Program PWSCF v.5.1.1 starts on 16Jul2015 at 15:26:30 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 Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3D 3D renormalized file Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 65 23 7 3083 659 107 Max 66 24 8 3086 678 111 Sum 2091 759 225 98709 21429 3507 bravais-lattice index = 14 lattice parameter (alat) = 5.2837 a.u. unit-cell volume = 422.7098 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 52.0000 Ry charge density cutoff = 576.0000 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)= 5.283674 celldm(2)= 1.635551 celldm(3)= 1.752146 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 1.635551 0.000000 ) a(3) = ( 0.000000 0.000000 1.752146 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.611415 -0.000000 ) b(3) = ( 0.000000 0.000000 0.570729 ) PseudoPot. # 1 for Ti read from file: /home/autes/Pseudo/Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ed6a930860ac2325f16e0d84c006faf2 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1177 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 Pd read from file: /home/autes/Pseudo/Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: c739162b63f03a64c3c1b37175d261f3 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 1235 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 Ti 12.00 47.86700 Ti( 1.00) Pd 10.00 106.42000 Pd( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8177754 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8177754 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8177754 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8177754 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.1141457), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.2282915), wk = 0.0088889 k( 4) = ( 0.0000000 0.1222830 -0.0000000), wk = 0.0088889 k( 5) = ( 0.0000000 0.1222830 0.1141457), wk = 0.0177778 k( 6) = ( 0.0000000 0.1222830 0.2282915), wk = 0.0177778 k( 7) = ( 0.0000000 0.2445659 -0.0000000), wk = 0.0088889 k( 8) = ( 0.0000000 0.2445659 0.1141457), wk = 0.0177778 k( 9) = ( 0.0000000 0.2445659 0.2282915), wk = 0.0177778 k( 10) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0088889 k( 11) = ( 0.1111111 -0.0000000 0.1141457), wk = 0.0177778 k( 12) = ( 0.1111111 -0.0000000 0.2282915), wk = 0.0177778 k( 13) = ( 0.1111111 0.1222830 -0.0000000), wk = 0.0177778 k( 14) = ( 0.1111111 0.1222830 0.1141457), wk = 0.0355556 k( 15) = ( 0.1111111 0.1222830 0.2282915), wk = 0.0355556 k( 16) = ( 0.1111111 0.2445659 -0.0000000), wk = 0.0177778 k( 17) = ( 0.1111111 0.2445659 0.1141457), wk = 0.0355556 k( 18) = ( 0.1111111 0.2445659 0.2282915), wk = 0.0355556 k( 19) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0088889 k( 20) = ( 0.2222222 -0.0000000 0.1141457), wk = 0.0177778 k( 21) = ( 0.2222222 -0.0000000 0.2282915), wk = 0.0177778 k( 22) = ( 0.2222222 0.1222830 -0.0000000), wk = 0.0177778 k( 23) = ( 0.2222222 0.1222830 0.1141457), wk = 0.0355556 k( 24) = ( 0.2222222 0.1222830 0.2282915), wk = 0.0355556 k( 25) = ( 0.2222222 0.2445659 -0.0000000), wk = 0.0177778 k( 26) = ( 0.2222222 0.2445659 0.1141457), wk = 0.0355556 k( 27) = ( 0.2222222 0.2445659 0.2282915), wk = 0.0355556 k( 28) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0088889 k( 29) = ( 0.3333333 -0.0000000 0.1141457), wk = 0.0177778 k( 30) = ( 0.3333333 -0.0000000 0.2282915), wk = 0.0177778 k( 31) = ( 0.3333333 0.1222830 -0.0000000), wk = 0.0177778 k( 32) = ( 0.3333333 0.1222830 0.1141457), wk = 0.0355556 k( 33) = ( 0.3333333 0.1222830 0.2282915), wk = 0.0355556 k( 34) = ( 0.3333333 0.2445659 -0.0000000), wk = 0.0177778 k( 35) = ( 0.3333333 0.2445659 0.1141457), wk = 0.0355556 k( 36) = ( 0.3333333 0.2445659 0.2282915), wk = 0.0355556 k( 37) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0088889 k( 38) = ( 0.4444444 -0.0000000 0.1141457), wk = 0.0177778 k( 39) = ( 0.4444444 -0.0000000 0.2282915), wk = 0.0177778 k( 40) = ( 0.4444444 0.1222830 -0.0000000), wk = 0.0177778 k( 41) = ( 0.4444444 0.1222830 0.1141457), wk = 0.0355556 k( 42) = ( 0.4444444 0.1222830 0.2282915), wk = 0.0355556 k( 43) = ( 0.4444444 0.2445659 -0.0000000), wk = 0.0177778 k( 44) = ( 0.4444444 0.2445659 0.1141457), wk = 0.0355556 k( 45) = ( 0.4444444 0.2445659 0.2282915), wk = 0.0355556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0088889 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0088889 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0177778 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0177778 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0088889 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0177778 