Program PWSCF v.5.1.1 starts on 23Jul2015 at 16:44:14 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 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 54 20 6 2748 630 100 Max 55 21 7 2753 651 104 Sum 2601 985 293 132009 30747 4925 bravais-lattice index = 14 lattice parameter (alat) = 6.9863 a.u. unit-cell volume = 868.0710 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 6.986317 celldm(2)= 1.546930 celldm(3)= 1.645659 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 1.546930 0.000000 ) a(3) = ( 0.000000 0.000000 1.645659 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.646442 -0.000000 ) b(3) = ( 0.000000 0.000000 0.607659 ) 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 Pt read from file: /home/autes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 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) Pt 10.00 195.08400 Pt( 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 ) ( -0.7734650 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8228293 ) 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 ) ( 0.7734650 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8228293 ) 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 ) ( 0.7734650 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8228293 ) 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 ) ( -0.7734650 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8228293 ) 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 0.1519149), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.3038297), wk = 0.0089286 k( 4) = ( 0.0000000 0.1616104 -0.0000000), wk = 0.0178571 k( 5) = ( 0.0000000 0.1616104 0.1519149), wk = 0.0357143 k( 6) = ( 0.0000000 0.1616104 -0.3038297), wk = 0.0178571 k( 7) = ( 0.0000000 -0.3232208 0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 -0.3232208 0.1519149), wk = 0.0178571 k( 9) = ( 0.0000000 -0.3232208 -0.3038297), wk = 0.0089286 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0178571 k( 11) = ( 0.1428571 -0.0000000 0.1519149), wk = 0.0357143 k( 12) = ( 0.1428571 -0.0000000 -0.3038297), wk = 0.0178571 k( 13) = ( 0.1428571 0.1616104 -0.0000000), wk = 0.0357143 k( 14) = ( 0.1428571 0.1616104 0.1519149), wk = 0.0714286 k( 15) = ( 0.1428571 0.1616104 -0.3038297), wk = 0.0357143 k( 16) = ( 0.1428571 -0.3232208 0.0000000), wk = 0.0178571 k( 17) = ( 0.1428571 -0.3232208 0.1519149), wk = 0.0357143 k( 18) = ( 0.1428571 -0.3232208 -0.3038297), wk = 0.0178571 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0178571 k( 20) = ( 0.2857143 -0.0000000 0.1519149), wk = 0.0357143 k( 21) = ( 0.2857143 -0.0000000 -0.3038297), wk = 0.0178571 k( 22) = ( 0.2857143 0.1616104 -0.0000000), wk = 0.0357143 k( 23) = ( 0.2857143 0.1616104 0.1519149), wk = 0.0714286 k( 24) = ( 0.2857143 0.1616104 -0.3038297), wk = 0.0357143 k( 25) = ( 0.2857143 -0.3232208 0.0000000), wk = 0.0178571 k( 26) = ( 0.2857143 -0.3232208 0.1519149), wk = 0.0357143 k( 27) = ( 0.2857143 -0.3232208 -0.3038297), wk = 0.0178571 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0178571 k( 29) = ( 0.4285714 -0.0000000 0.1519149), wk = 0.0357143 k( 30) = ( 0.4285714 -0.0000000 -0.3038297), wk = 0.0178571 k( 31) = ( 0.4285714 0.1616104 -0.0000000), wk = 0.0357143 k( 32) = ( 0.4285714 0.1616104 0.1519149), wk = 0.0714286 k( 33) = ( 0.4285714 0.1616104 -0.3038297), wk = 0.0357143 k( 34) = ( 0.4285714 -0.3232208 -0.0000000), wk = 0.0178571 k( 35) = ( 0.4285714 -0.3232208 0.1519149), wk = 0.0357143 k( 36) = ( 0.4285714 -0.3232208 -0.3038297), 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: 132009 G-vectors FFT dimensions: ( 48, 72, 80) Smooth grid: 30747 G-vectors FFT dimensions: ( 30, 45, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 164, 68) NL pseudopotentials 0.24 Mb ( 82, 192) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2750) G-vector shells 0.01 Mb ( 1402) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.68 Mb ( 164, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.40 Mb ( 192, 2, 68) Arrays for rho mixing 0.84 Mb ( 6912, 8) Initial potential from superposition of free atoms starting charge 55.99650, renormalised to 56.