Program PWSCF v.5.1.1 starts on 21Dec2015 at 3: 2: 2 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Ir.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 65 34 10 2775 1042 162 Max 66 35 11 2784 1063 165 Sum 3149 1649 481 133387 50541 7809 bravais-lattice index = 14 lattice parameter (alat) = 11.3856 a.u. unit-cell volume = 1475.9365 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 306.0000 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)= 11.385599 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 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. # 3 for Ir read from file: /home/autes/Pseudo/Ir.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6b565eb6e2516fc30fbc5a2cc5b4266f Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ir 9.00 192.21700 Ir( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 3) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 s_v -s_v 3 -3 s_v'-s_v' 4 -4 -E -1 Cartesian axes number of k points= 27 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 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 15) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0625000 k( 16) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k( 19) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 21) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 22) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k( 23) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0156250 k( 24) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0625000 k( 25) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 26) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k( 27) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 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 0.2500000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 15) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0625000 k( 16) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0625000 k( 17) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k( 19) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 21) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 22) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k( 23) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0156250 k( 24) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0625000 k( 25) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 26) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k( 27) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 Dense grid: 133387 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 50541 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 274, 96) NL pseudopotentials 0.85 Mb ( 137, 408) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2777) G-vector shells 0.00 Mb ( 611) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.61 Mb ( 274, 384) Each subspace H/S matrix 2.25 Mb ( 384, 384) Each matrix 1.20 Mb ( 408, 2, 96) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 79.99691, renormalised to 80.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 64.4 secs per-process dynamical memory: 65.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.89E-04, avg # of iterations = 2.0 total cpu time spent up to now is 114.6 secs total energy = -381.06471771 Ry Harris-Foulkes estimate = -381.29531800 Ry estimated scf accuracy < 0.62993998 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.87E-04, avg # of iterations = 2.0 total cpu time spent up to now is 140.1 secs total energy = -381.14518260 Ry Harris-Foulkes estimate = -381.17443092 Ry estimated scf accuracy < 0.13915699 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 1.1 total cpu time spent up to now is 162.7 secs total energy = -381.14130680 Ry Harris-Foulkes estimate = -381.15539149 Ry estimated scf accuracy < 0.05020044 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.28E-05, avg # of iterations = 3.3 total cpu time spent up to now is 193.0 secs total energy = -381.14794673 Ry Harris-Foulkes estimate = -381.15037518 Ry estimated scf accuracy < 0.00727451 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.09E-06, avg # of iterations = 7.3 total cpu time spent up to now is 