Program PWSCF v.5.1.1 starts on 28Aug2015 at 2:48:21 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 64 23 6 2361 500 77 Max 65 24 7 2364 524 83 Sum 3091 1111 313 113395 24357 3839 bravais-lattice index = 14 lattice parameter (alat) = 8.8152 a.u. unit-cell volume = 484.3686 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 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)= 8.815162 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Sn read from file: /home/autes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 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 atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Ti 12.00 47.86700 Ti( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 113395 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 24357 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 132, 60) NL pseudopotentials 0.14 Mb ( 66, 136) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2362) G-vector shells 0.00 Mb ( 641) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.48 Mb ( 132, 240) Each subspace H/S matrix 0.88 Mb ( 240, 240) Each matrix 0.25 Mb ( 136, 2, 60) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 49.99446, renormalised to 50.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 44.4 secs per-process dynamical memory: 43.9 Mb Self-consistent Calculation iteration # 1 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 2.9 total cpu time spent up to now is 69.0 secs total energy = -522.14136441 Ry Harris-Foulkes estimate = -522.20873012 Ry estimated scf accuracy < 0.16250369 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.25E-04, avg # of iterations = 4.4 total cpu time spent up to now is 84.6 secs total energy = -522.13808385 Ry Harris-Foulkes estimate = -522.21339889 Ry estimated scf accuracy < 0.40015583 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.25E-04, avg # of iterations = 3.6 total cpu time spent up to now is 100.5 secs total energy = -522.16843290 Ry Harris-Foulkes estimate = -522.17519286 Ry estimated scf accuracy < 0.02103174 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.21E-05, avg # of iterations = 2.6 total cpu time spent up to now is 114.5 secs total energy = -522.17067424 Ry Harris-Foulkes estimate = -522.17124992 Ry estimated scf accuracy < 0.00332535 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.65E-06, avg # of iterations = 4.9 total cpu time spent up to now is 132.3 secs total energy = -522.17114864 Ry Harris-Foulkes estimate = -522.17148596 Ry estimated scf accuracy < 0.00260492 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.21E-06, avg # of iterations = 3.4 total cpu time spent up to now is 146.0 secs total energy = -522.17135866 Ry Harris-Foulkes estimate = -522.17136209 Ry estimated scf accuracy < 0.00003729 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.46E-08, avg # of iterations = 6.0 total cpu time spent up to now is 166.7 secs total energy = -522.17133071 Ry Harris-Foulkes estimate = -522.17139978 Ry estimated scf accuracy < 0.00021463 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.46E-08, avg # of iterations = 5.0 total cpu time spent up to now is 186.3 secs total energy = -522.17135047 Ry Harris-Foulkes estimate = -522.17143415 Ry estimated scf accuracy < 0.00067943 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.46E-08, avg # of iterations = 4.7 total cpu time spent up to now is 203.8 secs total energy = -522.17138821 Ry Harris-Foulkes estimate = -522.17138807 Ry estimated scf accuracy < 0.00000376 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.51E-09, avg # of iterations = 1.7 total cpu time spent up to now is 216.5 secs total energy = -522.17138808 Ry Harris-Foulkes estimate = -522.17138830 Ry estimated scf accuracy < 0.00000281 Ry iteration # 11 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.62E-09, avg # of iterations = 3.5 total cpu time spent up to now is 230.9 secs total energy = -522.17138834 Ry Harris-Foulkes estimate = -522.17138831 Ry estimated scf accuracy < 0.00000009 Ry iteration # 12 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.81E-10, avg # of iterations = 5.8 total cpu time spent up to now is 251.5 secs total energy = -522.17138840 Ry Harris-Foulkes estimate = -522.17138845 Ry estimated scf accuracy < 0.00000072 Ry iteration # 13 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.81E-10, avg # of iterations = 3.4 total cpu time spent up to now is 266.5 secs total energy = -522.17138845 Ry Harris-Foulkes estimate = -522.17138844 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-11, avg # of iterations = 4.4 total cpu time spent up to now is 283.