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0177778 k( 10) = ( 0.1111111 -0.0000000 0.0000000), wk = 0.0088889 k( 11) = ( 0.1111111 -0.0000000 0.2000000), wk = 0.0177778 k( 12) = ( 0.1111111 -0.0000000 0.4000000), wk = 0.0177778 k( 13) = ( 0.1111111 0.2000000 0.0000000), wk = 0.0177778 k( 14) = ( 0.1111111 0.2000000 0.2000000), wk = 0.0355556 k( 15) = ( 0.1111111 0.2000000 0.4000000), wk = 0.0355556 k( 16) = ( 0.1111111 0.4000000 0.0000000), wk = 0.0177778 k( 17) = ( 0.1111111 0.4000000 0.2000000), wk = 0.0355556 k( 18) = ( 0.1111111 0.4000000 0.4000000), wk = 0.0355556 k( 19) = ( 0.2222222 -0.0000000 0.0000000), wk = 0.0088889 k( 20) = ( 0.2222222 -0.0000000 0.2000000), wk = 0.0177778 k( 21) = ( 0.2222222 -0.0000000 0.4000000), wk = 0.0177778 k( 22) = ( 0.2222222 0.2000000 0.0000000), wk = 0.0177778 k( 23) = ( 0.2222222 0.2000000 0.2000000), wk = 0.0355556 k( 24) = ( 0.2222222 0.2000000 0.4000000), wk = 0.0355556 k( 25) = ( 0.2222222 0.4000000 0.0000000), wk = 0.0177778 k( 26) = ( 0.2222222 0.4000000 0.2000000), wk = 0.0355556 k( 27) = ( 0.2222222 0.4000000 0.4000000), wk = 0.0355556 k( 28) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0088889 k( 29) = ( 0.3333333 -0.0000000 0.2000000), wk = 0.0177778 k( 30) = ( 0.3333333 -0.0000000 0.4000000), wk = 0.0177778 k( 31) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0177778 k( 32) = ( 0.3333333 0.2000000 0.2000000), wk = 0.0355556 k( 33) = ( 0.3333333 0.2000000 0.4000000), wk = 0.0355556 k( 34) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0177778 k( 35) = ( 0.3333333 0.4000000 0.2000000), wk = 0.0355556 k( 36) = ( 0.3333333 0.4000000 0.4000000), wk = 0.0355556 k( 37) = ( 0.4444444 -0.0000000 0.0000000), wk = 0.0088889 k( 38) = ( 0.4444444 -0.0000000 0.2000000), wk = 0.0177778 k( 39) = ( 0.4444444 -0.0000000 0.4000000), wk = 0.0177778 k( 40) = ( 0.4444444 0.2000000 0.0000000), wk = 0.0177778 k( 41) = ( 0.4444444 0.2000000 0.2000000), wk = 0.0355556 k( 42) = ( 0.4444444 0.2000000 0.4000000), wk = 0.0355556 k( 43) = ( 0.4444444 0.4000000 0.0000000), wk = 0.0177778 k( 44) = ( 0.4444444 0.4000000 0.2000000), wk = 0.0355556 k( 45) = ( 0.4444444 0.4000000 0.4000000), wk = 0.0355556 Dense grid: 98709 G-vectors FFT dimensions: ( 45, 72, 72) Smooth grid: 21429 G-vectors FFT dimensions: ( 25, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 182, 52) NL pseudopotentials 0.19 Mb ( 91, 136) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.02 Mb ( 3085) G-vector shells 0.01 Mb ( 1575) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.58 Mb ( 182, 208) Each subspace H/S matrix 0.66 Mb ( 208, 208) Each matrix 0.22 Mb ( 136, 2, 52) Arrays for rho mixing 1.19 Mb ( 9720, 8) Initial potential from superposition of free atoms starting charge 43.99589, renormalised to 44.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 61.4 Mb Self-consistent Calculation iteration # 1 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 9.8 secs total energy = -374.87378169 Ry Harris-Foulkes estimate = -375.26020491 Ry estimated scf accuracy < 0.86719215 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.97E-03, avg # of iterations = 3.1 total cpu time spent up to now is 16.0 secs total energy = -375.03344139 Ry Harris-Foulkes estimate = -375.27989605 Ry estimated scf accuracy < 0.97444543 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.97E-03, avg # of iterations = 2.0 total cpu time spent up to now is 20.7 secs total energy = -375.09173795 Ry Harris-Foulkes estimate = -375.12088201 Ry estimated scf accuracy < 0.05872853 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 4.1 total cpu time spent up to now is 28.9 secs total energy = -375.11039326 Ry Harris-Foulkes estimate = -375.14559354 Ry estimated scf accuracy < 0.15706127 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 2.9 total cpu time spent up to now is 34.4 secs total energy = -375.12663450 Ry Harris-Foulkes estimate = -375.12695693 Ry estimated scf accuracy < 0.00158264 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-06, avg # of iterations = 4.4 total cpu time spent up to now is 43.0 secs total energy = -375.12600834 Ry Harris-Foulkes estimate = -375.12851454 Ry estimated scf accuracy < 0.00996189 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-06, avg # of iterations = 3.1 total cpu time spent up to now is 49.6 secs total energy = -375.12690925 Ry Harris-Foulkes estimate = -375.12696777 Ry estimated scf accuracy < 0.00015204 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.46E-07, avg # of iterations = 3.0 total cpu time spent up to now is 55.1 secs total energy = -375.12693678 Ry Harris-Foulkes estimate = -375.12695516 Ry estimated scf accuracy < 0.00007242 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 2.0 total cpu time spent up to now is 59.8 secs total energy = -375.12694488 Ry Harris-Foulkes estimate = -375.12694500 Ry estimated scf accuracy < 0.00000136 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.10E-09, avg # of iterations = 4.4 total cpu time spent up to now is 67.2 secs total energy = -375.12694613 Ry Harris-Foulkes estimate = -375.12694626 Ry estimated scf accuracy < 0.00000100 Ry iteration # 11 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-09, avg # of iterations = 1.0 total cpu time spent up to now is 71.5 secs total energy = -375.12694617 Ry Harris-Foulkes estimate = -375.12694618 Ry estimated scf accuracy < 0.00000041 Ry iteration # 12 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.23E-10, avg # of iterations = 1.0 total cpu time spent up to now is 75.7 secs total energy = -375.12694615 Ry Harris-Foulkes estimate = -375.12694618 Ry estimated scf accuracy < 0.00000017 Ry iteration # 13 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.93E-10, avg # of iterations = 2.9 total cpu time spent up to now is 81.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2671 PWs) bands (ev): -42.4066 -42.4066 -42.3795 -42.3795 -19.1098 -19.1098 -19.0097 -19.0097 -18.5654 -18.5654 -18.4390 -18.4390 -18.1352 -18.1352 -18.1348 -18.1348 7.5376 7.5376 9.5721 9.5721 9.6096 9.6096 9.7125 9.7125 9.7371 9.7371 11.4555 11.4555 11.7094 11.7094 11.9577 11.9577 12.2471 12.2471 12.4495 12.4495 12.4933 12.4933 13.0675 13.0675 14.0407 14.0407 14.6069 14.6069 14.7647 14.7647 15.1534 15.1534 15.3916 15.3916 16.6040 16.6040 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 0.9745 0.9745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1141 ( 2657 PWs) bands (ev): -42.4058 -42.4058 -42.3800 -42.3800 -19.1071 -19.1071 -19.0139 -19.0139 -18.5618 -18.5618 -18.4446 -18.4446 -18.1362 -18.1362 -18.1346 -18.1346 7.8312 7.8312 9.5843 9.5843 9.7109 9.7109 9.7900 9.7900 9.9065 9.9065 11.3891 11.3891 11.7496 11.7496 11.9479 11.9479 12.1768 12.1768 12.2204 12.2204 12.4915 12.4915 12.5919 12.5919 13.9430 13.9430 14.5245 14.5245 14.7056 14.7056 15.0208 15.0208 15.3284 15.3284 16.7286 16.7286 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2283 ( 2676 PWs) bands (ev): -42.4046 -42.4046 -42.3809 -42.3809 -19.1021 -19.1021 -19.0218 -19.0218 -18.5549 -18.5549 -18.4549 -18.4549 -18.1374 -18.1374 -18.1348 -18.1348 8.5921 8.5921 9.3757 9.3757 9.8897 9.8897 9.9967 9.9967 10.3598 10.3598 11.0018 11.0018 11.3073 11.3073 11.8174 11.8174 11.8900 11.8900 12.1409 12.1409 12.3161 12.3161 12.5374 12.5374 13.9100 13.9100 14.4322 14.4322 14.5888 14.5888 14.9945 14.9945 15.2029 15.2029 15.7761 15.7761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1223-0.0000 ( 2658 PWs) bands (ev): -42.4038 -42.4038 -42.3819 -42.3819 -19.1029 -19.1029 -19.0223 -19.0223 -18.5531 -18.5531 -18.4514 -18.4514 -18.1355 -18.1355 -18.1351 -18.1351 7.8801 7.8801 9.5405 9.5405 9.6250 9.6250 9.7134 9.7134 10.1609 10.1609 11.3247 11.3247 11.7931 11.7931 11.8244 11.8244 12.0378 12.0378 12.3234 12.3234 12.4972 12.4972 12.8455 12.8455 14.1450 14.1450 14.4792 14.4792 14.6512 14.6512 14.9718 14.9718 15.4836 15.4836 16.7667 16.7667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1223 0.1141 ( 2673 PWs) bands (ev): -42.4032 -42.4032 -42.3823 -42.3823 -19.1014 -19.1014 -19.0264 -19.0264 -18.5500 -18.5500 -18.4560 -18.4560 -18.1363 -18.1363 -18.1349 -18.1349 8.1595 8.1595 9.5668 9.5668 9.7824 9.7824 9.8130 9.8130 10.2544 10.2544 11.2255 11.2255 11.5252 11.5252 11.8634 11.8634 12.0641 12.0641 12.3332 12.3332 12.5185 12.5185 13.0165 13.0165 13.3981 13.3981 14.4012 14.4012 14.4786 14.4786 15.0173 15.0173 15.5583 15.5583 16.4296 16.4296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1223 0.2283 ( 2672 PWs) bands (ev): -42.4021 -42.4021 -42.3829 -42.3829 -19.0982 -19.0982 -19.0337 -19.0337 -18.5441 -18.5441 -18.4641 -18.4641 -18.1371 -18.1371 -18.1349 -18.1349 8.8588 8.8588 9.4752 9.4752 9.9902 9.9902 10.1106 10.1106 10.5250 10.5250 10.8272 10.8272 11.2165 11.2165 11.9285 11.9285 12.0568 12.0568 12.1228 12.1228 12.4253 12.4253 12.5574 12.5574 13.6616 13.6616 14.2570 14.2570 14.3019 14.3019 14.5851 14.5851 15.5719 15.5719 15.7684 15.7684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2446-0.0000 ( 2650 PWs) bands (ev): -42.3966 -42.3966 -42.3883 -42.3883 -19.0825 -19.0825 -19.0519 -19.0519 -18.5218 -18.5218 -18.4833 -18.4833 -18.1358 -18.1358 -18.1356 -18.1356 8.7499 8.7499 9.4440 9.4440 9.8343 9.8343 