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 42.3 secs per-process dynamical memory: 40.4 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.78E-04, avg # of iterations = 3.0 total cpu time spent up to now is 69.8 secs total energy = -308.03709033 Ry Harris-Foulkes estimate = -308.19752327 Ry estimated scf accuracy < 0.43734215 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.81E-04, avg # of iterations = 1.3 total cpu time spent up to now is 79.6 secs total energy = -308.08315070 Ry Harris-Foulkes estimate = -308.09475338 Ry estimated scf accuracy < 0.05221488 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.32E-05, avg # of iterations = 3.4 total cpu time spent up to now is 95.1 secs total energy = -308.08621962 Ry Harris-Foulkes estimate = -308.09423078 Ry estimated scf accuracy < 0.02056912 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.67E-05, avg # of iterations = 2.1 total cpu time spent up to now is 108.0 secs total energy = -308.08672423 Ry Harris-Foulkes estimate = -308.09194436 Ry estimated scf accuracy < 0.01149983 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-05, avg # of iterations = 2.1 total cpu time spent up to now is 120.3 secs total energy = -308.08919702 Ry Harris-Foulkes estimate = -308.08970186 Ry estimated scf accuracy < 0.00094835 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 4.5 total cpu time spent up to now is 137.7 secs total energy = -308.08948795 Ry Harris-Foulkes estimate = -308.08949486 Ry estimated scf accuracy < 0.00003996 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.14E-08, avg # of iterations = 3.2 total cpu time spent up to now is 152.9 secs total energy = -308.08949889 Ry Harris-Foulkes estimate = -308.08950017 Ry estimated scf accuracy < 0.00000704 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 2.1 total cpu time spent up to now is 164.7 secs total energy = -308.08949955 Ry Harris-Foulkes estimate = -308.08949997 Ry estimated scf accuracy < 0.00000241 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.31E-09, avg # of iterations = 2.0 total cpu time spent up to now is 175.3 secs total energy = -308.08950006 Ry Harris-Foulkes estimate = -308.08949992 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-10, avg # of iterations = 4.0 total cpu time spent up to now is 196.6 secs total energy = -308.08950030 Ry Harris-Foulkes estimate = -308.08950021 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 1.0 total cpu time spent up to now is 205.6 secs total energy = -308.08950035 Ry Harris-Foulkes estimate = -308.08950030 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.32E-11, avg # of iterations = 2.1 total cpu time spent up to now is 217.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3827 PWs) bands (ev): 0.3114 0.3114 3.3974 3.3974 3.4247 3.4247 4.6465 4.6465 5.9799 5.9799 5.9826 5.9826 7.2178 7.2178 7.4521 7.4521 7.6949 7.6949 7.7454 7.7454 7.9153 7.9153 8.2660 8.2660 8.3636 8.3636 8.8417 8.8417 9.1689 9.1689 9.1858 9.1858 9.5750 9.5750 9.9389 9.9389 10.1622 10.1622 10.4631 10.4631 10.5649 10.5649 10.6679 10.6679 10.8966 10.8966 10.9546 10.9546 11.0741 11.0741 11.9975 11.9975 12.2204 12.2204 12.6615 12.6615 14.1445 14.1445 14.6067 14.6067 16.3494 16.3494 16.9019 16.9019 17.0768 17.0768 17.2498 17.2498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1519 ( 3815 PWs) bands (ev): 0.5814 0.5814 2.4520 2.4520 3.9152 3.9152 4.5282 4.5282 5.6481 5.6481 7.1007 7.1007 7.1439 7.1439 7.5540 7.5540 7.7326 7.7326 7.8113 7.8113 7.8811 7.8811 8.0301 8.0301 8.4143 8.4143 8.7027 