237.0 secs total energy = -381.14896030 Ry Harris-Foulkes estimate = -381.14924361 Ry estimated scf accuracy < 0.00142475 Ry iteration # 6 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.78E-06, avg # of iterations = 3.3 total cpu time spent up to now is 268.1 secs total energy = -381.14886750 Ry Harris-Foulkes estimate = -381.14942300 Ry estimated scf accuracy < 0.00121441 Ry iteration # 7 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.52E-06, avg # of iterations = 2.1 total cpu time spent up to now is 293.0 secs total energy = -381.14916364 Ry Harris-Foulkes estimate = -381.14920750 Ry estimated scf accuracy < 0.00013268 Ry iteration # 8 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 2.1 total cpu time spent up to now is 318.9 secs total energy = -381.14922621 Ry Harris-Foulkes estimate = -381.14921701 Ry estimated scf accuracy < 0.00001810 Ry iteration # 9 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.26E-08, avg # of iterations = 2.2 total cpu time spent up to now is 345.3 secs total energy = -381.14924517 Ry Harris-Foulkes estimate = -381.14923192 Ry estimated scf accuracy < 0.00000726 Ry iteration # 10 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.08E-09, avg # of iterations = 2.0 total cpu time spent up to now is 371.5 secs total energy = -381.14925630 Ry Harris-Foulkes estimate = -381.14925090 Ry estimated scf accuracy < 0.00000370 Ry iteration # 11 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.63E-09, avg # of iterations = 3.0 total cpu time spent up to now is 403.5 secs total energy = -381.14928871 Ry Harris-Foulkes estimate = -381.14929181 Ry estimated scf accuracy < 0.00000399 Ry iteration # 12 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.63E-09, avg # of iterations = 3.0 negative rho (up, down): 1.245E-04 0.000E+00 total cpu time spent up to now is 434.8 secs total energy = -381.14923092 Ry Harris-Foulkes estimate = -381.14931912 Ry estimated scf accuracy < 0.00000126 Ry iteration # 13 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 3.4 negative rho (up, down): 2.979E-04 0.000E+00 total cpu time spent up to now is 472.7 secs total energy = -381.14934322 Ry Harris-Foulkes estimate = -381.14934840 Ry estimated scf accuracy < 0.00000037 Ry iteration # 14 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.57E-10, avg # of iterations = 3.0 negative rho (up, down): 4.028E-04 0.000E+00 total cpu time spent up to now is 509.3 secs total energy = -381.14935796 Ry Harris-Foulkes estimate = -381.14935610 Ry estimated scf accuracy < 0.00000026 Ry iteration # 15 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.24E-10, avg # of iterations = 3.0 negative rho (up, down): 3.892E-04 0.000E+00 total cpu time spent up to now is 541.6 secs total energy = -381.14936156 Ry Harris-Foulkes estimate = -381.14936080 Ry estimated scf accuracy < 0.00000026 Ry iteration # 16 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.23E-10, avg # of iterations = 2.0 negative rho (up, down): 4.431E-04 0.000E+00 total cpu time spent up to now is 567.6 secs total energy = -381.14936238 Ry Harris-Foulkes estimate = -381.14936180 Ry estimated scf accuracy < 0.00000026 Ry iteration # 17 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.23E-10, avg # of iterations = 2.0 negative rho (up, down): 5.618E-04 0.000E+00 total cpu time spent up to now is 593.6 secs total energy = -381.14936105 Ry Harris-Foulkes estimate = -381.14936276 Ry estimated scf accuracy < 0.00000025 Ry iteration # 18 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-10, avg # of iterations = 3.0 negative rho (up, down): 5.180E-04 0.000E+00 total cpu time spent up to now is 624.6 secs total energy = -381.14935013 Ry Harris-Foulkes estimate = -381.14936282 Ry estimated scf accuracy < 0.00000023 Ry iteration # 19 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.88E-10, avg # of iterations = 3.8 negative rho (up, down): 6.637E-04 0.000E+00 total cpu time spent up to now is 663.5 secs total energy = -381.14935189 Ry Harris-Foulkes estimate = -381.14935875 Ry estimated scf accuracy < 0.00000015 Ry iteration # 20 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 