Program PWSCF v.5.1.1 starts on 20Jul2015 at 0:26:29 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 53 35 10 1968 1073 166 Max 54 36 11 1970 1093 170 Sum 2575 1727 497 94511 52013 8007 bravais-lattice index = 14 lattice parameter (alat) = 11.0209 a.u. unit-cell volume = 1234.2292 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 11.020882 celldm(2)= 1.003772 celldm(3)= 1.011831 celldm(4)= 0.168489 celldm(5)= 0.338574 celldm(6)= 0.246999 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.247931 0.972671 0.000000 ) a(3) = ( 0.342579 0.088612 0.947940 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.254897 -0.337566 ) b(2) = ( 0.000000 1.028097 -0.096105 ) b(3) = ( 0.000000 0.000000 1.054919 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /home/autes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 As 5.00 74.92160 As( 1.00) Ca 10.00 40.07800 Ca( 1.00) 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2637298), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5274597), wk = 0.0156250 k( 4) = ( 0.0000000 0.2570242 -0.0240261), wk = 0.0312500 k( 5) = ( 0.0000000 0.2570242 0.2397037), wk = 0.0312500 k( 6) = ( 0.0000000 0.2570242 -0.5514858), wk = 0.0312500 k( 7) = ( 0.0000000 0.2570242 -0.2877560), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5140484 0.0480523), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5140484 0.3117821), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5140484 -0.4794074), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0637242 -0.0843916), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0637242 0.1793382), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0637242 -0.6118513), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0637242 -0.3481214), wk = 0.0312500 k( 15) = ( 0.2500000 0.1933000 -0.1084177), wk = 0.0312500 k( 16) = ( 0.2500000 0.1933000 0.1553121), wk = 0.0312500 k( 17) = ( 0.2500000 0.1933000 -0.6358774), wk = 0.0312500 k( 18) = ( 0.2500000 0.1933000 -0.3721476), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5777726 -0.0363393), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5777726 0.2273905), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5777726 -0.5637990), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5777726 -0.3000692), wk = 0.0312500 k( 23) = ( 0.2500000 -0.3207484 -0.0603655), wk = 0.0312500 k( 24) = ( 0.2500000 -0.3207484 0.2033644), wk = 0.0312500 k( 25) = ( 0.2500000 -0.3207484 -0.5878251), wk = 0.0312500 k( 26) = ( 0.2500000 -0.3207484 -0.3240953), wk = 0.0312500 k( 27) = ( -0.5000000 0.1274484 0.1687832), wk = 0.0156250 k( 28) = ( -0.5000000 0.1274484 0.4325130), wk = 0.0312500 k( 29) = ( -0.5000000 0.1274484 -0.3586765), wk = 0.0156250 k( 30) = ( -0.5000000 0.3844726 0.1447571), wk = 0.0312500 k( 31) = ( -0.5000000 0.3844726 0.4084869), wk = 0.0312500 k( 32) = ( -0.5000000 0.3844726 -0.3827026), wk = 0.0312500 k( 33) = ( -0.5000000 0.3844726 -0.1189727), wk = 0.0312500 k( 34) = ( -0.5000000 -0.3866000 0.2168355), wk = 0.0156250 k( 35) = ( -0.5000000 -0.3866000 0.4805653), wk = 0.0312500 k( 36) = ( -0.5000000 -0.3866000 -0.3106242), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 94511 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 52013 G-vectors FFT dimensions: ( 48, 48, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 284, 60) NL pseudopotentials 0.33 Mb ( 142, 152) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 1970) G-vector shells 0.01 Mb ( 1943) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.04 Mb ( 284, 240) Each subspace H/S matrix 0.88 Mb ( 240, 240) Each matrix 0.28 Mb ( 152, 2, 60) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 49.98893, renormalised to 50.