Program PWSCF v.5.1.1 starts on 23Jul2015 at 17:53:25 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ir.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 13 4 1561 368 64 Max 36 14 5 1568 398 67 Sum 1707 671 205 75069 18435 3119 bravais-lattice index = 14 lattice parameter (alat) = 6.5951 a.u. unit-cell volume = 830.0247 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 306.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.595144 celldm(2)= 1.607736 celldm(3)= 1.799713 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.607736 0.000000 ) a(3) = ( 0.000000 0.000000 1.799713 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.621993 -0.000000 ) b(3) = ( 0.000000 0.000000 0.555644 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Ir read from file: /home/autes/Pseudo/Ir.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6b565eb6e2516fc30fbc5a2cc5b4266f 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 1277 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 Ge 4.00 72.64000 Ge( 1.00) Ir 9.00 192.21700 Ir( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8038682 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8998567 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8038682 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8998567 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8038682 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8998567 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8038682 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8998567 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1389110), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.2778220), wk = 0.0089286 k( 4) = ( 0.0000000 0.1554981 -0.0000000), wk = 0.0178571 k( 5) = ( 0.0000000 0.1554981 0.1389110), wk = 0.0357143 k( 6) = ( 0.0000000 0.1554981 -0.2778220), wk = 0.0178571 k( 7) = ( 0.0000000 -0.3109963 0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 -0.3109963 0.1389110), wk = 0.0178571 k( 9) = ( 0.0000000 -0.3109963 -0.2778220), wk = 0.0089286 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0178571 k( 11) = ( 0.1428571 -0.0000000 0.1389110), wk = 0.0357143 k( 12) = ( 0.1428571 -0.0000000 -0.2778220), wk = 0.0178571 k( 13) = ( 0.1428571 0.1554981 -0.0000000), wk = 0.0357143 k( 14) = ( 0.1428571 0.1554981 0.1389110), wk = 0.0714286 k( 15) = ( 0.1428571 0.1554981 -0.2778220), wk = 0.0357143 k( 16) = ( 0.1428571 -0.3109963 0.0000000), wk = 0.0178571 k( 17) = ( 0.1428571 -0.3109963 0.1389110), wk = 0.0357143 k( 18) = ( 0.1428571 -0.3109963 -0.2778220), wk = 0.0178571 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0178571 k( 20) = ( 0.2857143 -0.0000000 0.1389110), wk = 0.0357143 k( 21) = ( 0.2857143 -0.0000000 -0.2778220), wk = 0.0178571 k( 22) = ( 0.2857143 0.1554981 -0.0000000), wk = 0.0357143 k( 23) = ( 0.2857143 0.1554981 0.1389110), wk = 0.0714286 k( 24) = ( 0.2857143 0.1554981 -0.2778220), wk = 0.0357143 k( 25) = ( 0.2857143 -0.3109963 0.0000000), wk = 0.0178571 k( 26) = ( 0.2857143 -0.3109963 0.1389110), wk = 0.0357143 k( 27) = ( 0.2857143 -0.3109963 -0.2778220), wk = 0.0178571 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0178571 k( 29) = ( 0.4285714 -0.0000000 0.1389110), wk = 0.0357143 k( 30) = ( 0.4285714 -0.0000000 -0.2778220), wk = 0.0178571 k( 31) = ( 0.4285714 0.1554981 -0.0000000), wk = 0.0357143 k( 32) = ( 0.4285714 0.1554981 0.1389110), wk = 0.0714286 k( 33) = ( 0.4285714 0.1554981 -0.2778220), wk = 0.0357143 k( 34) = ( 0.4285714 -0.3109963 -0.0000000), wk = 0.0178571 k( 35) = ( 0.4285714 -0.3109963 0.1389110), wk = 0.0357143 k( 36) = ( 0.4285714 -0.3109963 -0.2778220), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0089286 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0178571 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0178571 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0089286 k( 10) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0178571 k( 11) = ( 0.1428571 0.0000000 0.2500000), wk = 0.0357143 k( 12) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0178571 k( 13) = ( 0.1428571 0.2500000 0.0000000), wk = 0.0357143 k( 14) = ( 0.1428571 0.2500000 0.2500000), wk = 0.0714286 k( 15) = ( 0.1428571 0.2500000 -0.5000000), wk = 0.0357143 k( 16) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0178571 k( 17) = ( 0.1428571 -0.5000000 0.2500000), wk = 0.0357143 k( 18) = ( 0.1428571 -0.5000000 -0.5000000), wk = 0.0178571 k( 19) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0178571 k( 20) = ( 0.2857143 0.0000000 0.2500000), wk = 0.0357143 k( 21) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0178571 k( 22) = ( 0.2857143 0.2500000 0.0000000), wk = 0.0357143 k( 23) = ( 0.2857143 0.2500000 0.2500000), wk = 0.0714286 k( 24) = ( 0.2857143 0.2500000 -0.5000000), wk = 0.0357143 k( 25) = ( 0.2857143 -0.5000000 0.0000000), wk = 0.0178571 k( 26) = ( 0.2857143 -0.5000000 0.2500000), wk = 0.0357143 k( 27) = ( 0.2857143 -0.5000000 -0.5000000), wk = 0.0178571 k( 28) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0178571 k( 29) = ( 0.4285714 0.0000000 0.2500000), wk = 0.0357143 k( 30) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0178571 k( 31) = ( 0.4285714 0.2500000 0.0000000), wk = 0.0357143 k( 32) = ( 0.4285714 0.2500000 0.2500000), wk = 0.0714286 k( 33) = ( 0.4285714 0.2500000 -0.5000000), wk = 0.0357143 k( 34) = ( 0.4285714 -0.5000000 0.0000000), wk = 0.0178571 k( 35) = ( 0.4285714 -0.5000000 0.2500000), wk = 0.0357143 k( 36) = ( 0.4285714 -0.5000000 -0.5000000), wk = 0.0178571 Dense grid: 75069 G-vectors FFT dimensions: ( 40, 60, 72) Smooth grid: 18435 G-vectors FFT dimensions: ( 24, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 104, 62) NL pseudopotentials 0.15 Mb ( 52, 192) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1566) G-vector shells 0.01 Mb ( 801) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 104, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.36 Mb ( 192, 2, 62) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 51.99657, renormalised to 52.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 54.5 secs per-process dynamical memory: 34.5 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.11E-04, avg # of iterations = 2.9 total cpu time spent up to now is 76.1 secs total energy = -264.75887792 Ry Harris-Foulkes estimate = -264.82658779 Ry estimated scf accuracy < 0.18806637 Ry iteration # 2 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.62E-04, avg # of iterations = 2.0 total cpu time spent up to now is 84.8 secs total energy = -264.78203849 Ry Harris-Foulkes estimate = -264.78972044 Ry estimated scf accuracy < 0.04188907 Ry iteration # 3 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.06E-05, avg # of iterations = 1.4 total cpu time spent up to now is 91.9 secs total energy = -264.77951560 Ry Harris-Foulkes estimate = -264.78426273 Ry estimated scf accuracy < 0.01693836 Ry iteration # 4 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.26E-05, avg # of iterations = 2.1 total cpu time spent up to now is 101.2 secs total energy = -264.78130220 Ry Harris-Foulkes estimate = -264.78217254 Ry estimated scf accuracy < 0.00167359 Ry iteration # 5 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.22E-06, avg # of iterations = 5.9 total cpu time spent up to now is 118.9 secs total energy = -264.78196508 Ry Harris-Foulkes estimate = -264.78201637 Ry estimated scf accuracy < 0.00058937 Ry iteration # 6 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 1.1 total cpu time spent up to now is 125.6 secs total energy = -264.78190198 Ry Harris-Foulkes estimate = -264.78199552 Ry estimated scf accuracy < 0.00024084 Ry iteration # 7 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.63E-07, avg # of iterations = 3.0 total cpu time spent up to now is 139.2 secs total energy = -264.78196231 Ry Harris-Foulkes estimate = -264.78196066 Ry estimated scf accuracy < 0.00000516 Ry iteration # 8 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.91E-09, avg # of