Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Dec2016 at 18: 0:19 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 13 10 3 561 378 57 Max 14 11 4 570 395 67 Sum 857 661 195 36111 24725 4037 bravais-lattice index = 14 lattice parameter (alat) = 5.8959 a.u. unit-cell volume = 586.2446 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.895945 celldm(2)= 1.298077 celldm(3)= 2.203526 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 1.298077 0.000000 ) a(3) = ( 0.000000 0.000000 2.203526 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.770370 -0.000000 ) b(3) = ( 0.000000 0.000000 0.453818 ) PseudoPot. # 1 for Te read from file: /home/autes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Cu read from file: /home/autes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Ag read from file: /home/autes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Te 6.00 127.60000 Te( 1.00) Cu 11.00 63.54600 Cu( 1.00) Ag 11.00 107.86820 Ag( 1.00) 4 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] 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 ) isym = 3 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 4 -4 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1134545), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 -0.2269091), wk = 0.0039683 k( 4) = ( 0.0000000 0.1100529 -0.0000000), wk = 0.0079365 k( 5) = ( 0.0000000 0.1100529 0.1134545), wk = 0.0158730 k( 6) = ( 0.0000000 0.1100529 -0.2269091), wk = 0.0079365 k( 7) = ( 0.0000000 0.2201058 -0.0000000), wk = 0.0079365 k( 8) = ( 0.0000000 0.2201058 0.1134545), wk = 0.0158730 k( 9) = ( 0.0000000 0.2201058 -0.2269091), wk = 0.0079365 k( 10) = ( 0.0000000 0.3301587 -0.0000000), wk = 0.0079365 k( 11) = ( 0.0000000 0.3301587 0.1134545), wk = 0.0158730 k( 12) = ( 0.0000000 0.3301587 -0.2269091), wk = 0.0079365 k( 13) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0079365 k( 14) = ( 0.1111111 -0.0000000 0.1134545), wk = 0.0158730 k( 15) = ( 0.1111111 -0.0000000 -0.2269091), wk = 0.0079365 k( 16) = ( 0.1111111 0.1100529 -0.0000000), wk = 0.0158730 k( 17) = ( 0.1111111 0.1100529 0.1134545), wk = 0.0317460 k( 18) = ( 0.1111111 0.1100529 -0.2269091), wk = 0.0158730 k( 19) = ( 0.1111111 0.2201058 -0.0000000), wk = 0.0158730 k( 20) = ( 0.1111111 0.2201058 0.1134545), wk = 0.0317460 k( 21) = ( 0.1111111 0.2201058 -0.2269091), wk = 0.0158730 k( 22) = ( 0.1111111 0.3301587 -0.0000000), wk = 0.0158730 k( 23) = ( 0.1111111 0.3301587 0.1134545), wk = 0.0317460 k( 24) = ( 0.1111111 0.3301587 -0.2269091), wk = 0.0158730 k( 25) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0079365 k( 26) = ( 0.2222222 -0.0000000 0.1134545), wk = 0.0158730 k( 27) = ( 0.2222222 -0.0000000 -0.2269091), wk = 0.0079365 k( 28) = ( 0.2222222 0.1100529 -0.0000000), wk = 0.0158730 k( 29) = ( 0.2222222 0.1100529 0.1134545), wk = 0.0317460 k( 30) = ( 0.2222222 0.1100529 -0.2269091), wk = 0.0158730 k( 31) = ( 0.2222222 0.2201058 -0.0000000), wk = 0.0158730 k( 32) = ( 0.2222222 0.2201058 0.1134545), wk = 0.0317460 k( 33) = ( 0.2222222 0.2201058 -0.2269091), wk = 0.0158730 k( 34) = ( 0.2222222 0.3301587 -0.0000000), wk = 0.0158730 k( 35) = ( 0.2222222 0.3301587 0.1134545), wk = 0.0317460 k( 36) = ( 0.2222222 0.3301587 -0.2269091), wk = 0.0158730 k( 37) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0079365 k( 38) = ( 0.3333333 -0.0000000 0.1134545), wk = 0.0158730 k( 39) = ( 0.3333333 -0.0000000 -0.2269091), wk = 0.0079365 k( 40) = ( 0.3333333 0.1100529 -0.0000000), wk = 0.0158730 k( 