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 42.7 secs per-process dynamical memory: 45.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.40E-04, avg # of iterations = 6.4 total cpu time spent up to now is 90.2 secs total energy = -273.17863175 Ry Harris-Foulkes estimate = -273.20213487 Ry estimated scf accuracy < 0.11313703 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.2 total cpu time spent up to now is 101.9 secs total energy = -273.17868822 Ry Harris-Foulkes estimate = -273.18377963 Ry estimated scf accuracy < 0.03646108 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.29E-05, avg # of iterations = 3.8 total cpu time spent up to now is 115.9 secs total energy = -273.18092566 Ry Harris-Foulkes estimate = -273.18125091 Ry estimated scf accuracy < 0.00626460 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 6.0 total cpu time spent up to now is 139.8 secs total energy = -273.18248995 Ry Harris-Foulkes estimate = -273.18287966 Ry estimated scf accuracy < 0.00096505 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.93E-06, avg # of iterations = 4.3 total cpu time spent up to now is 155.9 secs total energy = -273.18261151 Ry Harris-Foulkes estimate = -273.18264217 Ry estimated scf accuracy < 0.00016191 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.24E-07, avg # of iterations = 4.0 total cpu time spent up to now is 172.8 secs total energy = -273.18263759 Ry Harris-Foulkes estimate = -273.18265448 Ry estimated scf accuracy < 0.00003593 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.19E-08, avg # of iterations = 4.1 total cpu time spent up to now is 190.9 secs total energy = -273.18263683 Ry Harris-Foulkes estimate = -273.18265987 Ry estimated scf accuracy < 0.00003508 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.02E-08, avg # of iterations = 4.0 total cpu time spent up to now is 208.3 secs total energy = -273.18264916 Ry Harris-Foulkes estimate = -273.18265611 Ry estimated scf accuracy < 0.00001758 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.52E-08, avg # of iterations = 2.2 total cpu time spent up to now is 221.5 secs total energy = -273.18265123 Ry Harris-Foulkes estimate = -273.18265148 Ry estimated scf accuracy < 0.00000103 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-09, avg # of iterations = 4.2 total cpu time spent up to now is 239.4 secs total energy = -273.18265160 Ry Harris-Foulkes estimate = -273.18265160 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.07E-11, avg # of iterations = 3.1 total cpu time spent up to now is 255.1 secs total energy = -273.18265161 Ry Harris-Foulkes estimate = -273.18265161 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-11, avg # of iterations = 4.1 total cpu time spent up to now is 274.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6473 PWs) bands (ev): -33.4013 -33.4013 -33.3918 -33.3918 -14.7037 -14.7037 -14.6668 -14.6668 -14.3510 -14.3510 -14.3072 -14.3072 -14.2960 -14.2960 -14.2642 -14.2642 -6.9288 -6.9288 -4.3133 -4.3133 -3.7596 -3.7596 -3.0171 -3.0171 -2.2621 -2.2621 0.3321 0.3321 1.6406 1.6406 2.4697 2.4697 2.8412 2.8412 3.5406 3.5406 4.0912 4.0912 5.0436 5.0436 5.7270 5.7270 5.7270 5.7270 6.0326 6.0326 6.9143 6.9143 7.6845 7.6845 8.3502 8.3502 8.5372 8.5372 9.3413 9.3413 10.4603 10.4603 11.1457 11.1457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2637 ( 6490 PWs) bands (ev): -33.4011 -33.4011 -33.3919 -33.3919 -14.7030 -14.7030 -14.6687 -14.6687 -14.3507 -14.3507 -14.3095 -14.3095 -14.2938 -14.2938 -14.2671 -14.2671 -6.7754 -6.7754 -4.7129 -4.7129 -3.6565 -3.6565 -3.2916 -3.2916 -1.7981 -1.7981 0.2297 0.2297 1.8871 1.8871 2.4529 2.4529 3.0481 3.0481 3.6219 3.6219 4.3729 4.3729 5.0407 5.0407 5.2468 5.2468 5.3453 5.3453 6.1550 6.1550 6.7722 6.7722 7.0150 7.0150 8.9047 8.9047 9.1762 9.1762 9.3014 9.3014 10.5743 10.5744 10.7341 10.7341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5275 ( 6490 PWs) bands (ev): -33.4009 -33.4009 -33.3921 -33.3921 -14.7022 -14.7022 -14.6707 -14.6707 -14.3504 -14.3504 -14.3114 -14.3114 -14.2917 -14.2917 -14.2701 -14.2701 -6.5695 -6.5695 -5.1147 -5.1147 -3.5761 -3.5761 -3.4367 -3.4367 -1.4810 -1.4810 0.1047 0.1047 2.2130 2.2130 2.3244 2.3244 3.6708 3.6708 3.7258 3.7258 4.4682 4.4682 4.4921 4.4921 5.0415 5.0415 5.4467 5.4467 5.7172 5.7172 6.5169 6.5169 7.0173 7.0173 8.9961 8.9961 9.5020 9.5020 9.9191 9.9191 10.2177 10.2177 10.4325 10.4325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2570-0.0240 ( 6498 PWs) bands (ev): -33.3999 -33.3999 -33.3932 -33.3932 -14.6998 -14.6998 -14.6732 -14.6732 -14.3465 -14.3465 -14.3174 -14.3174 -14.2875 -14.2875 -14.2680 -14.2680 -6.7623 -6.7623 -4.7756 -4.7756 -3.7904 -3.7904 -3.0516 -3.0516 -1.7545 -1.7545 0.0015 0.0015 1.9390 1.9390 2.4378 2.4378 3.2379 3.2379 3.8416 3.8416 4.2328 4.2328 4.8824 4.8824 5.1688 5.1688 5.2737 5.2737 5.9772 5.9772 6.8773 6.8773 7.1404 7.1404 9.1207 9.1207 9.3179 9.3179 9.7447 9.7447 10.1477 10.1477 10.4932 10.4932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2570 0.2397 ( 6502 PWs) bands (ev): -33.3999 -33.3999 -33.3932 -33.3932 -14.6999 -14.6999 -14.6745 -14.6745 -14.3468 -14.3468 -14.3186 -14.3186 -14.2882 -14.2882 -14.2679 -14.2679 -6.6294 -6.6294 -4.6088 -4.6088 -4.5424 -4.5424 -2.4367 -2.4367 -1.8463 -1.8463 -0.4300 -0.4300 2.1774 2.1774 3.0091 3.0091 3.2148 3.2148 3.6897 3.6897 4.0139 4.0139 5.0935 5.0935 5.2405 5.2405 5.8581 5.8581 6.1110 6.1110 6.5967 6.5967 7.3783 7.3783 8.4987 8.4987 8.8982 8.8982 9.6238 9.6238 9.9900 9.9900 10.2735 10.2735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2570-0.5515 ( 6507 PWs) bands (ev): -33.3996 -33.3996 -33.3934 -33.3934 -14.6991 -14.6991 -14.6765 -14.6765 -14.3471 -14.3471 -14.3193 -14.3193 -14.2874 -14.2874 -14.2700 -14.2700 -6.3908 -6.3908 -5.1448 -5.1448 -4.4476 -4.4476 -2.4812 -2.4812 -1.5731 -1.5731 -0.4624 -0.4624 2.2273 2.2273 2.8322 2.8322 3.7517 3.7517 4.0000 4.0000 4.3803 4.3803 4.6465 4.6465 5.4212 5.4212 5.6076 5.6076 5.7523 5.7523 6.5347 6.5347 6.8323 6.8323 8.5640 8.5640 9.0219 9.0219 9.2895 9.2895 9.7965 9.7965 10.1625 10.1625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2570-0.2878 ( 6500 PWs) bands (ev): -33.3997 -33.3997 -33.3934 -33.3934 -14.6990 -14.6990 -14.6751 -14.6751 -14.3468 -14.3468 -14.3181 -14.3181 -14.2864 -14.2864 -14.2704 -14.2704 -6.5823 -6.5823 -5.0030 -5.0030 -4.1113 -4.1113 -2.8625 -2.8625 -1.5604 -1.5604 -0.0219 -0.0219 1.9657 1.9657 2.8552 2.8552 2.9860 2.9860 3.9512 3.9512 4.5591 4.5591 4.8755 4.8755 5.3095 5.3095 5.3787 5.3787 5.8300 5.8300 6.2756 6.2756 6.7076 6.7076 8.9089 8.9089 9.0576 9.0576 9.8283 9.8283 10.0558 10.0558 10.8885 10.8886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5140 0.0481 ( 6496 PWs) bands (ev): -33.3968 -33.3968 -33.3962 -33.3962 -14.6916 -14.6916 -14.6838 -14.6838 -14.3377 -14.3377 -14.3289 -14.3289 -14.2791 -14.2791 -14.2745 -14.2745 -6.5223 -6.5223 -5.2563 -5.2563 -3.7895 -3.7895 -3.0416 -3.0416 -1.3044 -1.3044 -0.3675 -0.3675 2.2516 2.2516 2.5110 2.5110 3.9081 3.9081 3.9182 3.9182 4.3575 4.3575 4.4027 4.4027 4.8062 