iterations = 4.3 total cpu time spent up to now is 158.1 secs total energy = -264.78196713 Ry Harris-Foulkes estimate = -264.78196767 Ry estimated scf accuracy < 0.00000708 Ry iteration # 9 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.91E-09, avg # of iterations = 1.0 total cpu time spent up to now is 164.8 secs total energy = -264.78196648 Ry Harris-Foulkes estimate = -264.78196729 Ry estimated scf accuracy < 0.00000279 Ry iteration # 10 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.37E-09, avg # of iterations = 2.3 total cpu time spent up to now is 176.1 secs total energy = -264.78196737 Ry Harris-Foulkes estimate = -264.78196720 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.48E-10, avg # of iterations = 3.2 total cpu time spent up to now is 189.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2285 PWs) bands (ev): 0.5792 0.5792 3.5880 3.5880 3.6020 3.6020 5.1730 5.1730 6.4712 6.4712 6.7375 6.7375 8.1237 8.1237 8.6575 8.6575 8.7514 8.7514 8.9014 8.9014 8.9166 8.9166 9.1827 9.1827 9.5547 9.5547 9.9842 9.9842 10.1984 10.1984 10.4855 10.4855 10.7085 10.7085 11.1746 11.1746 11.5533 11.5533 11.7522 11.7522 11.9052 11.9052 11.9663 11.9663 12.3029 12.3029 12.5063 12.5063 12.6159 12.6159 13.4311 13.4311 13.6779 13.6779 14.2399 14.2399 15.6508 15.6508 16.2820 16.2820 17.5037 17.5037 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 0.0100 0.0100 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 0.1389 ( 2297 PWs) bands (ev): 0.8319 0.8319 2.5846 2.5846 4.3010 4.3010 5.0609 5.0609 6.2384 6.2384 7.7219 7.7219 7.8049 7.8049 8.6180 8.6180 8.7523 8.7523 8.8746 8.8746 8.8977 8.8977 8.9608 8.9608 9.6044 9.6044 9.9433 9.9433 10.0625 10.0625 10.4776 10.4776 10.7098 10.7098 11.2439 11.2439 11.4708 11.4708 11.5157 11.5157 11.9414 11.9414 11.9999 11.9999 12.2187 12.2187 12.4592 12.4592 12.6548 12.6548 13.2369 13.2369 14.4296 14.4296 14.6018 14.6018 15.8302 15.8302 16.4090 16.4090 17.0205 17.0205 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2778 ( 2336 PWs) bands (ev): 1.5507 1.5507 1.5507 1.5507 4.7642 4.7642 4.7642 4.7642 6.8123 6.8123 6.8123 6.8123 8.4339 8.4339 8.4339 8.4339 8.9113 8.9113 8.9113 8.9113 8.9293 8.9293 8.9293 8.9293 9.8268 9.8268 9.8268 9.8268 10.1548 10.1548 10.1548 10.1548 10.8950 10.8950 10.8950 10.8950 11.3900 11.3900 11.3900 11.3900 12.0396 12.0396 12.0396 12.0396 12.3586 12.3586 12.3586 12.3586 12.7067 12.7067 12.7067 12.7067 15.1534 15.1534 15.1534 15.1534 16.0614 16.0614 16.0614 16.0614 16.9209 16.9209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1555-0.0000 ( 2308 PWs) bands (ev): 0.9086 0.9086 3.0555 3.0555 3.7363 3.7363 4.4065 4.4065 6.6973 6.6973 7.5312 7.5312 7.9406 7.9406 8.6943 8.6943 8.7895 8.7895 9.0545 9.0545 9.1247 9.1247 9.3722 9.3722 9.5989 9.5989 9.7298 9.7298 10.4256 10.4256 10.5723 10.5723 10.8032 10.8032 10.9918 10.9918 11.0614 11.0614 11.4505 11.4505 11.5924 11.5924 11.8452 11.8452 12.2116 12.2116 12.6328 12.6328 12.7168 12.7168 13.4645 13.4645 14.4000 14.4000 14.6205 14.6205 15.9734 15.9734 16.4821 16.4821 17.1589 17.1589 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1555 0.1389 ( 2301 PWs) bands (ev): 1.1516 1.1516 2.7032 2.7032 3.6821 3.6821 4.3064 4.3064 7.1555 7.1555 7.5083 7.5083 7.7150 7.7150 8.7630 8.7630 8.8887 8.8887 8.9416 8.9416 9.0590 9.0590 9.2758 9.2758 9.7449 9.7449 9.8440 9.8440 10.1586 10.1586 10.5373 10.5373 10.6532 10.6532 11.0471 11.0471 11.0822 11.0822 11.4333 11.4333 11.6601 11.6601 12.1111 12.1111 12.3067 12.3067 12.5196 12.5196 12.6088 12.6088 13.2012 13.2012 14.5915 14.5915 15.3528 15.3528 15.8265 15.8265 16.6835 16.6835 17.2406 17.2406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1555-0.2778 ( 2302 PWs) bands (ev): 1.8299 1.8299 1.8299 1.8299 3.9929 3.9929 3.9929 3.9929 7.3869 7.3869 7.3869 7.3869 8.1465 8.1465 8.1465 8.1465 8.9888 8.9888 8.9888 8.9888 9.1470 9.1470 9.1470 9.1470 9.9961 9.9961 9.9961 9.9961 10.2285 10.2285 10.2285 10.2285 10.7120 10.7120 10.7120 10.7120 11.1959 11.1959 11.1959 11.1959 