41) = ( 0.3333333 0.1100529 0.1134545), wk = 0.0317460 k( 42) = ( 0.3333333 0.1100529 -0.2269091), wk = 0.0158730 k( 43) = ( 0.3333333 0.2201058 -0.0000000), wk = 0.0158730 k( 44) = ( 0.3333333 0.2201058 0.1134545), wk = 0.0317460 k( 45) = ( 0.3333333 0.2201058 -0.2269091), wk = 0.0158730 k( 46) = ( 0.3333333 0.3301587 -0.0000000), wk = 0.0158730 k( 47) = ( 0.3333333 0.3301587 0.1134545), wk = 0.0317460 k( 48) = ( 0.3333333 0.3301587 -0.2269091), wk = 0.0158730 k( 49) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0079365 k( 50) = ( 0.4444444 -0.0000000 0.1134545), wk = 0.0158730 k( 51) = ( 0.4444444 -0.0000000 -0.2269091), wk = 0.0079365 k( 52) = ( 0.4444444 0.1100529 -0.0000000), wk = 0.0158730 k( 53) = ( 0.4444444 0.1100529 0.1134545), wk = 0.0317460 k( 54) = ( 0.4444444 0.1100529 -0.2269091), wk = 0.0158730 k( 55) = ( 0.4444444 0.2201058 -0.0000000), wk = 0.0158730 k( 56) = ( 0.4444444 0.2201058 0.1134545), wk = 0.0317460 k( 57) = ( 0.4444444 0.2201058 -0.2269091), wk = 0.0158730 k( 58) = ( 0.4444444 0.3301587 -0.0000000), wk = 0.0158730 k( 59) = ( 0.4444444 0.3301587 0.1134545), wk = 0.0317460 k( 60) = ( 0.4444444 0.3301587 -0.2269091), wk = 0.0158730 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039683 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0079365 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0158730 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0079365 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0079365 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0158730 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0079365 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0079365 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0158730 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0079365 k( 13) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0079365 k( 14) = ( 0.1111111 0.0000000 0.2500000), wk = 0.0158730 k( 15) = ( 0.1111111 0.0000000 -0.5000000), wk = 0.0079365 k( 16) = ( 0.1111111 0.1428571 0.0000000), wk = 0.0158730 k( 17) = ( 0.1111111 0.1428571 0.2500000), wk = 0.0317460 k( 18) = ( 0.1111111 0.1428571 -0.5000000), wk = 0.0158730 k( 19) = ( 0.1111111 0.2857143 0.0000000), wk = 0.0158730 k( 20) = ( 0.1111111 0.2857143 0.2500000), wk = 0.0317460 k( 21) = ( 0.1111111 0.2857143 -0.5000000), wk = 0.0158730 k( 22) = ( 0.1111111 0.4285714 0.0000000), wk = 0.0158730 k( 23) = ( 0.1111111 0.4285714 0.2500000), wk = 0.0317460 k( 24) = ( 0.1111111 0.4285714 -0.5000000), wk = 0.0158730 k( 25) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0079365 k( 26) = ( 0.2222222 0.0000000 0.2500000), wk = 0.0158730 k( 27) = ( 0.2222222 0.0000000 -0.5000000), wk = 0.0079365 k( 28) = ( 0.2222222 0.1428571 0.0000000), wk = 0.0158730 k( 29) = ( 0.2222222 0.1428571 0.2500000), wk = 0.0317460 k( 30) = ( 0.2222222 0.1428571 -0.5000000), wk = 0.0158730 k( 31) = ( 0.2222222 0.2857143 0.0000000), wk = 0.0158730 k( 32) = ( 0.2222222 0.2857143 0.2500000), wk = 0.0317460 k( 33) = ( 0.2222222 0.2857143 -0.5000000), wk = 0.0158730 k( 34) = ( 0.2222222 0.4285714 0.0000000), wk = 0.0158730 k( 35) = ( 0.2222222 0.4285714 0.2500000), wk = 0.0317460 k( 36) = ( 0.2222222 0.4285714 -0.5000000), wk = 0.0158730 k( 37) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0079365 k( 38) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0158730 k( 39) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0079365 k( 40) = ( 0.3333333 0.1428571 0.0000000), wk = 0.0158730 k( 41) = ( 0.3333333 0.1428571 