3.5 negative rho (up, down): 5.839E-04 0.000E+00 total cpu time spent up to now is 701.6 secs total energy = -381.14935663 Ry Harris-Foulkes estimate = -381.14935751 Ry estimated scf accuracy < 0.00000011 Ry iteration # 21 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 3.0 negative rho (up, down): 6.554E-04 0.000E+00 total cpu time spent up to now is 734.4 secs total energy = -381.14935633 Ry Harris-Foulkes estimate = -381.14935769 Ry estimated scf accuracy < 0.00000008 Ry iteration # 22 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.67E-11, avg # of iterations = 3.0 negative rho (up, down): 8.663E-04 0.000E+00 total cpu time spent up to now is 769.0 secs total energy = -381.14935428 Ry Harris-Foulkes estimate = -381.14935814 Ry estimated scf accuracy < 0.00000005 Ry iteration # 23 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.11E-11, avg # of iterations = 4.0 negative rho (up, down): 8.279E-04 0.000E+00 total cpu time spent up to now is 811.3 secs total energy = -381.14935763 Ry Harris-Foulkes estimate = -381.14935878 Ry estimated scf accuracy < 0.00000003 Ry iteration # 24 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.98E-11, avg # of iterations = 4.0 negative rho (up, down): 9.909E-04 0.000E+00 total cpu time spent up to now is 853.0 secs total energy = -381.14935717 Ry Harris-Foulkes estimate = -381.14935969 Ry estimated scf accuracy < 0.00000001 Ry iteration # 25 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-11, avg # of iterations = 4.1 negative rho (up, down): 9.967E-04 0.000E+00 total cpu time spent up to now is 895.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6355 PWs) bands (ev): -3.4901 -3.4901 -2.0237 -2.0237 -2.0153 -2.0153 -1.8953 -1.8953 0.7756 0.7756 1.4902 1.4902 1.5546 1.5546 2.7617 2.7617 4.8720 4.8720 4.8945 4.8945 4.9629 4.9629 5.8320 5.8320 5.8554 5.8554 5.9044 5.9044 6.3219 6.3219 6.5494 6.5494 6.5924 6.5924 6.6330 6.6330 6.7489 6.7489 6.8279 6.8279 6.8779 6.8779 7.0388 7.0388 7.4635 7.4635 7.5713 7.5713 8.0220 8.0220 8.4902 8.4902 8.6974 8.6974 8.7376 8.7376 8.7839 8.7839 8.8143 8.8143 8.9872 8.9872 9.2653 9.2653 9.3289 9.3289 9.4844 9.4844 9.7715 9.7715 9.8821 9.8821 9.9750 9.9750 10.0358 10.0358 10.2011 10.2011 10.2766 10.2766 11.7063 11.7063 12.6084 12.6084 12.7459 12.7459 13.5334 13.5334 14.3443 14.3443 14.4847 14.4847 14.6215 14.6215 15.3168 15.3168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 6319 PWs) bands (ev): -3.2979 -3.2979 -2.2536 -2.2536 -1.9537 -1.9537 -1.8645 -1.8645 0.8300 0.8300 1.2758 1.2758 1.5953 1.5953 2.3871 2.3871 4.8698 4.8698 5.0534 5.0534 5.1845 5.1845 5.3352 5.3352 5.9125 5.9125 5.9589 5.9589 6.1376 6.1376 6.1818 6.1818 6.4664 6.4664 6.5494 6.5494 6.6319 6.6319 6.9845 6.9845 7.1652 7.1652 7.4475 7.4475 7.7783 7.7783 7.9962 7.9962 8.1468 8.1468 8.2734 8.2734 8.3981 8.3981 8.7238 8.7238 8.7983 8.7983 8.9993 8.9993 9.0421 9.0421 9.2241 9.2241 9.4093 9.4093 9.6123 9.6123 9.7165 9.7165 9.8897 9.8897 10.0588 10.0588 10.1555 10.1555 10.4700 10.4700 10.5014 10.5014 12.2347 12.2347 12.7610 12.7610 12.8659 12.8659 13.6959 13.6959 14.0330 14.0330 14.2506 14.2506 14.5161 14.5161 15.1983 15.1983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 6382 PWs) bands (ev): -2.7987 -2.7987 -2.7987 -2.7987 -1.8599 -1.8599 -1.8599 -1.8599 0.9858 0.9858 0.9858 0.9858 1.8689 1.8689 1.8689 1.8689 4.7800 4.7800 4.7800 4.7800 5.3855 5.3855 5.3855 5.3855 5.5142 5.5142 5.5142 5.5142 6.3735 6.3735 6.3735 6.3735 6.5547 6.5547 6.5547 6.5547 7.3051 7.3051 7.3051 7.3051 7.4297 7.4297 7.4297 7.4297 7.6257 7.6257 7.6257 7.6257 8.0876 8.0876 8.0876 8.0876 8.5930 8.5930 8.5930 8.5930 8.9482 8.9482 8.9482 8.9482 9.3389 9.3389 9.3389 9.3389 9.5929 9.5929 9.5929 9.5929 9.8372 9.8372 9.8372 9.8372 10.2538 10.2538 10.2538 10.2538 10.4309 10.4309 10.4309 10.4309 13.0587 13.0587 13.0587 13.0587 13.4426 13.4426 13.4426 13.4426 14.3058 14.3058 14.3058 14.3058 14.4490 14.4490 14.4490 14.4490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 6298 PWs) bands (ev): -3.1325 -3.1322 -2.1830 -2.1749 -2.0829 -2.0766 -1.8278 -1.8238 0.4095 0.4339 1.1884 1.1953 1.7767 1.7984 2.1189 2.1212 4.8300 4.8427 5.0877 