12.0560 12.0560 12.0560 12.0560 12.3208 12.3208 12.3208 12.3208 12.9404 12.9404 12.9404 12.9404 15.1377 15.1377 15.1377 15.1377 16.5805 16.5805 16.5805 16.5805 17.0248 17.0248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3110 0.0000 ( 2314 PWs) bands (ev): 1.8347 1.8347 1.8347 1.8347 4.0172 4.0172 4.0172 4.0172 6.9512 6.9512 6.9512 6.9512 8.8541 8.8541 8.8541 8.8541 9.1180 9.1180 9.1180 9.1180 9.1570 9.1570 9.1570 9.1570 9.9469 9.9469 9.9469 9.9469 10.1778 10.1778 10.1778 10.1778 10.8487 10.8487 10.8487 10.8487 11.2385 11.2385 11.2385 11.2385 11.3576 11.3576 11.3576 11.3576 12.5739 12.5739 12.5739 12.5739 12.9196 12.9196 12.9196 12.9196 15.0494 15.0494 15.0494 15.0494 16.6042 16.6042 16.6042 16.6042 16.9418 16.9418 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3110 0.1389 ( 2324 PWs) bands (ev): 2.0298 2.0298 2.0298 2.0298 3.6324 3.6324 3.6324 3.6324 7.1929 7.1929 7.1929 7.1929 8.6708 8.6708 8.6708 8.6708 9.0461 9.0461 9.0461 9.0461 9.2812 9.2812 9.2812 9.2812 9.8466 9.8466 9.8466 9.8466 10.2956 10.2956 10.2956 10.2956 10.7230 10.7230 10.7230 10.7230 11.1854 11.1854 11.1854 11.1854 11.7052 11.7052 11.7052 11.7052 12.3970 12.3970 12.3970 12.3970 12.9601 12.9601 12.9601 12.9601 15.3843 15.3843 15.3843 15.3843 16.6522 16.6522 16.6522 16.6522 17.1278 17.1278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3110-0.2778 ( 2296 PWs) bands (ev): 2.3543 2.3543 2.3543 2.3543 3.1432 3.1432 3.1432 3.1432 7.4792 7.4792 7.4792 7.4792 8.3703 8.3703 8.3703 8.3703 9.0743 9.0743 9.0743 9.0743 9.4989 9.4989 9.4989 9.4989 9.6642 9.6642 9.6642 9.6642 10.3921 10.3921 10.3921 10.3921 10.5714 10.5714 10.5714 10.5714 11.1448 11.1448 11.1448 11.1448 11.9803 11.9803 11.9803 11.9803 12.2126 12.2126 12.2126 12.2126 13.1669 13.1669 13.1669 13.1669 15.6319 15.6319 15.6319 15.6319 16.6362 16.6362 16.6362 16.6362 17.7214 17.7214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 2297 PWs) bands (ev): 0.8574 0.8574 3.6804 3.6804 3.8576 3.8576 5.0145 5.0145 6.7037 6.7037 6.8334 6.8334 8.1781 8.1781 8.4410 8.4410 8.5845 8.5845 8.8337 8.8337 8.9521 8.9521 9.4048 9.4048 9.6699 9.6699 9.9142 9.9142 10.2269 10.2269 10.3278 10.3278 10.7110 10.7110 10.8134 10.8134 11.2162 11.2162 11.2825 11.2825 11.8092 11.8092 12.0397 12.0397 12.3540 12.3540 12.6694 12.6694 13.0585 13.0585 13.2361 13.2361 13.8400 13.8400 14.3752 14.3752 15.6744 15.6744 16.4601 16.4601 16.7999 16.7999 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1389 ( 2298 PWs) bands (ev): 1.1035 1.1035 2.8050 2.8050 4.3754 4.3754 4.9294 4.9294 6.4832 6.4832 7.8237 7.8237 8.0652 8.0652 8.3025 8.3025 8.7121 8.7121 8.7760 8.7760 8.9599 8.9599 9.0294 9.0294 9.7081 9.7081 9.7583 9.7583 10.1896 10.1896 10.3511 10.3511 10.4876 10.4876 10.6580 10.6580 10.9682 10.9682 11.7749 11.7749 11.8949 11.8949 12.2194 12.2194 12.2641 12.2641 12.3659 12.3659 13.1497 13.1497 13.3658 13.3658 13.9396 13.9396 14.6732 14.6732 15.8068 15.8068 16.2505 16.2505 17.0237 17.0237 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 0.5517 0.5517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.2778 ( 2304 PWs) bands (ev): 1.8027 1.8027 1.8036 1.8036 4.7091 4.7091 4.7168 4.7168 7.0873 7.0873 7.0983 7.0983 8.3894 8.3894 8.4904 8.4904 8.7777 8.7777 8.8597 8.8597 8.9527 8.9527 8.9561 8.9561 9.6852 9.6852 9.7866 9.7866 10.0356 10.0356 10.0522 10.0522 10.3356 10.3356 10.5885 10.5885 11.2521 11.2521 11.7593 11.7593 11.7925 11.7925 12.0333 12.0333 12.6015 12.6015 12.6659 12.6659 12.8344 12.8344 12.8879 12.8879 14.7224 14.7224 14.9616 14.9616 15.5986 15.5986 15.6454 15.6454 17.7315 17.7318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1555-0.0000 ( 2304 PWs) bands (ev): 1.1779 1.1779 3.2091 3.2091 3.9459 3.9459 4.4531 4.4531 6.8495 6.8495 7.5955 7.5955 7.7635 7.7635 8.5661 8.5661 8.7029 8.7029 9.1214 9.1214 9.1815 9.1815 9.3722 9.3722 9.5676 9.5676 9.7189 9.7189 10.0953 10.0953 10.4354 10.4354 10.6500 10.6500 10.8078 10.8078 11.1122 11.1122 11.2914 11.2914 11.5029 11.5029 11.9021 11.9021 12.2165 12.2165 12.7843 