Program PWSCF v.5.1.1 starts on 16Jul2015 at 15: 5:14 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Po.rel-pbe-dn-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 64 48 13 2480 1582 243 Max 65 49 14 2487 1601 250 Sum 2057 1541 433 79421 50977 7843 bravais-lattice index = 14 lattice parameter (alat) = 6.9164 a.u. unit-cell volume = 481.2976 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 85.0000 Ry charge density cutoff = 457.0000 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)= 6.916397 celldm(2)= 1.185792 celldm(3)= 1.226776 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 1.185792 0.000000 ) a(3) = ( 0.000000 0.000000 1.226776 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.843318 -0.000000 ) b(3) = ( 0.000000 0.000000 0.815145 ) PseudoPot. # 1 for Cl read from file: /home/autes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Po read from file: /home/autes/Pseudo/Po.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: b83a330bf4f76001f5723c9cad49035a Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Cl 7.00 35.45300 Cl( 1.00) Po 16.00 210.00000 Po( 1.00) 8 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 = 2 180 deg rotation - cart. axis [0,0,1] 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 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 64 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1358575), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.2717149), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 -0.4075724), wk = 0.0039683 k( 5) = ( 0.0000000 0.1405530 -0.0000000), wk = 0.0079365 k( 6) = ( 0.0000000 0.1405530 0.1358575), wk = 0.0158730 k( 7) = ( 0.0000000 0.1405530 0.2717149), wk = 0.0158730 k( 8) = ( 0.0000000 0.1405530 -0.4075724), wk = 0.0079365 k( 9) = ( 0.0000000 0.2811060 -0.0000000), wk = 0.0079365 k( 10) = ( 0.0000000 0.2811060 0.1358575), wk = 0.0158730 k( 11) = ( 0.0000000 0.2811060 0.2717149), wk = 0.0158730 k( 12) = ( 0.0000000 0.2811060 -0.4075724), wk = 0.0079365 k( 13) = ( 0.0000000 -0.4216590 0.0000000), wk = 0.0039683 k( 14) = ( 0.0000000 -0.4216590 0.1358575), wk = 0.0079365 k( 15) = ( 0.0000000 -0.4216590 0.2717149), wk = 0.0079365 k( 16) = ( 0.0000000 -0.4216590 -0.4075724), wk = 0.0039683 k( 17) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0079365 k( 18) = ( 0.1428571 -0.0000000 0.1358575), wk = 0.0158730 k( 19) = ( 0.1428571 -0.0000000 0.2717149), wk = 0.0158730 k( 20) = ( 0.1428571 -0.0000000 -0.4075724), wk = 0.0079365 k( 21) = ( 0.1428571 0.1405530 -0.0000000), wk = 0.0158730 k( 22) = ( 0.1428571 0.1405530 0.1358575), wk = 0.0317460 k( 23) = ( 0.1428571 0.1405530 0.2717149), wk = 0.0317460 k( 24) = ( 0.1428571 0.1405530 -0.4075724), wk = 0.0158730 k( 25) = ( 0.1428571 0.2811060 -0.0000000), wk = 0.0158730 k( 26) = ( 0.1428571 0.2811060 0.1358575), wk = 0.0317460 k( 27) = ( 0.1428571 0.2811060 0.2717149), wk = 0.0317460 k( 28) = ( 0.1428571 0.2811060 -0.4075724), wk = 0.0158730 k( 29) = ( 0.1428571 -0.4216590 0.0000000), wk = 0.0079365 k( 30) = ( 0.1428571 -0.4216590 0.1358575), wk = 0.0158730 k( 31) = ( 0.1428571 -0.4216590 0.2717149), wk = 0.0158730 k( 32) = ( 0.1428571 -0.4216590 -0.4075724), wk = 0.0079365 k( 33) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0079365 k( 34) = ( 0.2857143 -0.0000000 0.1358575), wk = 0.0158730 k( 35) = ( 0.2857143 -0.0000000 0.2717149), wk = 0.0158730 k( 36) = ( 0.2857143 -0.0000000 -0.4075724), wk = 0.0079365 k( 37) = ( 0.2857143 0.1405530 -0.0000000), wk = 0.0158730 k( 38) = ( 0.2857143 0.1405530 0.1358575), wk = 0.0317460 k( 39) = ( 0.2857143 0.1405530 0.2717149), wk = 0.0317460 k( 40) = ( 0.2857143 0.1405530 -0.4075724), wk = 0.0158730 k( 41) = ( 0.2857143 0.2811060 -0.0000000), wk = 0.0158730 k( 42) = ( 0.2857143 0.2811060 0.1358575), wk = 0.0317460 k( 43) = ( 0.2857143 0.2811060 0.2717149), wk = 0.0317460 k( 44) = ( 0.2857143 0.2811060 -0.4075724), wk = 0.0158730 k( 45) = ( 0.2857143 -0.4216590 0.0000000), wk = 0.0079365 k( 46) = ( 0.2857143 -0.4216590 0.1358575), wk = 0.0158730 k( 47) = ( 0.2857143 -0.4216590 0.2717149), wk = 0.0158730 k( 48) = ( 0.2857143 -0.4216590 -0.4075724), wk = 0.0079365 k( 49) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0079365 k( 50) = ( 0.4285714 -0.0000000 0.1358575), wk = 0.0158730 k( 51) = ( 0.4285714 -0.0000000 0.2717149), wk = 0.0158730 k( 52) = ( 0.4285714 -0.0000000 -0.4075724), wk = 0.0079365 k( 53) = ( 0.4285714 0.1405530 -0.0000000), wk = 0.0158730 k( 54) = ( 0.4285714 0.1405530 0.1358575), wk = 0.0317460 k( 55) = ( 0.4285714 0.1405530 0.2717149), wk = 0.0317460 k( 56) = ( 0.4285714 0.1405530 -0.4075724), wk = 0.0158730 k( 57) = ( 0.4285714 0.2811060 -0.0000000), wk = 0.0158730 k( 58) = ( 0.4285714 0.2811060 0.1358575), wk = 0.0317460 k( 59) = ( 0.4285714 0.2811060 0.2717149), wk = 0.0317460 k( 60) = ( 0.4285714 0.2811060 -0.4075724), wk = 0.0158730 k( 61) = ( 0.4285714 -0.4216590 -0.0000000), wk = 0.0079365 k( 62) = ( 0.4285714 -0.4216590 0.1358575), wk = 0.0158730 k( 63) = ( 0.4285714 -0.4216590 0.2717149), wk = 0.0158730 k( 64) = ( 0.4285714 -0.4216590 -0.4075724), wk = 0.0079365 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039683 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0079365 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0158730 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0158730 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0079365 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0079365 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0158730 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0158730 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0079365 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0039683 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0079365 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0079365 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0039683 k( 17) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0079365 k( 18) = ( 0.1428571 0.0000000 0.1666667), wk = 0.0158730 k( 19) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0158730 k( 20) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0079365 k( 21) = ( 0.1428571 0.1666667 0.0000000), wk = 0.0158730 k( 22) = ( 0.1428571 0.1666667 0.1666667), wk = 0.0317460 k( 23) = ( 0.1428571 0.1666667 0.3333333), wk = 0.0317460 k( 24) = ( 0.1428571 0.1666667 -0.5000000), wk = 0.0158730 k( 25) = ( 0.1428571 0.3333333 0.0000000), wk = 0.0158730 k( 26) = ( 0.1428571 0.3333333 0.1666667), wk = 0.0317460 k( 27) = ( 0.1428571 0.3333333 0.3333333), wk = 0.0317460 k( 28) = ( 0.1428571 0.3333333 -0.5000000), wk = 0.0158730 k( 29) = ( 0.1428571 -0.5000000 -0.0000000), wk = 0.0079365 k( 30) = ( 0.1428571 -0.5000000 0.1666667), wk = 0.0158730 k( 31) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0158730 k( 32) = ( 0.1428571 -0.5000000 -0.5000000), wk = 0.0079365 k( 33) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0079365 k( 34) = ( 0.2857143 0.0000000 0.1666667), wk = 0.0158730 k( 35) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0158730 k( 36) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0079365 k( 37) = ( 0.2857143 0.1666667 0.0000000), wk = 0.0158730 k( 38) = ( 0.2857143 0.1666667 0.1666667), wk = 0.0317460 k( 39) = ( 0.2857143 0.1666667 0.3333333), wk = 0.0317460 k( 40) = ( 0.2857143 0.1666667 -0.5000000), wk = 0.0158730 k( 41) = ( 0.2857143 0.3333333 0.0000000), wk = 0.0158730 k( 42) = ( 0.2857143 0.3333333 0.1666667), wk = 0.0317460 k( 43) = ( 0.2857143 0.3333333 0.3333333), wk = 0.0317460 k( 44) = ( 0.2857143 0.3333333 -0.5000000), wk = 0.0158730 k( 45) = ( 0.2857143 -0.5000000 -0.0000000), wk = 0.0079365 k( 46) = ( 0.2857143 -0.5000000 0.1666667), wk = 0.0158730 k( 47) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0158730 k( 48) = ( 0.2857143 -0.5000000 -0.5000000), wk = 0.0079365 k( 49) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0079365 k( 50) = ( 0.4285714 0.0000000 0.1666667), wk = 0.0158730 k( 51) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0158730 k( 52) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0079365 k( 53) = ( 0.4285714 0.1666667 0.0000000), wk = 0.0158730 k( 54) = ( 0.4285714 0.1666667 0.1666667), wk = 0.0317460 k( 55) = ( 0.4285714 0.1666667 0.3333333), wk = 0.0317460 k( 56) = ( 0.4285714 0.1666667 -0.5000000), wk = 0.0158730 k( 57) = ( 0.4285714 0.3333333 0.0000000), wk = 0.0158730 k( 58) = ( 0.4285714 0.3333333 0.1666667), wk = 0.0317460 k( 59) = ( 0.4285714 0.3333333 0.3333333), wk = 0.0317460 k( 60) = ( 0.4285714 0.3333333 -0.5000000), wk = 0.0158730 k( 61) = ( 0.4285714 -0.5000000 -0.0000000), wk = 0.0079365 k( 62) = ( 0.4285714 -0.5000000 0.1666667), wk = 0.0158730 k( 63) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0158730 k( 64) = ( 0.4285714 -0.5000000 -0.5000000), wk = 0.0079365 Dense grid: 79421 G-vectors FFT dimensions: ( 48, 60, 60) Smooth grid: 50977 G-vectors FFT dimensions: ( 45, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 422, 38) NL pseudopotentials 0.33 Mb ( 211, 102) Each V/rho on FFT grid 0.09 Mb ( 5760) Each G-vector array 0.02 Mb ( 2482) G-vector shells 0.01 Mb ( 1273) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.98 Mb ( 422, 152) Each subspace H/S matrix 0.35 Mb ( 152, 152) Each matrix 0.12 Mb ( 102, 2, 38) Arrays for rho mixing 0.70 Mb ( 5760, 8) Initial potential from superposition of free atoms starting charge 29.99949, renormalised to 30.00000 Starting wfc are 34 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 4.9 secs per-process dynamical memory: 71.6 Mb Self-consistent Calculation iteration # 1 ecut= 85.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.39E-04, avg # of iterations = 1.7 total cpu time spent up to now is 21.0 secs total energy = -264.20084760 Ry Harris-Foulkes estimate = -264.26785953 Ry estimated scf accuracy < 0.15868866 Ry iteration # 2 ecut= 85.