0.2500000), wk = 0.0317460 k( 42) = ( 0.3333333 0.1428571 -0.5000000), wk = 0.0158730 k( 43) = ( 0.3333333 0.2857143 0.0000000), wk = 0.0158730 k( 44) = ( 0.3333333 0.2857143 0.2500000), wk = 0.0317460 k( 45) = ( 0.3333333 0.2857143 -0.5000000), wk = 0.0158730 k( 46) = ( 0.3333333 0.4285714 0.0000000), wk = 0.0158730 k( 47) = ( 0.3333333 0.4285714 0.2500000), wk = 0.0317460 k( 48) = ( 0.3333333 0.4285714 -0.5000000), wk = 0.0158730 k( 49) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0079365 k( 50) = ( 0.4444444 0.0000000 0.2500000), wk = 0.0158730 k( 51) = ( 0.4444444 0.0000000 -0.5000000), wk = 0.0079365 k( 52) = ( 0.4444444 0.1428571 0.0000000), wk = 0.0158730 k( 53) = ( 0.4444444 0.1428571 0.2500000), wk = 0.0317460 k( 54) = ( 0.4444444 0.1428571 -0.5000000), wk = 0.0158730 k( 55) = ( 0.4444444 0.2857143 0.0000000), wk = 0.0158730 k( 56) = ( 0.4444444 0.2857143 0.2500000), wk = 0.0317460 k( 57) = ( 0.4444444 0.2857143 -0.5000000), wk = 0.0158730 k( 58) = ( 0.4444444 0.4285714 0.0000000), wk = 0.0158730 k( 59) = ( 0.4444444 0.4285714 0.2500000), wk = 0.0317460 k( 60) = ( 0.4444444 0.4285714 -0.5000000), wk = 0.0158730 Dense grid: 36111 G-vectors FFT dimensions: ( 30, 40, 64) Smooth grid: 24725 G-vectors FFT dimensions: ( 25, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 114, 42) NL pseudopotentials 0.12 Mb ( 57, 136) Each V/rho on FFT grid 0.02 Mb ( 1200) Each G-vector array 0.00 Mb ( 567) G-vector shells 0.00 Mb ( 279) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 114, 168) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 0.17 Mb ( 136, 2, 42) Arrays for rho mixing 0.15 Mb ( 1200, 8) Initial potential from superposition of free atoms starting charge 33.99894, renormalised to 34.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 51.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 4.2 total cpu time spent up to now is 21.3 secs total energy = -264.05295842 Ry Harris-Foulkes estimate = -264.08136200 Ry estimated scf accuracy < 0.04617432 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 3.5 total cpu time spent up to now is 32.0 secs total energy = -264.04394111 Ry Harris-Foulkes estimate = -264.09041104 Ry estimated scf accuracy < 0.10825921 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 3.1 total cpu time spent up to now is 38.5 secs total energy = -264.06463008 Ry Harris-Foulkes estimate = -264.07645971 Ry estimated scf accuracy < 0.03641609 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 2.0 total cpu time spent up to now is 45.1 secs total energy = -264.06967716 Ry Harris-Foulkes estimate = -264.07104022 Ry estimated scf accuracy < 0.00310875 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-06, avg # of iterations = 2.6 total cpu time spent up to now is 52.9 secs total energy = -264.07034118 Ry Harris-Foulkes estimate = -264.07079880 Ry estimated scf accuracy < 0.00119834 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-06, avg # of iterations = 2.1 total cpu time spent up to now is 61.0 secs total energy = -264.07054077 Ry Harris-Foulkes estimate = -264.07055843 Ry estimated scf accuracy < 0.00003270 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-08, avg # of iterations = 2.9 total cpu time spent up to now is 67.8 secs total energy = -264.07055168 Ry Harris-Foulkes estimate = -264.07056064 Ry estimated scf accuracy < 0.00002567 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-08, avg # of iterations = 1.9 total cpu time spent up to now is 73.1 secs total energy = -264.07055562 Ry Harris-Foulkes estimate = -264.07055571 Ry estimated scf accuracy < 0.00000032 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-10, avg # of iterations = 3.3 total cpu time spent up to now is 82.5 secs total energy = -264.07055580 Ry Harris-Foulkes estimate = -264.07055580 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-11, avg # of iterations = 2.0 total cpu time spent up to now is 90.