5.1019 5.3173 5.3503 5.5551 5.5720 5.6810 5.6851 5.7600 5.8201 5.8509 5.8669 6.1891 6.2960 6.4511 6.4956 6.6212 6.6528 6.8599 6.8766 7.1119 7.1384 7.2381 7.2394 7.3532 7.3812 7.6647 7.6768 8.0200 8.0324 8.2970 8.3381 8.4090 8.4906 8.5877 8.6682 8.7396 8.8027 8.8777 8.9222 8.9231 9.0803 9.1114 9.1895 9.2423 9.2669 9.4118 9.4486 9.6520 9.6625 9.7847 9.7958 9.9153 9.9898 10.0230 10.0909 10.2190 10.2272 10.3400 10.5162 10.5674 10.6140 12.3476 12.4430 12.7933 12.8105 13.2277 13.2488 13.3492 13.4404 13.6840 13.6929 14.2438 14.2714 14.3403 14.3691 14.8257 14.8566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 6304 PWs) bands (ev): -2.6697 -2.6697 -2.6653 -2.6653 -1.9047 -1.9047 -1.8927 -1.8927 0.6625 0.6625 0.6905 0.6905 1.8683 1.8683 1.8969 1.8969 4.6771 4.6771 4.7511 4.7511 5.4110 5.4110 5.4301 5.4301 5.6691 5.6691 5.7311 5.7311 6.1096 6.1096 6.2026 6.2026 6.8818 6.8818 6.9357 6.9357 7.0397 7.0397 7.1359 7.1359 7.4325 7.4325 7.4949 7.4949 7.6225 7.6225 7.6909 7.6909 8.2191 8.2191 8.3319 8.3319 8.7123 8.7123 8.8672 8.8672 8.9540 8.9540 9.1053 9.1053 9.1936 9.1936 9.4013 9.4013 9.4891 9.4891 9.6774 9.6774 9.7760 9.7760 9.8766 9.8766 10.1570 10.1570 10.3101 10.3101 10.4363 10.4363 10.6031 10.6031 12.8262 12.8262 12.9584 12.9584 13.4880 13.4880 13.6539 13.6539 14.0449 14.0449 14.0927 14.0927 14.3731 14.3731 14.5024 14.5024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 6256 PWs) bands (ev): -2.4837 -2.4837 -2.4837 -2.4837 -1.9913 -1.9913 -1.9913 -1.9913 0.4260 0.4260 0.4260 0.4260 1.8493 1.8493 1.8493 1.8493 4.9100 4.9100 4.9100 4.9100 5.1028 5.1028 5.1028 5.1028 5.7761 5.7761 5.7761 5.7761 5.9390 5.9390 5.9390 5.9390 7.1359 7.1359 7.1359 7.1359 7.2931 7.2931 7.2931 7.2931 7.8760 7.8760 7.8760 7.8760 7.9940 7.9940 7.9940 7.9940 8.2362 8.2362 8.2362 8.2362 8.3740 8.3740 8.3740 8.3740 8.9755 8.9755 8.9755 8.9755 9.0623 9.0623 9.0623 9.0623 9.6654 9.6654 9.6654 9.6654 9.8602 9.8602 9.8602 9.8602 10.4696 10.4696 10.4696 10.4696 10.6410 10.6410 10.6410 10.6410 13.0664 13.0664 13.0664 13.0664 13.2092 13.2092 13.2092 13.2092 13.7942 13.7942 13.7942 13.7942 14.0414 14.0414 14.0414 14.0414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 6331 PWs) bands (ev): -2.9624 -2.9616 -2.1671 -2.1629 -2.0948 -2.0776 -1.8703 -1.8620 0.3861 0.4109 1.1358 1.1813 1.3233 1.3602 1.9868 2.0388 4.9328 4.9466 4.9919 5.0384 5.0515 5.0932 5.5975 5.6227 5.6913 5.7275 5.7654 5.8257 6.1769 6.2050 6.2513 6.2781 6.3323 6.3872 6.5912 6.6389 6.6992 6.7363 7.2820 7.3284 7.5291 7.5829 7.6397 7.6797 8.0029 8.0366 8.0990 8.1658 8.2032 8.2527 8.4910 8.5450 8.6966 8.7240 8.7531 8.8452 8.8766 8.9181 8.9685 9.0102 9.0646 9.1767 9.2403 9.2706 9.3290 9.4012 9.4286 9.4980 9.7613 9.8873 9.9074 9.9667 10.0156 10.0759 10.2006 10.2687 10.4146 10.4980 10.5565 10.5968 12.4459 12.4924 12.9733 13.0579 13.2016 13.2220 13.5104 13.5694 13.8470 13.8724 14.0413 14.1127 14.2744 14.3577 14.5750 14.6788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 6290 PWs) bands (ev): -2.5311 -2.5311 -2.5241 -2.5241 -1.9669 -1.9669 -1.9568 -1.9568 0.6816 0.6816 0.7068 0.7068 1.4852 1.4852 1.5055 1.5055 4.8212 4.8212 4.8898 4.8898 5.2825 5.2825 5.3257 5.3257 5.6272 5.6272 5.7132 5.7132 6.1618 6.1618 6.2342 6.2342 6.8477 6.8477 6.9249 6.9249 7.2352 7.2352 7.3217 7.3217 7.5519 7.5519 7.6563 7.6563 8.0060 8.0060 8.0790 8.0790 8.4688 8.4688 8.5505 8.5505 8.7167 8.7167 8.8059 8.8059 8.8924 8.8924 8.9733 8.9733 9.1958 9.1958 9.2912 9.2912 9.3825 9.3825 9.5640 9.5640 9.6765 9.6765 9.8161 9.8161 10.0503 10.0503 10.1285 10.1285 10.3992 10.3992 10.6439 10.6439 12.8004 12.8004 12.8853 12.8853 13.5917 13.5917 13.6975 13.6975 13.9682 13.9682 14.0657 14.0657 14.4085 14.4085 14.4871 14.4871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 6296 PWs) bands (ev): -2.3735 -2.3735 -2.3669 -2.3669 -1.9979 -1.9979 -1.9950 -1.9950 0.4284 0.4284 0.4367 0.4367 1.4122 1.4122 1.4175 1.4175 4.8941 4.8941 4.9094 4.9094 5.0455 5.0455 5.0797 5.0797 5.8862 5.8862 5.9801 5.9801 6.0288 6.0288 6.0338 6.0338 7.2124 7.2124 7.3073 7.3073 7.3448 7.3448 7.3606 7.3606 8.0702 8.0702 8.1499 8.1499 8.2160 8.2160 8.2448 8.2448 8.3944 8.3944 8.4154 8.4154 8.4946 8.4946 8.5091 