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.29E-04, avg # of iterations = 2.0 total cpu time spent up to now is 28.4 secs total energy = -264.21250081 Ry Harris-Foulkes estimate = -264.21898644 Ry estimated scf accuracy < 0.01602601 Ry iteration # 3 ecut= 85.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.34E-05, avg # of iterations = 4.6 total cpu time spent up to now is 38.0 secs total energy = -264.21559469 Ry Harris-Foulkes estimate = -264.21589304 Ry estimated scf accuracy < 0.00191520 Ry iteration # 4 ecut= 85.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.38E-06, avg # of iterations = 2.9 total cpu time spent up to now is 46.8 secs total energy = -264.21584603 Ry Harris-Foulkes estimate = -264.21594536 Ry estimated scf accuracy < 0.00028042 Ry iteration # 5 ecut= 85.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.35E-07, avg # of iterations = 3.3 total cpu time spent up to now is 55.3 secs total energy = -264.21592172 Ry Harris-Foulkes estimate = -264.21592116 Ry estimated scf accuracy < 0.00002104 Ry iteration # 6 ecut= 85.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.01E-08, avg # of iterations = 3.6 total cpu time spent up to now is 64.7 secs total energy = -264.21592630 Ry Harris-Foulkes estimate = -264.21593186 Ry estimated scf accuracy < 0.00001260 Ry iteration # 7 ecut= 85.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.20E-08, avg # of iterations = 2.0 total cpu time spent up to now is 72.7 secs total energy = -264.21592960 Ry Harris-Foulkes estimate = -264.21592973 Ry estimated scf accuracy < 0.00000051 Ry iteration # 8 ecut= 85.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-09, avg # of iterations = 3.3 total cpu time spent up to now is 81.3 secs total energy = -264.21592962 Ry Harris-Foulkes estimate = -264.21592971 Ry estimated scf accuracy < 0.00000018 Ry iteration # 9 ecut= 85.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.05E-10, avg # of iterations = 2.0 total cpu time spent up to now is 89.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6341 PWs) bands (ev): -22.5940 -22.5940 -22.5581 -22.5581 -19.1803 -19.1803 -19.1377 -19.1377 -19.1256 -19.1256 -8.8510 -8.8510 -6.4348 -6.4348 -2.9237 -2.9237 1.8719 1.8719 2.3610 2.3610 3.6548 3.6548 5.6849 5.6849 6.1661 6.1661 6.2947 6.2947 9.3836 9.3836 11.6549 11.6549 11.8563 11.8563 12.5403 12.5403 15.0868 15.0869 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 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 0.1359 ( 6361 PWs) bands (ev): -22.5940 -22.5940 -22.5578 -22.5578 -19.1803 -19.1803 -19.1376 -19.1376 -19.1251 -19.1251 -8.7351 -8.7351 -6.5630 -6.5630 -3.1510 -3.1510 2.0811 2.0811 2.7463 2.7463 3.7727 3.7727 5.6277 5.6277 5.9809 5.9809 6.1158 6.1158 9.0264 9.0264 11.3110 11.3110 12.0454 12.0454 12.1830 12.1830 15.5370 15.5370 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2717 ( 6377 PWs) bands (ev): -22.5941 -22.5941 -22.5573 -22.5573 -19.1802 -19.1802 -19.1376 -19.1376 -19.1239 -19.1239 -8.4337 -8.4337 -6.9060 -6.9060 -3.5060 -3.5060 2.3451 2.3451 3.7512 3.7512 4.0918 4.0918 5.4593 5.4593 5.5463 5.5463 5.8026 5.8026 8.1437 8.1437 10.5498 10.5498 11.8439 11.8439 12.9554 12.9554 15.8897 15.8897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4076 ( 6356 PWs) bands (ev): -22.5941 -22.5941 -22.5570 -22.5570 -19.1801 -19.1801 -19.1376 -19.1376 -19.1233 -19.1233 -8.2040 -8.2040 -7.1648 -7.1648 -3.6467 -3.6467 2.4758 2.4758 4.1687 4.1687 4.6116 4.6116 5.2702 5.2702 5.3636 5.3636 5.5580 5.5580 7.5694 7.5694 10.2313 10.2313 11.7554 11.7554 13.8713 13.8713 15.2416 15.2416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1406-0.0000 ( 6350 PWs) bands (ev): -22.5940 -22.5940 -22.5577 -22.5577 -19.1802 -19.1802 -19.1375 -19.1375 -19.1249 -19.1249 -8.7061 -8.7061 -6.5744 -6.5744 -3.2230 -3.2230 2.1411 2.1411 2.7761 2.7761 3.8185 3.8185 5.6061 5.6061 5.9127 5.9127 6.1015 6.1015 9.0171 9.0171 11.2594 11.2594 12.0143 12.0143 12.1660 12.1660 15.5649 15.5649 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1406 0.1359 ( 6356 PWs) bands (ev): -22.5940 -22.5940 -22.5575 -22.5575 -19.1801 -19.1801 -19.1375 -19.1375 -19.1243 -19.1243 -8.5910 -8.5910 -6.6645 -6.6645 -3.4861 -3.4861 2.4993 2.4993 3.0106 3.0106 3.9368 3.9368 5.3775 5.3775 5.5710 5.5710 6.4079 6.4079 8.7415 8.7415 10.8979 10.8979 11.4840 11.4840 12.4945 12.4945 15.6913 15.6914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1406 0.2717 ( 6371 PWs) bands (ev): -22.5941 -22.5941 -22.5570 -22.5570 -19.1800 -19.1800 -19.1376 -19.1376 -19.1231 -19.1231 -8.2921 -8.2921 -6.9289 -6.9289 -3.9158 -3.9158 2.8804 2.8804 3.8182 3.8182 4.2258 4.2258 4.9829 4.9829 5.4562 5.4562 6.3894 6.3894 7.9730 7.9730 10.1351 10.1351 11.0232 11.0232 13.3814 13.3814 16.1355 16.1356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1406-0.4076 ( 6368 PWs) bands (ev): -22.5941 -22.5941 -22.5567 -22.5567 -19.1800 -19.1800 -19.1377 -19.1377 -19.1224 -19.1224 -8.0629 -8.0629 -7.1502 -7.1502 -4.0932 -4.0932 3.0535 3.0535 4.0421 4.0421 4.3633 4.3633 5.3502 5.3502 5.6077 5.6077 5.8863 5.8863 7.4569 7.4569 9.7813 9.7813 10.9158 10.9158 14.3546 14.3546 15.3837 15.3837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2811-0.0000 ( 6370 PWs) bands (ev): -22.5940 -22.5940 -22.5571 -22.5571 -19.1799 -19.1799 -19.1375 -19.1375 -19.1233 -19.1233 -8.2976 -8.2976 -6.9988 -6.9988 -3.6786 -3.6786 2.4981 2.4981 3.8837 3.8837 4.2794 4.2794 5.3335 5.3335 5.3416 5.3416 5.7605 5.7605 8.0807 8.0807 10.3722 10.3722 11.6194 11.6194 13.2143 13.2143 16.2066 16.2066 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2811 0.1359 ( 6373 PWs) bands (ev): -22.5940 -22.5940 -22.5568 -22.5568 -19.1798 -19.1798 -19.1376 -19.1376 -19.1226 -19.1226 -8.1856 -8.1856 -7.0066 -7.0066 -4.0194 -4.0194 2.9659 2.9659 3.9381 3.9381 4.3764 4.3764 4.8497 4.8497 5.3519 5.3519 6.3291 6.3291 7.9250 7.9250 10.0413 10.0413 10.9040 10.9040 13.5432 13.5432 16.3381 16.3381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2811 0.2717 ( 6361 PWs) bands (ev): -22.5941 -22.5941 -22.5563 -22.5563 -19.1797 -19.1797 -19.1379 -19.1379 -19.1212 -19.1212 -7.9030 -7.9030 -7.0529 -7.0529 -4.6511 -4.6511 3.4932 3.4932 4.1912 4.1912 4.6736 4.6736 4.8391 4.8391 5.3760 5.3760 6.8198 6.8198 7.3895 7.3895 9.3915 9.3915 9.8642 9.8642 14.3307 14.3307 16.5079 16.5079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2811-0.4076 ( 6380 PWs) bands (ev): -22.5941 -22.5941 -22.5560 -22.5560 -19.1797 -19.1797 -19.1381 -19.1381 -19.1205 -19.1205 -7.6988 -7.6988 -7.1202 -7.1202 -4.9582 -4.9582 3.4704 3.4704 4.2803 4.2803 4.8007 4.8007 5.3761 5.3761 5.7610 5.7610 6.4606 6.4606 7.1320 7.1320 8.9489 8.9489 9.5647 9.5647 15.3333 15.3333 15.6185 15.6185 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 0.0471 0.0471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4217 0.0000 ( 6352 PWs) bands (ev): -22.5939 -22.5939 -22.5567 -22.5567 -19.1798 -19.1798 -19.1376 -19.1376 -19.1223 -19.1223 -7.8433 -7.8433 -7.4754 -7.4754 -3.8544 -3.8544 2.6973 2.6973 4.5825 4.5825 4.8470 4.8470 4.9633 4.9633 5.0371 5.0371 5.4958 5.4958 7.4335 7.4335 9.9809 9.9809 11.5285 11.5285 14.3450 14.3450 15.4877 15.4877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4217 0.1359 ( 6366 PWs) bands (ev): -22.5940 -22.5940 -22.5565 -22.5565 -19.1797 -19.1797 -19.1378 -19.1378 -19.1217 -19.1217 -7.7110 -7.7110 -7.4646 -7.4646 -4.2334 -4.2334 3.2255 3.2255 4.0583 4.0583 4.7625 4.7625 5.0117 5.0117 5.5405 5.5405 5.8347 5.8347 7.3375 7.3375 9.6155 9.6155 10.7870 10.7870 14.7212 14.7212 15.6000 15.6000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4217 0.2717 ( 6370 PWs) bands (ev): -22.5940 -22.5940 -22.5560 -22.5560 -19.1796 -19.1796 -19.1381 -19.1381 -19.1202 -19.1202 -7.4458 -7.4458 -7.3625 -7.3625 -4.9966 -4.9966 3.4687 3.4687 4.3921 4.3921 5.0285 5.0285 5.1338 5.1338 5.6989 5.6989 6.4779 6.4779 7.0799 7.0799 8.9035 8.9035 9.5263 9.5263 15.4487 15.4487 15.7849 15.7850 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 0.5804 0.5804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4217-0.4076 ( 6352 PWs) bands (ev): -22.5941 -22.5941 -22.5557 -22.5557 -19.1796 -19.1796 -19.1383 -19.1383 -19.1194 -19.1194 -7.4335 -7.4335 -7.1045 -7.1045 -5.4378 -5.4378 3.2587 3.2587 5.0349 5.0349 5.1693 5.1693 5.3921 5.3921 5.9175 5.9175 6.2265 6.2265 7.1981 7.1981 8.3822 8.3822 8.9819 8.9819 15.9336 15.9336 16.0791 16.0791 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 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 6349 PWs) bands (ev): -22.5924 -22.5924 -22.5582 -22.5582 -19.1755 -19.1755 -19.1402 -19.1402 -19.1249 -19.1249 -8.7029 -8.7029 -6.4072 -6.4072 -3.2435 -3.2435 2.0779 2.0779 2.5382 2.5382 3.7537 3.7537 5.3962 5.3962 6.2035 6.2035 6.3393 6.3393 8.6384 8.6384 10.9011 10.9011 11.0139 11.0139 12.6699 12.6699 15.5352 15.5375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1359 ( 6353 PWs) bands (ev): -22.5925 -22.5925 -22.5580 -22.5580 -19.1755 -19.1755 -19.1403 -19.1403 -19.1244 -19.1244 -8.5894 -8.5894 -6.5274 -6.5274 -3.3986 -3.3986 2.2070 2.2070 2.7024 2.7024 4.0314 4.0314 5.2686 5.2686 6.0304 6.0304 6.1845 6.1845 8.3270 8.3270 10.5270 10.5270 11.3250 11.3250 13.0480 13.0480 15.8297 15.8297 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.2717 ( 6354 PWs) bands (ev): -22.5926 -22.5926 -22.5575 -22.5575 -19.1754 -19.1754 -19.1406 -19.1406 -19.1232 -19.1232 -8.2947 -8.2947 -6.8501 -6.8501 -3.6583 -3.6583 2.4779 2.4779 3.1573 3.1573 4.4396 4.4396 4.9903 4.9903 5.5854 5.5854 5.8938 5.8938 8.0480 8.0480 10.3229 10.3229 11.2337 11.2337 13.7245 13.7245 16.1280 16.1280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.4076 ( 6352 PWs) bands (ev): -22.5926 -22.5926 -22.5573 -22.5573 -19.1754 -19.1754 -19.1408 -19.1408 -19.1226 -19.1226 -8.0696 -8.0696 -7.0963 -7.0963 -3.7668 -3.7668 2.6291 2.6291 3.6237 3.6237 4.1793 4.1793 5.0393 5.0393 5.3418 5.3418 5.7225 5.7225 8.1178 8.1178 10.1803 10.1803 11.0623 11.0623 14.5612 14.5612 15.4052 15.4052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1406-0.0000 ( 6367 PWs) bands (ev): -22.5924 -22.5924 -22.5579 -22.5579 -19.1755 -19.1755 -19.1402 -19.1402 -19.1242 -19.1242 -8.5611 -8.5611 -6.5381 -6.5381 -3.4463 -3.4463 2.2083 2.2083 2.6833 2.6833 4.1660 4.1660 5.2478 5.2478 5.9598 5.9598 6.1648 6.1648 8.2813 8.2813 10.4546 10.4546 11.3397 11.3397 13.1425 13.1425 15.9677 15.9705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1406 0.1359 ( 6359 PWs) bands (ev): -22.5925 -22.5925 -22.5576 -22.5576 -19.1754 -19.1754 -19.1404 -19.1404 -19.1237 -19.1237 -8.4489 -8.4489 -6.6232 -6.6232 -3.6395 -3.6395 2.2211 2.2211 3.0654 3.0654 4.2829 4.2829 5.1802 5.1802 5.5316 5.5316 6.4509 6.4509 7.9443 7.9443 10.2211 10.2211 11.4797 11.4797 13.4936 13.4936 15.8502 15.8503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1406 0.2717 ( 6358 PWs) bands (ev): -22.5926 -22.5926 -22.5572 -22.5572 -19.1753 -19.1753 -19.1408 -19.1408 -19.1224 -19.1224 -8.1582 -8.1582 -6.8724 -6.8724 -3.9761 -3.9761 2.4455 2.4455 3.6737 3.6737 4.3341 4.3341 4.9080 4.9080 5.3825 5.3825 6.3640 6.3640 7.6888 7.6888 9.9100 9.9100 11.3850 11.3850 14.1308 14.1308 16.0931 16.0931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1406-0.4076 ( 6356 PWs) bands (ev): -22.5926 -22.5926 -22.5569 -22.5569 -19.1753 -19.1753 -19.1410 -19.1410 -19.1217 -19.1217 -7.9355 -7.9355 -7.0820 -7.0820 -4.1218 -4.1218 2.6336 2.6336 3.9623 3.9623 4.3248 4.3248 4.5828 4.5828 5.5457 5.5457 6.0860 6.0860 7.8762 7.8762 9.6575 9.6575 11.2409 11.2409 15.0145 15.0145 15.2992 15.2992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2811-0.0000 ( 6360 PWs) bands (ev): -22.5925 -22.5925 -22.5573 -22.5573 -19.1754 -19.1754 -19.1405 -19.1405 -19.1226 -19.1226 -8.1626 -8.1626 -6.9370 -6.9370 -3.7838 -3.7838 2.5704 2.5704 3.1250 3.1250 4.7075 4.7075 4.8827 4.8827 5.3836 5.3836 5.8718 5.8718 7.9602 7.9602 10.2510 10.2510 11.1790 11.1790 13.9418 13.9418 16.4109 16.4109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2811 0.1359 ( 6375 PWs) bands (ev): -22.5925 -22.5925 -22.5570 -22.5570 -19.1754 -19.1754 -19.1407 -19.1407 -19.1220 -19.1220 -8.0554 -8.0554 -6.9450 -6.9450 -4.0561 -4.0561 2.5386 2.5386 3.6009 3.6009 4.4055 4.4055 4.8625 4.8625 5.3756 5.3756 6.3042 6.3042 7.6484 7.6484 9.9150 9.9150 11.3050 11.3050 14.2513 14.2513 16.2054 16.2055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2811 0.2717 ( 6367 PWs) bands (ev): -22.5926 -22.5926 -22.5566 -22.5566 -19.1753 -19.1753 -19.1412 -19.1412 -19.1206 -19.1206 -7.7873 -7.7873 -6.9899 -6.9899 -4.5861 -4.5861 2.7692 2.7692 3.7928 3.7928 4.2291 4.2291 5.1139 5.1139 5.3498 5.3498 6.8476 6.8476 7.2537 7.2537 9.5532 9.5532 10.9777 10.9777 14.7068 14.7068 15.7493 15.7493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2811-0.4076 ( 6366 PWs) bands (ev): -22.5927 -22.5927 -22.5563 -22.5563 -19.1752 -19.1752 -19.1415 -19.1415 -19.1199 -19.1199 -7.5965 -7.5965 -7.0529 -7.0529 -4.8518 -4.8518 3.0200 3.0200 3.5316 3.5316 4.3988 4.3988 4.9027 4.9027 5.6316 5.6316 6.8338 6.8338 7.5227 7.5227 9.2973 9.2973 10.6769 10.6769 14.8550 14.8550 15.9061 15.9062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4217 0.0000 ( 6370 PWs) bands (ev): -22.5925 -22.5925 -22.5569 -22.5569 -19.1754 -19.1754 -19.1407 -19.1407 -19.1217 -19.1217 -7.7111 -7.7111 -7.4007 -7.4007 -3.9225 -3.9225 2.8182 2.8182 3.7436 3.7436 4.0109 4.0109 5.0424 5.0424 5.1095 5.1095 5.7804 5.7804 8.0687 8.0687 10.0993 10.0993 10.9499 10.9499 14.9948 14.9948 15.6075 15.6075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4217 0.1359 ( 6364 PWs) bands (ev): -22.5925 -22.5925 -22.5567 -22.5567 -19.1753 -19.1753 -19.1409 -19.1409 -19.1211 -19.1211 -7.5863 -7.5863 -7.3901 -7.3901 -4.2337 -4.2337 2.8582 2.8582 3.8707 3.8707 4.2533 4.2533 4.4686 4.4686 5.6019 5.6019 6.0231 6.0231 7.8778 7.8778 9.6618 9.6618 11.0945 11.0945 15.3152 15.3153 15.4247 15.4247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4217 0.2717 ( 6382 PWs) bands (ev): -22.5926 -22.5926 -22.5562 -22.5562 -19.1752 -19.1752 -19.1415 -19.1415 -19.1197 -19.1197 -7.3712 -7.3712 -7.2649 -7.2649 -4.8858 -4.8858 3.2012 3.2012 3.5297 3.5297 4.0747 4.0747 5.0298 5.0298 5.5990 5.5990 6.8303 6.8303 7.5652 7.5652 9.3361 9.3361 10.5864 10.5864 14.8732 14.8732 15.9862 15.9863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4217-0.4076 ( 6368 PWs) bands (ev): -22.5927 -22.5927 -22.5560 -22.5560 -19.1752 -19.1752 -19.1418 -19.1418 -19.1190 -19.1190 -7.3598 -7.3598 -7.0378 -7.0378 -5.2645 -5.2645 3.3279 3.3279 3.5858 3.5858 4.1181 4.1181 4.4990 4.4990 6.2352 6.2352 7.2191 7.2191 7.4246 7.4246 9.3413 9.3413 9.9933 9.9933 14.6423 14.6423 16.3086 