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3105 PWs) bands (ev): -4.0633 -4.0633 -2.9767 -2.9767 2.0853 2.0853 2.9433 2.9433 3.1063 3.1063 3.9343 3.9343 4.0855 4.0855 4.3999 4.3999 5.8928 5.8928 6.1961 6.1961 6.5404 6.5404 6.6666 6.6666 6.8582 6.8582 7.3197 7.3197 8.3518 8.3518 9.8458 9.8458 11.0389 11.0389 11.4042 11.4042 12.4585 12.4585 13.0556 13.0556 13.2406 13.2406 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 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 0.1135 ( 3118 PWs) bands (ev): -3.9458 -3.9458 -3.1636 -3.1636 2.2874 2.2874 2.8772 2.8772 3.0951 3.0951 3.9315 3.9315 4.1798 4.1798 4.4912 4.4912 5.9243 5.9243 6.1648 6.1648 6.5325 6.5325 6.6782 6.6782 6.9678 6.9678 7.3170 7.3170 7.6845 7.6845 9.3924 9.3924 11.3963 11.3963 11.9228 11.9228 12.4724 12.4724 12.8216 12.8216 13.9059 13.9059 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 0.8961 0.8961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2269 ( 3092 PWs) bands (ev): -3.7237 -3.7237 -3.4514 -3.4514 2.5559 2.5559 2.7406 2.7406 3.0818 3.0818 3.9302 3.9302 4.2352 4.2352 4.7198 4.7198 5.9001 5.9001 6.0988 6.0988 6.5171 6.5171 6.7006 6.7006 7.0973 7.0973 7.1510 7.1510 7.3281 7.3281 8.9751 8.9751 11.6130 11.6130 12.3342 12.3342 12.4906 12.4906 12.6665 12.6665 14.2649 14.2649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1101-0.0000 ( 3091 PWs) bands (ev): -3.9526 -3.9518 -2.9570 -2.9527 2.2089 2.2502 2.9391 3.0081 3.0856 3.1736 3.8964 4.0156 4.0592 4.1014 4.3936 4.4380 5.5690 5.6669 6.1520 6.1527 6.2235 6.3860 6.4655 6.4894 6.6405 6.6541 7.2052 7.2269 8.2012 8.2318 8.7301 8.7492 11.4291 11.4491 12.1680 12.1819 12.7346 12.7400 13.0231 13.0623 13.9208 13.9323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1101 0.1135 ( 3097 PWs) bands (ev): -3.8413 -3.8407 -3.1243 -3.1207 2.3427 2.4013 2.8640 2.9140 3.0751 3.1825 3.8975 4.0115 4.1389 4.2686 4.4866 4.5035 5.6416 5.8008 6.0863 6.1776 6.2434 6.3793 6.4562 6.5112 6.6413 6.6640 7.1987 7.2227 7.4966 7.5393 8.8877 8.8971 11.5355 11.5635 12.1200 12.1553 12.7690 12.7762 13.3182 13.3246 14.0067 14.0182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1101-0.2269 ( 3080 PWs) bands (ev): -3.6300 -3.6290 -3.3896 -3.3863 2.5051 2.6333 2.7418 2.7620 3.0600 3.1817 3.8977 4.0104 4.1870 4.3557 4.7255 4.7638 5.4876 5.6526 6.1857 6.2753 6.3480 6.3753 6.4639 6.5418 6.6446 6.6865 7.0950 7.1591 7.2351 7.2573 8.4973 8.5092 11.7491 11.7694 12.4855 12.5028 13.0116 13.1437 13.4503 13.5758 13.8470 13.8587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2201-0.0000 ( 3086 PWs) bands (ev): -3.6579 -3.6558 -2.9373 -2.9306 2.4854 2.6061 2.9740 2.9814 3.3229 3.4402 3.9128 4.0516 4.0830 4.1193 4.3761 4.4309 4.5377 4.6450 5.7408 5.7725 6.2091 6.2176 6.4025 6.5485 6.6057 6.6419 6.9542 7.0173 7.3090 7.3630 7.6034 7.6174 11.8581 11.8755 12.6738 12.8064 13.0200 13.1832 13.5107 13.5885 16.0906 16.1047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2201 0.1135 ( 3093 PWs) bands (ev): -3.5689 -3.5672 -3.0485 -3.0429 2.4550 2.5775 2.9415 2.9481 3.2430 3.3585 3.9269 4.0642 4.1545 4.1825 4.3848 4.4373 