8.7027 8.7731 8.7731 9.2270 9.2270 9.4236 9.4236 9.8724 9.8724 9.9276 9.9276 10.3168 10.3168 10.3816 10.3816 10.5782 10.5782 10.8104 10.8104 10.9929 10.9929 11.7332 11.7332 11.7651 11.7651 12.7661 12.7661 13.0654 13.0654 14.5195 14.5195 14.8438 14.8438 15.8267 15.8267 16.1360 16.1360 17.2390 17.2390 17.4433 17.4433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3038 ( 3816 PWs) bands (ev): 1.3518 1.3518 1.3518 1.3518 4.2531 4.2531 4.2531 4.2531 6.3287 6.3287 6.3287 6.3287 7.5285 7.5285 7.5285 7.5285 7.8276 7.8276 7.8276 7.8276 7.9040 7.9040 7.9040 7.9040 8.6475 8.6475 8.6475 8.6475 8.9149 8.9149 8.9149 8.9149 9.5667 9.5667 9.5667 9.5667 9.9458 9.9458 9.9458 9.9458 10.5377 10.5377 10.5377 10.5377 10.8920 10.8920 10.8920 10.8920 11.6920 11.6920 11.6920 11.6920 13.5268 13.5268 13.5268 13.5268 14.6088 14.6088 14.6088 14.6088 15.4830 15.4830 15.4830 15.4830 17.7111 17.7111 17.7111 17.7111 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 0.9149 0.9149 0.9149 0.9149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1616-0.0000 ( 3868 PWs) bands (ev): 0.6222 0.6222 2.7341 2.7341 3.5325 3.5325 4.1029 4.1029 6.0677 6.0677 6.9088 6.9088 7.2380 7.2380 7.4985 7.4985 7.7147 7.7147 7.8612 7.8612 8.1099 8.1099 8.1469 8.1469 8.4627 8.4627 8.6758 8.6758 9.1553 9.1553 9.3903 9.3903 9.6348 9.6348 9.7036 9.7036 9.9006 9.9006 10.2371 10.2371 10.3670 10.3670 10.4414 10.4414 10.7932 10.7932 11.0072 11.0072 11.1051 11.1051 11.8047 11.8047 12.7786 12.7786 13.0217 13.0217 14.7245 14.7245 15.2851 15.2851 15.8515 15.8515 16.2924 16.2924 16.6016 16.6016 16.9658 16.9658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1616 0.1519 ( 3839 PWs) bands (ev): 0.8828 0.8828 2.5159 2.5159 3.3277 3.3277 3.9102 3.9102 6.5680 6.5680 6.8025 6.8025 7.0137 7.0137 7.6114 7.6114 7.8469 7.8469 7.8821 7.8821 8.0022 8.0022 8.2004 8.2004 8.4637 8.4637 8.7061 8.7061 8.9474 8.9474 9.2148 9.2148 9.4371 9.4371 9.6940 9.6940 9.9074 9.9074 10.1380 10.1380 10.2865 10.2865 10.5907 10.5907 10.8072 10.8072 11.1700 11.1700 11.5133 11.5133 11.7078 11.7078 12.9333 12.9333 13.7524 13.7524 14.2851 14.2851 15.5241 15.5241 15.9964 15.9964 16.4354 16.4354 16.8444 16.8444 17.1105 17.1105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1616-0.3038 ( 3854 PWs) bands (ev): 1.6128 1.6128 1.6128 1.6128 3.5907 3.5907 3.5907 3.5907 6.7025 6.7025 6.7025 6.7025 7.3497 7.3497 7.3497 7.3497 7.8700 7.8700 7.8700 7.8700 8.0957 8.0957 8.0957 8.0957 8.5895 8.5895 8.5895 8.5895 9.0451 9.0451 9.0451 9.0451 9.5075 9.5075 9.5075 9.5075 9.8540 9.8540 9.8540 9.8540 10.5597 10.5597 10.5597 10.5597 10.8943 10.8943 10.8943 10.8943 11.9860 11.9860 11.9860 11.9860 13.5104 13.5104 13.5104 13.5104 15.0480 15.0480 15.0480 15.0480 15.6280 15.6280 15.6280 15.6280 17.4971 17.4971 17.4971 17.4971 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 0.9729 0.9729 0.9729 0.9729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3232 0.0000 ( 3858 PWs) bands (ev): 1.5050 1.5050 1.5050 1.5050 3.7749 3.7749 3.7749 3.7749 6.4563 6.4563 6.4563 6.4563 7.7063 7.7063 7.7063 7.7063 7.8749 7.8749 7.8749 7.8749 8.1900 8.1900 8.1900 8.1900 8.7753 8.7753 8.7753 8.7753 9.0845 9.0845 9.0845 9.0845 9.6723 9.6723 9.6723 9.6723 9.9251 9.9251 9.9251 9.9251 10.1579 10.1579 10.1579 10.1579 10.9105 10.9105 10.9105 10.9105 11.2842 11.2842 11.2842 11.2842 13.6295 13.6295 13.6295 13.6295 14.8232 14.8232 14.8232 14.8232 15.8432 15.8432 15.8432 15.8432 17.6035 17.6035 17.6035 17.6035 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 0.0056 0.0056 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3232 0.1519 ( 3856 PWs) bands (ev): 1.7226 1.7226 1.7226 1.7226 3.3677 3.3677 3.3677 3.3677 6.5817 6.5817 6.5817 6.5817 7.6511 7.6511 7.6511 7.6511 7.8938 7.8938 7.8938 7.8938 8.1357 8.1357 8.1357 8.1357 8.6335 8.6335 8.6335 8.6335 9.1958 9.1958 9.1958 9.1958 9.5673 9.5673 