8.5091 8.9053 8.9053 8.9290 8.9290 8.9911 8.9911 9.0622 9.0622 9.5348 9.5348 9.6534 9.6534 9.7277 9.7277 9.7461 9.7461 10.1547 10.1547 10.1748 10.1748 10.3558 10.3558 10.3642 10.3642 12.6482 12.6482 12.7195 12.7195 13.1525 13.1525 13.2952 13.2952 14.2566 14.2566 14.2896 14.2896 14.4737 14.4737 14.4999 14.4999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 6272 PWs) bands (ev): -2.1404 -2.1404 -2.1273 -2.1273 -2.1272 -2.1272 -2.1253 -2.1253 0.7172 0.7172 0.7313 0.7313 0.7336 0.7336 0.7356 0.7356 4.9348 4.9348 4.9374 4.9374 4.9389 4.9389 4.9896 4.9896 6.0291 6.0291 6.1682 6.1682 6.1704 6.1704 6.1713 6.1713 7.2442 7.2442 7.3266 7.3266 7.3304 7.3304 7.3308 7.3308 8.2249 8.2249 8.2303 8.2303 8.2578 8.2578 8.4455 8.4455 8.6585 8.6585 8.6639 8.6639 8.6721 8.6721 8.6916 8.6916 9.1478 9.1478 9.1912 9.1912 9.1929 9.1929 9.3073 9.3073 9.3779 9.3779 9.4423 9.4423 9.4922 9.4922 9.7240 9.7240 9.8968 9.8968 9.9301 9.9301 9.9344 9.9344 9.9672 9.9672 12.6159 12.6159 12.6414 12.6414 12.6906 12.6906 12.8506 12.8506 14.7483 14.7483 14.8482 14.8482 14.8549 14.8549 14.8688 14.8688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 6319 PWs) bands (ev): -3.2993 -3.2989 -2.2720 -2.2653 -1.9581 -1.9387 -1.8411 -1.8250 0.7778 0.7935 1.1656 1.1872 1.6278 1.6621 2.4432 2.5081 4.8311 4.8422 5.0617 5.0743 5.1679 5.2301 5.3101 5.3158 5.8770 5.9695 6.0037 6.0367 6.0618 6.1417 6.1821 6.2108 6.3708 6.4306 6.5535 6.6148 6.6689 6.6731 6.9167 6.9972 7.0944 7.1119 7.5770 7.6115 7.7253 7.7305 7.8413 7.9317 8.1903 8.2524 8.2917 8.3492 8.3970 8.4745 8.6969 8.7092 8.7673 8.8124 8.9680 8.9681 9.1089 9.1181 9.1486 9.1914 9.3847 9.4843 9.5939 9.6377 9.7224 9.7526 9.8354 9.8533 10.0261 10.0795 10.2129 10.2494 10.3271 10.4224 10.4792 10.5702 12.1908 12.2271 12.7390 12.7406 12.7960 12.8820 13.6248 13.6955 13.9433 14.0067 14.3557 14.3655 14.4385 14.4827 14.7030 14.7761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 6319 PWs) bands (ev): -3.3146 -3.3140 -2.1826 -2.1744 -1.9867 -1.9789 -1.8277 -1.8255 0.3420 0.3707 1.5551 1.5855 1.7453 1.7631 2.3571 2.3733 4.8284 4.8647 5.0814 5.0820 5.1827 5.2004 5.2992 5.3646 5.8246 5.9248 5.9715 6.0041 6.1050 6.1453 6.1685 6.1870 6.4610 6.4998 6.5776 6.5963 6.6796 6.6810 7.0254 7.0524 7.0539 7.1140 7.4848 7.4925 7.7514 7.7907 7.9463 7.9714 8.1564 8.1573 8.3021 8.3054 8.3815 8.3921 8.6279 8.7253 8.7582 8.8767 8.9945 9.0400 9.0821 9.1306 9.1443 9.2189 9.3553 9.4181 9.6705 9.6777 9.6919 9.7450 9.8963 9.9757 9.9858 10.0874 10.1794 10.1928 10.2912 10.4398 10.4991 10.5844 12.1831 12.2114 12.6148 12.6708 12.9120 12.9637 13.5108 13.5212 13.7044 13.7924 14.2426 14.2631 14.4045 14.4056 14.9279 15.0073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 6382 PWs) bands (ev): -2.8070 -2.8070 -2.8038 -2.8038 -1.8457 -1.8457 -1.8199 -1.8199 0.8591 0.8591 0.8684 0.8684 1.9458 1.9458 1.9989 1.9989 4.7640 4.7640 4.7644 4.7644 5.3485 5.3485 5.4184 5.4184 5.5712 5.5712 5.5805 5.5805 6.2224 6.2224 6.2819 6.2819 6.6248 6.6248 6.6844 6.6844 7.2751 7.2751 7.3279 7.3279 7.4421 7.4421 7.4934 7.4934 7.6544 7.6544 7.6638 7.6638 7.9743 7.9743 8.0619 8.0619 8.6310 8.6310 8.6313 8.6313 8.9449 8.9449 8.9450 8.9450 9.3181 9.3181 9.3699 9.3699 9.5848 9.5848 9.6225 9.6225 9.8195 9.8195 9.8390 9.8390 10.2734 10.2734 10.2776 10.2776 10.3910 10.3910 10.4411 10.4411 13.0546 13.0546 13.1038 13.1038 13.2055 13.2055 13.2787 13.2787 13.9659 13.9659 14.0320 14.0320 14.2678 14.2678 14.3055 14.3055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 6382 PWs) bands (ev): -3.0252 -3.0252 -2.4679 -2.4679 -1.9417 -1.9417 -1.7538 -1.7538 0.0927 0.0927 1.6631 1.6631 1.8698 1.8698 1.9920 1.9920 4.7028 4.7028 4.8547 4.8547 5.2894 5.2894 5.4562 5.4562 5.5217 5.5217 5.6035 5.6035 6.2315 6.2315 6.4896 6.4896 6.5509 6.5509 6.7044 6.7044 7.2482 7.2482 7.3817 7.3817 7.3995 7.3995 7.4309 7.4309 7.5758 7.5758 7.7478 7.7478 7.9177 7.9177 8.1255 8.1255 8.5375 8.5375 8.6936 8.6936 8.9177 8.9177 9.0164 9.0164 9.3105 9.3105 9.3886 9.3886 9.5108 9.5108 9.6966 9.6966 9.8007 9.8007 9.9325 9.9325 10.2276 10.2276 10.2765 10.2765 10.4048 10.4048 10.4795 10.4795 12.5608 12.5608 13.0164 13.0164 13.3010 13.3010 13.5746 13.5746 13.7255 