4.8827 5.0002 5.5143 5.5439 6.1982 6.2083 6.4359 6.5805 6.6073 6.6819 6.9088 7.0034 7.0450 7.0853 8.1695 8.1814 11.6164 11.6536 12.0435 12.0761 12.7671 12.7756 13.8859 13.8871 16.0055 16.0165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2201-0.2269 ( 3104 PWs) bands (ev): -3.4002 -3.3979 -3.2401 -3.2346 2.4310 2.5568 2.9036 2.9209 3.1787 3.2960 3.9383 4.0814 4.2010 4.3850 4.4505 4.6254 4.7236 4.9607 5.5420 5.5769 6.2194 6.2330 6.4540 6.5957 6.5976 6.7101 6.9506 7.0282 7.2161 7.2772 8.0058 8.0152 11.7545 11.9228 12.1651 12.3037 12.5293 12.5887 12.6013 12.6467 16.2517 16.2878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3302-0.0000 ( 3080 PWs) bands (ev): -3.2964 -3.2921 -3.0259 -3.0195 2.6544 2.7559 3.0211 3.0569 3.6101 3.6998 3.8392 3.9321 4.0735 4.1198 4.2391 4.3546 4.4162 4.4656 5.3629 5.4500 5.5888 5.6969 6.4682 6.4796 6.5382 6.6503 6.7098 6.7677 6.8254 6.8437 7.1218 7.1408 12.3183 12.3360 12.6405 12.6722 13.7571 13.7586 14.2319 14.2331 15.8082 15.8456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3302 0.1135 ( 3092 PWs) bands (ev): -3.2552 -3.2517 -3.0567 -3.0515 2.5895 2.6788 2.9631 2.9986 3.4445 3.4476 3.7189 3.9268 4.0938 4.1610 4.2276 4.3967 4.4161 4.5106 5.4506 5.5473 5.8447 5.9233 6.4780 6.5115 6.5618 6.6854 6.7334 6.8303 7.0272 7.0332 7.4589 7.4757 11.9467 11.9560 12.3618 12.4072 12.6739 12.7191 13.0580 13.0650 17.2734 17.3051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3302-0.2269 ( 3100 PWs) bands (ev): -3.1863 -3.1834 -3.1155 -3.1112 2.5188 2.5948 2.8956 2.9211 3.3267 3.3367 3.7384 3.9513 4.1009 4.1019 4.2354 4.3486 4.3724 4.4215 5.6665 5.7275 5.9674 6.0468 6.4740 6.5436 6.5716 6.6869 6.7413 6.8347 7.5087 7.5276 7.7683 7.7743 11.2031 11.2749 11.5702 11.6263 12.5419 12.5503 12.6437 12.6498 17.7424 17.7545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000-0.0000 ( 3107 PWs) bands (ev): -3.8927 -3.8917 -2.8355 -2.8327 2.2227 2.2420 3.0298 3.0386 3.1511 3.1651 3.8346 3.8959 4.0328 4.1393 4.2929 4.4366 5.9117 5.9175 6.1874 6.2387 6.5033 6.5090 6.5591 6.6313 6.6835 6.6979 7.6369 7.6477 8.5330 8.5333 9.8934 9.9117 9.9809 9.9810 11.1540 11.2093 11.5635 11.6135 12.5922 12.6030 13.5294 13.5325 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 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 = 0.1111-0.0000 0.1135 ( 3111 PWs) bands (ev): -3.7772 -3.7759 -3.0167 -3.0143 2.4015 2.4223 2.9641 2.9851 3.1444 3.1492 3.8185 3.8890 4.0561 4.1835 4.4515 4.6211 5.9387 5.9433 6.1790 6.2216 6.4958 6.5055 6.5922 6.6759 6.6882 6.7169 7.6983 7.7183 7.8413 7.8540 9.4896 9.4900 10.0987 10.1150 11.2277 11.2307 12.0466 12.0544 12.6802 12.6852 14.1609 14.1664 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 0.0068 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000-0.2269 ( 3092 PWs) bands (ev): -3.5572 -3.5555 -3.2988 -3.2971 2.6321 2.6404 2.8369 2.8977 3.1221 3.1415 3.8073 3.8854 4.0682 4.1921 4.7321 4.9157 5.9432 5.9446 6.1475 6.1642 6.4622 6.4959 6.6284 6.6946 6.7328 6.7554 7.2353 7.2513 7.8435 7.8441 9.0747 9.0750 10.3434 10.3595 10.9089 10.9258 12.4999 12.5148 12.8765 12.8927 14.2478 14.2571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1101-0.0000 ( 3103 PWs) bands (ev): -3.7830 -3.7816 -2.8136 -2.8086 2.3501 2.3989 3.0149 3.0910 3.1399 3.2424 3.8139 3.9322 3.9922 4.1668 4.3106 4.4436 5.6250 5.7401 6.1125 6.1611 6.2428 6.3605 6.5126 6.5228 6.6362 6.6598 7.1625 7.1721 8.4644 8.4799 8.8578 8.8816 10.1230 10.1336 11.3569 11.3657 12.3710 12.4299 12.8847 12.9626 14.0836 