9.5673 9.5673 9.8381 9.8381 9.8381 9.8381 10.5565 10.5565 10.5565 10.5565 10.7531 10.7531 10.7531 10.7531 11.5143 11.5143 11.5143 11.5143 13.9807 13.9807 13.9807 13.9807 15.2898 15.2898 15.2898 15.2898 15.4878 15.4878 15.4878 15.4878 17.2495 17.2495 17.2495 17.2495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3232-0.3038 ( 3848 PWs) bands (ev): 2.1089 2.1089 2.1089 2.1089 2.8105 2.8105 2.8105 2.8105 6.7535 6.7535 6.7535 6.7535 7.4313 7.4313 7.4313 7.4313 7.9880 7.9880 7.9880 7.9880 8.2549 8.2549 8.2549 8.2549 8.4558 8.4558 8.4558 8.4558 9.3063 9.3063 9.3063 9.3063 9.4060 9.4060 9.4060 9.4060 9.7729 9.7729 9.7729 9.7729 10.4977 10.4977 10.4977 10.4977 10.7662 10.7662 10.7662 10.7662 12.1489 12.1489 12.1489 12.1489 14.2500 14.2500 14.2500 14.2500 15.3220 15.3220 15.3220 15.3220 16.1992 16.1992 16.1992 16.1992 16.3351 16.3351 16.3351 16.3351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 3818 PWs) bands (ev): 0.5499 0.5499 3.4756 3.4756 3.6008 3.6008 4.5044 4.5044 6.0412 6.0412 6.1240 6.1240 7.2599 7.2599 7.4887 7.4887 7.6465 7.6465 7.7266 7.7266 7.8492 7.8492 8.2600 8.2600 8.4402 8.4402 9.0407 9.0407 9.0867 9.0867 9.2313 9.2313 9.5386 9.5386 9.6022 9.6022 9.8675 9.8675 10.0855 10.0855 10.4224 10.4224 10.6689 10.6689 10.8082 10.8082 11.0944 11.0944 11.4810 11.4810 11.8758 11.8758 12.3391 12.3391 12.8282 12.8282 14.2034 14.2034 14.9831 14.9831 15.3661 15.3661 15.5318 15.5318 16.8640 16.8640 17.2099 17.2099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1519 ( 3841 PWs) bands (ev): 0.8132 0.8132 2.6316 2.6316 3.9470 3.9470 4.4091 4.4091 5.8438 5.8438 7.0489 7.0489 7.3025 7.3025 7.4992 7.4992 7.6975 7.6975 7.8242 7.8242 7.9249 7.9249 8.1230 8.1230 8.3486 8.3486 8.6391 8.6391 8.9105 8.9105 9.1980 9.1980 9.3200 9.3200 9.4288 9.4288 9.6328 9.6328 10.3940 10.3940 10.5001 10.5001 10.7254 10.7254 10.7537 10.7537 10.9572 10.9572 11.8182 11.8182 11.9871 11.9871 12.3250 12.3250 12.9843 12.9843 14.3000 14.3000 14.9937 14.9937 15.5148 15.5148 16.1103 16.1103 16.6910 16.6910 17.0587 17.0587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.3038 ( 3834 PWs) bands (ev): 1.5626 1.5626 1.5655 1.5655 4.1884 4.1884 4.2012 4.2012 6.5344 6.5344 6.5468 6.5468 7.4302 7.4302 7.5397 7.5397 7.7844 7.7844 7.8591 7.8591 7.9966 7.9966 8.0183 8.0183 8.4010 8.4010 8.6179 8.6179 8.8366 8.8366 8.8650 8.8650 9.1932 9.1932 9.4109 9.4109 9.8998 9.8998 10.2274 10.2274 10.3554 10.3554 10.5475 10.5475 11.0529 11.0529 11.0797 11.0797 11.7041 11.7041 11.7834 11.7834 13.0409 13.0409 13.2635 13.2635 14.0920 14.0920 14.1132 14.1132 16.3913 16.3913 16.4019 16.4019 16.9208 16.9208 16.9701 16.9701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1616-0.0000 ( 3850 PWs) bands (ev): 0.8534 0.8534 2.8730 2.8730 3.6676 3.6676 4.1099 4.1099 6.1814 6.1814 6.8794 6.8794 7.0303 7.0303 7.5799 7.5799 7.7006 7.7006 7.9380 7.9380 8.0153 8.0153 8.1969 8.1969 8.5820 8.5820 8.7358 8.7358 8.9664 8.9664 9.2813 9.2813 9.4255 9.4255 9.6272 9.6272 9.8664 9.8664 10.1191 10.1191 10.2139 10.2139 10.4621 10.4621 10.7010 10.7010 11.1729 11.1729 11.5373 11.5373 11.9414 11.9414 12.2039 12.2039 12.8729 12.8729 14.6229 14.6229 15.1362 15.1362 15.5076 15.5076 15.8745 15.8745 16.4464 16.4464 16.7428 16.7428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1616 0.1519 ( 3839 PWs) bands (ev): 1.1064 1.1064 2.6672 2.6672 3.4731 3.4731 3.9249 3.9249 6.5766 6.5766 6.8581 6.8581 7.0219 7.0219 7.5790 7.5790 7.7656 7.7656 7.8864 7.8864 8.0208 8.0208 8.1892 8.1892 8.4651 8.4651 8.6456 8.6456 8.8311 8.8311 9.1339 9.1339 9.3024 9.3024 9.5613 9.5613 9.8258 9.8258 10.1657 10.1657 10.3652 10.3652 10.6553 10.6553 10.7720 10.7720 11.1901 11.1901 11.5170 11.5170 12.1543 12.1543 12.7738 12.7738 13.0549 13.0549 14.4529 14.4529 14.8394 14.8394 15.3188 15.3188 15.9608 15.9608 16.8423 16.8423 16.9851 16.9851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1616-0.3038 ( 3842 PWs) bands (ev): 1.8108 1.8108 1.8138 1.8138 3.6590 3.6590 3.6668 3.6668 6.7744 6.7744 6.7898 6.7898 7.3020 7.3020 7.3304 7.3304 7.7725 7.7725 7.7939 7.7939 8.1684 8.1684 8.2098 8.2098 8.3359 8.3359 8.4497 8.4497 8.9410 8.9410 8.9781 8.9781 9.3675 9.3675 9.4122 9.4122 9.8761 9.8761 10.0818 10.0818 10.4070 10.4070 10.5521 10.5521 11.0047 11.0047 11.0206 11.0206 12.1834 12.1834 12.2418 12.2418 13.1999 13.1999 13.3902 13.3902 14.2002 14.2002 14.2627 14.2627 15.6793 15.6793 15.7853 15.7853 16.6237 16.6237 16.6857 16.6857 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3232 0.0000 ( 3852 PWs) bands (ev): 1.7063 1.7063 1.7110 1.7110 3.8147 3.8147 3.8779 3.8779 6.5428 6.5428 6.6117 6.6117 7.5555 7.5555 7.5884 7.5884 7.8213 7.8213 7.9069 7.9069 8.1553 8.1553 8.1974 8.1974 8.5885 8.5885 8.7433 8.7433 8.8975 8.8975 9.2174 9.2174 9.4651 9.4651 9.6076 9.6076 9.7446 9.7446 9.8471 9.8471 10.2107 10.2107 10.2297 10.2297 10.8099 10.8099 11.0605 11.0605 11.5015 11.5015 11.5810 11.5810 13.1770 13.1770 13.3147 13.3147 14.1053 14.1053 14.1631 14.1631 16.3667 16.3667 16.4745 16.4745 16.8092 16.8092 16.9325 16.9325 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3232 0.1519 ( 3840 PWs) bands (ev): 1.9123 1.9123 1.9143 1.9143 3.4672 3.4672 3.5051 3.5051 6.6840 6.6840 6.6898 6.6898 7.4263 7.4263 7.4757 7.4757 7.8408 7.8408 7.8597 7.8597 8.1052 8.1052 8.1149 8.1149 8.4394 8.4394 8.6099 8.6099 8.9939 8.9939 9.2424 9.2424 9.5774 9.5774 9.6352 9.6352 9.7211 9.7211 9.9860 9.9860 10.4387 10.4387 10.4440 10.4440 10.7888 10.7888 10.9515 10.9515 11.6899 11.6899 11.7727 11.7727 13.6053 13.6053 13.7876 13.7876 14.2788 14.2788 14.3319 14.3319 15.4219 15.4219 15.5560 15.5560 16.9839 16.9839 17.1676 17.1676 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 0.0325 0.0325 0.0000 0.0000 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 = 0.1429-0.3232-0.3038 ( 3864 PWs) bands (ev): 2.2643 2.2643 2.2643 2.2643 2.9898 2.9898 2.9898 2.9898 6.8557 6.8557 6.8557 6.8557 7.2776 7.2776 7.2776 7.2776 7.8082 7.8082 7.8082 7.8082 8.1406 8.1406 8.1406 8.1406 8.4153 8.4153 8.4153 8.4153 9.1307 9.1307 9.1307 9.1307 9.5927 9.5927 9.5927 9.5927 9.9069 9.9069 9.9069 9.9069 10.4337 10.4337 10.4337 10.4337 10.8289 10.8289 10.8289 10.8289 12.4064 12.4064 12.4064 12.4064 14.2350 14.2350 14.2350 14.2350 14.4923 14.4923 14.4923 14.4923 14.7098 14.7098 14.7098 14.7098 16.8395 16.8395 16.8396 16.8397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 3842 PWs) bands (ev): 1.2412 1.2412 3.6550 3.6550 3.8944 3.8944 4.2228 4.2228 6.1176 6.1176 6.3566 6.3566 7.1187 7.1187 7.4548 7.4548 7.5584 7.5584 7.8004 7.8004 8.0555 8.0555 8.1405 8.1405 8.4267 8.4267 8.7153 8.7153 9.0724 9.0724 9.2724 9.2724 9.5255 9.5255 9.5652 9.5652 9.7704 9.7704 9.9911 9.9911 10.2770 10.2770 10.6044 10.6044 10.7072 10.7072 11.1607 11.1607 11.2648 11.2648 12.1931 12.1931 12.5759 12.5759 12.9721 12.9721 13.7590 13.7590 14.4002 14.4002 14.4529 14.4529 15.6285 15.6285 15.6680 15.6680 15.8930 15.8930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1519 ( 3847 PWs) bands (ev): 1.4799 1.4799 3.0849 3.0849 3.9430 3.9430 4.1618 4.1618 6.3187 6.3187 6.5798 6.5798 7.2308 7.2308 7.4248 7.4248 7.6508 7.6508 7.8726 7.8726 7.9993 7.9993 8.2424 8.2424 8.3936 8.3936 8.6599 8.6599 8.8331 8.8331 9.1361 9.1361 9.3725 9.3725 9.5059 9.5059 9.6622 9.6622 10.1911 10.1911 10.3957 10.3957 10.6059 10.6059 10.8748 10.8748 10.9918 10.9918 11.8238 11.8238 11.8880 11.8880 12.1125 12.1125 12.9208 12.9208 13.2007 13.2007 14.5113 14.5113 15.5359 15.5359 15.8598 15.8598 16.1200 16.1200 16.3248 16.