4.8062 5.0733 5.0733 5.6846 5.6846 6.7994 6.7994 7.2798 7.2798 9.2949 9.2949 9.5627 9.5627 9.5977 9.5977 10.2311 10.2311 10.5176 10.5180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5140 0.3118 ( 6507 PWs) bands (ev): -33.3967 -33.3967 -33.3963 -33.3963 -14.6917 -14.6917 -14.6852 -14.6852 -14.3384 -14.3384 -14.3301 -14.3301 -14.2812 -14.2812 -14.2723 -14.2723 -6.3536 -6.3536 -5.2652 -5.2652 -4.4017 -4.4017 -2.3934 -2.3934 -1.3992 -1.3992 -0.7696 -0.7696 2.3443 2.3443 2.7812 2.7812 3.6980 3.6980 4.0609 4.0609 4.5731 4.5731 4.6054 4.6054 5.2195 5.2195 5.4910 5.4910 5.9225 5.9225 6.4251 6.4251 7.0076 7.0076 8.6656 8.6656 8.9602 8.9602 9.2535 9.2535 9.8461 9.8461 10.1245 10.1245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5140-0.4794 ( 6504 PWs) bands (ev): -33.3965 -33.3965 -33.3965 -33.3965 -14.6915 -14.6915 -14.6869 -14.6869 -14.3384 -14.3384 -14.3322 -14.3322 -14.2822 -14.2822 -14.2711 -14.2711 -6.0894 -6.0894 -5.3891 -5.3891 -4.7706 -4.7706 -1.6537 -1.6537 -1.5250 -1.5250 -1.4094 -1.4094 2.2020 2.2020 3.1073 3.1073 4.1742 4.1742 4.3295 4.3295 4.7009 4.7009 4.7227 4.7227 5.1123 5.1123 5.4006 5.4006 6.2709 6.2709 6.7151 6.7151 7.1783 7.1783 7.9390 7.9390 8.1621 8.1621 8.8260 8.8260 9.2613 9.2613 9.5984 9.5984 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0637-0.0844 ( 6486 PWs) bands (ev): -33.4010 -33.4010 -33.3920 -33.3920 -14.7024 -14.7024 -14.6695 -14.6695 -14.3501 -14.3501 -14.3111 -14.3111 -14.2929 -14.2929 -14.2656 -14.2656 -6.7906 -6.7906 -4.4339 -4.4339 -4.1465 -4.1465 -2.9754 -2.9754 -1.9717 -1.9717 0.0940 0.0940 2.3150 2.3150 2.6537 2.6537 2.7982 2.7982 3.5291 3.5291 4.0811 4.0811 4.9476 4.9476 5.4493 5.4493 5.7809 5.7809 6.1002 6.1002 6.5750 6.5750 7.7299 7.7299 8.5790 8.5790 9.3644 9.3644 9.5462 9.5462 9.8289 9.8289 10.3090 10.3090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0637 0.1793 ( 6507 PWs) bands (ev): -33.4009 -33.4009 -33.3922 -33.3922 -14.7019 -14.7019 -14.6709 -14.6709 -14.3498 -14.3498 -14.3126 -14.3126 -14.2914 -14.2914 -14.2681 -14.2681 -6.6990 -6.6990 -4.7912 -4.7912 -3.7566 -3.7566 -3.2660 -3.2660 -1.8145 -1.8145 0.1523 0.1523 1.9971 1.9971 2.6551 2.6551 3.0262 3.0262 3.5422 3.5422 4.4296 4.4296 4.9739 4.9739 5.1753 5.1753 5.6521 5.6521 6.1709 6.1709 6.9001 6.9001 7.1988 7.1988 8.8863 8.8863 9.2011 9.2011 9.3687 9.3687 10.2367 10.2367 10.5939 10.5940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0637-0.6119 ( 6493 PWs) bands (ev): -33.4006 -33.4006 -33.3924 -33.3924 -14.7010 -14.7010 -14.6728 -14.6728 -14.3496 -14.3496 -14.3141 -14.3141 -14.2891 -14.2891 -14.2714 -14.2714 -6.4753 -6.4753 -5.1815 -5.1815 -3.7304 -3.7304 -3.4070 -3.4070 -1.4758 -1.4758 0.0713 0.0713 2.1012 2.1012 2.6072 2.6072 3.6144 3.6144 3.6818 3.6818 4.2495 4.2495 4.8891 4.8891 5.2637 5.2637 5.6290 5.6290 5.7546 5.7546 6.5507 6.5507 7.1539 7.1539 8.6118 8.6118 9.1487 9.1487 9.3667 9.3667 10.2889 10.2889 10.7389 10.7390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0637-0.3481 ( 6501 PWs) bands (ev): -33.4008 -33.4008 -33.3922 -33.3922 -14.7017 -14.7017 -14.6714 -14.6714 -14.3500 -14.3500 -14.3127 -14.3127 -14.2910 -14.2910 -14.2687 -14.2687 -6.6095 -6.6095 -4.8842 -4.8842 -4.0182 -4.0182 -3.2025 -3.2025 -1.5531 -1.5531 0.0858 0.0858 2.3862 2.3862 2.5659 2.5659 3.0024 3.0024 3.6637 3.6637 4.6189 4.6189 4.8495 4.8495 5.1861 5.1861 5.3900 5.3900 6.0174 6.0174 6.6605 6.6605 7.1326 7.1326 8.6536 8.6536 9.1644 9.1644 9.6415 9.6415 9.9557 9.9557 10.4694 10.4694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1933-0.1084 ( 6499 PWs) bands (ev): -33.3999 -33.3999 -33.3932 -33.3932 -14.6995 -14.6995 -14.6748 -14.6748 -14.3462 -14.3462 -14.3195 -14.3195 -14.2883 -14.2883 -14.2664 -14.2664 -6.6681 -6.6681 -4.7894 -4.7894 -3.9607 -3.9607 -3.1022 -3.1022 -1.7799 -1.7799 -0.0739 -0.0739 2.0065 2.0065 2.7402 2.7402 3.2836 3.2836 3.9381 3.9381 4.3681 4.3681 4.8188 4.8188 4.9079 4.9079 5.8450 5.8450 6.1795 6.1795 6.7461 6.7461 7.3065 7.3065 8.8623 8.8623 9.3922 9.3922 9.5813 9.5813 10.1982 10.1982 10.3672 10.3672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1933 0.1553 ( 6517 PWs) bands (ev): -33.3999 -33.3999 -33.3931 -33.3931 -14.6997 -14.6997 -14.6758 -14.6758 -14.3464 -14.3464 -14.3202 -14.3202 -14.2897 -14.2897 -14.2657 -14.2657 -6.6009 -6.6009 -4.6321 -4.6321 -4.4555 -4.4555 -2.3806 -2.3806 -2.1883 -2.1883 -0.4536 -0.4536 2.2857 2.2857 2.7857 2.7857 3.1447 3.1447 3.7260 3.7260 4.5376 4.5376 4.6686 4.6686 5.6772 5.6772 6.0708 6.0708 6.4503 6.4503 7.0593 7.0593 7.6924 7.6924 8.4353 8.4353 8.5631 8.5631 9.0395 9.0395 9.9931 9.9931 10.2458 10.2458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1933-0.6359 ( 6516 PWs) bands (ev): -33.3996 -33.3996 -33.3934 -33.3934 -14.6989 -14.6989 -14.6778 -14.6778 -14.3468 -14.3468 -14.3210 -14.3210 -14.2886 -14.2886 -14.2679 -14.2679 -6.3491 -6.3491 -5.1897 -5.1897 -4.2925 -4.2925 -2.7965 -2.7965 -1.4331 -1.4331 -0.7266 -0.7266 2.6731 2.6731 2.9386 2.9386 3.1086 3.1086 4.0626 4.0626 4.1809 4.1809 5.0951 5.0951 5.5451 5.5451 5.7677 5.7677 6.0027 6.0027 6.9511 6.9511 7.0774 7.0774 8.7061 8.7061 8.9886 8.9886 9.4836 9.4836 9.6599 9.6599 9.8871 9.8871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1933-0.3721 ( 6516 PWs) bands (ev): -33.3996 -33.3996 -33.3934 -33.3934 -14.6987 -14.6987 -14.6768 -14.6768 -14.3467 -14.3467 -14.3202 -14.3202 -14.2871 -14.2871 -14.2689 -14.2689 -6.4540 -6.4540 -5.1251 -5.1251 -4.0383 -4.0383 -3.1959 -3.1959 -1.3874 -1.3874 -0.2568 -0.2568 2.5219 2.5219 2.8900 2.8900 3.1043 3.1043 3.8469 3.8469 4.4435 4.4435 4.9369 4.9369 5.3025 5.3025 5.3593 5.3593 5.9023 5.9023 6.7206 6.7206 6.7941 6.7941 9.3127 9.3127 9.3986 9.3986 9.6240 9.6240 9.8419 9.8419 10.0270 10.0270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5778-0.0363 ( 6502 PWs) bands (ev): -33.3968 -33.3968 -33.3962 -33.3962 -14.6916 -14.6916 -14.6852 -14.6852 -14.3385 -14.3385 -14.3301 -14.3301 -14.2812 -14.2812 -14.2713 -14.2713 -6.4057 -6.4057 -5.2934 -5.2934 -3.9001 -3.9001 -3.1747 -3.1747 -1.3626 -1.3626 -0.3293 -0.3293 2.1462 2.1462 2.8720 2.8720 3.7865 3.7865 4.0395 4.0395 4.2778 4.2778 4.7112 4.7112 5.1481 5.1481 5.4259 5.4259 5.7815 5.7815 6.7758 6.7758 7.0118 7.0118 8.5468 8.5468 9.3411 9.3411 9.4196 9.4196 10.1462 10.1462 10.3760 10.3760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5778 0.2274 ( 6509 PWs) bands (ev): -33.3970 -33.3970 -33.3961 -33.3961 -14.6919 -14.6919 -14.6862 -14.6862 -14.3384 -14.3384 -14.3316 -14.3316 -14.2830 -14.2830 -14.2694 -14.2694 -6.3049 -6.3049 -5.3018 -5.3018 -4.2736 -4.2736 -2.6952 -2.6952 -1.3336 -1.3336 -0.9282 -0.9282 2.6421 2.6421 3.0510 3.0510 3.3089 3.3089 4.0735 4.0735 4.2818 4.2818 4.7313 4.7313 5.3692 5.3692 5.6348 5.6348 6.0249 6.0249 6.9848 6.9848 7.2082 7.2082 8.8170 8.8170 9.1838 9.1838 9.2807 9.2807 9.6723 9.6723 10.1337 10.1337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5778-0.5638 ( 6515 PWs) bands (ev): -33.3969 -33.3969 -33.3961 -33.3961 -14.6916 -14.6916 -14.6879 -14.6879 -14.3392 -14.3392 -14.3327 -14.3327 -14.2840 -14.2840 -14.2684 -14.2684 -5.9996 -5.9996 -5.4795 -5.4795 -4.6824 -4.6824 -1.8475 -1.8475 -1.7579 -1.7579 -1.3489 -1.3489 2.5999 2.5999 3.5442 3.5442 3.6593 3.6593 