14.0933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1101 0.1135 ( 3099 PWs) bands (ev): -3.6737 -3.6722 -2.9760 -2.9718 2.4683 2.5340 2.9525 3.0101 3.1210 3.2454 3.8012 3.9258 4.0194 4.2375 4.4683 4.6175 5.6860 5.8462 6.0968 6.1556 6.2421 6.3712 6.5023 6.5302 6.6473 6.6695 7.1462 7.1588 7.7850 7.8151 8.9675 8.9782 10.2650 10.2788 11.2718 11.2776 12.2695 12.3265 13.4159 13.4345 14.2081 14.2202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1101-0.2269 ( 3094 PWs) bands (ev): -3.4645 -3.4624 -3.2364 -3.2326 2.6065 2.7338 2.8518 2.8811 3.1047 3.2393 3.7937 3.9231 4.0338 4.2482 4.7784 4.9226 5.5590 5.7276 6.1769 6.2017 6.2635 6.3828 6.5139 6.5435 6.6669 6.6872 7.1336 7.1685 7.4960 7.5172 8.5605 8.5737 10.4932 10.5088 11.0123 11.0265 13.0680 13.2729 13.5878 13.7686 14.0561 14.0736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2201-0.0000 ( 3089 PWs) bands (ev): -3.4919 -3.4893 -2.7900 -2.7830 2.6014 2.7436 3.0280 3.0845 3.3676 3.4897 3.8563 3.9500 3.9769 4.1120 4.2889 4.3460 4.8079 4.9063 5.8048 5.8303 6.2588 6.2687 6.3882 6.5196 6.5938 6.6372 6.7147 6.7623 7.6401 7.6576 7.7667 7.7995 10.5214 10.5295 11.3778 11.3913 13.0850 13.1356 13.5754 13.6370 16.1789 16.1974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2201 0.1135 ( 3091 PWs) bands (ev): -3.4047 -3.4023 -2.8983 -2.8924 2.5700 2.7116 3.0130 3.0704 3.2903 3.4181 3.8349 3.9457 4.0222 4.2239 4.3031 4.4007 5.0421 5.1754 5.6253 5.6776 6.2632 6.2791 6.4118 6.5333 6.6090 6.6673 6.7230 6.7907 7.3012 7.3449 8.3027 8.3147 10.6362 10.6459 11.2404 11.2591 11.9586 11.9978 13.9389 13.9450 16.1630 16.1780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2201-0.2269 ( 3092 PWs) bands (ev): -3.2384 -3.2348 -3.0864 -3.0809 2.5433 2.6840 3.0149 3.0451 3.2235 3.3554 3.8297 3.9533 4.0506 4.2672 4.4686 4.6491 4.8227 5.0433 5.7191 5.7681 6.3036 6.3271 6.4290 6.5289 6.6088 6.6780 6.8215 6.8776 7.4983 7.5556 8.0273 8.0438 10.8044 10.8234 11.1596 11.1641 12.1463 12.2656 12.5952 12.6832 16.3443 16.3785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3302-0.0000 ( 3085 PWs) bands (ev): -3.1362 -3.1314 -2.8724 -2.8660 2.7107 2.8148 3.1266 3.2236 3.6098 3.6870 3.8121 3.9312 3.9754 4.0788 4.1841 4.3677 4.5774 4.6882 5.4485 5.5351 5.6488 5.7444 6.4107 6.4196 6.6018 6.6663 6.7188 6.7623 7.0147 7.0687 7.1369 7.1595 10.9578 10.9666 11.2706 11.2817 13.7794 13.8125 14.2296 14.2586 15.9303 15.9865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3302 0.1135 ( 3094 PWs) bands (ev): -3.0963 -3.0918 -2.9027 -2.8975 2.6613 2.7568 3.1087 3.1779 3.4560 3.5311 3.7118 3.9082 3.9623 4.1084 4.1698 4.2984 4.5325 4.6269 5.5730 5.6440 5.9121 5.9840 6.4087 6.4440 6.6256 6.7030 6.7392 6.8437 7.1117 7.1857 7.5598 7.5860 11.0062 11.0158 11.2137 11.2348 12.2224 12.2529 13.0924 13.1131 17.2247 17.2611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3302-0.2269 ( 3092 PWs) bands (ev): -3.0299 -3.0236 -2.9607 -2.9563 2.6079 2.6939 3.0838 3.1043 3.3218 3.4304 3.7202 3.9059 3.9826 4.1076 4.1724 4.3117 4.3710 4.4577 5.7568 5.7986 6.0544 6.1215 6.4072 6.4645 6.6315 6.7109 6.7416 6.8523 7.6521 7.7101 7.8121 7.8363 10.9936 11.0279 11.2137 11.2452 11.4649 11.5659 11.7880 11.9079 17.3005 17.3525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000-0.0000 ( 3113 PWs) bands (ev): -3.3967 -3.3950 -2.4355 -2.4304 2.5437 2.5948 3.1688 3.2540 3.2724 3.4018 3.6562 3.7731 3.9249 4.0976 4.2937 4.4993 5.9061 5.9575 6.1550 6.1593 6.3080 6.3184 6.3607 6.3757 6.7068 6.7333 7.7992 7.8109 8.2978 8.3087 8.8155 8.8255 9.3107 9.3513 10.2149 10.2168 