9.9532 9.9532 10.4676 10.4676 10.7164 10.7164 11.5200 11.5200 11.7993 11.7993 11.9918 11.9918 12.0928 12.0928 12.3962 12.3962 12.5324 12.5324 14.0145 14.0145 14.2500 14.2500 14.8870 14.8870 15.3253 15.3253 15.5416 15.5416 15.7028 15.7028 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 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2446 0.1141 ( 2665 PWs) bands (ev): -42.3963 -42.3963 -42.3884 -42.3884 -19.0834 -19.0834 -19.0550 -19.0550 -18.5205 -18.5205 -18.4850 -18.4850 -18.1361 -18.1361 -18.1356 -18.1356 8.9696 8.9696 9.5466 9.5466 9.9420 9.9420 10.0811 10.0811 10.5145 10.5145 10.6808 10.6808 11.3903 11.3903 11.9392 11.9392 12.0639 12.0639 12.1362 12.1362 12.4409 12.4409 12.5610 12.5610 13.7175 13.7175 14.1593 14.1593 14.4268 14.4268 14.9106 14.9106 15.5929 15.5929 15.7963 15.7963 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2446 0.2283 ( 2660 PWs) bands (ev): -42.3958 -42.3958 -42.3885 -42.3885 -19.0846 -19.0846 -19.0600 -19.0600 -18.5180 -18.5180 -18.4877 -18.4877 -18.1363 -18.1363 -18.1354 -18.1354 9.4070 9.4070 9.6213 9.6213 10.1387 10.1387 10.3525 10.3525 10.5844 10.5844 10.9925 10.9925 11.1911 11.1911 11.8880 11.8880 12.0868 12.0868 12.1364 12.1364 12.5314 12.5314 12.6213 12.6213 13.2800 13.2800 13.8222 13.8222 14.0649 14.0649 14.1478 14.1478 15.5606 15.5606 15.6390 15.6390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000-0.0000 ( 2684 PWs) bands (ev): -42.3992 -42.3992 -42.3723 -42.3723 -19.1112 -19.1112 -19.0143 -19.0143 -18.5589 -18.5589 -18.4333 -18.4333 -18.1868 -18.1868 -18.1858 -18.1858 7.8320 7.8320 9.7866 9.7866 9.8196 9.8196 9.8291 9.8291 9.9438 9.9438 11.4674 11.4674 11.5152 11.5152 11.6752 11.6752 12.0680 12.0680 12.2883 12.2883 12.4376 12.4376 13.2007 13.2007 14.0170 14.0170 14.7303 14.7303 14.8149 14.8149 15.0320 15.0320 15.3327 15.3327 16.5480 16.5480 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 0.9979 0.9979 0.4870 0.4870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.1141 ( 2663 PWs) bands (ev): -42.3985 -42.3985 -42.3728 -42.3728 -19.1083 -19.1083 -19.0182 -19.0182 -18.5550 -18.5550 -18.4387 -18.4387 -18.1873 -18.1873 -18.1857 -18.1857 8.1171 8.1171 9.8661 9.8661 9.9076 9.9076 9.9555 9.9555 9.9907 9.9907 11.3834 11.3834 11.5255 11.5255 11.6892 11.6892 12.0390 12.0390 12.0810 12.0810 12.2817 12.2817 12.6384 12.6384 14.1535 14.1535 14.7586 14.7586 14.8445 14.8445 14.9951 14.9951 15.2773 15.2773 16.4427 16.4427 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 0.9835 0.9835 0.0974 0.0974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.2283 ( 2657 PWs) bands (ev): -42.3973 -42.3973 -42.3737 -42.3737 -19.1031 -19.1031 -19.0254 -19.0254 -18.5478 -18.5478 -18.4486 -18.4486 -18.1881 -18.1881 -18.1858 -18.1858 8.8708 8.8708 9.6647 9.6647 10.0726 10.0726 10.1769 10.1769 10.4010 10.4010 10.9488 10.9488 11.2874 11.2874 11.6363 11.6363 11.7132 11.7132 11.9587 11.9587 11.9944 11.9944 12.3201 12.3201 14.3651 14.3651 14.6865 14.6865 14.9151 14.9151 15.0258 15.0258 15.1924 15.1924 15.9159 15.9159 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 0.9999 0.9999 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1223-0.0000 ( 2671 PWs) bands (ev): -42.3964 -42.3964 -42.3747 -42.3747 -19.1042 -19.1042 -19.0261 -19.0261 -18.5467 -18.5467 -18.4456 -18.4456 -18.1867 -18.1867 -18.1858 -18.1858 8.1636 8.1636 9.7290 9.7290 9.8551 9.8551 9.9291 9.9291 10.2707 10.2707 11.3060 11.3060 11.5448 11.5448 11.6617 11.6617 11.9107 11.9107 12.1540 12.1540 12.3323 12.3323 12.8222 12.8222 14.2782 14.2782 14.5686 14.5686 14.7289 14.7289 15.0952 15.0952 15.4776 15.4776 16.2909 16.2909 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 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1223 0.1141 ( 2671 PWs) bands (ev): -42.3958 -42.3958 -42.3751 -42.3751 -19.1025 -19.1025 -19.0300 -19.0300 -18.5434 -18.5434 -18.4500 -18.4500 -18.1871 -18.1871 -18.1856 -18.1856 8.4310 8.4310 9.8068 9.8068 9.9673 9.9673 10.0266 10.0266 10.3235 10.3235 11.1757 11.1757 11.5089 11.5089 11.5968 11.5968 11.7872 11.7872 12.1003 12.1003 12.2902 12.2902 13.0890 13.0890 13.5637 13.5637 14.6597 14.6597 14.6949 14.6949 15.0347 15.0347 15.5179 15.5179 16.2630 16.2630 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1223 0.2283 ( 2674 PWs) bands (ev): -42.3949 -42.3949 -42.3757 -42.3757 -19.0991 -19.0991 -19.0367 -19.0367 -18.5374 -18.5374 -18.4579 -18.4579 -18.1876 -18.1876 -18.1855 -18.1855 9.1181 9.1181 9.7585 9.7585 10.1715 10.1715 10.2504 10.2504 10.5325 10.5325 10.7970 10.7970 11.1503 11.1503 11.6575 11.6575 11.8037 11.8037 12.0638 12.0638 12.1459 12.1459 12.3907 12.3907 14.0074 14.0074 14.4989 