13.7255 13.8218 13.8218 14.1330 14.1330 14.1832 14.1832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2500 ( 6298 PWs) bands (ev): -3.1158 -3.1149 -2.1703 -2.1660 -2.1563 -2.1416 -1.8516 -1.8394 0.8191 0.8343 1.2074 1.2270 1.3678 1.3959 2.0967 2.1411 4.7912 4.8113 5.0687 5.0841 5.3350 5.3522 5.5706 5.5923 5.6858 5.7165 5.7908 5.7941 5.9305 5.9487 6.1296 6.1649 6.4550 6.4597 6.6040 6.6364 6.8883 6.9211 7.1301 7.1496 7.1968 7.2191 7.3338 7.3756 7.5967 7.6998 8.0541 8.1083 8.3168 8.3409 8.4404 8.4679 8.6222 8.6693 8.7326 8.7508 8.8907 8.9124 9.0283 9.0370 9.1416 9.1524 9.2357 9.2968 9.4113 9.4281 9.6301 9.6523 9.7541 9.7837 9.8930 9.9218 10.0675 10.0835 10.2224 10.2486 10.4012 10.5297 10.5333 10.5939 12.4625 12.4690 12.7900 12.8244 13.1264 13.1520 13.5094 13.5947 13.6902 13.7494 14.2410 14.2695 14.3873 14.3963 14.9389 14.9874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2500 0.0000 ( 6298 PWs) bands (ev): -3.1354 -3.1342 -2.2654 -2.2619 -1.9325 -1.9135 -1.8693 -1.8604 0.3312 0.3611 1.1273 1.1737 1.6910 1.7244 2.2807 2.3555 4.8137 4.8537 5.0646 5.1303 5.3167 5.3333 5.5363 5.5847 5.6639 5.6888 5.7389 5.7590 5.9489 6.0208 6.1260 6.1489 6.4161 6.4445 6.6623 6.7307 6.8919 6.9579 7.0746 7.1277 7.1740 7.2104 7.2546 7.3679 7.6833 7.7517 8.0369 8.1145 8.2741 8.3509 8.4201 8.5261 8.5711 8.6614 8.6821 8.7977 8.8733 8.9443 8.9791 9.0928 9.1238 9.1896 9.2420 9.2956 9.3566 9.4728 9.6085 9.6958 9.7465 9.7934 9.8795 9.9700 10.0280 10.1000 10.2172 10.2854 10.4370 10.4942 10.5282 10.6153 12.3690 12.4255 12.7634 12.8387 13.0204 13.0364 13.4593 13.5065 13.6949 13.8612 13.9209 14.0238 14.2533 14.3646 14.5619 14.6353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.5000 ( 6304 PWs) bands (ev): -2.6477 -2.6477 -2.6419 -2.6419 -1.9640 -1.9640 -1.9604 -1.9604 1.0114 1.0114 1.0236 1.0236 1.5159 1.5159 1.5265 1.5265 5.0692 5.0692 5.0978 5.0978 5.2666 5.2666 5.2716 5.2716 5.4278 5.4278 5.4588 5.4588 6.1286 6.1286 6.1637 6.1637 6.7720 6.7720 6.8053 6.8053 7.1747 7.1747 7.1823 7.1823 7.4449 7.4449 7.4599 7.4599 7.7041 7.7041 7.7216 7.7216 8.4821 8.4821 8.5840 8.5840 8.6665 8.6665 8.7433 8.7433 8.8789 8.8789 8.9826 8.9826 9.2823 9.2823 9.3790 9.3790 9.4764 9.4764 9.5508 9.5508 9.9172 9.9172 9.9177 9.9177 10.1832 10.1832 10.2717 10.2717 10.4722 10.4722 10.5570 10.5570 13.0647 13.0647 13.0653 13.0653 13.2302 13.2302 13.3039 13.3039 14.1034 14.1034 14.1450 14.1450 14.2704 14.2704 14.2819 14.2819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2500 0.0000 ( 6304 PWs) bands (ev): -2.6856 -2.6856 -2.6817 -2.6817 -1.8634 -1.8634 -1.8376 -1.8376 0.5300 0.5300 0.5540 0.5540 1.9507 1.9507 2.0079 2.0079 5.0442 5.0442 5.0725 5.0725 5.2626 5.2626 5.3417 5.3417 5.3946 5.3946 5.4647 5.4647 6.1141 6.1141 6.1408 6.1408 6.7872 6.7872 6.8347 6.8347 7.1029 7.1029 7.1896 7.1896 7.4198 7.4198 7.5616 7.5616 7.7022 7.7022 7.7458 7.7458 8.4712 8.4712 8.5665 8.5665 8.6798 8.6798 8.7612 8.7612 8.8596 8.8596 9.0274 9.0274 9.2390 9.2390 9.3192 9.3192 9.4719 9.4719 9.5909 9.5909 9.8537 9.8537 9.9551 9.9551 10.2183 10.2183 10.3007 10.3007 10.4437 10.4437 10.6028 10.6028 12.8332 12.8332 12.9461 12.9461 13.1279 13.1279 13.2527 13.2527 13.7129 13.7129 13.7917 13.7917 14.3477 14.3477 14.4213 14.4213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2500 ( 6304 PWs) bands (ev): -2.8704 -2.8704 -2.3153 -2.3153 -2.0938 -2.0938 -1.7909 -1.7909 0.1511 0.1511 1.1039 1.1039 1.8477 1.8477 1.9067 1.9067 5.0696 5.0696 5.0953 5.0953 5.2078 5.2078 5.3399 5.3399 5.4115 5.4115 5.4942 5.4942 6.0643 6.0643 6.2515 6.2515 6.6999 6.6999 6.9132 6.9132 7.0746 7.0746 7.2689 7.2689 7.4671 7.4671 7.5166 7.5166 7.6532 7.6532 7.7442 7.7442 8.4690 8.4690 8.5767 8.5767 8.6722 8.6722 8.7703 8.7703 8.8786 8.8786 9.0040 9.0040 9.1993 9.1993 9.3353 9.3353 9.4640 9.4640 9.6610 9.6610 9.8797 9.8797 9.9399 9.9399 10.1332 10.1332 10.3211 10.3211 10.4464 10.4464 10.6634 10.6634 12.6790 12.6790 12.8923 12.8923 13.0413 13.0413 13.2512 13.2512 13.7268 13.7268 13.8705 13.8705 13.9800 13.9800 14.7794 14.7794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 6304 PWs) bands (ev): -2.8745 -2.8745 -2.3968 -2.3922 -1.9163 -1.8968 -1.8507 -1.8503 0.0538 0.0610 