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.3038 ( 3856 PWs) bands (ev): 2.1508 2.1508 2.1594 2.1594 4.0270 4.0270 4.0541 4.0541 6.7298 6.7298 6.8387 6.8387 7.0951 7.0951 7.1624 7.1624 7.7870 7.7870 7.8095 7.8095 8.0703 8.0703 8.2107 8.2107 8.5336 8.5336 8.6168 8.6168 8.8013 8.8013 8.9314 8.9314 9.4284 9.4284 9.4437 9.4437 9.6724 9.6724 9.9575 9.9575 10.3437 10.3437 10.6649 10.6649 11.0781 11.0781 11.2050 11.2050 11.6515 11.6515 11.7607 11.7607 12.2249 12.2249 12.3502 12.3502 14.2044 14.2044 14.3437 14.3437 15.1899 15.1899 15.2571 15.2571 16.3465 16.3465 16.4351 16.4351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1616-0.0000 ( 3851 PWs) bands (ev): 1.5194 1.5194 3.2190 3.2190 3.8783 3.8783 4.0722 4.0722 6.4050 6.4050 6.8025 6.8025 6.9409 6.9409 7.0655 7.0655 7.9122 7.9122 7.9597 7.9597 8.1427 8.1427 8.1942 8.1942 8.4269 8.4269 8.7448 8.7448 8.8806 8.8806 9.0534 9.0534 9.3109 9.3109 9.6483 9.6483 9.7794 9.7794 9.9315 9.9315 10.2926 10.2926 10.4023 10.4023 10.6081 10.6081 11.1998 11.1998 11.5471 11.5471 11.7409 11.7409 12.3308 12.3308 12.8777 12.8777 13.5537 13.5537 14.3636 14.3636 15.0448 15.0448 15.7341 15.7341 16.1014 16.1014 16.8382 16.8382 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 0.5994 0.5994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1616 0.1519 ( 3853 PWs) bands (ev): 1.7447 1.7447 3.0550 3.0550 3.7706 3.7706 3.9006 3.9006 6.4284 6.4284 6.8137 6.8137 6.9170 6.9170 7.4214 7.4214 7.6818 7.6818 7.9683 7.9683 8.1133 8.1133 8.2123 8.2123 8.2957 8.2957 8.6737 8.6737 8.7871 8.7871 9.1194 9.1194 9.2670 9.2670 9.5588 9.5588 9.8223 9.8223 10.1196 10.1196 10.3384 10.3384 10.5492 10.5492 10.7906 10.7906 11.0473 11.0473 11.4221 11.4221 12.1437 12.1437 12.3473 12.3473 13.0266 13.0266 13.3620 13.3620 14.5132 14.5132 14.7709 14.7709 15.5283 15.5283 16.4362 16.4362 17.1926 17.1926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1616-0.3038 ( 3852 PWs) bands (ev): 2.3578 2.3578 2.3664 2.3664 3.7770 3.7770 3.7972 3.7972 6.6103 6.6103 6.6752 6.6752 7.0995 7.0995 7.1404 7.1404 7.8260 7.8260 7.8320 7.8320 8.1586 8.1586 8.1694 8.1694 8.4610 8.4610 8.4869 8.4869 8.9409 8.9409 8.9541 8.9541 9.3598 9.3598 9.5248 9.5248 9.7803 9.7803 9.9419 9.9419 10.3635 10.3635 10.6115 10.6115 11.0144 11.0144 11.0292 11.0292 11.8909 11.8909 11.9324 11.9324 12.7394 12.7394 12.7478 12.7478 13.7577 13.7577 14.0216 14.0216 15.1285 15.1285 15.3400 15.3400 16.8523 16.8523 16.8651 16.8651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3232 0.0000 ( 3858 PWs) bands (ev): 2.2682 2.2682 2.2843 2.2843 3.8827 3.8827 3.9895 3.9895 6.6227 6.6227 6.7210 6.7210 7.4661 7.4661 7.4964 7.4964 7.6909 7.6909 7.7665 7.7665 8.1127 8.1127 8.2508 8.2508 8.5223 8.5223 8.5800 8.5800 8.8694 8.8694 9.0737 9.0737 9.2363 9.2363 9.3409 9.3409 9.4376 9.4376 9.6324 9.6324 10.3474 10.3474 10.4014 10.4014 10.8274 10.8274 10.9162 10.9162 11.8476 11.8476 11.9293 11.9293 12.3659 12.3659 12.4107 12.4107 14.1461 14.1461 14.2465 14.2465 15.1528 15.1528 15.1998 15.1998 16.5406 16.5406 16.7671 16.7671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3232 0.1519 ( 3856 PWs) bands (ev): 2.4341 2.4341 2.4440 2.4440 3.6876 3.6876 3.7576 3.7576 6.5891 6.5891 6.6280 6.6280 7.2331 7.2331 7.2557 7.2557 7.6508 7.6508 7.7528 7.7528 8.1278 8.1278 8.1472 8.1472 8.4634 8.4634 8.6523 8.6523 8.9562 8.9562 9.1777 9.1777 9.3956 9.3956 9.4828 9.4828 9.7673 9.7673 9.8940 9.8940 10.3568 10.3568 10.4101 10.4101 10.9086 10.9086 10.9296 10.9296 11.6396 11.6396 11.6430 11.6430 12.8529 12.8529 12.8749 12.8749 13.8861 13.8861 13.9272 13.9272 15.4385 15.4385 15.4747 15.4747 16.9117 16.9117 16.9436 16.9436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3232-0.3038 ( 3844 PWs) bands (ev): 2.6921 2.6921 2.6921 2.6921 3.4116 3.4116 3.4116 3.4116 6.5734 6.5734 6.5734 6.5734 7.0250 7.0250 7.0250 7.0250 7.7962 7.7962 7.7962 7.7962 8.1002 8.1002 8.1002 8.1002 8.4960 8.4960 8.4960 8.4960 9.1096 9.1096 9.1096 9.1096 9.4889 9.4889 9.4889 9.4889 10.0916 10.0916 10.0916 10.0916 10.3633 10.3633 10.3633 10.3633 10.8531 10.8531 10.8531 10.8531 12.0937 