12.7843 13.1446 13.1446 13.5406 13.5406 13.8312 13.8312 14.5624 14.5624 16.1449 16.1449 16.4029 16.4029 16.8843 16.8843 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 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 = 0.1429 0.1555 0.1389 ( 2299 PWs) bands (ev): 1.4132 1.4132 2.8929 2.8929 3.8589 3.8589 4.3596 4.3596 7.2594 7.2594 7.6285 7.6285 7.7138 7.7138 8.4808 8.4808 8.7928 8.7928 8.9642 8.9642 9.1381 9.1381 9.3259 9.3259 9.5100 9.5100 9.6971 9.6971 9.9956 9.9956 10.3982 10.3982 10.5216 10.5216 10.8032 10.8032 11.1338 11.1338 11.4910 11.4910 11.7824 11.7824 11.9427 11.9427 12.3415 12.3415 12.6368 12.6368 13.0355 13.0355 13.3600 13.3600 14.3970 14.3970 14.7984 14.7984 15.9237 15.9237 16.2835 16.2835 16.9711 16.9711 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 0.6530 0.6530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1555-0.2778 ( 2300 PWs) bands (ev): 2.0672 2.0672 2.0680 2.0680 4.0950 4.0950 4.0972 4.0972 7.5086 7.5086 7.5091 7.5091 8.1474 8.1474 8.1720 8.1720 8.7796 8.7796 8.7940 8.7940 9.2141 9.2141 9.2556 9.2556 9.4967 9.4967 9.5729 9.5729 10.1494 10.1494 10.2567 10.2567 10.6528 10.6528 10.6743 10.6743 11.1843 11.1843 11.4298 11.4298 11.8588 11.8588 11.9925 11.9925 12.5567 12.5567 12.6010 12.6010 13.1431 13.1431 13.2143 13.2143 14.8829 14.8829 15.0967 15.0967 15.7432 15.7432 15.8040 15.8040 17.2131 17.2132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3110 0.0000 ( 2326 PWs) bands (ev): 2.0681 2.0681 2.0704 2.0704 4.1097 4.1097 4.1779 4.1779 7.1062 7.1062 7.1766 7.1766 8.5974 8.5974 8.6002 8.6002 8.9646 8.9646 8.9658 8.9658 9.1459 9.1459 9.1824 9.1824 9.6313 9.6313 9.7807 9.7807 10.0716 10.0716 10.4423 10.4423 10.6495 10.6495 10.8427 10.8427 10.9334 10.9334 11.0284 11.0284 11.5188 11.5188 11.5797 11.5797 12.5493 12.5493 12.7669 12.7669 13.1125 13.1125 13.1586 13.1586 14.7501 14.7501 14.8633 14.8633 15.8486 15.8486 15.9217 15.9217 17.4870 17.4870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3110 0.1389 ( 2306 PWs) bands (ev): 2.2508 2.2508 2.2511 2.2511 3.7784 3.7784 3.8210 3.8210 7.3508 7.3508 7.3741 7.3741 8.4094 8.4094 8.4475 8.4475 8.8359 8.8359 8.9158 8.9158 9.1035 9.1035 9.1817 9.1817 9.5937 9.5937 9.7150 9.7150 10.1972 10.1972 10.5142 10.5142 10.8112 10.8112 10.8455 10.8455 11.0176 11.0176 11.3012 11.3012 11.6284 11.6284 11.6375 11.6375 12.4436 12.4436 12.6151 12.6151 13.1105 13.1105 13.1590 13.1590 15.1474 15.1474 15.2881 15.2881 15.9928 15.9928 16.0898 16.0898 16.7236 16.7236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3110-0.2778 ( 2308 PWs) bands (ev): 2.5420 2.5420 2.5420 2.5420 3.3639 3.3639 3.3639 3.3639 7.6575 7.6575 7.6575 7.6575 8.1775 8.1775 8.1775 8.1775 8.8297 8.8297 8.8297 8.8297 9.0774 9.0774 9.0774 9.0774 9.6445 9.6445 9.6445 9.6445 10.4113 10.4113 10.4113 10.4113 10.8413 10.8413 10.8413 10.8413 11.3139 11.3139 11.3139 11.3139 11.7334 11.7334 11.7334 11.7334 12.3510 12.3510 12.3510 12.3510 13.4241 13.4241 13.4241 13.4241 15.7044 15.7044 15.7044 15.7044 15.9603 15.9603 15.9603 15.9603 16.4335 16.4335 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 0.0167 0.0167 0.0167 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 2316 PWs) bands (ev): 1.6639 1.6639 3.9104 3.9104 4.4335 4.4335 4.6808 4.6808 6.8022 6.8022 7.0998 7.0998 7.8452 7.8452 8.2354 8.2354 8.5165 8.5165 8.7943 8.7943 8.9891 8.9891 9.3479 9.3479 9.6195 9.6195 9.9250 9.9250 10.1175 10.1175 10.2752 10.2752 10.6269 10.6269 10.8523 10.8523 10.9508 10.9508 11.2335 11.2335 11.6842 11.6842 11.9566 11.9566 12.1127 12.1127 12.8662 12.8662 12.9784 12.9784 13.5718 13.5718 13.9518 13.9518 14.6880 14.6880 15.3059 15.3059 15.8287 15.8287 16.0592 16.0592 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 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 = 0.2857-0.0000 0.1389 ( 2302 PWs) bands (ev): 1.8846 1.8846 3.3650 3.3650 4.5106 4.5106 4.6426 4.6426 7.0317 7.0317 7.3293 7.3293 8.0613 8.0613 8.2473 8.2473 8.5381 8.5381 8.6778 8.6778 9.0228 9.0228 9.2014 9.2014 9.6360 9.6360 9.6988 