16.3091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 6362 PWs) bands (ev): -22.5889 -22.5889 -22.5584 -22.5584 -19.1659 -19.1659 -19.1448 -19.1448 -19.1233 -19.1233 -8.3051 -8.3051 -6.3435 -6.3435 -4.0137 -4.0137 2.6635 2.6635 3.0071 3.0071 4.1366 4.1366 4.8253 4.8253 6.2688 6.2688 6.4502 6.4502 7.1704 7.1704 9.1009 9.1009 9.3115 9.3115 14.0808 14.0808 15.8832 15.8832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1359 ( 6357 PWs) bands (ev): -22.5890 -22.5890 -22.5582 -22.5582 -19.1658 -19.1658 -19.1454 -19.1454 -19.1227 -19.1227 -8.1996 -8.1996 -6.4451 -6.4451 -4.0425 -4.0425 2.4858 2.4858 3.0278 3.0278 4.4062 4.4062 4.6590 4.6590 6.1242 6.1242 6.2266 6.2266 7.0726 7.0726 9.0063 9.0063 10.1846 10.1846 14.4510 14.4510 16.2815 16.2815 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.2717 ( 6352 PWs) bands (ev): -22.5892 -22.5892 -22.5579 -22.5579 -19.1657 -19.1657 -19.1464 -19.1464 -19.1215 -19.1215 -7.9264 -7.9264 -6.7189 -6.7189 -4.0949 -4.0949 2.3996 2.3996 3.2204 3.2204 3.8011 3.8011 4.9603 4.9603 5.6515 5.6515 5.7120 5.7120 7.6830 7.6830 9.4312 9.4312 10.8620 10.8620 15.2183 15.2183 16.6904 16.6907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.4076 ( 6358 PWs) bands (ev): -22.5893 -22.5893 -22.5577 -22.5577 -19.1657 -19.1657 -19.1470 -19.1470 -19.1209 -19.1209 -7.7155 -7.7155 -6.9343 -6.9343 -4.1183 -4.1183 2.5600 2.5600 3.1901 3.1901 3.4639 3.4639 5.0901 5.0901 5.4189 5.4189 5.4654 5.4654 8.0133 8.0133 10.1028 10.1028 10.6651 10.6651 15.6304 15.6304 16.4636 16.4636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1406-0.0000 ( 6373 PWs) bands (ev): -22.5890 -22.5890 -22.5582 -22.5582 -19.1662 -19.1662 -19.1450 -19.1450 -19.1226 -19.1226 -8.1742 -8.1742 -6.4534 -6.4534 -4.0472 -4.0472 2.3306 2.3306 3.0420 3.0420 4.4666 4.4666 4.7486 4.7486 6.0589 6.0589 6.1940 6.1940 7.0430 7.0430 8.9483 8.9483 10.3399 10.3399 14.5017 14.5017 16.2446 16.2446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0489 0.0489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1406 0.1359 ( 6375 PWs) bands (ev): -22.5891 -22.5891 -22.5580 -22.5580 -19.1661 -19.1661 -19.1456 -19.1456 -19.1220 -19.1220 -8.0717 -8.0717 -6.5272 -6.5272 -4.0990 -4.0990 2.0232 2.0232 3.3355 3.3355 4.4832 4.4832 4.6689 4.6689 5.5369 5.5369 6.5227 6.5227 6.9085 6.9085 9.3338 9.3338 10.7186 10.7186 14.7746 14.7746 16.1143 16.1144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1406 0.2717 ( 6362 PWs) bands (ev): -22.5893 -22.5893 -22.5576 -22.5576 -19.1660 -19.1660 -19.1467 -19.1467 -19.1208 -19.1208 -7.8079 -7.8079 -6.7401 -6.7401 -4.2024 -4.2024 1.8643 1.8643 3.3343 3.3343 4.4687 4.4687 4.5454 4.5454 4.9248 4.9248 6.3726 6.3726 7.6648 7.6648 9.8307 9.8307 11.2231 11.2231 14.8436 14.8436 16.3036 16.3036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1406-0.4076 ( 6352 PWs) bands (ev): -22.5894 -22.5894 -22.5574 -22.5574 -19.1660 -19.1660 -19.1472 -19.1472 -19.1202 -19.1202 -7.6055 -7.6055 -6.9210 -6.9210 -4.2532 -4.2532 1.9308 1.9308 3.0840 3.0840 4.3638 4.3638 4.5704 4.5704 4.8315 4.8315 6.2231 6.2231 8.1396 8.1396 10.2705 10.2705 11.1367 11.1367 14.5863 14.5863 16.8161 16.8161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2811-0.0000 ( 6386 PWs) bands (ev): -22.5892 -22.5892 -22.5577 -22.5577 -19.1669 -19.1669 -19.1454 -19.1454 -19.1211 -19.1211 -7.8101 -7.8101 -6.7872 -6.7872 -4.1128 -4.1128 2.1355 2.1355 3.2868 3.2868 3.6857 3.6857 5.1558 5.1558 5.5048 5.5048 5.6608 5.6608 7.7198 7.7198 9.4405 9.4405 11.0785 11.0785 15.3366 15.3366 16.3757 16.3757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2811 0.1359 ( 6383 PWs) bands (ev): -22.5893 -22.5893 -22.5575 -22.5575 -19.1668 -19.1668 -19.1460 -19.1460 -19.1205 -19.1205 -7.7189 -7.7189 -6.7964 -6.7964 -4.2183 -4.2183 1.8127 1.8127 3.2064 3.2064 4.3196 4.3196 4.5699 4.5699 5.0443 5.0443 6.3360 6.3360 7.7395 7.7395 9.8298 9.8298 11.3336 11.3336 14.8081 14.8081 16.3490 16.3490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2811 0.2717 ( 6367 PWs) bands (ev): -22.5895 -22.5895 -22.5571 -22.5571 -19.1667 -19.1667 -19.1471 -19.1471 -19.1193 -19.1193 -7.4971 -7.4971 -6.8402 -6.8402 -4.4556 -4.4556 1.5923 1.5923 3.1818 3.1818 3.9400 3.9400 3.9896 3.9896 5.4531 5.4531 6.9089 6.9089 8.1418 8.1418 10.2687 10.2687 11.7220 11.7220 13.9159 13.9159 16.8293 16.8294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2811-0.4076 ( 6372 PWs) bands (ev): -22.5896 -22.5896 -22.5569 -22.5569 -19.1667 -19.1667 -19.1477 -19.1477 -19.1186 -19.1186 -7.3456 -7.3456 -6.8939 -6.8939 -4.5881 -4.5881 1.6223 1.6223 3.0908 3.0908 3.6080 3.6080 3.7511 3.7511 5.8441 5.8441 6.9671 6.9671 8.5819 8.5819 10.4986 10.4986 11.6936 11.6936 13.5245 13.5245 17.1655 17.1655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4217 0.0000 ( 6386 PWs) bands (ev): -22.5893 -22.5893 -22.5574 -22.5574 -19.1673 -19.1673 -19.1456 -19.1456 -19.1204 -19.1204 -7.3650 -7.3650 -7.2234 -7.2234 -4.1439 -4.1439 2.3360 2.3360 2.9132 2.9132 3.6326 3.6326 5.1529 5.1529 5.2485 5.2485 5.4746 5.4746 8.0770 8.0770 10.2291 10.2291 10.8466 10.8466 15.6934 15.6934 16.1213 16.1213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4217 0.1359 ( 6388 PWs) bands (ev): -22.5894 -22.5894 -22.5572 -22.5572 -19.1673 -19.1673 -19.1462 -19.1462 -19.1197 -19.1197 -7.2659 -7.2659 -7.2128 -7.2128 -4.2793 -4.2793 1.9682 1.9682 2.7551 2.7551 4.3198 4.3198 4.4594 4.4594 5.0045 5.0045 6.1624 6.1624 8.2500 8.2500 10.3953 10.3953 11.1903 11.1903 14.5022 14.5022 17.0797 17.0797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4217 0.2717 ( 6366 PWs) bands (ev): -22.5896 -22.5896 -22.5569 -22.5569 -19.1671 -19.1671 -19.1473 -19.1473 -19.1185 -19.1185 -7.1951 -7.1951 -7.0273 -7.0273 -4.6015 -4.6015 1.7102 1.7102 2.7648 2.7648 3.7116 3.7116 3.8089 3.8089 5.8120 5.8120 6.9498 6.9498 8.6367 8.6367 10.6133 10.6133 11.6371 11.6371 13.4963 13.4963 17.1476 17.1478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4217-0.4076 ( 6372 PWs) bands (ev): -22.5897 -22.5897 -22.5567 -22.5567 -19.1671 -19.1671 -19.1479 -19.1479 -19.1178 -19.1178 -7.1850 -7.1850 -6.8802 -6.8802 -4.7976 -4.7976 1.7545 1.7545 2.7671 2.7671 3.3106 3.3106 3.4981 3.4981 6.2592 6.2592 7.2715 7.2715 8.9205 8.9205 10.9283 10.9283 11.4284 11.4284 13.1206 13.1206 16.8749 16.8754 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 0.2852 0.2852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 6400 PWs) bands (ev): -22.5862 -22.5862 -22.5586 -22.5586 -19.1619 -19.1619 -19.1449 -19.1449 -19.1217 -19.1217 -7.8698 -7.8698 -6.2899 -6.2899 -4.7339 -4.7339 3.4426 3.4426 3.5031 3.5031 4.3965 4.3965 4.7954 4.7954 5.6532 5.6532 6.4960 6.4960 6.5717 6.5717 7.5950 7.5950 8.1090 8.1090 15.5474 15.5474 16.2430 16.2430 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 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1359 ( 6379 PWs) bands (ev): -22.5863 -22.5863 -22.5584 -22.5584 -19.1619 -19.1619 -19.1457 -19.1457 -19.1211 -19.1211 -7.7769 -7.7769 -6.3766 -6.3766 -4.6836 -4.6836 2.9861 2.9861 3.5843 3.5843 3.8744 3.8744 4.8745 4.8745 5.6117 5.6117 6.2816 6.2816 6.6377 6.6377 8.1082 8.1082 9.0280 9.0280 15.7926 15.7926 16.6856 16.6856 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.2717 ( 6354 PWs) bands (ev): -22.5866 -22.5866 -22.5582 -22.5582 -19.1620 -19.1620 -19.1471 -19.1471 -19.1199 -19.1199 -7.5365 -7.5365 -6.6072 -6.6072 -4.5758 -4.5758 2.3624 2.3624 3.0541 3.0541 3.8687 3.8687 4.9154 4.9154 5.3420 5.3420 5.8170 5.8170 7.0075 7.0075 9.1664 9.1664 10.5104 10.5104 15.9341 15.9341 16.2813 16.2813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.4076 ( 6346 PWs) bands (ev): -22.5867 -22.5867 -22.5580 -22.5580 -19.1620 -19.1620 -19.1479 -19.1479 -19.1193 -19.1193 -7.3447 -7.3447 -6.7951 -6.7951 -4.5180 -4.5180 2.1095 2.1095 2.7421 2.7421 4.0427 4.0427 4.9385 4.9385 5.2097 5.2097 5.5388 5.5388 7.1359 7.1359 9.8520 9.8520 11.1294 11.1294 15.8945 15.8945 15.9995 15.9995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1406-0.0000 ( 6383 PWs) bands (ev): -22.5864 -22.5864 -22.5584 -22.5584 -19.1628 -19.1628 -19.1449 -19.1449 -19.1211 -19.1211 -7.7576 -7.7576 -6.3800 -6.3800 -4.6636 -4.6636 2.7827 2.7827 3.5790 3.5790 3.7733 3.7733 4.9648 4.9648 5.6977 5.6977 6.2394 6.2394 6.6368 6.6368 8.1109 8.1109 9.2028 9.2028 15.7936 15.7936 16.6451 16.6452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1406 0.1359 ( 6386 PWs) bands (ev): -22.5865 -22.5865 -22.5582 -22.5582 -19.1628 -19.1628 -19.1456 -19.1456 -19.1206 -19.1206 -7.6703 -7.6703 -6.4459 -6.4459 -4.6158 -4.6158 2.3141 2.3141 3.4356 3.4356 4.2010 4.2010 4.2626 4.2626 5.2176 5.2176 6.6388 6.6388 7.0843 7.0843 8.7970 8.7970 9.5513 9.5513 15.2063 15.2063 16.4172 16.4172 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1406 0.2717 ( 6363 PWs) bands (ev): -22.5868 -22.5868 -22.5579 -22.5579 -19.1629 -19.1629 -19.1470 -19.1470 -19.1194 -19.1194 -7.4469 -7.4469 -6.6281 -6.6281 -4.5142 -4.5142 1.7783 1.7783 2.8042 2.8042 3.8972 3.8972 4.6673 4.6673 4.7499 4.7499 6.4941 6.4941 7.9006 7.9006 9.7291 9.7291 10.7004 10.7004 14.3995 14.3995 17.2263 17.2263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1406-0.4076 ( 6348 PWs) bands (ev): -22.5869 -22.5869 -22.5578 -22.5578 -19.1629 -19.1629 -19.1478 -19.1478 -19.1188 -19.1188 -7.2727 -7.2727 -6.7827 -6.7827 -4.4601 -4.4601 1.5971 1.5971 2.4277 2.4277 3.8801 3.8801 4.4775 4.4775 4.9946 4.9946 6.3141 6.3141 8.1654 8.1654 10.3277 10.3277 11.2652 11.2652 14.1372 14.1372 17.6375 17.6375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2811-0.0000 ( 6381 PWs) bands (ev): -22.5868 -22.5868 -22.5579 -22.5579 -19.1647 -19.1647 -19.1447 -19.1447 -19.1199 -19.1199 -7.4518 -7.4518 -6.6444 -6.6444 -4.5105 -4.5105 1.9920 1.9920 2.7332 2.7332 3.9668 3.9668 4.9932 4.9932 5.5001 5.5001 5.6574 5.6574 7.0403 7.0403 9.3656 9.3656 10.8167 10.8167 15.8092 