3.9278 3.9278 4.6907 4.6907 4.9970 4.9970 5.2721 5.2721 5.5009 5.5009 6.0940 6.0940 6.9451 6.9451 7.3311 7.3311 8.1122 8.1122 8.7816 8.7816 9.3463 9.3463 9.6060 9.6060 9.6445 9.6445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5778-0.3001 ( 6513 PWs) bands (ev): -33.3967 -33.3967 -33.3963 -33.3963 -14.6916 -14.6916 -14.6867 -14.6867 -14.3398 -14.3398 -14.3305 -14.3305 -14.2829 -14.2829 -14.2697 -14.2697 -6.1887 -6.1887 -5.3683 -5.3683 -4.4736 -4.4736 -2.5664 -2.5664 -1.5154 -1.5154 -0.6935 -0.6935 2.7231 2.7231 2.8364 2.8364 3.7119 3.7119 4.3707 4.3707 4.4565 4.4565 4.7247 4.7247 5.1654 5.1654 5.5995 5.5995 5.7813 5.7813 6.7744 6.7744 6.9531 6.9531 8.5734 8.5734 8.8944 8.8944 9.3074 9.3074 9.6176 9.6176 10.0454 10.0454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3207-0.0604 ( 6484 PWs) bands (ev): -33.3995 -33.3995 -33.3935 -33.3935 -14.6986 -14.6986 -14.6758 -14.6758 -14.3466 -14.3466 -14.3185 -14.3185 -14.2857 -14.2857 -14.2696 -14.2696 -6.5974 -6.5974 -4.9537 -4.9537 -3.9975 -3.9975 -3.1603 -3.1603 -1.4243 -1.4243 -0.1614 -0.1614 2.2098 2.2098 2.9054 2.9054 3.2446 3.2446 3.4966 3.4966 4.6425 4.6425 4.9029 4.9029 5.0889 5.0889 5.2444 5.2444 5.9272 5.9272 6.6030 6.6030 7.2078 7.2078 8.8027 8.8027 9.2379 9.2379 9.5922 9.5922 10.1147 10.1147 10.3788 10.3788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3207 0.2034 ( 6499 PWs) bands (ev): -33.3993 -33.3993 -33.3938 -33.3938 -14.6980 -14.6980 -14.6774 -14.6774 -14.3467 -14.3467 -14.3191 -14.3191 -14.2846 -14.2846 -14.2718 -14.2718 -6.4698 -6.4698 -5.1699 -5.1699 -3.9545 -3.9545 -3.1796 -3.1796 -1.3964 -1.3964 -0.1789 -0.1789 2.4965 2.4965 2.7723 2.7723 3.2434 3.2434 3.8327 3.8327 4.2474 4.2474 4.8059 4.8059 4.9605 4.9605 5.3141 5.3141 5.9683 5.9683 6.7620 6.7620 6.9264 6.9264 9.0104 9.0104 9.6015 9.6015 10.0323 10.0323 10.0971 10.0971 10.2227 10.2227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3207-0.5878 ( 6510 PWs) bands (ev): -33.3992 -33.3992 -33.3938 -33.3938 -14.6980 -14.6980 -14.6788 -14.6788 -14.3472 -14.3472 -14.3201 -14.3201 -14.2860 -14.2860 -14.2710 -14.2710 -6.2496 -6.2496 -5.2975 -5.2975 -4.4575 -4.4575 -2.5781 -2.5781 -1.6326 -1.6326 -0.4174 -0.4174 2.5455 2.5455 2.8754 2.8754 3.5778 3.5778 4.1814 4.1814 4.4555 4.4555 4.8113 4.8113 5.0171 5.0171 5.5529 5.5529 5.7075 5.7075 6.7829 6.7829 6.9996 6.9996 8.7481 8.7481 8.8018 8.8018 9.4033 9.4033 9.6476 9.6476 10.1106 10.1106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3207-0.3241 ( 6497 PWs) bands (ev): -33.3995 -33.3995 -33.3935 -33.3935 -14.6988 -14.6988 -14.6771 -14.6771 -14.3470 -14.3470 -14.3194 -14.3194 -14.2869 -14.2869 -14.2691 -14.2691 -6.4381 -6.4381 -4.8545 -4.8545 -4.6552 -4.6552 -2.6456 -2.6456 -1.5458 -1.5458 -0.4435 -0.4435 2.5934 2.5934 2.8926 2.8926 3.2888 3.2888 3.6577 3.6577 4.5397 4.5397 5.1040 5.1040 5.2846 5.2846 5.5683 5.5683 5.9334 5.9334 6.6553 6.6553 7.4371 7.4371 8.4491 8.4491 8.5170 8.5170 9.2235 9.2235 9.7802 9.7802 9.8568 9.8568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1274 0.1688 ( 6498 PWs) bands (ev): -33.4007 -33.4007 -33.3923 -33.3923 -14.7010 -14.7010 -14.6724 -14.6724 -14.3492 -14.3492 -14.3144 -14.3144 -14.2903 -14.2903 -14.2672 -14.2672 -6.6198 -6.6198 -4.5415 -4.5415 -4.5261 -4.5261 -2.9328 -2.9328 -1.6531 -1.6531 -0.1065 -0.1065 2.5189 2.5189 2.7552 2.7552 2.7574 2.7574 3.7339 3.7339 4.7418 4.7418 4.7502 4.7502 5.4809 5.4809 5.7423 5.7423 6.1871 6.1871 6.4132 6.4132 7.6122 7.6122 7.8957 7.8957 9.1127 9.1127 9.2127 9.2127 9.4899 9.4899 10.8446 10.8462 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 0.0189 