11.7984 11.8185 12.8696 12.8773 14.3591 14.3717 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 0.9997 0.9944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.1135 ( 3099 PWs) bands (ev): -3.2879 -3.2858 -2.5978 -2.5934 2.6636 2.7111 3.1423 3.1677 3.2986 3.3463 3.6125 3.7510 3.9235 4.0677 4.5645 4.7456 5.9276 5.9700 6.1779 6.1830 6.3311 6.3344 6.3675 6.3747 6.6992 6.7285 7.9514 7.9671 8.1253 8.1391 8.4548 8.4579 9.1183 9.1272 9.8660 9.8674 12.4166 12.4294 13.0473 13.0596 14.4263 14.4290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000-0.2269 ( 3088 PWs) bands (ev): -3.0770 -3.0743 -2.8599 -2.8564 2.8253 2.8370 3.0146 3.1925 3.2460 3.2972 3.5846 3.7379 3.9205 4.0519 4.8680 5.0485 5.9494 5.9814 6.1871 6.2126 6.3149 6.3500 6.4044 6.4572 6.6437 6.7105 7.5403 7.5763 8.2186 8.2316 8.6547 8.6581 8.7471 8.7738 9.4638 9.4644 12.9128 12.9333 13.4596 13.4602 13.9712 14.0394 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 0.0434 0.0415 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1101-0.0000 ( 3094 PWs) bands (ev): -3.2909 -3.2888 -2.4089 -2.4026 2.6658 2.7245 3.1437 3.2203 3.3160 3.4434 3.6502 3.7415 3.8754 4.1903 4.3327 4.5363 5.7182 5.8748 5.9984 6.0624 6.2317 6.3012 6.4062 6.4481 6.6525 6.6859 7.3187 7.3335 8.1685 8.1748 8.7341 8.7391 9.2230 9.2428 9.3687 9.3820 12.6026 12.6655 13.3582 13.4233 14.3245 14.3435 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 0.9801 0.9488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1101 0.1135 ( 3096 PWs) bands (ev): -3.1882 -3.1858 -2.5549 -2.5495 2.7489 2.8152 3.1227 3.2086 3.2440 3.4152 3.5779 3.7241 3.8695 4.1524 4.6162 4.7718 5.7504 5.9214 6.0104 6.0639 6.2279 6.3103 6.4014 6.4719 6.6439 6.6815 7.4347 7.4500 8.0804 8.1083 8.3316 8.3476 8.7907 8.8112 9.6872 9.6986 12.6392 12.7145 13.7190 13.7546 14.7343 14.7557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1101-0.2269 ( 3092 PWs) bands (ev): -2.9883 -2.9851 -2.7970 -2.7923 2.8398 2.9463 3.0636 3.1519 3.2251 3.3622 3.5275 3.7125 3.8643 4.1383 4.9278 5.0748 5.7010 5.8607 6.0685 6.1148 6.2139 6.2554 6.4164 6.5358 6.6144 6.6712 7.5800 7.6134 7.7634 7.8044 8.3379 8.3546 8.6137 8.6331 9.3982 9.4177 13.2834 13.4910 13.8794 14.0629 14.5945 14.6518 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 0.8489 0.5726 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2201-0.0000 ( 3082 PWs) bands (ev): -3.0113 -3.0081 -2.3721 -2.3646 2.8194 2.9775 3.0799 3.2280 3.4268 3.5284 3.7950 3.8007 3.8881 4.2138 4.3468 4.5273 5.2142 5.3579 5.8882 5.9268 6.2103 6.2747 6.3738 6.4327 6.5046 6.5722 6.6714 6.7129 7.8184 7.8260 8.3411 8.3765 8.4970 8.5044 9.2221 9.2275 13.3015 13.3692 13.6681 13.7270 15.0950 15.1295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2201 0.1135 ( 3089 PWs) bands (ev): -2.9303 -2.9268 -2.4705 -2.4640 2.7951 2.9733 3.0879 3.2762 3.3846 3.5044 3.6761 3.7619 3.8941 4.2008 4.4464 4.5777 5.2877 5.4487 5.8629 5.9060 6.2400 6.3070 6.4477 6.5029 6.5300 6.5971 6.7033 6.7545 7.5233 7.5700 8.3661 8.3775 8.7034 8.7154 9.3955 9.4074 12.3646 12.3938 14.0008 14.0289 15.0666 15.1083 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 0.8730 0.7413 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2201-0.2269 ( 3084 PWs) bands (ev): -2.7727 -2.7676 -2.6461 -2.6405 2.7716 2.9481 3.1734 3.2466 3.4055 3.4643 3.5430 3.7344 3.8943 4.1920 4.6239 4.7672 5.0697 5.2631 5.9766 5.9930 6.2509 6.3249 6.4976 6.5196 6.5847 6.6266 6.8184 6.8452 7.6808 7.7507 8.0284 8.0467 8.8424 8.8560 9.4132 9.4266 12.5607 12.7078 12.8949 