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3119 PWs) bands (ev): -42.6172 -42.6172 -42.5782 -42.5782 -42.1917 -42.1917 -19.3683 -19.3683 -19.3344 -19.3344 -18.8938 -18.8938 -18.7193 -18.7193 -18.7193 -18.7193 -18.6845 -18.6845 -18.6845 -18.6845 -18.2364 -18.2364 -18.2364 -18.2364 -7.4997 -7.4997 -7.4997 -7.4997 -6.4867 -6.4867 -6.4613 -6.4613 -6.4613 -6.4613 4.7577 4.7577 11.4788 11.4788 11.7338 11.7338 11.7338 11.7338 12.5324 12.5324 12.5324 12.5324 14.0294 14.0294 14.0386 14.0386 14.0386 14.0386 16.1098 16.1098 16.1797 16.1797 16.1797 16.1797 16.2068 16.2068 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 0.9656 0.9656 0.9347 0.9347 0.9347 0.9347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 3077 PWs) bands (ev): -42.6142 -42.6142 -42.5795 -42.5795 -42.1934 -42.1934 -19.3677 -19.3677 -19.3325 -19.3325 -18.9204 -18.9204 -18.7268 -18.7268 -18.7076 -18.7076 -18.6802 -18.6802 -18.6647 -18.6647 -18.2440 -18.2440 -18.2328 -18.2328 -7.5000 -7.5000 -7.4993 -7.4993 -6.4872 -6.4872 -6.4611 -6.4611 -6.4604 -6.4604 4.9534 4.9534 11.1615 11.1615 11.5323 11.5323 11.6572 11.6572 12.7667 12.7667 12.7782 12.7782 13.8720 13.8720 13.9772 13.9772 13.9837 13.9837 15.7091 15.7091 15.9218 15.9218 15.9241 15.9241 16.6604 16.6604 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 0.9992 0.9992 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 3040 PWs) bands (ev): -42.6066 -42.6066 -42.5832 -42.5832 -42.1972 -42.1972 -19.3645 -19.3645 -19.3289 -19.3289 -18.9686 -18.9686 -18.7399 -18.7399 -18.6892 -18.6892 -18.6747 -18.6747 -18.6284 -18.6284 -18.2598 -18.2598 -18.2248 -18.2248 -7.5009 -7.5009 -7.4986 -7.4986 -6.4883 -6.4883 -6.4608 -6.4608 -6.4589 -6.4589 5.4750 5.4750 10.2306 10.2306 11.4346 11.4346 11.5876 11.5876 13.2426 13.2426 13.2583 13.2583 13.5452 13.5452 13.8905 13.8905 13.8960 13.8960 15.1896 15.1896 15.4305 15.4305 15.4397 15.4397 16.6690 16.6690 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 k = 0.0000 0.0000 0.5249 ( 3064 PWs) bands (ev): -42.5977 -42.5977 -42.5891 -42.5891 -42.2004 -42.2004 -19.3610 -19.3610 -19.3253 -19.3253 -19.0029 -19.0029 -18.7486 -18.7486 -18.6750 -18.6750 -18.6723 -18.6723 -18.6077 -18.6077 -18.2710 -18.2710 -18.2188 -18.2188 -7.5020 -7.5020 -7.4983 -7.4983 -6.4894 -6.4894 -6.4608 -6.4608 -6.4580 -6.4580 6.0483 6.0483 9.3624 9.3624 11.4149 11.4149 11.5786 11.5786 13.5080 13.5080 13.6021 13.6021 13.6126 13.6126 13.9041 13.9041 13.9066 13.9066 14.7471 14.7471 15.0462 15.0462 15.0565 15.0565 16.4813 16.4813 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 k = 0.0000 0.1650-0.0583 ( 3077 PWs) bands (ev): -42.6142 -42.6142 -42.5795 -42.5795 -42.1934 -42.1934 -19.3677 -19.3677 -19.3325 -19.3325 -18.9204 -18.9204 -18.7268 -18.7268 -18.7076 -18.7076 -18.6802 -18.6802 -18.6647 -18.6647 -18.2440 -18.2440 -18.2328 -18.2328 -7.5000 -7.5000 -7.4993 -7.4993 -6.4872 -6.4872 -6.4611 -6.4611 -6.4604 -6.4604 4.9534 4.9534 11.1615 11.1615 11.5323 11.5323 11.6572 11.6572 12.7667 12.7667 12.7782 12.7782 13.8720 13.8720 13.9772 13.9772 13.9837 13.9837 15.7091 15.7091 15.9218 15.9218 15.9241 15.9241 16.6604 16.6604 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 0.9992 0.9992 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 3051 PWs) bands (ev): -42.6133 -42.6133 -42.5798 -42.5798 -42.1939 -42.1939 -19.3681 -19.3681 -19.3316 -19.3316 -18.9296 -18.9296 -18.7178 -18.7178 -18.7110 -18.7110 -18.6755 -18.6755 -18.6647 -18.6647 -18.2423 -18.2423 -18.2356 -18.2356 -7.5001 -7.5001 -7.4991 -7.4991 -6.4872 -6.4872 -6.4609 -6.4609 -6.4604 -6.4604 5.0166 5.0166 10.8821 10.8821 11.6822 11.6822 11.8425 11.8425 12.6858 12.6858 12.8085 12.8085 13.6624 13.6624 14.0384 14.0384 14.0414 14.0414 15.6961 15.6961 15.7347 15.7347 15.9237 15.9237 16.5958 16.5958 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 0.9357 0.9357 0.9207 0.9207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 3049 PWs) bands (ev): -42.6075 -42.6075 -42.5825 -42.5825 -42.1971 -42.1971 -19.3668 -19.3668 -19.3289 -19.3289 -18.9697 -18.9697 -18.7240 -18.7240 -18.7029 -18.7029 -18.6633 -18.6633 -18.6391 -18.6391 -18.2540 -18.2540 -18.2301 -18.2301 -7.5010 -7.5010 -7.4989 -7.4989 -6.4883 -6.4883 -6.4608 -6.4608 -6.4596 -6.4596 5.4238 5.4238 10.3130 10.3130 11.5509 11.5509 11.7962 11.7962 13.0279 13.0279 13.0737 13.0737 13.3552 13.3552 13.9658 13.9658 14.0274 14.0274 15.2155 15.2155 15.3167 15.3167 15.7517 15.7517 16.4288 16.4288 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 0.9997 0.9997 0.9702 0.9702 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 3070 PWs) bands (ev): -42.5995 -42.5995 -42.5872 -42.5872 -42.2006 -42.2006 -19.3612 -19.3612 -19.3283 -19.3283 -19.0057 -19.0057 -18.7397 -18.7397 -18.6828 -18.6828 -18.6638 -18.6638 -18.6118 -18.6118 -18.2650 -18.2650 -18.2241 -18.2241 -7.5019 -7.5019 -7.4989 -7.4989 -6.4895 -6.4895 -6.4609 -6.4609 -6.4588 -6.4588 5.9853 5.9853 9.6724 9.6724 11.2392 11.2392 11.6972 11.6972 13.1084 13.1084 13.4260 13.4260 13.5681 13.5681 13.9915 13.9915 14.0928 14.0928 14.8175 14.8175 14.9329 14.9329 15.3861 15.3861 16.4120 16.4120 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 0.9978 0.9978 0.2103 0.2103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 3072 PWs) bands (ev): -42.5944 -42.5944 -42.5912 -42.5912 -42.2017 -42.2017 -19.3574 -19.3574 -19.3295 -19.3295 -19.0156 -19.0156 -18.7453 -18.7453 -18.6770 -18.6770 -18.6641 -18.6641 -18.6043 -18.6043 -18.2679 -18.2679 -18.2222 -18.2222 -7.5022 -7.5022 -7.4988 -7.4988 -6.4899 -6.4899 -6.4609 -6.4609 -6.4584 -6.4584 6.2130 6.2130 9.4173 9.4173 11.1749 11.1749 11.5767 11.5767 13.0959 13.0959 13.5901 13.5901 13.7028 13.7028 14.0459 14.0459 14.2332 14.2332 14.7745 14.7745 14.8920 14.8920 14.9173 14.9173 16.2315 16.2315 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 0.8933 0.8933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 3059 PWs) bands (ev): -42.6021 -42.6021 -42.5856 -42.5856 -42.1995 -42.1995 -19.3610 -19.3610 -19.3300 -19.3300 -18.9936 -18.9936 -18.7371 -18.7371 -18.6983 -18.6983 -18.6543 -18.6543 -18.6193 -18.6193 -18.2626 -18.2626 -18.2251 -18.2251 -7.5015 -7.5015 -7.4989 -7.4989 -6.4891 -6.4891 -6.4609 -6.4609 -6.4588 -6.4588 5.8025 5.8025 9.9321 9.9321 11.3402 11.3402 11.5044 11.5044 13.0277 13.0277 13.5956 13.5956 13.6148 13.6148 13.7227 13.7227 14.1681 14.1681 14.7454 14.7454 15.2864 15.2864 15.3047 15.3047 16.2977 16.2977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 3060 PWs) bands (ev): -42.6098 -42.6098 -42.5815 -42.5815 -42.1958 -42.1958 -19.3662 -19.3662 -19.3307 -19.3307 -18.9526 -18.9526 -18.7220 -18.7220 -18.7161 -18.7161 -18.6568 -18.6568 -18.6520 -18.6520 -18.2519 -18.2519 -18.2300 -18.2300 -7.5006 -7.5006 -7.4991 -7.4991 -6.4879 -6.4879 -6.4610 -6.4610 -6.4597 -6.4597 5.2565 5.2565 10.6294 10.6294 11.4204 11.4204 11.7316 11.7316 12.8290 12.8290 13.1655 13.1655 13.6059 13.6059 13.8279 13.8279 14.0737 14.0737 15.2692 15.2692 15.5773 15.5773 15.7226 15.7226 16.5088 16.5088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5197 0.5197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 3040 PWs) bands (ev): -42.6066 -42.6066 -42.5832 -42.5832 -42.1972 -42.1972 -19.3645 -19.3645 -19.3289 -19.3289 -18.9686 -18.9686 -18.7399 -18.7399 -18.6892 -18.6892 -18.6747 -18.6747 -18.6284 -18.6284 -18.2598 -18.2598 -18.2248 -18.2248 -7.5009 -7.5009 -7.4986 -7.4986 -6.4883 -6.4883 -6.4608 -6.4608 -6.4589 -6.4589 5.4750 5.4750 10.2306 10.2306 11.4346 11.4346 11.5876 11.5876 13.2426 13.2426 13.2583 13.2583 13.5452 13.5452 13.8905 13.8905 13.8960 13.8960 15.1896 15.1896 15.4305 15.4305 15.4397 15.4397 16.6690 16.6690 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 k = 0.0000 0.3299 0.0583 ( 3049 PWs) bands (ev): -42.6075 -42.6075 -42.5825 -42.5825 -42.1971 -42.1971 -19.3668 -19.3668 -19.3289 -19.3289 -18.9697 -18.9697 -18.7240 -18.7240 -18.7029 -18.7029 -18.6633 -18.6633 -18.6391 -18.6391 -18.2540 -18.2540 -18.2301 -18.2301 -7.5010 -7.5010 -7.4989 -7.4989 -6.4883 -6.4883 -6.4608 -6.4608 -6.4596 -6.4596 5.4238 5.4238 10.3130 10.3130 11.5509 11.5509 11.7962 11.7962 13.0279 13.0279 13.0737 13.0737 13.3552 13.3552 13.9658 13.9658 14.0274 14.0274 15.2155 15.2155 15.3167 15.3167 15.7517 15.7517 16.4288 16.4288 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 0.9997 0.9997 0.9702 0.9702 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 3078 PWs) bands (ev): -42.6044 -42.6044 -42.5836 -42.5836 -42.1992 -42.1992 -19.3706 -19.3706 -19.3253 -19.3253 -18.9969 -18.9969 -18.7030 -18.7030 -18.6996 -18.6996 -18.6637 -18.6637 -18.6347 -18.6347 -18.2531 -18.2531 -18.2341 -18.2341 -7.5019 -7.5019 -7.4993 -7.4993 -6.4893 -6.4893 -6.4607 -6.4607 -6.4602 -6.4602 5.6771 5.6771 9.9569 9.9569 11.9200 11.9200 12.1057 12.1057 12.8224 12.8224 12.8413 12.8413 13.1123 13.1123 14.0308 14.0308 14.0344 14.0344 15.1231 15.1231 15.1566 15.1566 15.8448 15.8448 16.0333 16.0333 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 0.9621 0.9621 0.9512 0.9512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 3071 PWs) bands (ev): -42.5990 -42.5990 -42.5863 -42.5863 -42.2020 -42.2020 -19.3680 -19.3680 -19.3246 -19.3246 -19.0251 -19.0251 -18.7161 -18.7161 -18.6823 -18.6823 -18.6592 -18.6592 -18.6173 -18.6173 -18.2579 -18.2579 -18.2320 -18.2320 -7.5024 -7.5024 -7.4996 -7.4996 -6.4902 -6.4902 -6.4608 -6.4608 -6.4599 -6.4599 6.0990 6.0990 9.7285 9.7285 11.4432 11.4432 12.0270 12.0270 12.5996 12.5996 13.1037 13.1037 13.4213 13.4213 14.0152 14.0152 14.1109 14.1109 14.8640 14.8640 14.9236 14.9236 15.7972 15.7972 15.9004 15.9004 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 0.9876 0.9876 0.0658 0.0658 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 3076 PWs) bands (ev): -42.5935 -42.5935 -42.5904 -42.5904 -42.2034 -42.2034 -19.3576 -19.3576 -19.3322 -19.3322 -19.0346 -19.0346 -18.7332 -18.7332 -18.6707 -18.6707 -18.6616 -18.6616 -18.6036 -18.6036 -18.2587 -18.2587 -18.2314 -18.2314 -7.5023 -7.5023 -7.5000 -7.5000 -6.4905 -6.4905 -6.4610 -6.4610 -6.4594 -6.4594 6.3700 6.3700 9.8331 9.8331 10.6553 10.6553 11.8357 11.8357 12.5306 12.5306 13.5354 13.5354 13.6602 13.6602 14.1622 14.1622 14.3604 14.3604 14.6068 14.6068 14.7842 14.7842 15.3529 15.3529 16.0780 16.0780 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 3068 PWs) bands (ev): -42.5960 -42.5960 -42.5890 -42.5890 -42.2022 -42.2022 -19.3523 -19.3523 -19.3372 -19.3372 -19.0212 -19.0212 -18.7376 -18.7376 -18.6899 -18.6899 -18.6485 -18.6485 -18.6070 -18.6070 -18.2604 -18.2604 -18.2291 -18.2291 -7.5018 -7.5018 -7.4997 -7.4997 -6.4900 -6.4900 -6.4610 -6.4610 -6.4590 -6.4590 6.2133 6.2133 9.9314 9.9314 10.6872 10.6872 11.5957 11.5957 12.7340 12.7340 13.5629 13.5629 14.0132 14.0132 14.0779 14.0779 14.1080 14.1080 14.6269 14.6269 14.9197 14.9197 15.1647 15.1647 15.9906 15.9906 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 0.9893 0.9893 0.4433 0.4433 0.0802 0.0802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 3059 PWs) bands (ev): -42.6021 -42.6021 -42.5856 -42.5856 -42.1995 -42.1995 -19.3610 -19.3610 -19.3300 -19.3300 -18.9936 -18.9936 -18.7371 -18.7371 -18.6983 -18.6983 -18.6543 -18.6543 -18.6193 -18.6193 -18.2626 -18.2626 -18.2251 -18.2251 -7.5015 -7.5015 -7.4989 -7.4989 -6.4891 -6.4891 -6.4609 -6.4609 -6.4588 -6.4588 5.8025 5.8025 9.9321 9.9321 11.3402 11.3402 11.5044 11.5044 13.0277 13.0277 13.5956 13.5956 13.6148 13.6148 13.7227 13.7227 14.1681 14.1681 14.7454 14.7454 15.2864 15.2864 15.3047 15.3047 16.2977 16.2977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 3064 PWs) bands (ev): -42.5977 -42.5977 -42.5891 -42.5891 -42.2004 -42.2004 -19.3610 -19.3610 -19.3253 -19.3253 -19.0029 -19.0029 -18.7486 -18.7486 -18.6750 -18.6750 -18.6723 -18.6723 -18.6077 -18.6077 -18.2710 -18.2710 -18.2188 -18.2188 -7.5020 -7.5020 -7.4983 -7.4983 -6.4894 -6.4894 -6.4608 -6.4608 -6.4580 -6.4580 6.0483 6.0483 9.3624 9.3624 11.4149 11.4149 11.5786 11.5786 13.5080 13.5080 13.6021 13.6021 13.6126 13.6126 13.9041 13.9041 13.9066 13.9066 14.7471 14.7471 15.0462 15.0462 15.0565 15.0565 16.4813 16.4813 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 k = 0.0000 0.4949 0.0000 ( 3070 PWs) bands (ev): -42.5995 -42.5995 -42.5872 -42.5872 -42.2006 -42.2006 -19.3612 -19.3612 -19.3283 -19.3283 -19.0057 -19.0057 -18.7397 -18.7397 -18.6828 -18.6828 -18.6638 -18.6638 -18.6118 -18.6118 -18.2650 -18.2650 -18.2241 -18.2241 -7.5019 -7.5019 -7.4989 -7.4989 -6.4895 -6.4895 -6.4609 -6.4609 -6.4588 -6.4588 5.9853 5.9853 9.6724 9.6724 11.2392 11.2392 11.6972 11.6972 13.1084 13.1084 13.4260 13.4260 13.5681 13.5681 13.9915 13.9915 14.0928 14.0928 14.8175 14.8175 14.9329 14.9329 15.3861 15.3861 16.4120 16.4120 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 0.9978 0.9978 0.2103 