9.6988 10.0141 10.0141 10.2494 10.2494 10.5191 10.5191 10.6947 10.6947 10.8717 10.8717 11.5783 11.5783 11.8374 11.8374 11.9901 11.9901 12.3529 12.3529 12.5979 12.5979 13.2257 13.2257 13.4978 13.4978 13.5839 13.5839 14.6588 14.6588 14.9234 14.9234 16.1500 16.1500 16.9879 16.9879 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 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 = 0.2857-0.0000-0.2778 ( 2300 PWs) bands (ev): 2.5058 2.5058 2.5091 2.5091 4.5603 4.5603 4.5835 4.5835 7.5510 7.5510 7.6230 7.6230 7.8611 7.8611 7.8900 7.8900 8.6956 8.6956 8.7140 8.7140 9.0459 9.0459 9.1430 9.1430 9.6807 9.6807 9.6881 9.6881 9.8646 9.8646 10.0949 10.0949 10.4841 10.4841 10.6160 10.6160 10.9677 10.9677 11.3641 11.3641 11.9467 11.9467 12.2050 12.2050 12.5853 12.5853 12.7418 12.7418 13.0039 13.0039 13.0989 13.0989 13.9853 13.9853 14.1234 14.1234 15.7122 15.7122 15.8233 15.8233 16.8435 16.8435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1555-0.0000 ( 2292 PWs) bands (ev): 1.9529 1.9529 3.5911 3.5911 4.3836 4.3836 4.5001 4.5001 7.1186 7.1186 7.5421 7.5421 7.6126 7.6126 7.7434 7.7434 8.9203 8.9203 9.0706 9.0706 9.2046 9.2046 9.2852 9.2852 9.4058 9.4058 9.8697 9.8697 9.9718 9.9718 10.1413 10.1413 10.4370 10.4370 10.6318 10.6318 10.9097 10.9097 11.2209 11.2209 11.7056 11.7056 11.8604 11.8604 12.0513 12.0513 12.9672 12.9672 13.2139 13.2139 13.3930 13.3930 13.9726 13.9726 14.6374 14.6374 15.3270 15.3270 15.8610 15.8610 16.4858 16.4858 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 0.1428 0.1428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1555 0.1389 ( 2305 PWs) bands (ev): 2.1596 2.1596 3.3774 3.3774 4.2411 4.2411 4.4331 4.4331 7.1651 7.1651 7.5736 7.5736 7.6447 7.6447 8.1786 8.1786 8.5403 8.5403 8.8819 8.8819 9.1985 9.1985 9.2788 9.2788 9.3848 9.3848 9.7385 9.7385 9.9669 9.9669 10.2910 10.2910 10.4884 10.4884 10.6512 10.6512 11.0093 11.0093 11.3765 11.3765 11.7688 11.7688 11.9896 11.9896 12.3030 12.3030 12.7087 12.7087 13.0174 13.0174 13.6416 13.6416 13.9555 13.9555 14.6920 14.6920 15.1150 15.1150 16.0885 16.0885 16.3831 16.3831 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 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 = 0.2857 0.1555-0.2778 ( 2296 PWs) bands (ev): 2.7225 2.7225 2.7257 2.7257 4.2844 4.2844 4.2989 4.2989 7.3689 7.3689 7.4030 7.4030 7.9390 7.9390 7.9558 7.9558 8.7204 8.7204 8.7283 8.7283 9.2281 9.2281 9.2371 9.2371 9.3993 9.3993 9.4628 9.4628 10.1335 10.1335 10.1819 10.1819 10.6813 10.6813 10.7176 10.7176 10.9858 10.9858 11.2287 11.2287 11.9418 11.9418 12.1277 12.1277 12.5737 12.5737 12.6100 12.6100 13.2985 13.2985 13.3034 13.3034 14.3002 14.3002 14.3609 14.3609 15.3870 15.3870 15.6474 15.6474 16.7187 16.7187 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 0.9943 0.9943 0.9918 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3110 0.0000 ( 2302 PWs) bands (ev): 2.7139 2.7139 2.7265 2.7265 4.3238 4.3238 4.4434 4.4434 7.2907 7.2907 7.3851 7.3851 8.2769 8.2769 8.3100 8.3100 8.5749 8.5749 8.6046 8.6046 9.0419 9.0419 9.0861 9.0861 9.7664 9.7664 9.8073 9.8073 9.9358 9.9358 10.0562 10.0562 10.3605 10.3605 10.3657 10.3657 10.7321 10.7321 10.8549 10.8549 11.8191 11.8191 11.9113 11.9113 12.5708 12.5708 12.6214 12.6214 13.5683 13.5683 13.6341 13.6341 14.1034 14.1034 14.1314 14.1314 15.8516 15.8516 15.9095 15.9095 16.6826 16.6826 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 0.0000 0.0000 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 = 0.2857-0.3110 0.1389 ( 2292 PWs) bands (ev): 2.8559 2.8559 2.8624 2.8624 4.1316 4.1316 4.2111 4.2111 7.2923 7.2923 7.3370 7.3370 8.0988 8.0988 8.0995 8.0995 8.4546 8.4546 8.5329 8.5329 9.1958 9.1958 9.2122 9.2122 9.6159 9.6159 9.7459 9.7459 10.1146 10.1146 10.3733 10.3733 10.6334 10.6334 10.6962 10.6962 10.8903 10.8903 10.9049 10.9049 11.8269 11.8269 11.8696 11.8696 12.6132 12.6132 12.6631 12.6631 13.2251 13.2251 13.2386 13.2386 14.5194 14.5194 14.5350 14.5350 15.4667 15.4667 15.5213 15.5213 17.0488 17.0493 