12.0937 12.0937 12.0937 12.6410 12.6410 12.6410 12.6410 14.2306 14.2306 14.2306 14.2306 15.3676 15.3676 15.3676 15.3676 17.0483 17.0483 17.0483 17.0483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 3834 PWs) bands (ev): 2.2952 2.2952 3.4313 3.4313 3.8346 3.8346 3.9852 3.9852 6.3703 6.3703 6.6922 6.6922 7.0329 7.0329 7.2279 7.2279 7.3411 7.3411 7.5900 7.5900 7.9650 7.9650 8.1560 8.1560 8.3578 8.3578 8.5395 8.5395 9.2229 9.2229 9.4788 9.4788 9.7503 9.7503 9.7795 9.7795 10.1147 10.1147 10.4336 10.4336 10.5194 10.5194 10.6635 10.6635 10.7732 10.7732 10.9577 10.9577 11.1103 11.1103 11.2627 11.2627 12.0497 12.0497 12.4151 12.4151 13.1516 13.1516 13.6896 13.6896 15.2057 15.2057 15.5637 15.5637 15.7712 15.7712 15.9000 15.9000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1519 ( 3850 PWs) bands (ev): 2.4667 2.4667 3.3438 3.3438 3.7598 3.7598 3.9303 3.9303 5.9447 5.9447 6.4498 6.4498 7.0898 7.0898 7.4507 7.4507 7.5711 7.5711 7.8023 7.8023 7.9989 7.9989 8.3312 8.3312 8.5393 8.5393 8.7535 8.7535 9.1330 9.1330 9.3468 9.3468 9.6360 9.6360 9.8188 9.8188 10.0264 10.0264 10.2733 10.2733 10.4085 10.4085 10.5479 10.5479 10.9204 10.9204 11.0915 11.0915 11.3061 11.3061 11.3546 11.3546 11.6139 11.6139 11.9967 11.9967 13.3105 13.3105 13.8815 13.8815 14.8017 14.8017 14.8802 14.8802 15.9551 15.9551 16.1912 16.1912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.3038 ( 3854 PWs) bands (ev): 2.9023 2.9023 2.9185 2.9185 3.8005 3.8005 3.8317 3.8317 5.9201 5.9201 5.9486 5.9486 7.3128 7.3128 7.3394 7.3394 7.7990 7.7990 7.8313 7.8313 8.3044 8.3044 8.4129 8.4129 8.9588 8.9588 9.0607 9.0607 9.2400 9.2400 9.3933 9.3933 9.4455 9.4455 9.6216 9.6216 9.8829 9.8829 9.8885 9.8885 10.1927 10.1927 10.4774 10.4774 10.9823 10.9823 11.0883 11.0883 11.3223 11.3223 11.3311 11.3311 11.5517 11.5517 11.5944 11.5944 14.0909 14.0909 14.0936 14.0936 14.6640 14.6640 14.6958 14.6958 15.5547 15.5547 15.6407 15.6407 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1616-0.0000 ( 3848 PWs) bands (ev): 2.5145 2.5145 3.5167 3.5167 3.6121 3.6121 3.8943 3.8943 6.4828 6.4828 6.6518 6.6518 7.0016 7.0016 7.1430 7.1430 7.8599 7.8599 7.9505 7.9505 8.0324 8.0324 8.0556 8.0556 8.3962 8.3962 8.4707 8.4707 8.8113 8.8113 8.9117 8.9117 9.4582 9.4582 9.5968 9.5968 10.0413 10.0413 10.3929 10.3929 10.4558 10.4558 10.5312 10.5312 10.7148 10.7148 10.9539 10.9539 11.3635 11.3635 11.5698 11.5698 11.7622 11.7622 12.1185 12.1185 13.5229 13.5229 14.0992 14.0992 14.6555 14.6555 15.1717 15.1717 15.8361 15.8361 16.3416 16.3416 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 0.9348 0.9348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1616 0.1519 ( 3856 PWs) bands (ev): 2.6702 2.6702 3.4119 3.4119 3.6576 3.6576 3.8354 3.8354 6.0960 6.0960 6.3776 6.3776 7.0295 7.0295 7.3887 7.3887 7.6958 7.6958 7.9565 7.9565 8.1366 8.1366 8.2481 8.2481 8.4384 8.4384 8.7148 8.7148 8.9001 8.9001 9.1180 9.1180 9.3720 9.3720 9.6885 9.6885 10.0045 10.0045 10.2711 10.2711 10.4078 10.4078 10.5476 10.5476 10.7876 10.7876 10.9086 10.9086 11.1736 11.1736 11.4863 11.4863 11.6904 11.6904 11.7823 11.7823 13.7603 13.7603 14.2427 14.2427 15.3051 15.3051 15.6919 15.6919 16.1455 16.1455 16.5450 16.5450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1616-0.3038 ( 3848 PWs) bands (ev): 3.0490 3.0490 3.0650 3.0650 3.7330 3.7330 3.7594 3.7594 6.0018 6.0018 6.0222 6.0222 7.1315 7.1315 7.1326 7.1326 7.8889 7.8889 7.8996 7.8996 8.3406 8.3406 8.3547 8.3547 8.7139 8.7139 8.7202 8.7202 9.0730 9.0730 9.1987 9.1987 9.5561 9.5561 9.5950 9.5950 9.9407 9.9407 9.9647 9.9647 10.3228 10.3228 10.4764 10.4764 10.9324 10.9324 10.9362 10.9362 11.2681 11.2681 11.3153 11.3153 11.4245 11.4245 11.4989 11.4989 14.5774 14.5774 14.7561 14.7561 15.3476 15.3476 15.5504 15.5504 16.2796 16.2796 16.2921 16.2921 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3232-0.0000 ( 3876 