0.2103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 3071 PWs) bands (ev): -42.5990 -42.5990 -42.5863 -42.5863 -42.2020 -42.2020 -19.3680 -19.3680 -19.3246 -19.3246 -19.0251 -19.0251 -18.7161 -18.7161 -18.6823 -18.6823 -18.6592 -18.6592 -18.6173 -18.6173 -18.2579 -18.2579 -18.2320 -18.2320 -7.5024 -7.5024 -7.4996 -7.4996 -6.4902 -6.4902 -6.4608 -6.4608 -6.4599 -6.4599 6.0990 6.0990 9.7285 9.7285 11.4432 11.4432 12.0270 12.0270 12.5996 12.5996 13.1037 13.1037 13.4213 13.4213 14.0152 14.0152 14.1109 14.1109 14.8640 14.8640 14.9236 14.9236 15.7972 15.7972 15.9004 15.9004 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 0.9876 0.9876 0.0658 0.0658 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 3062 PWs) bands (ev): -42.5971 -42.5971 -42.5866 -42.5866 -42.2036 -42.2036 -19.3738 -19.3738 -19.3189 -19.3189 -19.0450 -19.0450 -18.6975 -18.6975 -18.6755 -18.6755 -18.6625 -18.6625 -18.6181 -18.6181 -18.2583 -18.2583 -18.2328 -18.2328 -7.5032 -7.5032 -7.4998 -7.4998 -6.4909 -6.4909 -6.4610 -6.4610 -6.4602 -6.4602 6.3107 6.3107 9.5729 9.5729 12.1288 12.1288 12.1928 12.1928 12.2539 12.2539 12.3393 12.3393 13.6381 13.6381 13.9743 13.9743 13.9775 13.9775 14.9585 14.9585 14.9809 14.9809 15.3901 15.3901 15.9954 15.9954 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 0.9994 0.9994 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 3066 PWs) bands (ev): -42.5951 -42.5951 -42.5879 -42.5879 -42.2042 -42.2042 -19.3691 -19.3691 -19.3225 -19.3225 -19.0484 -19.0484 -18.7122 -18.7122 -18.6670 -18.6670 -18.6623 -18.6623 -18.6105 -18.6105 -18.2569 -18.2569 -18.2340 -18.2340 -7.5030 -7.5030 -7.5001 -7.5001 -6.4910 -6.4910 -6.4611 -6.4611 -6.4600 -6.4600 6.4296 6.4296 9.6888 9.6888 11.2189 11.2189 12.1326 12.1326 12.1644 12.1644 13.0684 13.0684 13.6341 13.6341 14.0345 14.0345 14.1699 14.1699 14.7573 14.7573 14.8978 14.8978 15.6000 15.6000 15.8232 15.8232 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 0.9509 0.9509 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 3076 PWs) bands (ev): -42.5935 -42.5935 -42.5904 -42.5904 -42.2034 -42.2034 -19.3576 -19.3576 -19.3322 -19.3322 -19.0346 -19.0346 -18.7332 -18.7332 -18.6707 -18.6707 -18.6616 -18.6616 -18.6036 -18.6036 -18.2587 -18.2587 -18.2314 -18.2314 -7.5023 -7.5023 -7.5000 -7.5000 -6.4905 -6.4905 -6.4610 -6.4610 -6.4594 -6.4594 6.3700 6.3700 9.8331 9.8331 10.6553 10.6553 11.8357 11.8357 12.5306 12.5306 13.5354 13.5354 13.6602 13.6602 14.1622 14.1622 14.3604 14.3604 14.6068 14.6068 14.7842 14.7842 15.3529 15.3529 16.0780 16.0780 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 3072 PWs) bands (ev): -42.5944 -42.5944 -42.5912 -42.5912 -42.2017 -42.2017 -19.3574 -19.3574 -19.3295 -19.3295 -19.0156 -19.0156 -18.7453 -18.7453 -18.6770 -18.6770 -18.6641 -18.6641 -18.6043 -18.6043 -18.2679 -18.2679 -18.2222 -18.2222 -7.5022 -7.5022 -7.4988 -7.4988 -6.4899 -6.4899 -6.4609 -6.4609 -6.4584 -6.4584 6.2130 6.2130 9.4173 9.4173 11.1749 11.1749 11.5767 11.5767 13.0959 13.0959 13.5901 13.5901 13.7028 13.7028 14.0459 14.0459 14.2332 14.2332 14.7745 14.7745 14.8920 14.8920 14.9173 14.9173 16.2315 16.2315 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 0.8933 0.8933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 3049 PWs) bands (ev): -42.6075 -42.6075 -42.5825 -42.5825 -42.1971 -42.1971 -19.3668 -19.3668 -19.3289 -19.3289 -18.9697 -18.9697 -18.7240 -18.7240 -18.7029 -18.7029 -18.6633 -18.6633 -18.6391 -18.6391 -18.2540 -18.2540 -18.2301 -18.2301 -7.5010 -7.5010 -7.4989 -7.4989 -6.4883 -6.4883 -6.4608 -6.4608 -6.4596 -6.4596 5.4238 5.4238 10.3130 10.3130 11.5509 11.5509 11.7962 11.7962 13.0279 13.0279 13.0737 13.0737 13.3552 13.3552 13.9658 13.9658 14.0274 14.0274 15.2155 15.2155 15.3167 15.3167 15.7517 15.7517 16.4288 16.4288 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 0.9997 0.9997 0.9702 0.9702 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.0000 ( 3060 PWs) bands (ev): -42.6098 -42.6098 -42.5815 -42.5815 -42.1958 -42.1958 -19.3662 -19.3662 -19.3307 -19.3307 -18.9526 -18.9526 -18.7220 -18.7220 -18.7161 -18.7161 -18.6568 -18.6568 -18.6520 -18.6520 -18.2519 -18.2519 -18.2300 -18.2300 -7.5006 -7.5006 -7.4991 -7.4991 -6.4879 -6.4879 -6.4610 -6.4610 -6.4597 -6.4597 5.2565 5.2565 10.6294 10.6294 11.4204 11.4204 11.7316 11.7316 12.8290 12.8290 13.1655 13.1655 13.6059 13.6059 13.8279 13.8279 14.0737 