0.9773 1.0238 1.7261 1.7557 2.2232 2.3068 4.6451 4.6481 4.7861 4.8243 5.3057 5.3349 5.5059 5.5080 5.6900 5.7146 5.7199 5.8152 5.9830 6.1084 6.1862 6.2663 6.8152 6.8818 6.9208 6.9815 6.9884 7.0087 7.1136 7.2458 7.3728 7.4056 7.4559 7.5008 7.6334 7.6647 7.7488 7.7592 8.1365 8.3033 8.3520 8.4344 8.6690 8.7955 8.8170 8.8543 8.9121 8.9374 9.0171 9.1649 9.2587 9.2973 9.3026 9.3380 9.4594 9.5285 9.6104 9.6815 9.8279 9.9038 9.9281 9.9975 10.0352 10.1231 10.2630 10.3147 10.4111 10.5496 10.6005 10.6351 12.5360 12.6294 12.9815 13.1067 13.2059 13.3341 13.3846 13.4426 13.5073 13.6149 13.9538 13.9727 14.2779 14.3108 14.3525 14.3582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2500 ( 6304 PWs) bands (ev): -2.6538 -2.6524 -2.6512 -2.6481 -1.9579 -1.9501 -1.9357 -1.9326 0.8824 0.8833 0.8909 0.8982 1.6220 1.6715 1.6731 1.6906 4.6993 4.7012 4.7016 4.7321 5.3830 5.4271 5.4365 5.4619 5.7007 5.7223 5.7676 5.7979 6.0432 6.0658 6.1497 6.1604 6.8264 6.9125 6.9369 6.9786 7.0164 7.0422 7.0935 7.1490 7.4263 7.4335 7.4698 7.5800 7.6915 7.6927 7.7061 7.7291 8.2284 8.2375 8.2851 8.3609 8.7227 8.7254 8.8168 8.8475 8.9410 8.9978 9.0320 9.1472 9.2181 9.2487 9.2595 9.3536 9.5577 9.5810 9.6373 9.7541 9.8173 9.8554 9.8577 9.8738 10.0960 10.1637 10.2155 10.3024 10.4252 10.4639 10.5481 10.6790 12.8892 12.9361 12.9415 12.9827 13.3176 13.3796 13.4342 13.5387 13.9142 13.9336 13.9666 13.9943 14.4658 14.5052 14.5288 14.5520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.5000 ( 6256 PWs) bands (ev): -2.2884 -2.2884 -2.2790 -2.2790 -2.2775 -2.2775 -2.2752 -2.2752 1.1271 1.1271 1.1503 1.1503 1.1557 1.1557 1.1665 1.1665 4.9893 4.9893 5.0096 5.0096 5.0138 5.0138 5.0281 5.0281 5.8152 5.8152 5.8360 5.8360 5.8883 5.8883 5.9042 5.9042 7.1059 7.1059 7.1673 7.1673 7.2030 7.2030 7.2444 7.2444 7.8721 7.8721 7.9010 7.9010 7.9680 7.9680 8.0090 8.0090 8.2806 8.2806 8.2841 8.2841 8.3675 8.3675 8.3806 8.3806 8.9697 8.9697 9.0012 9.0012 9.0031 9.0031 9.1029 9.1029 9.7064 9.7064 9.7997 9.7997 9.8095 9.8095 9.8266 9.8266 10.4754 10.4754 10.4961 10.4961 10.5416 10.5416 10.5890 10.5890 13.2817 13.2817 13.3325 13.3325 13.3805 13.3805 13.4889 13.4889 13.8831 13.8831 13.9429 13.9429 13.9790 13.9790 14.0439 14.0439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5000-0.0000 ( 6256 PWs) bands (ev): -2.5275 -2.5275 -2.5269 -2.5269 -1.9088 -1.9088 -1.8887 -1.8887 0.2452 0.2452 0.2582 0.2582 1.9803 1.9803 2.0349 2.0349 4.8880 4.8880 4.9149 4.9149 5.1082 5.1082 5.1275 5.1275 5.7765 5.7765 5.8218 5.8218 5.8662 5.8662 5.9510 5.9510 7.0652 7.0652 7.1528 7.1528 7.2241 7.2241 7.2925 7.2925 7.7801 7.7801 7.7980 7.7980 8.0514 8.0514 8.0809 8.0809 8.2659 8.2659 8.2808 8.2808 8.4289 8.4289 8.4357 8.4357 8.8653 8.8653 8.9382 8.9382 9.1057 9.1057 9.1594 9.1594 9.5924 9.5924 9.5958 9.5958 9.8828 9.8828 9.9534 9.9534 10.4519 10.4519 10.5463 10.5463 10.5603 10.5603 10.6295 10.6295 12.8779 12.8779 12.9261 12.9261 13.0716 13.0716 13.1341 13.1341 13.8067 13.8067 13.8688 13.8688 14.3824 14.3824 14.4525 14.4525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2500 0.2500 ( 6290 PWs) bands (ev): -2.5455 -2.5424 -2.5415 -2.5379 -1.9448 -1.9354 -1.9202 -1.9190 0.5639 0.5840 0.6020 0.6120 1.5513 1.5851 1.6073 1.6160 4.7773 4.8029 4.9099 4.9491 5.2056 5.2228 5.3687 5.3767 5.6008 5.6736 5.6757 5.7550 6.0974 6.1664 6.2239 6.3054 6.7715 6.8746 6.8967 6.9296 7.2525 7.2820 7.2983 7.3531 7.5498 7.6066 7.6174 7.6970 7.9325 8.0004 8.1378 8.1498 8.3933 8.4561 8.4785 8.6406 8.6730 8.7611 8.8233 8.8305 8.8738 8.9371 8.9572 8.9925 9.1578 9.2213 9.2851 9.3173 9.3637 9.3841 9.4847 9.5749 9.6911 9.7521 9.7603 9.8613 10.0013 10.0152 10.1065 10.1637 10.4050 10.4481 10.6445 10.6445 12.7368 12.7460 12.8662 12.8801 13.4328 13.4372 13.5717 13.6215 13.7606 13.8395 13.9366 14.0234 14.3306 14.3398 14.5558 14.5890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.5000 0.2500 ( 6290 PWs) bands (ev): -2.7292 -2.7278 -2.2656 -2.2613 -2.0358 -2.0206 -1.8582 -1.8576 0.0997 0.1068 1.0444 1.0791 1.1780 1.1984 1.9473 2.0013 4.8301 4.8615 4.8807 4.9117 5.1450 5.1678 5.4061 5.4143 5.6150 5.6666 5.6714 5.7536 6.1275 6.2021 6.2084 6.2773 6.8239 6.8690 6.8909 6.9522 7.2360 7.2461 