PWs) bands (ev): 3.0311 3.0311 3.0755 3.0755 3.6698 3.6698 3.7617 3.7617 6.6917 6.6917 6.7265 6.7265 7.0153 7.0153 7.0192 7.0192 7.8171 7.8171 7.8882 7.8882 8.0862 8.0862 8.1532 8.1532 8.6930 8.6930 8.6948 8.6948 8.8242 8.8242 8.8599 8.8599 9.1958 9.1958 9.3182 9.3182 9.6084 9.6084 9.7443 9.7443 10.4922 10.4922 10.5148 10.5148 10.6056 10.6056 10.7493 10.7493 11.6765 11.6765 11.7134 11.7134 11.8285 11.8285 11.9432 11.9432 14.1475 14.1475 14.2115 14.2115 14.3295 14.3295 14.4483 14.4483 17.1626 17.1626 17.2184 17.2184 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3232 0.1519 ( 3872 PWs) bands (ev): 3.1247 3.1247 3.1568 3.1568 3.6527 3.6527 3.7197 3.7197 6.4606 6.4606 6.4910 6.4910 6.8316 6.8316 6.8359 6.8359 7.8654 7.8654 7.9184 7.9184 8.1059 8.1059 8.1385 8.1385 8.7352 8.7352 8.7798 8.7798 9.0042 9.0042 9.0137 9.0137 9.3739 9.3739 9.5583 9.5583 9.7075 9.7075 9.7681 9.7681 10.4523 10.4523 10.5363 10.5363 10.7214 10.7214 10.7433 10.7433 11.3167 11.3167 11.3296 11.3296 11.7517 11.7517 11.8355 11.8355 14.4661 14.4661 14.5098 14.5098 15.2435 15.2435 15.2911 15.2911 17.1205 17.1205 17.1247 17.1247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3232-0.3038 ( 3844 PWs) bands (ev): 3.2572 3.2572 3.2572 3.2572 3.6279 3.6279 3.6279 3.6279 6.2836 6.2836 6.2836 6.2836 6.6631 6.6631 6.6631 6.6631 7.9525 7.9525 7.9525 7.9525 8.1756 8.1756 8.1756 8.1756 8.7436 8.7436 8.7436 8.7436 9.0461 9.0461 9.0461 9.0461 9.5929 9.5929 9.5929 9.5929 9.9795 9.9795 9.9795 9.9795 10.5068 10.5068 10.5068 10.5068 10.7290 10.7290 10.7290 10.7290 11.2486 11.2486 11.2486 11.2486 11.4696 11.4696 11.4696 11.4696 15.4131 15.4131 15.4132 15.4132 16.1472 16.1472 16.1472 16.1472 16.7859 16.7859 16.7860 16.7864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.5591 ev ! total energy = -308.08950040 Ry Harris-Foulkes estimate = -308.08950035 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 34.81184374 Ry hartree contribution = 35.38571408 Ry xc contribution = -121.84045424 Ry ewald contribution = -256.44650787 Ry smearing contrib. (-TS) = -0.00009611 Ry convergence has been achieved in 12 iterations Writing output data file GePt.save init_run : 7.42s CPU 18.88s WALL ( 1 calls) electrons : 172.52s CPU 175.35s WALL ( 1 calls) Called by init_run: wfcinit : 4.53s CPU 5.47s WALL ( 1 calls) potinit : 0.31s CPU 1.76s WALL ( 1 calls) Called by electrons: c_bands : 147.63s CPU 148.54s WALL ( 13 calls) sum_band : 19.46s CPU 19.73s WALL ( 13 calls) v_of_rho : 0.29s CPU 1.14s WALL ( 13 calls) v_h : 0.01s CPU 0.02s WALL ( 13 calls) v_xc : 0.27s CPU 0.76s WALL ( 13 calls) newd : 5.18s CPU 5.48s WALL ( 13 calls) mix_rho : 0.24s CPU 1.11s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.26s WALL ( 972 calls) cegterg : 142.57s CPU 143.30s WALL ( 468 calls) Called by sum_band: sum_band:bec : 2.94s CPU 3.08s WALL ( 468 calls) addusdens : 1.91s CPU 1.92s WALL ( 13 calls) Called by *egterg: h_psi : 65.67s CPU 67.29s WALL ( 1706 calls) s_psi : 11.03s CPU 11.11s WALL ( 1706 calls) g_psi : 0.14s CPU 0.17s WALL ( 1202 calls) cdiaghg : 41.39s CPU 41.10s WALL ( 1634 calls) cegterg:over : 12.91s CPU 12.60s WALL ( 1202 calls) cegterg:upda : 2.08s CPU 2.43s WALL ( 1202 calls) cegterg:last : 1.07s CPU 1.20s WALL ( 468 calls) Called by h_psi: h_psi:vloc : 44.86s CPU 45.56s WALL ( 1706 calls) h_psi:vnl : 20.71s CPU 21.54s WALL ( 1706 calls) add_vuspsi : 8.37s CPU 8.92s WALL ( 1706 calls) General routines calbec : 16.73s CPU 16.89s WALL ( 2174 calls) fft : 0.56s CPU 1.76s WALL ( 397 calls) ffts : 0.06s CPU 0.05s WALL ( 104 calls) fftw : 50.84s CPU 50.51s WALL ( 415180 calls) interpolate : 0.15s CPU 0.19s WALL ( 104 calls) Parallel routines fft_scatter : 34.64s CPU 35.45s WALL ( 415681 calls) PWSCF : 3m 8.97s CPU 3m49.38s WALL This run was terminated on: 16:48: 3 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=