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3110-0.2778 ( 2296 PWs) bands (ev): 3.0599 3.0599 3.0599 3.0599 3.8973 3.8973 3.8973 3.8973 7.2978 7.2978 7.2978 7.2978 7.9045 7.9045 7.9045 7.9045 8.6007 8.6007 8.6007 8.6007 9.1343 9.1343 9.1343 9.1343 9.6356 9.6356 9.6356 9.6356 10.4338 10.4338 10.4338 10.4338 10.7282 10.7282 10.7282 10.7282 11.2455 11.2455 11.2455 11.2455 11.8282 11.8282 11.8282 11.8282 12.4831 12.4831 12.4831 12.4831 13.4687 13.4687 13.4687 13.4687 14.3759 14.3759 14.3759 14.3759 15.5750 15.5750 15.5750 15.5750 16.7461 16.7461 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 0.0006 0.0006 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 2314 PWs) bands (ev): 2.8983 2.8983 4.1163 4.1163 4.2603 4.2603 4.3731 4.3731 6.7556 6.7556 7.4260 7.4260 7.8063 7.8063 7.9534 7.9534 8.0449 8.0449 8.3574 8.3574 8.9283 8.9283 9.3915 9.3915 9.6239 9.6239 9.7097 9.7097 10.4498 10.4498 10.6764 10.6764 11.0417 11.0417 11.1060 11.1060 11.3642 11.3642 11.5745 11.5745 11.7813 11.7813 12.2451 12.2451 12.2576 12.2576 12.5591 12.5591 12.7099 12.7099 12.9133 12.9133 13.1754 13.1754 13.7686 13.7686 14.9958 14.9958 15.4037 15.4037 16.4470 16.4470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1389 ( 2311 PWs) bands (ev): 3.0401 3.0401 3.8331 3.8331 4.3635 4.3635 4.4009 4.4009 6.3871 6.3871 7.0632 7.0632 7.8827 7.8827 8.2982 8.2982 8.3761 8.3761 8.7349 8.7349 8.9433 8.9433 9.3578 9.3578 9.6772 9.6772 9.8915 9.8915 10.3727 10.3727 10.5288 10.5288 10.8131 10.8131 11.0788 11.0788 11.3695 11.3695 11.4316 11.4316 11.8413 11.8413 12.1042 12.1042 12.3991 12.3991 12.6748 12.6748 12.8276 12.8276 12.8671 12.8671 13.0475 13.0475 13.4226 13.4226 15.0482 15.0482 15.5174 15.5174 16.4451 16.4451 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 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.2778 ( 2302 PWs) bands (ev): 3.3996 3.3996 3.4151 3.4151 4.3788 4.3788 4.4164 4.4164 6.4332 6.4332 6.4682 6.4682 8.1951 8.1951 8.2357 8.2357 8.8622 8.8622 8.9062 8.9062 9.1641 9.1641 9.2782 9.2782 9.8771 9.8771 9.9209 9.9209 10.3513 10.3513 10.5429 10.5429 10.6968 10.6968 10.8009 10.8009 11.1293 11.1293 11.1484 11.1484 11.9199 11.9199 12.0853 12.0853 12.5157 12.5157 12.6889 12.6889 12.8510 12.8510 12.9539 12.9539 13.1098 13.1098 13.1150 13.1150 15.5516 15.5516 15.5900 15.5900 16.4412 16.4413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1555-0.0000 ( 2315 PWs) bands (ev): 3.1129 3.1129 4.0086 4.0086 4.2510 4.2510 4.3471 4.3471 6.9339 6.9339 7.2797 7.2797 7.6883 7.6883 7.8182 7.8182 8.6660 8.6660 8.8516 8.8516 8.9757 8.9757 9.1964 9.1964 9.4731 9.4731 9.6468 9.6468 9.8749 9.8749 9.9556 9.9556 10.6431 10.6431 10.8920 10.8920 11.1528 11.1528 11.6302 11.6302 12.0416 12.0416 12.2233 12.2233 12.4134 12.4134 12.6283 12.6283 12.9449 12.9449 13.0988 13.0988 13.2604 13.2604 13.5923 13.5923 15.3701 15.3701 15.7682 15.7682 16.1863 16.1863 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1555 0.1389 ( 2301 PWs) bands (ev): 3.2406 3.2406 3.8758 3.8758 4.2489 4.2489 4.3772 4.3772 6.5951 6.5951 6.9646 6.9646 7.7778 7.7778 8.1021 8.1021 8.6303 8.6303 8.8714 8.8714 9.1165 9.1165 9.2454 9.2454 9.5453 9.5453 9.7213 9.7213 10.0619 10.0619 10.3048 10.3048 10.4929 10.4929 10.8866 10.8866 11.2186 11.2186 11.4496 11.4496 12.0602 12.0602 12.2211 12.2211 12.3404 12.3404 12.5992 12.5992 12.8386 12.8386 13.0644 13.0644 13.2340 13.2340 13.3598 13.3598 15.4301 15.4301 15.9476 15.9476 16.7055 16.7055 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 0.9999 0.9999 0.6557 0.6557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1555-0.2778 ( 2300 PWs) bands (ev): 3.5493 3.5493 3.5643 3.5643 4.3061 4.3061 4.3356 4.3356 6.5469 6.5469 6.5713 6.5713 7.9152 7.9152 7.9229 7.9229 8.8986 8.8986 8.9081 8.9081 9.3513 9.3513 9.3743 9.3743 9.6137 9.6137 9.6664 9.6664 10.1324 10.1324 10.2617 10.2617 10.8434 10.8434 10.8549 10.8549 11.1714 11.1714 11.2388 11.2388 12.0506 12.0506 12.1301 12.1301 12.4916 12.4916 12.5517 12.5517 12.8693 12.8693 12.8970 12.8970 13.1289 13.1289 13.1717 13.1717 