.6209 -0.4090 -0.4090 -0.2679 -0.2679 -0.2366 -0.2366 -0.1313 -0.1313 -0.0362 -0.0362 -0.0136 -0.0136 0.0155 0.0155 0.0614 0.0614 0.1085 0.1085 0.1347 0.1347 0.1611 0.1611 0.2838 0.2838 0.3447 0.3447 0.4259 0.4259 4.5814 4.5814 5.8945 5.8945 6.1441 6.1441 6.4864 6.4864 7.0030 7.0030 8.0568 8.0568 8.6210 8.6210 8.8043 8.8043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9994 0.9994 0.9822 0.9822 0.6327 0.6327 0.2009 0.2009 0.0350 0.0350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2477 0.1847 ( 12763 PWs) bands (ev): -19.1425 -19.1425 -19.0777 -19.0777 -18.8958 -18.8958 -18.8473 -18.8473 -17.2857 -17.2857 -17.2411 -17.2411 -16.9661 -16.9661 -16.9238 -16.9238 -16.7434 -16.7434 -16.7032 -16.7032 -16.6592 -16.6592 -16.6134 -16.6134 -16.4771 -16.4771 -16.4266 -16.4266 -16.2407 -16.2407 -16.2213 -16.2213 -7.5895 -7.5895 -7.3858 -7.3858 -7.2226 -7.2226 -6.8762 -6.8762 -6.4320 -6.4320 -6.2875 -6.2875 -5.8396 -5.8396 -5.7829 -5.7829 -5.7093 -5.7093 -4.3298 -4.3298 -4.1504 -4.1504 -4.1299 -4.1299 -3.8499 -3.8499 -3.7388 -3.7388 -3.6707 -3.6707 -3.5875 -3.5875 -3.5190 -3.5190 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7.0362 7.0362 8.1339 8.1339 8.4597 8.4597 8.8932 8.8933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9994 0.9994 0.9572 0.9572 0.8814 0.8814 0.0941 0.0941 0.0340 0.0340 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0.0396 0.0396 0.1189 0.1189 0.1321 0.1321 0.1999 0.1999 0.2844 0.2844 0.4034 0.4034 0.4521 0.4521 5.1271 5.1271 5.5643 5.5643 6.0451 6.0451 6.5804 6.5804 7.0357 7.0357 8.3881 8.3881 8.4417 8.4417 8.6761 8.6761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9963 0.9963 0.4453 0.4453 0.2342 0.2342 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2396 0.2492 ( 12801 PWs) bands (ev): -19.0916 -19.0916 -19.0776 -19.0776 -18.9169 -18.9169 -18.8535 -18.8535 -17.3023 -17.3023 -17.2279 -17.2279 -16.9713 -16.9713 -16.9480 -16.9480 -16.7856 -16.7856 -16.7300 -16.7300 -16.6399 -16.6399 -16.6178 -16.6178 -16.4720 -16.4720 -16.4408 -16.4408 -16.2140 -16.2140 -16.1917 -16.1917 -7.6394 -7.6394 -7.3622 -7.3622 -7.1331 -7.1331 -6.8775 -6.8775 -6.3940 -6.3940 -6.3048 -6.3048 -5.8331 -5.8331 -5.7617 -5.7617 -5.6865 -5.6865 -4.2827 -4.2827 -4.1931 -4.1931 -4.0964 -4.0964 -3.9204 -3.9204 -3.7955 -3.7955 -3.7495 -3.7495 -3.6069 -3.6069 -3.4559 -3.4559 -3.2494 -3.2494 -3.1978 -3.1978 -3.1079 -3.1079 -2.9990 -2.9990 -2.1490 -2.1490 -2.0091 -2.0091 -1.8234 -1.8234 -1.7602 -1.7602 -1.6013 -1.6013 -1.5133 -1.5133 -1.4854 -1.4854 -1.3885 -1.3885 -1.1988 -1.1988 -1.1261 -1.1261 -1.0079 -1.0079 -0.9324 -0.9324 -0.8789 -0.8789 -0.8296 -0.8296 -0.7231 -0.7231 -0.6293 -0.6293 -0.5572 -0.5572 -0.5191 -0.5191 -0.4268 -0.4268 -0.3106 -0.3106 -0.2670 -0.2670 -0.1719 -0.1719 -0.1091 -0.1091 -0.0231 -0.0231 -0.0102 -0.0102 0.0059 0.0059 0.1053 0.1053 0.1207 0.1207 0.1971 0.1971 0.2579 0.2579 0.4213 0.4213 0.4706 0.4706 5.1422 5.1422 5.6245 5.6245 5.9762 5.9762 6.6018 6.6018 7.0182 7.0182 8.3707 8.3707 8.4285 8.4285 8.7194 8.7194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.6858 0.6858 0.4139 0.4139 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2396-0.2102 ( 12787 PWs) bands (ev): -19.1029 -19.1029 -19.0675 -19.0675 -18.9131 -18.9131 -18.8555 -18.8555 -17.3018 -17.3018 -17.2286 -17.2286 -16.9709 -16.9709 -16.9433 -16.9433 -16.7846 -16.7846 -16.7409 -16.7409 -16.6479 -16.6479 -16.6131 -16.6131 -16.4636 -16.4636 -16.4427 -16.4427 -16.2127 -16.2127 -16.1916 -16.1916 -7.6441 -7.6441 -7.3213 -7.3213 -7.1369 -7.1369 -6.9261 -6.9261 -6.3950 -6.3950 -6.2974 -6.2974 -5.8328 -5.8328 -5.7613 -5.7613 -5.6803 -5.6803 -4.3295 -4.3295 -4.1758 -4.1758 -4.0767 -4.0767 -3.8890 -3.8890 -3.8236 -3.8236 -3.7468 -3.7468 -3.5599 -3.5599 -3.4665 -3.4665 -3.2724 -3.2724 -3.2004 -3.2004 -3.0740 -3.0740 -3.0042 -3.0042 -2.2407 -2.2407 -1.9530 -1.9530 -1.8384 -1.8384 -1.7701 -1.7701 -1.5644 -1.5644 -1.5457 -1.5457 -1.4585 -1.4585 -1.3942 -1.3942 -1.2509 -1.2509 -1.1029 -1.1029 -0.9766 -0.9766 -0.9394 -0.9394 -0.8757 -0.8757 -0.7862 -0.7862 -0.7133 -0.7133 -0.6291 -0.6291 -0.5847 -0.5847 -0.5649 -0.5649 -0.4241 -0.4241 -0.3846 -0.3846 -0.1654 -0.1654 -0.1536 -0.1536 -0.0900 -0.0900 -0.0614 -0.0614 -0.0063 -0.0063 0.0285 0.0285 0.0432 0.0432 0.1483 0.1483 0.1880 0.1880 0.3439 0.3439 0.3738 0.3738 0.4431 0.4431 5.1180 5.1180 5.6215 5.6215 5.9967 5.9967 6.6484 6.6484 7.0124 7.0124 8.3955 8.3955 8.4316 8.4316 8.6430 8.6430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9984 0.9984 0.9953 0.9953 0.0846 0.0846 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1159 ev ! total energy = -698.29583985 Ry Harris-Foulkes estimate = -698.29583986 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -355.21632403 Ry hartree contribution = 239.36325724 Ry xc contribution = -185.70518422 Ry ewald contribution = -396.73542909 Ry smearing contrib. (-TS) = -0.00215976 Ry convergence has been achieved in 39 iterations Writing output data file CdxAsO4x4.save init_run : 14.48s CPU 9.19s WALL ( 1 calls) electrons : 914.75s CPU 584.16s WALL ( 1 calls) Called by init_run: wfcinit : 9.99s CPU 5.33s WALL ( 1 calls) potinit : 0.96s CPU 0.91s WALL ( 1 calls) Called by electrons: c_bands : 646.90s CPU 435.13s WALL ( 39 calls) sum_band : 232.24s CPU 126.00s WALL ( 39 calls) v_of_rho : 3.02s CPU 1.54s WALL ( 40 calls) v_h : 0.25s CPU 0.11s WALL ( 40 calls) v_xc : 2.77s CPU 1.42s WALL ( 40 calls) newd : 29.75s CPU 20.07s WALL ( 40 calls) mix_rho : 1.98s CPU 1.01s WALL ( 39 calls) Called by c_bands: init_us_2 : 3.44s CPU 1.88s WALL ( 1501 calls) cegterg : 618.35s CPU 419.81s WALL ( 741 calls) Called by sum_band: sum_band:bec : 9.55s CPU 4.90s WALL ( 741 calls) addusdens : 26.64s CPU 18.01s WALL ( 39 calls) Called by *egterg: h_psi : 378.93s CPU 232.95s WALL ( 2338 calls) s_psi : 46.15s CPU 29.78s WALL ( 2338 calls) g_psi : 0.99s CPU 0.65s WALL ( 1578 calls) cdiaghg : 87.26s CPU 79.97s WALL ( 2319 calls) cegterg:over : 22.51s CPU 22.49s WALL ( 1578 calls) cegterg:upda : 30.84s CPU 20.92s WALL ( 1578 calls) cegterg:last : 8.52s CPU 8.49s WALL ( 741 calls) cdiaghg:chol : 5.27s CPU 5.02s WALL ( 2319 calls) cdiaghg:inve : 3.88s CPU 3.68s WALL ( 2319 calls) cdiaghg:para : 7.41s CPU 6.91s WALL ( 4638 calls) Called by h_psi: h_psi:vloc : 273.86s CPU 165.81s WALL ( 2338 calls) h_psi:vnl : 101.64s CPU 65.06s WALL ( 2338 calls) add_vuspsi : 48.33s CPU 30.54s WALL ( 2338 calls) General routines calbec : 85.99s CPU 51.12s WALL ( 3079 calls) fft : 6.35s CPU 3.33s WALL ( 1224 calls) ffts : 0.37s CPU 0.19s WALL ( 316 calls) fftw : 295.23s CPU 172.16s WALL ( 1251548 calls) interpolate : 1.69s CPU 0.88s WALL ( 316 calls) Parallel routines fft_scatter : 174.72s CPU 105.08s WALL ( 1253088 calls) PWSCF : 15m36.75s CPU 10m 2.77s WALL This run was terminated on: 18:41:29 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=