14.4989 14.5789 14.5789 14.7736 14.7736 15.6150 15.6150 15.8970 15.8970 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 0.9520 0.9520 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2446-0.0000 ( 2666 PWs) bands (ev): -42.3894 -42.3894 -42.3811 -42.3811 -19.0840 -19.0840 -19.0543 -19.0543 -18.5155 -18.5155 -18.4773 -18.4773 -18.1866 -18.1866 -18.1859 -18.1859 9.0247 9.0247 9.7502 9.7502 9.9712 9.9712 10.1625 10.1625 10.5560 10.5560 10.7398 10.7398 11.4654 11.4654 11.5334 11.5334 11.7894 11.7894 11.9031 11.9031 12.1906 12.1906 12.3256 12.3256 14.2543 14.2543 14.4746 14.4746 15.1878 15.1878 15.2721 15.2721 15.5474 15.5474 15.7160 15.7160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2446 0.1141 ( 2666 PWs) bands (ev): -42.3891 -42.3891 -42.3812 -42.3812 -19.0846 -19.0846 -19.0571 -19.0571 -18.5142 -18.5142 -18.4788 -18.4788 -18.1865 -18.1865 -18.1856 -18.1856 9.2268 9.2268 9.8557 9.8557 10.0592 10.0592 10.2563 10.2563 10.5488 10.5488 10.7002 10.7002 11.3196 11.3196 11.5620 11.5620 11.8288 11.8288 12.0615 12.0615 12.2448 12.2448 12.4497 12.4497 13.8957 13.8957 14.3849 14.3849 14.6877 14.6877 14.9966 14.9966 15.6194 15.6194 15.8435 15.8435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2446 0.2283 ( 2672 PWs) bands (ev): -42.3887 -42.3887 -42.3814 -42.3814 -19.0855 -19.0855 -19.0618 -19.0618 -18.5117 -18.5117 -18.4817 -18.4817 -18.1863 -18.1863 -18.1853 -18.1853 9.6541 9.6541 9.9108 9.9108 10.2557 10.2557 10.3668 10.3668 10.6049 10.6049 10.8517 10.8517 11.1181 11.1181 11.5304 11.5304 11.9586 11.9586 12.1780 12.1780 12.2998 12.2998 12.5805 12.5805 13.3300 13.3300 13.9400 13.9400 14.4118 14.4118 14.5359 14.5359 15.6999 15.6999 15.7929 15.7929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000-0.0000 ( 2678 PWs) bands (ev): -42.3803 -42.3803 -42.3539 -42.3539 -19.1191 -19.1191 -19.0323 -19.0323 -18.5423 -18.5423 -18.4186 -18.4186 -18.3106 -18.3106 -18.3061 -18.3061 8.6391 8.6391 10.0230 10.0230 10.1263 10.1263 10.4048 10.4048 10.7111 10.7111 11.0163 11.0163 11.1112 11.1112 11.5845 11.5845 11.6905 11.6905 11.9129 11.9129 12.4222 12.4222 13.4666 13.4666 13.8359 13.8359 14.0837 14.0837 15.1655 15.1655 15.3763 15.3763 15.7809 15.7809 16.1615 16.1616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.1141 ( 2683 PWs) bands (ev): -42.3797 -42.3797 -42.3544 -42.3544 -19.1161 -19.1161 -19.0356 -19.0356 -18.5381 -18.5381 -18.4237 -18.4237 -18.3103 -18.3103 -18.3065 -18.3065 8.8778 8.8778 10.1285 10.1285 10.1827 10.1827 10.4752 10.4752 10.7284 10.7284 10.9771 10.9771 11.1137 11.1137 11.4467 11.4467 11.6664 11.6664 11.9265 11.9265 12.0571 12.0571 12.7006 12.7006 14.3837 14.3837 14.4612 14.4612 15.1620 15.1620 15.3629 15.3629 15.7553 15.7553 16.0089 16.0089 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.2283 ( 2661 PWs) bands (ev): -42.3787 -42.3787 -42.3553 -42.3553 -19.1105 -19.1105 -19.0414 -19.0414 -18.5302 -18.5302 -18.4329 -18.4329 -18.3095 -18.3095 -18.3071 -18.3071 9.5290 9.5290 10.1721 10.1721 10.4183 10.4183 10.5909 10.5909 10.6551 10.6551 10.8714 10.8714 11.0957 11.0957 11.2337 11.2337 11.4256 11.4256 11.6286 11.6286 11.8292 11.8292 12.0596 12.0596 14.8730 14.8730 15.0771 15.0771 15.1604 15.1604 15.3120 15.3120 15.7645 15.7645 15.9371 15.9371 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 0.0131 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1223-0.0000 ( 2683 PWs) bands (ev): -42.3777 -42.3777 -42.3564 -42.3564 -19.1121 -19.1121 -19.0422 -19.0422 -18.5307 -18.5307 -18.4315 -18.4315 -18.3088 -18.3088 -18.3055 -18.3055 8.9143 8.9143 10.0624 10.0624 10.2753 10.2753 10.4956 10.4956 10.7645 10.7645 10.9779 10.9779 11.1447 11.1447 11.4380 11.4380 11.6260 11.6260 11.8162 11.8162 12.2488 12.2488 12.7155 12.7155 14.1856 14.1856 14.5003 14.5003 15.1723 15.1723 15.3451 15.3451 15.8089 15.8089 16.0391 16.0391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1223 0.1141 ( 2676 PWs) bands (ev): -42.3772 -42.3772 -42.3568 -42.3568 -19.1101 -19.1101 -19.0452 -19.0452 -18.5272 -18.5272 -18.4357 -18.4357 -18.3083 -18.3083 -18.3051 -18.3051 9.1121 9.1121 10.1483 10.1483 10.2882 10.2882 10.5828 10.5828 10.7642 10.7642 10.9228 10.9228 11.1583 11.1583 11.3378 11.3378 11.5410 11.5410 11.7642 11.7642 11.9492 11.9492 13.1036 13.1036 13.7350 13.7350 14.8273 14.8273 15.1730 15.1730 15.3351 15.3351 15.7140 15.7140 16.0071 16.0071 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 0.2765 0.2765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1223 0.2283 ( 2670 PWs) bands (ev): -42.3764 -42.3764 -42.3575 -42.3575 -19.1062 -19.1062 -19.0505 -19.0505 -18.5210 -18.5210 -18.4432 -18.4432 -18.3074 -18.3074 -18.3048 -18.3048 9.6357 9.6357 10.1952 10.1952 10.3746 10.3746 10.5696 10.5696 10.6923 10.6923 10.8919 10.8919 11.0599 11.0599 11.2438 11.2438 11.4609 11.4609 11.6885 11.6885 11.9026 11.9026 12.4485 12.4485 14.3126 14.3126 14.9398 14.9398 15.1300 15.1300 15.3417 15.3417 15.7784 15.7784 16.0028 16.0028 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2446-0.0000 ( 2680 PWs) bands (ev): -42.3710 -42.3710 -42.3628 -42.3628 -19.0928 -19.0928 -19.0662 -19.0662 -18.5007 -18.5007 -18.4633 -18.4633 -18.3062 -18.3062 -18.3042 -18.3042 9.6563 9.6563 10.2469 10.2469 10.3971 10.3971 10.6693 10.6693 10.7348 10.7348 10.9363 10.9363 11.0960 11.0960 11.2904 11.2904 11.4302 11.4302 11.5571 11.5571 11.8539 11.8539 12.0361 12.0361 14.6067 14.6067 14.7866 14.7866 15.3612 15.3612 15.3991 15.3991 15.6720 15.6720 15.9387 15.9387 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 0.8838 0.8838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2446 0.1141 ( 2682 PWs) bands (ev): -42.3708 -42.3708 -42.3630 -42.3630 -19.0928 -19.0928 -19.0682 -19.0682 -18.4995 -18.4995 -18.4651 -18.4651 -18.3053 -18.3053 -18.3033 -18.3033 9.7254 9.7254 10.2552 10.2552 10.3482 10.3482 10.5362 10.5362 10.8002 10.8002 10.9324 10.9324 11.1272 11.1272 11.2441 11.2441 11.4000 11.4000 11.6220 11.6220 11.9802 11.9802 12.5018 12.5018 14.1498 14.1498 14.6748 14.6748 15.2448 15.2448 15.4404 15.4404 15.5689 15.5689 15.9514 15.9514 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2446 0.2283 ( 2682 PWs) bands (ev): -42.3704 -42.3704 -42.3632 -42.3632 -19.0928 -19.0928 -19.0716 -19.0716 -18.4974 -18.4974 -18.4681 -18.4681 -18.3038 -18.3038 -18.3019 -18.3019 9.9226 9.9226 10.1987 10.1987 10.2897 10.2897 10.3445 10.3445 10.8794 10.8794 10.9728 10.9728 11.0705 11.0705 11.2907 11.2907 11.4583 11.4583 11.6212 11.6212 12.4101 12.4101 13.2593 13.2593 13.3827 13.3827 14.2167 14.2167 15.1255 15.1255 15.3234 15.3234 15.8986 15.8986 16.1788 16.1788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 2676 PWs) bands (ev): -42.3588 -42.3588 -42.3330 -42.3330 -19.1388 -19.1388 -19.0686 -19.0686 -18.5237 -18.5237 -18.4373 -18.4373 -18.4239 -18.4239 -18.4017 -18.4017 9.6843 9.6843 10.1817 10.1817 10.3945 10.3945 10.5051 10.5051 10.6903 10.6903 11.0106 11.0106 11.2413 11.2413 11.3872 11.3872 11.7555 11.7555 12.2696 12.2696 12.3987 12.3987 13.5411 13.5411 13.6595 13.6595 13.7549 13.7549 14.9221 14.9221 15.5055 15.5055 15.6690 15.6690 15.9965 15.9965 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1141 ( 2673 PWs) bands (ev): -42.3583 -42.3583 -42.3335 -42.3335 -19.1357 -19.1357 -19.0708 -19.0708 -18.5190 -18.5190 -18.4364 -18.4364 -18.4246 -18.4246 -18.4059 -18.4059 9.7709 9.7709 10.1878 10.1878 10.2921 10.2921 10.5119 10.5119 10.7273 10.7273 10.8457 10.8457 11.2642 11.2642 11.5830 11.5830 11.7098 11.7098 12.0038 12.0038 12.2517 12.2517 12.8966 12.8966 13.9989 13.9989 14.5903 14.5903 14.9954 14.9954 15.6088 15.6088 15.6235 15.6235 16.0494 16.0494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2283 ( 2668 PWs) bands (ev): -42.3575 -42.3575 -42.3343 -42.3343 -19.1303 -19.1303 -19.0746 -19.0746 -18.5107 -18.5107 -18.4349 -18.4349 -18.4260 -18.4260 -18.4133 -18.4133 9.9583 9.9583 10.1598 10.1598 10.2612 10.2612 10.4277 10.4277 10.7011 10.7011 10.9443 10.9443 11.2127 11.2127 11.3976 11.3976 11.6022 11.6022 11.7808 11.7808 12.0500 12.0500 12.6481 12.6481 14.5700 14.5700 15.1173 15.1173 15.4059 15.4059 15.4753 15.4753 15.8462 15.8462 16.3759 16.3759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1223-0.0000 ( 2682 PWs) bands (ev): -42.3564 -42.3564 -42.3355 -42.3355 -19.1322 -19.1322 -19.0756 -19.0756 -18.5150 -18.5150 -18.4451 -18.4451 -18.4212 -18.4212 -18.4025 -18.4025 9.7875 9.7875 10.1835 10.1835 10.4370 10.4370 10.5236 10.5236 10.7098 10.7098 10.8795 10.8795 11.2078 11.2078 11.4875 11.4875 11.8050 11.8050 12.1406 12.1406 12.3585 12.3585 12.7668 12.7668 13.7121 13.7121 14.5311 14.5311 14.9971 14.9971 15.4953 15.4953 15.8085 15.8085 16.0896 16.0896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1223 0.1141 ( 2684 PWs) bands (ev): -42.3560 -42.3560 -42.3359 -42.3359 -19.1300 -19.1300 -19.0775 -19.0775 -18.5120 -18.5120 -18.4467 -18.4467 -18.4212 -18.4212 -18.4026 -18.4026 9.7695 9.7695 10.0837 10.0837 10.3442 10.3442 10.5525 10.5525 10.7293 10.7293 10.9561 10.9561 11.1019 11.1019 11.3633 11.3633 11.8359 11.8359 12.0241 12.0241 12.2977 12.2977 13.1206 13.1206 13.7768 13.7768 14.8087 14.8087 15.0856 15.0856 15.4878 15.4878 15.9557 15.9557 16.0630 16.0630 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 0.6006 0.6006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1223 