14.0737 15.2692 15.2692 15.5773 15.5773 15.7226 15.7226 16.5088 16.5088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5197 0.5197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 3062 PWs) bands (ev): -42.6018 -42.6018 -42.5853 -42.5853 -42.2001 -42.2001 -19.3638 -19.3638 -19.3288 -19.3288 -19.0027 -19.0027 -18.7242 -18.7242 -18.7001 -18.7001 -18.6505 -18.6505 -18.6231 -18.6231 -18.2585 -18.2585 -18.2295 -18.2295 -7.5017 -7.5017 -7.4992 -7.4992 -6.4893 -6.4893 -6.4608 -6.4608 -6.4594 -6.4594 5.8488 5.8488 9.9513 9.9513 11.4198 11.4198 11.6368 11.6368 12.9169 12.9169 13.3140 13.3140 13.4671 13.4671 13.8712 13.8712 14.1914 14.1914 14.7813 14.7813 15.1127 15.1127 15.6261 15.6261 16.1281 16.1281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 3069 PWs) bands (ev): -42.5952 -42.5952 -42.5894 -42.5894 -42.2026 -42.2026 -19.3561 -19.3561 -19.3334 -19.3334 -19.0258 -19.0258 -18.7368 -18.7368 -18.6812 -18.6812 -18.6547 -18.6547 -18.6056 -18.6056 -18.2606 -18.2606 -18.2292 -18.2292 -7.5021 -7.5021 -7.4997 -7.4997 -6.4901 -6.4901 -6.4609 -6.4609 -6.4592 -6.4592 6.2662 6.2662 9.7702 9.7702 10.8587 10.8587 11.6238 11.6238 12.7775 12.7775 13.5284 13.5284 13.6811 13.6811 14.0718 14.0718 14.3741 14.3741 14.6088 14.6088 14.8111 14.8111 15.3241 15.3241 16.0642 16.0642 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 0.5551 0.5551 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 3070 PWs) bands (ev): -42.5995 -42.5995 -42.5872 -42.5872 -42.2006 -42.2006 -19.3612 -19.3612 -19.3283 -19.3283 -19.0057 -19.0057 -18.7397 -18.7397 -18.6828 -18.6828 -18.6638 -18.6638 -18.6118 -18.6118 -18.2650 -18.2650 -18.2241 -18.2241 -7.5019 -7.5019 -7.4989 -7.4989 -6.4895 -6.4895 -6.4609 -6.4609 -6.4588 -6.4588 5.9853 5.9853 9.6724 9.6724 11.2392 11.2392 11.6972 11.6972 13.1084 13.1084 13.4260 13.4260 13.5681 13.5681 13.9915 13.9915 14.0928 14.0928 14.8175 14.8175 14.9329 14.9329 15.3861 15.3861 16.4120 16.4120 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 0.9978 0.9978 0.2103 0.2103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 3059 PWs) bands (ev): -42.6021 -42.6021 -42.5856 -42.5856 -42.1995 -42.1995 -19.3610 -19.3610 -19.3300 -19.3300 -18.9936 -18.9936 -18.7371 -18.7371 -18.6983 -18.6983 -18.6543 -18.6543 -18.6193 -18.6193 -18.2626 -18.2626 -18.2251 -18.2251 -7.5015 -7.5015 -7.4989 -7.4989 -6.4891 -6.4891 -6.4609 -6.4609 -6.4588 -6.4588 5.8025 5.8025 9.9321 9.9321 11.3402 11.3402 11.5044 11.5044 13.0277 13.0277 13.5956 13.5956 13.6148 13.6148 13.7227 13.7227 14.1681 14.1681 14.7454 14.7454 15.2864 15.2864 15.3047 15.3047 16.2977 16.2977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 3062 PWs) bands (ev): -42.6018 -42.6018 -42.5853 -42.5853 -42.2001 -42.2001 -19.3638 -19.3638 -19.3288 -19.3288 -19.0027 -19.0027 -18.7242 -18.7242 -18.7001 -18.7001 -18.6505 -18.6505 -18.6231 -18.6231 -18.2585 -18.2585 -18.2295 -18.2295 -7.5017 -7.5017 -7.4992 -7.4992 -6.4893 -6.4893 -6.4608 -6.4608 -6.4594 -6.4594 5.8488 5.8488 9.9513 9.9513 11.4198 11.4198 11.6368 11.6368 12.9169 12.9169 13.3140 13.3140 13.4671 13.4671 13.8712 13.8712 14.1914 14.1914 14.7813 14.7813 15.1127 15.1127 15.6261 15.6261 16.1281 16.1281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 3071 PWs) bands (ev): -42.5990 -42.5990 -42.5863 -42.5863 -42.2020 -42.2020 -19.3680 -19.3680 -19.3246 -19.3246 -19.0251 -19.0251 -18.7161 -18.7161 -18.6823 -18.6823 -18.6592 -18.6592 -18.6173 -18.6173 -18.2579 -18.2579 -18.2320 -18.2320 -7.5024 -7.5024 -7.4996 -7.4996 -6.4902 -6.4902 -6.4608 -6.4608 -6.4599 -6.4599 6.0990 6.0990 9.7285 9.7285 11.4432 11.4432 12.0270 12.0270 12.5996 12.5996 13.1037 13.1037 13.4213 13.4213 14.0152 14.0152 14.1109 14.1109 14.8640 14.8640 14.9236 14.9236 15.7972 15.7972 15.9004 15.9004 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 0.9876 0.9876 0.0658 0.0658 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 3071 PWs) bands (ev): -42.5953 -42.5953 -42.5883 -42.5883 -42.2037 -42.2037 -19.3644 -19.3644 -19.3270 -19.3270 -19.0409 -19.0409 -18.7216 -18.7216 -18.6763 -18.6763 -18.6538 -18.6538 -18.6089 -18.6089 -18.2558 -18.2558 -18.2346 -18.2346 -7.5025 -7.5025 -7.5001 -7.5001 -6.4907 -6.4907 -6.4610 -6.4610 -6.4599 -6.4599 6.3706 6.3706 9.7860 9.7860 11.1237 11.1237 11.5997 11.5997 12.6310 12.6310 13.2375 13.2375 13.5906 13.5906 14.0095 14.0095 14.3123 