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1274 0.4325 ( 6485 PWs) bands (ev): -33.4005 -33.4005 -33.3925 -33.3925 -14.7004 -14.7004 -14.6737 -14.6737 -14.3489 -14.3489 -14.3155 -14.3155 -14.2886 -14.2886 -14.2699 -14.2699 -6.5072 -6.5072 -5.0114 -5.0114 -4.0823 -4.0823 -3.1624 -3.1624 -1.5760 -1.5760 -0.0012 -0.0012 2.2080 2.2080 2.7357 2.7357 3.1850 3.1850 4.0660 4.0660 4.2981 4.2981 5.0851 5.0851 5.1319 5.1319 5.4440 5.4440 6.1561 6.1561 6.6349 6.6349 7.3234 7.3234 8.3617 8.3617 9.3190 9.3190 9.4534 9.4534 9.7691 9.7691 10.3723 10.3723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1274-0.3587 ( 6508 PWs) bands (ev): -33.4004 -33.4004 -33.3927 -33.3927 -14.6997 -14.6997 -14.6752 -14.6752 -14.3487 -14.3487 -14.3167 -14.3167 -14.2864 -14.2864 -14.2732 -14.2732 -6.3495 -6.3495 -5.3260 -5.3260 -3.6934 -3.6934 -3.4744 -3.4744 -1.5802 -1.5802 0.0652 0.0652 2.0425 2.0425 3.0216 3.0216 3.8171 3.8171 3.8757 3.8757 4.2233 4.2233 4.2880 4.2880 5.3295 5.3295 5.6660 5.6660 5.9335 5.9335 6.6578 6.6578 7.0363 7.0363 8.9113 8.9113 9.3946 9.3946 9.8028 9.8028 9.8332 9.8332 10.3783 10.3783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3845 0.1448 ( 6494 PWs) bands (ev): -33.3995 -33.3995 -33.3935 -33.3935 -14.6981 -14.6981 -14.6776 -14.6776 -14.3462 -14.3462 -14.3208 -14.3208 -14.2867 -14.2867 -14.2678 -14.2678 -6.4737 -6.4737 -5.0186 -5.0186 -4.1696 -4.1696 -3.1389 -3.1389 -1.4795 -1.4795 -0.2611 -0.2611 2.1131 2.1131 3.1892 3.1892 3.5253 3.5253 3.9362 3.9362 4.5006 4.5006 4.8391 4.8391 5.0285 5.0285 5.4834 5.4834 6.0081 6.0081 6.6717 6.6717 7.3620 7.3620 8.3615 8.3615 9.3833 9.3833 9.4108 9.4108 9.8383 9.8383 10.2404 10.2404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3845 0.4085 ( 6521 PWs) bands (ev): -33.3995 -33.3995 -33.3935 -33.3935 -14.6984 -14.6984 -14.6785 -14.6785 -14.3466 -14.3466 -14.3213 -14.3213 -14.2883 -14.2883 -14.2668 -14.2668 -6.3969 -6.3969 -4.9278 -4.9278 -4.5522 -4.5522 -2.5589 -2.5589 -1.9162 -1.9162 -0.5174 -0.5174 2.7139 2.7139 2.8948 2.8948 3.4278 3.4278 3.9577 3.9577 4.2673 4.2673 4.9128 4.9128 5.4882 5.4882 5.8725 5.8725 6.0248 6.0248 6.7741 6.7741 7.7789 7.7789 8.3494 8.3494 9.1756 9.1756 9.4520 9.4520 9.5895 9.5895 9.9507 9.9507 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 0.9904 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3845-0.3827 ( 6516 PWs) bands (ev): -33.3992 -33.3992 -33.3938 -33.3938 -14.6977 -14.6977 -14.6802 -14.6802 -14.3468 -14.3468 -14.3220 -14.3220 -14.2874 -14.2874 -14.2687 -14.2687 -6.1831 -6.1831 -5.3833 -5.3833 -4.2869 -4.2869 -2.8411 -2.8411 -1.5977 -1.5977 -0.6106 -0.6106 2.7050 2.7050 3.0513 3.0513 3.2481 3.2481 4.0808 4.0808 4.4855 4.4855 4.9667 4.9667 5.5836 5.5836 5.7881 5.7881 6.0410 6.0410 6.4677 6.4677 7.1658 7.1658 8.6727 8.6727 9.0927 9.0927 9.5357 9.5357 9.8109 9.8109 10.0697 10.0697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3845-0.1190 ( 6498 PWs) bands (ev): -33.3992 -33.3992 -33.3938 -33.3938 -14.6974 -14.6974 -14.6792 -14.6792 -14.3466 -14.3466 -14.3213 -14.3213 -14.2855 -14.2855 -14.2700 -14.2700 -6.3083 -6.3083 -5.3109 -5.3109 -3.8824 -3.8824 -3.4858 -3.4858 -1.1622 -1.1622 -0.4351 -0.4351 2.5653 2.5653 2.7285 2.7285 3.5568 3.5568 3.8519 3.8519 4.3344 4.3344 4.9188 4.9188 5.3295 5.3295 5.7255 5.7255 6.1704 6.1704 6.5809 6.5809 6.8217 6.8217 8.4681 8.4681 9.2653 9.2653 9.3965 9.3965 9.7499 9.7499 10.4629 10.4629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3866 0.2168 ( 6506 PWs) bands (ev): -33.3967 -33.3967 -33.3963 -33.3963 -14.6912 -14.6912 -14.6870 -14.6870 -14.3381 -14.3381 -14.3325 -14.3325 -14.2818 -14.2818 -14.2695 -14.2695 -6.2499 -6.2499 -5.3980 -5.3980 -3.9722 -3.9722 -3.2585 -3.2585 -1.5237 -1.5237 -0.2988 -0.2988 2.1218 2.1218 3.6307 3.6307 3.8519 3.8519 4.2460 4.2460 4.4889 4.4889 4.6821 4.6821 4.8316 4.8316 5.1187 5.1187 5.8813 5.8813 6.9069 6.9069 6.9380 6.9380 9.0054 9.0054 9.2660 9.2660 9.4582 9.4582 9.9255 9.9255 10.1611 10.1611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3866 0.4806 ( 6516 PWs) bands (ev): -33.3969 -33.3969 -33.3961 -33.3961 -14.6914 -14.6914 -14.6881 -14.6881 -14.3388 -14.3388 -14.3332 -14.3332 -14.2836 -14.2836 -14.2677 -14.2677 -6.1112 -6.1112 -5.4481 -5.4481 -4.3331 -4.3331 -2.8183 -2.8183 -1.5460 -1.5460 -0.7800 -0.7800 2.7209 2.7209 3.1843 3.1843 3.4524 3.4524 4.2259 4.2259 4.5469 4.5469 5.0097 5.0097 5.3623 5.3623 5.6979 5.6979 5.9496 5.9496 6.7594 6.7594 7.1566 7.1566 8.8175 8.8175 8.9088 8.9088 9.2800 9.2800 9.6007 9.6007 10.0706 10.0706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3866-0.3106 ( 6538 PWs) bands (ev): -33.3971 -33.3971 -33.3960 -33.3960 -14.6912 -14.6912 -14.6896 -14.6896 -14.3383 -14.3383 -14.3352 -14.3352 -14.2848 -14.2848 -14.2664 -14.2664 -5.8276 -5.8276 -5.6563 -5.6563 -4.5802 -4.5802 -2.1547 -2.1547 -1.8775 -1.8775 -1.2047 -1.2047 2.7278 2.7278 2.9220 2.9220 3.8743 3.8743 4.4482 4.4482 4.7189 4.7189 5.2510 5.2510 5.6133 5.6133 5.9491 5.9491 5.9805 5.9805 6.3405 6.3405 7.5380 7.5380 8.2884 8.2884 8.5430 8.5430 9.2739 9.2739 9.6868 9.6868 9.8045 9.8045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.8420 ev ! total energy = -273.18265161 Ry Harris-Foulkes estimate = -273.18265161 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -46.38351086 Ry hartree contribution = 42.11745353 Ry xc contribution = -93.59991135 Ry ewald contribution = -175.31667625 Ry smearing contrib. (-TS) = -0.00000669 Ry convergence has been achieved in 12 iterations Writing output data file CaAs3.save init_run : 9.40s CPU 20.06s WALL ( 1 calls) electrons : 228.29s CPU 231.69s WALL ( 1 calls) Called by init_run: wfcinit : 5.25s CPU 6.54s WALL ( 1 calls) potinit : 0.53s CPU 1.79s WALL ( 1 calls) Called by electrons: c_bands : 199.81s CPU 201.36s WALL ( 13 calls) sum_band : 25.02s CPU 25.34s WALL ( 13 calls) v_of_rho : 0.29s CPU 1.11s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.28s CPU 0.82s WALL ( 13 calls) newd : 3.03s CPU 3.34s WALL ( 13 calls) mix_rho : 0.36s CPU 1.14s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.43s WALL ( 972 calls) cegterg : 194.42s CPU 195.75s WALL ( 468 calls) Called by sum_band: sum_band:bec : 1.57s CPU 1.72s WALL ( 468 calls) addusdens : 1.30s CPU 1.32s WALL ( 13 calls) Called by *egterg: h_psi : 109.29s CPU 111.69s WALL ( 2401 calls) s_psi : 8.60s CPU 8.65s WALL ( 2401 calls) g_psi : 0.21s CPU 0.21s WALL ( 1897 calls) cdiaghg : 49.59s CPU 49.19s WALL ( 2329 calls) cegterg:over : 13.54s CPU 13.05s WALL ( 1897 calls) cegterg:upda : 3.54s CPU 4.22s WALL ( 1897 calls) cegterg:last : 1.61s CPU 1.77s WALL ( 480 calls) Called by h_psi: h_psi:vloc : 90.66s CPU 92.09s WALL ( 2401 calls) h_psi:vnl : 18.46s CPU 19.31s WALL ( 2401 calls) add_vuspsi : 6.34s CPU 7.22s WALL ( 2401 calls) General routines calbec : 16.09s CPU 15.89s WALL ( 2869 calls) fft : 0.57s CPU 1.33s WALL ( 397 calls) ffts : 0.08s CPU 0.20s WALL ( 104 calls) fftw : 101.81s CPU 102.67s WALL ( 377872 calls) interpolate : 0.33s CPU 0.45s WALL ( 104 calls) Parallel routines fft_scatter : 61.90s CPU 63.11s WALL ( 378373 calls) PWSCF : 4m 7.17s CPU 4m49.93s WALL This run was terminated on: 0:31:18 20Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=