15.8092 15.9289 15.9289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2811 0.1359 ( 6375 PWs) bands (ev): -22.5869 -22.5869 -22.5578 -22.5578 -19.1647 -19.1647 -19.1454 -19.1454 -19.1193 -19.1193 -7.3840 -7.3840 -6.6587 -6.6587 -4.4694 -4.4694 1.6101 1.6101 2.5287 2.5287 4.0446 4.0446 4.5199 4.5199 4.9041 4.9041 6.4596 6.4596 7.9079 7.9079 9.8036 9.8036 10.9579 10.9579 14.2902 14.2902 17.2202 17.2202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2811 0.2717 ( 6379 PWs) bands (ev): -22.5871 -22.5871 -22.5575 -22.5575 -19.1648 -19.1648 -19.1468 -19.1468 -19.1181 -19.1181 -7.2238 -7.2238 -6.7087 -6.7087 -4.3864 -4.3864 0.9998 0.9998 2.4445 2.4445 3.0384 3.0384 4.0724 4.0724 5.5916 5.5916 6.9603 6.9603 8.9232 8.9232 10.8258 10.8258 11.4586 11.4586 13.2249 13.2249 17.2061 17.2061 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 0.2466 0.2466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2811-0.4076 ( 6370 PWs) bands (ev): -22.5872 -22.5872 -22.5574 -22.5574 -19.1649 -19.1649 -19.1475 -19.1475 -19.1175 -19.1175 -7.1180 -7.1180 -6.7576 -6.7576 -4.3448 -4.3448 0.7704 0.7704 2.3123 2.3123 2.7512 2.7512 3.8639 3.8639 5.9561 5.9561 7.0344 7.0344 9.3472 9.3472 11.4049 11.4049 11.8261 11.8261 12.8648 12.8648 16.9229 16.9229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4217-0.0000 ( 6386 PWs) bands (ev): -22.5869 -22.5869 -22.5577 -22.5577 -19.1656 -19.1656 -19.1446 -19.1446 -19.1192 -19.1192 -7.0708 -7.0708 -7.0061 -7.0061 -4.4267 -4.4267 1.6972 1.6972 2.3222 2.3222 4.2566 4.2566 5.0093 5.0093 5.2472 5.2472 5.3814 5.3814 7.1857 7.1857 10.1872 10.1872 11.4508 11.4508 15.4430 15.4430 15.8918 15.8918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4217 0.1359 ( 6378 PWs) bands (ev): -22.5871 -22.5871 -22.5576 -22.5576 -19.1657 -19.1657 -19.1453 -19.1453 -19.1187 -19.1187 -7.0617 -7.0617 -6.9452 -6.9452 -4.3899 -4.3899 1.3823 1.3823 2.0556 2.0556 4.0598 4.0598 4.4477 4.4477 5.0202 5.0202 6.2546 6.2546 8.1591 8.1591 10.5409 10.5409 11.5560 11.5560 13.9841 13.9841 17.6247 17.6247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4217 0.2717 ( 6380 PWs) bands (ev): -22.5873 -22.5873 -22.5573 -22.5573 -19.1658 -19.1658 -19.1467 -19.1467 -19.1175 -19.1175 -7.0434 -7.0434 -6.8149 -6.8149 -4.3204 -4.3204 0.7332 0.7332 1.9994 1.9994 2.9969 2.9969 3.8530 3.8530 5.9328 5.9328 7.0143 7.0143 9.3414 9.3414 11.4553 11.4553 11.9344 11.9344 12.8410 12.8410 17.3503 17.3506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4217-0.4076 ( 6380 PWs) bands (ev): -22.5874 -22.5874 -22.5572 -22.5572 -19.1659 -19.1659 -19.1474 -19.1474 -19.1169 -19.1169 -7.0342 -7.0342 -6.7448 -6.7448 -4.2890 -4.2890 0.4786 0.4786 1.9764 1.9764 2.5982 2.5982 3.6409 3.6409 6.2794 6.2794 7.3143 7.3143 9.8229 9.8229 12.1096 12.1096 12.2648 12.2648 12.3112 12.3112 16.5701 16.5701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.9080 ev ! total energy = -264.21592967 Ry Harris-Foulkes estimate = -264.21592966 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -81.33503101 Ry hartree contribution = 56.32341779 Ry xc contribution = -73.59706556 Ry ewald contribution = -165.60718523 Ry smearing contrib. (-TS) = -0.00006566 Ry convergence has been achieved in 9 iterations Writing output data file PoCl2.save init_run : 2.74s CPU 3.13s WALL ( 1 calls) electrons : 83.41s CPU 84.14s WALL ( 1 calls) Called by init_run: wfcinit : 2.25s CPU 2.43s WALL ( 1 calls) potinit : 0.06s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 70.05s CPU 70.54s WALL ( 10 calls) sum_band : 11.89s CPU 12.01s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.09s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.07s WALL ( 10 calls) newd : 1.44s CPU 1.45s WALL ( 10 calls) mix_rho : 0.05s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.23s WALL ( 1344 calls) cegterg : 65.34s CPU 65.79s WALL ( 640 calls) Called by sum_band: sum_band:bec : 0.69s CPU 0.72s WALL ( 640 calls) addusdens : 0.66s CPU 0.66s WALL ( 10 calls) Called by *egterg: h_psi : 52.23s CPU 53.38s WALL ( 2667 calls) s_psi : 2.68s CPU 2.74s WALL ( 2667 calls) g_psi : 0.10s CPU 0.13s WALL ( 1963 calls) cdiaghg : 7.07s CPU 7.01s WALL ( 2539 calls) cegterg:over : 1.47s CPU 1.41s WALL ( 1963 calls) cegterg:upda : 0.59s CPU 0.75s WALL ( 1963 calls) cegterg:last : 0.26s CPU 0.29s WALL ( 640 calls) Called by h_psi: h_psi:vloc : 49.65s CPU 49.82s WALL ( 2667 calls) h_psi:vnl : 2.55s CPU 3.48s WALL ( 2667 calls) add_vuspsi : 1.64s CPU 1.83s WALL ( 2667 calls) General routines calbec : 1.23s CPU 2.16s WALL ( 3307 calls) fft : 0.16s CPU 0.20s WALL ( 304 calls) ffts : 0.03s CPU 0.03s WALL ( 80 calls) fftw : 59.07s CPU 57.14s WALL ( 299660 calls) interpolate : 0.07s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 54.40s CPU 34.76s WALL ( 300044 calls) PWSCF : 1m30.92s CPU 1m34.18s WALL This run was terminated on: 15: 6:48 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=