14.3123 14.7237 14.7237 14.8015 14.8015 15.7144 15.7144 15.8394 15.8394 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 0.9918 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 3087 PWs) bands (ev): -42.5921 -42.5921 -42.5912 -42.5912 -42.2040 -42.2040 -19.3550 -19.3550 -19.3355 -19.3355 -19.0402 -19.0402 -18.7330 -18.7330 -18.6755 -18.6755 -18.6517 -18.6517 -18.6033 -18.6033 -18.2538 -18.2538 -18.2364 -18.2364 -7.5021 -7.5021 -7.5006 -7.5006 -6.4907 -6.4907 -6.4611 -6.4611 -6.4598 -6.4598 6.4422 6.4422 10.1864 10.1864 10.3823 10.3823 11.5212 11.5212 12.6075 12.6075 13.5601 13.5601 13.6093 13.6093 14.1143 14.1143 14.5504 14.5504 14.5692 14.5692 14.7095 14.7095 15.4619 15.4619 16.0616 16.0616 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 0.0520 0.0520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 3069 PWs) bands (ev): -42.5952 -42.5952 -42.5894 -42.5894 -42.2026 -42.2026 -19.3561 -19.3561 -19.3334 -19.3334 -19.0258 -19.0258 -18.7368 -18.7368 -18.6812 -18.6812 -18.6547 -18.6547 -18.6056 -18.6056 -18.2606 -18.2606 -18.2292 -18.2292 -7.5021 -7.5021 -7.4997 -7.4997 -6.4901 -6.4901 -6.4609 -6.4609 -6.4592 -6.4592 6.2662 6.2662 9.7702 9.7702 10.8587 10.8587 11.6238 11.6238 12.7775 12.7775 13.5284 13.5284 13.6811 13.6811 14.0718 14.0718 14.3741 14.3741 14.6088 14.6088 14.8111 14.8111 15.3241 15.3241 16.0642 16.0642 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 0.5551 0.5551 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 3072 PWs) bands (ev): -42.5944 -42.5944 -42.5912 -42.5912 -42.2017 -42.2017 -19.3574 -19.3574 -19.3295 -19.3295 -19.0156 -19.0156 -18.7453 -18.7453 -18.6770 -18.6770 -18.6641 -18.6641 -18.6043 -18.6043 -18.2679 -18.2679 -18.2222 -18.2222 -7.5022 -7.5022 -7.4988 -7.4988 -6.4899 -6.4899 -6.4609 -6.4609 -6.4584 -6.4584 6.2130 6.2130 9.4173 9.4173 11.1749 11.1749 11.5767 11.5767 13.0959 13.0959 13.5901 13.5901 13.7028 13.7028 14.0459 14.0459 14.2332 14.2332 14.7745 14.7745 14.8920 14.8920 14.9173 14.9173 16.2315 16.2315 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 0.8933 0.8933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 3069 PWs) bands (ev): -42.5952 -42.5952 -42.5894 -42.5894 -42.2026 -42.2026 -19.3561 -19.3561 -19.3334 -19.3334 -19.0258 -19.0258 -18.7368 -18.7368 -18.6812 -18.6812 -18.6547 -18.6547 -18.6056 -18.6056 -18.2606 -18.2606 -18.2292 -18.2292 -7.5021 -7.5021 -7.4997 -7.4997 -6.4901 -6.4901 -6.4609 -6.4609 -6.4592 -6.4592 6.2662 6.2662 9.7702 9.7702 10.8587 10.8587 11.6238 11.6238 12.7775 12.7775 13.5284 13.5284 13.6811 13.6811 14.0718 14.0718 14.3741 14.3741 14.6088 14.6088 14.8111 14.8111 15.3241 15.3241 16.0642 16.0642 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 0.5551 0.5551 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 3071 PWs) bands (ev): -42.5953 -42.5953 -42.5883 -42.5883 -42.2037 -42.2037 -19.3644 -19.3644 -19.3270 -19.3270 -19.0409 -19.0409 -18.7216 -18.7216 -18.6763 -18.6763 -18.6538 -18.6538 -18.6089 -18.6089 -18.2558 -18.2558 -18.2346 -18.2346 -7.5025 -7.5025 -7.5001 -7.5001 -6.4907 -6.4907 -6.4610 -6.4610 -6.4599 -6.4599 6.3706 6.3706 9.7860 9.7860 11.1237 11.1237 11.5997 11.5997 12.6310 12.6310 13.2375 13.2375 13.5906 13.5906 14.0095 14.0095 14.3123 14.3123 14.7237 14.7237 14.8015 14.8015 15.7144 15.7144 15.8394 15.8394 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 0.9918 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 3066 PWs) bands (ev): -42.5951 -42.5951 -42.5879 -42.5879 -42.2042 -42.2042 -19.3691 -19.3691 -19.3225 -19.3225 -19.0484 -19.0484 -18.7122 -18.7122 -18.6670 -18.6670 -18.6623 -18.6623 -18.6105 -18.6105 -18.2569 -18.2569 -18.2340 -18.2340 -7.5030 -7.5030 -7.5001 -7.5001 -6.4910 -6.4910 -6.4611 -6.4611 -6.4600 -6.4600 6.4296 6.4296 9.6888 9.6888 11.2189 11.2189 12.1326 12.1326 12.1644 12.1644 13.0684 13.0684 13.6341 13.6341 14.0345 14.0345 14.1699 14.1699 14.7573 14.7573 14.8978 14.8978 15.6000 15.6000 15.8232 15.8232 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 0.9509 0.9509 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 3076 PWs) bands (ev): -42.5935 -42.5935 -42.5904 -42.5904 -42.2034 -42.2034 -19.3576 -19.3576 -19.3322 -19.3322 -19.0346 -19.0346 -18.7332 -18.7332 -18.6707 -18.6707 -18.6616 -18.6616 -18.6036 -18.6036 -18.2587 -18.2587 -18.2314 -18.2314 -7.5023 -7.5023 -7.5000 -7.5000 -6.4905 -6.4905 -6.4610 -6.4610 -6.4594 -6.4594 6.3700 6.3700 9.8331 9.8331 10.6553 10.6553 11.8357 11.8357 12.5306 12.5306 13.5354 13.5354 13.6602 13.6602 14.1622 14.1622 14.3604 14.3604 14.6068 14.6068 14.7842 14.7842 15.3529 15.3529 16.0780 16.0780 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 3069 PWs) bands (ev): -42.5952 -42.5952 -42.5894 -42.5894 -42.2026 -42.2026 -19.3561 -19.3561 -19.3334 -19.3334 -19.0258 -19.0258 -18.7368 -18.7368 -18.6812 -18.6812 -18.6547 -18.6547 -18.6056 -18.6056 -18.2606 -18.2606 -18.2292 -18.2292 -7.5021 -7.5021 -7.4997 -7.4997 -6.4901 -6.4901 -6.4609 -6.4609 -6.4592 -6.4592 6.2662 6.2662 9.7702 9.7702 10.8587 10.8587 11.6238 11.6238 12.7775 12.7775 13.5284 13.5284 13.6811 13.6811 14.0718 14.0718 14.3741 14.3741 14.6088 14.6088 14.8111 14.8111 15.3241 15.3241 16.0642 16.0642 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 0.5551 0.5551 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 3068 PWs) bands (ev): -42.5960 -42.5960 -42.5890 -42.5890 -42.2022 -42.2022 -19.3523 -19.3523 -19.3372 -19.3372 -19.0212 -19.0212 -18.7376 -18.7376 -18.6899 -18.6899 -18.6485 -18.6485 -18.6070 -18.6070 -18.2604 -18.2604 -18.2291 -18.2291 -7.5018 -7.5018 -7.4997 -7.4997 -6.4900 -6.4900 -6.4610 -6.4610 -6.4590 -6.4590 6.2133 6.2133 9.9314 9.9314 10.6872 10.6872 11.5957 11.5957 12.7340 12.7340 13.5629 13.5629 14.0132 14.0132 14.0779 14.0779 14.1080 14.1080 14.6269 14.6269 14.9197 14.9197 15.1647 15.1647 15.9906 15.9906 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 0.9893 0.9893 0.4433 0.4433 0.0802 0.0802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 3087 PWs) bands (ev): -42.5921 -42.5921 -42.5912 -42.5912 -42.2040 -42.2040 -19.3550 -19.3550 -19.3355 -19.3355 -19.0402 -19.0402 -18.7330 -18.7330 -18.6755 -18.6755 -18.6517 -18.6517 -18.6033 -18.6033 -18.2538 -18.2538 -18.2364 -18.2364 -7.5021 -7.5021 -7.5006 -7.5006 -6.4907 -6.4907 -6.4611 -6.4611 -6.4598 -6.4598 6.4422 6.4422 10.1864 10.1864 10.3823 10.3823 11.5212 11.5212 12.6075 12.6075 13.5601 13.5601 13.6093 13.6093 14.1143 14.1143 14.5504 14.5504 14.5692 14.5692 14.7095 14.7095 15.4619 15.4619 16.0616 16.0616 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 0.0520 0.0520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.0748 ev ! total energy = -522.17138847 Ry Harris-Foulkes estimate = -522.17138846 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -155.62140797 Ry hartree contribution = 103.20053924 Ry xc contribution = -103.96205429 Ry ewald contribution = -365.78788097 Ry smearing contrib. (-TS) = -0.00058447 Ry convergence has been achieved in 14 iterations Writing output data file Ti3Sn.save init_run : 8.24s CPU 20.08s WALL ( 1 calls) electrons : 235.65s CPU 239.35s WALL ( 1 calls) Called by init_run: wfcinit : 4.06s CPU 5.00s WALL ( 1 calls) potinit : 0.43s CPU 1.59s WALL ( 1 calls) Called by electrons: c_bands : 200.52s CPU 201.97s WALL ( 15 calls) sum_band : 28.26s CPU 28.71s WALL ( 15 calls) v_of_rho : 0.42s CPU 1.22s WALL ( 15 calls) v_h : 0.02s CPU 0.06s WALL ( 15 calls) v_xc : 0.39s CPU 0.86s WALL ( 15 calls) newd : 6.39s CPU 6.52s WALL ( 15 calls) mix_rho : 0.30s CPU 1.26s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.38s WALL ( 1364 calls) cegterg : 194.57s CPU 195.86s WALL ( 660 calls) Called by sum_band: sum_band:bec : 3.27s CPU 3.53s WALL ( 660 calls) addusdens : 2.64s CPU 2.65s WALL ( 15 calls) Called by *egterg: h_psi : 89.19s CPU 91.53s WALL ( 3292 calls) s_psi : 11.39s CPU 11.47s WALL ( 3292 calls) g_psi : 0.14s CPU 0.14s WALL ( 2588 calls) cdiaghg : 65.02s CPU 64.57s WALL ( 3204 calls) cegterg:over : 13.19s CPU 12.49s WALL ( 2588 calls) cegterg:upda : 1.86s CPU 2.67s WALL ( 2588 calls) cegterg:last : 0.99s CPU 1.20s WALL ( 660 calls) Called by h_psi: h_psi:vloc : 69.15s CPU 70.79s WALL ( 3292 calls) h_psi:vnl : 19.95s CPU 20.55s WALL ( 3292 calls) add_vuspsi : 7.40s CPU 8.51s WALL ( 3292 calls) General routines calbec : 17.03s CPU 16.23s WALL ( 3952 calls) fft : 0.86s CPU 1.67s WALL ( 459 calls) ffts : 0.07s CPU 0.14s WALL ( 120 calls) fftw : 75.51s CPU 76.64s WALL ( 485636 calls) interpolate : 0.22s CPU 0.30s WALL ( 120 calls) Parallel routines fft_scatter : 45.83s CPU 46.93s WALL ( 486215 calls) PWSCF : 4m13.92s CPU 4m50.52s WALL This run was terminated on: 2:53:11 28Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=