0.2283 ( 2675 PWs) bands (ev): -42.3553 -42.3553 -42.3366 -42.3366 -19.1259 -19.1259 -19.0810 -19.0810 -18.5068 -18.5068 -18.4502 -18.4502 -18.4198 -18.4198 -18.4036 -18.4036 9.8030 9.8030 9.9437 9.9437 10.2891 10.2891 10.4918 10.4918 10.6488 10.6488 10.8516 10.8516 11.0181 11.0181 11.5119 11.5119 11.6539 11.6539 12.0812 12.0812 12.3836 12.3836 12.8924 12.8924 14.5522 14.5522 15.1301 15.1301 15.2886 15.2886 15.6552 15.6552 15.9640 15.9640 16.3732 16.3732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2446-0.0000 ( 2682 PWs) bands (ev): -42.3499 -42.3499 -42.3420 -42.3420 -19.1149 -19.1149 -19.0933 -19.0933 -18.4929 -18.4929 -18.4661 -18.4661 -18.4141 -18.4141 -18.4061 -18.4061 10.0122 10.0122 10.1216 10.1216 10.5449 10.5449 10.6087 10.6087 10.8041 10.8041 10.9840 10.9840 11.1713 11.1713 11.3184 11.3184 11.5456 11.5456 11.6926 11.6926 12.2880 12.2880 12.4566 12.4566 14.2829 14.2829 14.8347 14.8347 15.2929 15.2929 15.6573 15.6573 15.8574 15.8574 16.0361 16.0361 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 0.1823 0.1823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2446 0.1141 ( 2685 PWs) bands (ev): -42.3498 -42.3498 -42.3421 -42.3421 -19.1144 -19.1144 -19.0944 -19.0944 -18.4935 -18.4935 -18.4691 -18.4691 -18.4114 -18.4114 -18.4029 -18.4029 9.8579 9.8579 9.9989 9.9989 10.3104 10.3104 10.5075 10.5075 10.8198 10.8198 10.8899 10.8899 11.0458 11.0458 11.3038 11.3038 11.6564 11.6564 12.1051 12.1051 12.5337 12.5337 12.8905 12.8905 14.2234 14.2234 14.8546 14.8546 15.3653 15.3653 15.7323 15.7323 15.9786 15.9786 16.0737 16.0737 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 0.0489 0.0489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2446 0.2283 ( 2688 PWs) bands (ev): -42.3496 -42.3496 -42.3424 -42.3424 -19.1135 -19.1135 -19.0964 -19.0964 -18.4941 -18.4941 -18.4736 -18.4736 -18.4065 -18.4065 -18.3987 -18.3987 9.7130 9.7130 9.8248 9.8248 10.0950 10.0950 10.2279 10.2279 10.7673 10.7673 10.8645 10.8645 10.9704 10.9704 11.2111 11.2111 12.0661 12.0661 12.2352 12.2352 13.0817 13.0817 13.4371 13.4371 14.3381 14.3381 14.7992 14.7992 15.6775 15.6775 15.9971 15.9971 16.0954 16.0954 16.3239 16.3239 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 0.7512 0.7512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000-0.0000 ( 2692 PWs) bands (ev): -42.3447 -42.3447 -42.3192 -42.3192 -19.1603 -19.1603 -19.1042 -19.1042 -18.5176 -18.5176 -18.5033 -18.5033 -18.4872 -18.4872 -18.3911 -18.3911 10.0563 10.0563 10.1825 10.1825 10.4046 10.4046 10.6245 10.6245 10.6883 10.6883 10.8980 10.8980 11.1074 11.1074 11.7709 11.7709 12.0315 12.0315 12.3740 12.3740 13.1733 13.1733 13.3226 13.3226 13.5352 13.5352 13.9885 13.9885 14.7167 14.7167 15.1100 15.1100 15.3869 15.3869 16.1613 16.1613 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.1141 ( 2671 PWs) bands (ev): -42.3443 -42.3443 -42.3197 -42.3197 -19.1574 -19.1574 -19.1053 -19.1053 -18.5154 -18.5154 -18.4993 -18.4993 -18.4875 -18.4875 -18.3950 -18.3950 9.9813 9.9813 10.1089 10.1089 10.3177 10.3177 10.5341 10.5341 10.6403 10.6403 10.7781 10.7781 11.0572 11.0572 11.7273 11.7273 11.9887 11.9887 12.5151 12.5151 12.6292 12.6292 13.7378 13.7378 13.8343 13.8343 14.4675 14.4675 14.8534 14.8534 15.3477 15.3477 15.3823 15.3823 16.3564 16.3564 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 0.0533 0.0533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.2283 ( 2674 PWs) bands (ev): -42.3436 -42.3436 -42.3206 -42.3206 -19.1523 -19.1523 -19.1077 -19.1077 -18.5125 -18.5125 -18.4913 -18.4913 -18.4884 -18.4884 -18.4025 -18.4025 9.8073 9.8073 10.0573 10.0573 10.0966 10.0966 10.3281 10.3281 10.6730 10.6730 10.9222 10.9222 11.0453 11.0453 11.3922 11.3922 11.7763 11.7763 11.9976 11.9976 13.3094 13.3094 13.9943 13.9943 14.3576 14.3576 15.0718 15.0718 15.0980 15.0980 15.2370 15.2370 15.4530 15.4530 16.9315 16.9315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1223-0.0000 ( 2687 PWs) bands (ev): -42.3424 -42.3424 -42.3218 -42.3218 -19.1543 -19.1543 -19.1088 -19.1088 -18.5186 -18.5186 -18.5086 -18.5086 -18.4707 -18.4707 -18.3974 -18.3974 9.9403 9.9403 10.2185 10.2185 10.3249 10.3249 10.6469 10.6469 10.7085 10.7085 10.7597 10.7597 11.0173 11.0173 11.5543 11.5543 12.3953 12.3953 12.4253 12.4253 12.7249 12.7249 13.4173 13.4173 13.6674 13.6674 14.3262 14.3262 14.8920 14.8920 15.0976 15.0976 15.6094 15.6094 16.4318 16.4318 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 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1223 0.1141 ( 2687 PWs) bands (ev): -42.3421 -42.3421 -42.3222 -42.3222 -19.1520 -19.1520 -19.1099 -19.1099 -18.5190 -18.5190 -18.5072 -18.5072 -18.4675 -18.4675 -18.3994 -18.3994 9.7975 9.7975 10.0427 10.0427 10.2431 10.2431 10.4982 10.4982 10.6400 10.6400 10.8574 10.8574 11.0642 11.0642 11.3530 11.3530 11.8970 11.8970 12.7069 12.7069 13.1733 13.1733 13.7036 13.7036 13.9098 13.9098 14.5739 14.5739 15.0566 15.0566 15.1998 15.1998 15.9306 15.9306 16.3841 16.3841 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1223 0.2283 ( 2678 PWs) bands (ev): -42.3415 -42.3415 -42.3229 -42.3229 -19.1480 -19.1480 -19.1120 -19.1120 -18.5185 -18.5185 -18.5066 -18.5066 -18.4608 -18.4608 -18.4034 -18.4034 9.6096 9.6096 9.7973 9.7973 10.1507 10.1507 10.4030 10.4030 10.5210 10.5210 10.6927 10.6927 10.9389 10.9389 11.4972 11.4972 11.8149 11.8149 12.3348 12.3348 13.8307 13.8307 14.1024 14.1024 14.6946 14.6946 14.9919 14.9919 15.1908 15.1908 15.4413 15.4413 15.7881 15.7881 16.6499 16.6499 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2446-0.0000 ( 2688 PWs) bands (ev): -42.3362 -42.3362 -42.3283 -42.3283 -19.1391 -19.1391 -19.1217 -19.1217 -18.5176 -18.5176 -18.5133 -18.5133 -18.4425 -18.4425 -18.4156 -18.4156 9.8286 9.8286 9.9675 9.9675 10.4385 10.4385 10.6478 10.6478 10.7000 10.7000 10.8240 10.8240 11.1281 11.1281 11.4668 11.4668 11.6775 11.6775 11.7860 11.7860 13.5462 13.5462 13.7922 13.7922 14.0683 14.0683 14.6235 14.6235 15.0214 15.0214 15.4142 15.4142 15.4962 15.4962 16.0746 16.0746 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2446 0.1141 ( 2696 PWs) bands (ev): -42.3361 -42.3361 -42.3285 -42.3285 -19.1383 -19.1383 -19.1222 -19.1222 -18.5198 -18.5198 -18.5144 -18.5144 -18.4381 -18.4381 -18.4136 -18.4136 9.6542 9.6542 9.8152 9.8152 10.2611 10.2611 10.4479 10.4479 10.6271 10.6271 10.7749 10.7749 10.8862 10.8862 11.2880 11.2880 11.8471 11.8471 12.4619 12.4619 13.9299 13.9299 14.0899 14.0899 14.2920 14.2920 14.8679 14.8679 15.1052 15.1052 15.5440 15.5440 15.7453 15.7453 16.1237 16.1237 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 0.0190 0.0190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2446 0.2283 ( 2684 PWs) bands (ev): -42.3359 -42.3359 -42.3288 -42.3288 -19.1368 -19.1368 -19.1231 -19.1231 -18.5222 -18.5222 -18.5166 -18.5166 -18.4309 -18.4309 -18.4108 -18.4108 9.4332 9.4332 9.5893 9.5893 9.9859 9.9859 10.2029 10.2029 10.5451 10.5451 10.6484 10.6484 10.7520 10.7520 11.1153 11.1153 12.4161 12.4161 12.7266 12.7266 14.3710 14.3710 14.5049 14.5049 14.9513 14.9513 15.4055 15.4055 15.6091 15.6091 15.9208 15.9208 16.0721 16.0721 16.3634 16.3634 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 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 14.8142 ev ! total energy = -375.12694619 Ry Harris-Foulkes estimate = -375.12694618 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -60.78690340 Ry hartree contribution = 62.67635619 Ry xc contribution = -80.32994482 Ry ewald contribution = -296.68621977 Ry smearing contrib. (-TS) = -0.00023439 Ry convergence has been achieved in 13 iterations Writing output data file TiPd.save init_run : 2.73s CPU 2.88s WALL ( 1 calls) electrons : 76.04s CPU 76.69s WALL ( 1 calls) Called by init_run: wfcinit : 2.13s CPU 2.21s WALL ( 1 calls) potinit : 0.07s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 62.60s CPU 63.05s WALL ( 13 calls) sum_band : 10.43s CPU 10.52s WALL ( 13 calls) v_of_rho : 0.13s CPU 0.14s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.12s CPU 0.13s WALL ( 14 calls) newd : 2.91s CPU 2.92s WALL ( 14 calls) mix_rho : 0.08s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.11s WALL ( 1215 calls) cegterg : 60.03s CPU 60.44s WALL ( 585 calls) Called by sum_band: sum_band:bec : 0.98s CPU 1.19s WALL ( 585 calls) addusdens : 1.21s CPU 1.21s WALL ( 13 calls) Called by *egterg: h_psi : 40.48s CPU 41.61s WALL ( 2248 calls) s_psi : 4.18s CPU 4.20s WALL ( 2248 calls) g_psi : 0.07s CPU 0.07s WALL ( 1618 calls) cdiaghg : 11.61s CPU 11.76s WALL ( 2203 calls) cegterg:over : 1.77s CPU 1.50s WALL ( 1618 calls) cegterg:upda : 0.43s CPU 0.56s WALL ( 1618 calls) cegterg:last : 0.21s CPU 0.26s WALL ( 596 calls) Called by h_psi: h_psi:vloc : 36.45s CPU 37.20s WALL ( 2248 calls) h_psi:vnl : 4.02s CPU 4.36s WALL ( 2248 calls) add_vuspsi : 2.13s CPU 2.61s WALL ( 2248 calls) General routines calbec : 2.60s CPU 2.27s WALL ( 2833 calls) fft : 0.28s CPU 0.32s WALL ( 418 calls) ffts : 0.06s CPU 0.02s WALL ( 108 calls) fftw : 41.74s CPU 41.26s WALL ( 396032 calls) interpolate : 0.11s CPU 0.10s WALL ( 108 calls) Parallel routines fft_scatter : 33.55s CPU 27.99s WALL ( 396558 calls) PWSCF : 1m22.34s CPU 1m24.67s WALL This run was terminated on: 15:27:54 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=