15.9889 15.9889 16.1397 16.1397 16.8838 16.8838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3110-0.0000 ( 2290 PWs) bands (ev): 3.5780 3.5780 3.6227 3.6227 4.2427 4.2427 4.3477 4.3477 7.2745 7.2745 7.3072 7.3072 7.6242 7.6242 7.6385 7.6385 8.8083 8.8083 8.8834 8.8834 9.2228 9.2228 9.2343 9.2343 9.4334 9.4334 9.4595 9.4595 9.6613 9.6613 9.7604 9.7604 10.4816 10.4816 10.5482 10.5482 10.8588 10.8588 10.9739 10.9739 12.2901 12.2901 12.3329 12.3329 12.4575 12.4575 12.5393 12.5393 13.3086 13.3086 13.3305 13.3305 13.4005 13.4005 13.5474 13.5474 15.8456 15.8456 15.8996 15.8996 15.9526 15.9526 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 0.9880 0.9880 0.9427 0.9427 0.0874 0.0874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3110 0.1389 ( 2310 PWs) bands (ev): 3.6515 3.6515 3.6829 3.6829 4.2204 4.2204 4.2965 4.2965 7.0413 7.0413 7.0759 7.0759 7.4904 7.4904 7.5002 7.5002 8.8379 8.8379 8.8919 8.8919 9.1790 9.1790 9.1882 9.1882 9.7147 9.7147 9.7290 9.7290 9.8745 9.8745 9.9339 9.9339 10.6611 10.6611 10.7579 10.7579 10.9241 10.9241 11.0110 11.0110 12.2484 12.2484 12.2607 12.2607 12.5327 12.5327 12.5533 12.5533 12.9813 12.9813 12.9830 12.9830 13.3739 13.3739 13.4676 13.4676 15.9754 15.9754 16.0262 16.0262 16.7009 16.7011 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 0.4042 0.4042 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3110-0.2778 ( 2300 PWs) bands (ev): 3.7510 3.7510 3.7510 3.7510 4.2043 4.2043 4.2043 4.2043 6.8753 6.8753 6.8753 6.8753 7.3590 7.3590 7.3590 7.3590 8.9211 8.9211 8.9211 8.9211 9.2198 9.2198 9.2198 9.2198 9.7463 9.7463 9.7463 9.7463 10.0825 10.0825 10.0825 10.0825 10.9258 10.9258 10.9258 10.9258 11.1753 11.1753 11.1753 11.1753 12.1914 12.1914 12.1914 12.1914 12.4530 12.4530 12.4530 12.4530 12.9525 12.9525 12.9525 12.9525 13.1545 13.1545 13.1545 13.1545 16.6645 16.6645 16.6645 16.6645 17.1652 17.1652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.3686 ev ! total energy = -264.78196764 Ry Harris-Foulkes estimate = -264.78196742 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 55.03624918 Ry hartree contribution = 21.54946840 Ry xc contribution = -120.88023048 Ry ewald contribution = -220.48710203 Ry smearing contrib. (-TS) = -0.00035271 Ry convergence has been achieved in 11 iterations Writing output data file GeIr.save init_run : 7.29s CPU 23.82s WALL ( 1 calls) electrons : 130.98s CPU 134.97s WALL ( 1 calls) Called by init_run: wfcinit : 4.26s CPU 4.94s WALL ( 1 calls) potinit : 0.56s CPU 2.80s WALL ( 1 calls) Called by electrons: c_bands : 113.38s CPU 114.32s WALL ( 12 calls) sum_band : 13.37s CPU 13.96s WALL ( 12 calls) v_of_rho : 0.29s CPU 1.76s WALL ( 12 calls) v_h : 0.01s CPU 0.11s WALL ( 12 calls) v_xc : 0.27s CPU 1.06s WALL ( 12 calls) newd : 3.61s CPU 3.86s WALL ( 12 calls) mix_rho : 0.40s CPU 1.36s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.21s WALL ( 900 calls) cegterg : 109.79s CPU 110.43s WALL ( 432 calls) Called by sum_band: sum_band:bec : 2.46s CPU 2.58s WALL ( 432 calls) addusdens : 1.02s CPU 1.12s WALL ( 12 calls) Called by *egterg: h_psi : 49.59s CPU 50.59s WALL ( 1588 calls) s_psi : 9.41s CPU 9.59s WALL ( 1588 calls) g_psi : 0.08s CPU 0.09s WALL ( 1120 calls) cdiaghg : 34.79s CPU 34.68s WALL ( 1516 calls) cegterg:over : 8.83s CPU 8.57s WALL ( 1120 calls) cegterg:upda : 1.02s CPU 1.39s WALL ( 1120 calls) cegterg:last : 0.65s CPU 0.81s WALL ( 460 calls) Called by h_psi: h_psi:vloc : 31.97s CPU 32.63s WALL ( 1588 calls) h_psi:vnl : 17.59s CPU 17.85s WALL ( 1588 calls) add_vuspsi : 6.40s CPU 6.85s WALL ( 1588 calls) General routines calbec : 14.70s CPU 14.43s WALL ( 2020 calls) fft : 0.83s CPU 2.75s WALL ( 366 calls) ffts : 0.04s CPU 0.05s WALL ( 96 calls) fftw : 35.12s CPU 35.42s WALL ( 351088 calls) interpolate : 0.11s CPU 0.25s WALL ( 96 calls) Parallel routines fft_scatter : 26.46s CPU 25.84s WALL ( 351550 calls) PWSCF : 2m25.28s CPU 3m15.55s WALL This run was terminated on: 17:56:39 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=