7.3067 7.3503 7.5286 7.6166 7.6361 7.7224 7.9997 8.0230 8.0678 8.1241 8.3901 8.4820 8.5277 8.6210 8.7107 8.7296 8.7987 8.8343 8.8638 8.9323 8.9466 8.9995 9.0998 9.1886 9.2487 9.2958 9.4409 9.4507 9.5344 9.5801 9.6589 9.7546 9.7800 9.8710 9.9406 9.9506 10.1358 10.2054 10.4097 10.4207 10.6828 10.6979 12.5131 12.5796 12.8013 12.8694 13.1068 13.2689 13.3780 13.4511 13.9146 13.9620 14.0166 14.1647 14.2885 14.3096 14.7132 14.7888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2500 0.5000 ( 6296 PWs) bands (ev): -2.2183 -2.2183 -2.2072 -2.2072 -2.2052 -2.2052 -2.2031 -2.2031 0.9149 0.9149 0.9390 0.9390 0.9437 0.9437 0.9514 0.9514 4.9440 4.9440 4.9528 4.9528 5.0104 5.0104 5.0369 5.0369 5.8849 5.8849 5.9880 5.9880 5.9934 5.9934 6.0468 6.0468 7.1953 7.1953 7.2687 7.2687 7.3204 7.3204 7.4153 7.4153 8.0299 8.0299 8.0479 8.0479 8.2262 8.2262 8.2292 8.2292 8.3538 8.3538 8.4008 8.4008 8.6149 8.6149 8.6348 8.6348 8.8485 8.8485 8.9456 8.9456 9.0221 9.0221 9.0474 9.0474 9.5246 9.5246 9.6615 9.6615 9.7096 9.7096 9.7724 9.7724 10.1867 10.1867 10.2326 10.2326 10.2328 10.2328 10.3247 10.3247 12.9502 12.9502 12.9810 12.9810 13.1930 13.1930 13.3016 13.3016 14.3588 14.3588 14.4081 14.4081 14.4612 14.4612 14.4618 14.4618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5000 0.2500 ( 6296 PWs) bands (ev): -2.4105 -2.4059 -2.4037 -2.4015 -1.9465 -1.9374 -1.9255 -1.9253 0.3075 0.3106 0.3128 0.3214 1.4927 1.5129 1.5340 1.5377 4.8754 4.8831 4.9044 4.9318 5.0487 5.0572 5.0598 5.1024 5.8449 5.9375 5.9499 5.9604 5.9647 6.0637 6.0738 6.0896 7.0793 7.1875 7.2007 7.2085 7.3603 7.4327 7.4390 7.5104 8.0187 8.0751 8.1057 8.1181 8.1488 8.2178 8.2931 8.3347 8.3697 8.3867 8.3914 8.4164 8.4894 8.5328 8.5384 8.5721 8.8309 8.8657 8.9462 8.9569 8.9736 9.0301 9.0367 9.0968 9.5882 9.5964 9.6018 9.6128 9.6289 9.7344 9.8092 9.8196 10.0484 10.1740 10.1822 10.2514 10.2956 10.3492 10.3720 10.3737 12.5064 12.5346 12.5580 12.6283 13.3508 13.4117 13.4399 13.6293 13.8028 13.9064 14.0194 14.0200 14.6157 14.6664 14.7003 14.7609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.2181 ev ! total energy = -381.14936022 Ry Harris-Foulkes estimate = -381.14935993 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 59.30461416 Ry hartree contribution = 34.22026896 Ry xc contribution = -164.29964535 Ry ewald contribution = -310.37459801 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 25 iterations Writing output data file SbIrS.save init_run : 14.16s CPU 31.84s WALL ( 1 calls) electrons : 818.69s CPU 831.09s WALL ( 1 calls) Called by init_run: wfcinit : 8.37s CPU 9.50s WALL ( 1 calls) potinit : 0.41s CPU 2.75s WALL ( 1 calls) Called by electrons: c_bands : 709.55s CPU 718.19s WALL ( 26 calls) sum_band : 80.87s CPU 82.35s WALL ( 26 calls) v_of_rho : 0.50s CPU 1.55s WALL ( 26 calls) v_h : 0.12s CPU 0.13s WALL ( 26 calls) v_xc : 0.37s CPU 0.94s WALL ( 26 calls) newd : 27.96s CPU 28.45s WALL ( 26 calls) mix_rho : 0.72s CPU 1.72s WALL ( 26 calls) Called by c_bands: init_us_2 : 1.05s CPU 1.37s WALL ( 1431 calls) cegterg : 681.08s CPU 689.39s WALL ( 702 calls) Called by sum_band: sum_band:bec : 15.86s CPU 16.12s WALL ( 702 calls) addusdens : 9.88s CPU 9.92s WALL ( 26 calls) Called by *egterg: h_psi : 292.71s CPU 296.78s WALL ( 2840 calls) s_psi : 77.06s CPU 77.34s WALL ( 2840 calls) g_psi : 0.58s CPU 0.60s WALL ( 2111 calls) cdiaghg : 204.41s CPU 204.36s WALL ( 2786 calls) cegterg:over : 54.63s CPU 54.56s WALL ( 2111 calls) cegterg:upda : 15.45s CPU 15.85s WALL ( 2111 calls) cegterg:last : 7.08s CPU 7.21s WALL ( 715 calls) Called by h_psi: h_psi:vloc : 158.63s CPU 160.39s WALL ( 2840 calls) h_psi:vnl : 133.72s CPU 135.78s WALL ( 2840 calls) add_vuspsi : 57.76s CPU 59.42s WALL ( 2840 calls) General routines calbec : 99.77s CPU 100.18s WALL ( 3542 calls) fft : 1.21s CPU 2.87s WALL ( 800 calls) ffts : 0.07s CPU 0.16s WALL ( 208 calls) fftw : 171.42s CPU 173.24s WALL ( 978016 calls) interpolate : 0.35s CPU 0.57s WALL ( 208 calls) Parallel routines fft_scatter : 113.51s CPU 114.42s WALL ( 979024 calls) PWSCF : 14m 4.65s CPU 15m15.54s WALL This run was terminated on: 3:17:15 21Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=