12.9982 15.2834 15.3098 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 0.6505 0.4115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3302-0.0000 ( 3087 PWs) bands (ev): -2.6745 -2.6686 -2.4337 -2.4274 2.7453 2.8710 3.1323 3.3351 3.6309 3.7610 3.8680 3.9582 4.0784 4.1353 4.3087 4.4362 4.9944 5.1435 5.6253 5.6924 5.8307 5.8593 6.2893 6.3756 6.5743 6.6849 6.7785 6.8207 7.1549 7.1789 7.4597 7.5131 8.8638 8.8685 9.1234 9.1298 13.8374 13.8811 14.1139 14.1374 15.0975 15.1608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3302 0.1135 ( 3087 PWs) bands (ev): -2.6384 -2.6322 -2.4622 -2.4570 2.7246 2.8475 3.1734 3.3826 3.6198 3.7486 3.8606 3.9032 3.9527 4.0973 4.1820 4.2610 4.7977 4.9081 5.7644 5.8242 6.0364 6.0699 6.3358 6.3886 6.6070 6.7008 6.7582 6.8079 7.2806 7.3401 7.8397 7.8747 8.9765 8.9911 9.1695 9.1852 12.5518 12.5732 13.2988 13.3050 15.3072 15.3312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3302-0.2269 ( 3096 PWs) bands (ev): -2.5775 -2.5670 -2.5178 -2.5132 2.7032 2.8233 3.2486 3.4753 3.5736 3.6199 3.7411 3.8169 3.9028 4.1258 4.1888 4.2825 4.5370 4.6706 5.8482 5.9255 6.1515 6.2394 6.3500 6.4107 6.6084 6.6529 6.7501 6.8164 7.6746 7.7171 8.0471 8.0760 9.0773 9.0960 9.3602 9.3860 11.8927 11.9712 12.1955 12.2605 15.0700 15.0771 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 0.9892 0.9322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 3075 PWs) bands (ev): -2.6460 -2.6443 -1.8919 -1.8856 2.7335 2.8116 3.2565 3.3537 3.4154 3.4584 3.6374 3.6819 3.7719 3.8016 4.5267 4.6249 5.4656 5.6849 5.9498 5.9606 6.0215 6.1358 6.1398 6.1774 6.6048 6.6765 7.0325 7.0701 7.5481 7.5744 8.9886 8.9916 9.3385 9.3693 10.4082 10.4202 12.4843 12.5085 12.5508 12.5912 13.6784 13.6854 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 0.9978 0.9792 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1135 ( 3081 PWs) bands (ev): -2.5544 -2.5525 -2.0136 -2.0079 2.8093 2.8896 3.2326 3.2470 3.4288 3.4658 3.5160 3.6091 3.7703 3.8502 4.5937 4.6939 5.5845 5.7619 5.9571 5.9782 6.0844 6.1459 6.1688 6.2253 6.5791 6.6418 7.1149 7.1415 7.5119 7.5387 9.0706 9.0732 9.1188 9.1332 10.1769 10.1804 12.0206 12.0262 13.2499 13.3026 13.9443 13.9486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.2269 ( 3084 PWs) bands (ev): -2.3734 -2.3718 -2.2241 -2.2184 2.9440 3.0342 3.0817 3.1281 3.3840 3.4318 3.5125 3.5703 3.7850 3.9032 4.6300 4.7307 5.6339 5.7465 5.9555 5.9874 6.1538 6.1991 6.3192 6.4059 6.4569 6.5158 7.1544 7.2162 7.8634 7.8643 8.3750 8.3900 9.3271 9.3318 9.8495 9.8509 12.5925 12.8258 12.8525 13.1223 13.7484 13.7589 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 0.9990 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1101-0.0000 ( 3069 PWs) bands (ev): -2.5477 -2.5457 -1.8550 -1.8482 2.8053 2.9015 3.1439 3.2279 3.3795 3.4058 3.5953 3.7516 3.8467 3.9525 4.7207 4.7948 5.4400 5.6576 5.8982 5.9758 6.0095 6.0464 6.1359 6.2320 6.5819 6.6428 7.0164 7.0274 7.5222 7.5537 8.2225 8.2439 9.2444 9.2783 9.5946 9.6406 12.7697 12.8302 12.9155 12.9934 14.0281 14.0707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1101 0.1135 ( 3086 PWs) bands (ev): -2.4618 -2.4596 -1.9654 -1.9592 2.8703 2.9710 3.1333 3.2226 3.3357 3.3886 3.5341 3.5998 3.8510 4.0253 4.7640 4.8553 5.5275 5.7210 5.8921 5.9266 6.0205 6.0859 6.2042 6.2758 6.5571 6.6087 7.0989 7.1087 7.4742 7.5072 8.3079 8.3349 8.9045 8.9111 9.7418 9.7688 12.3167 12.3278 13.4457 13.5520 14.2093 14.2887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1101-0.2269 ( 3086 PWs) bands (ev): -2.2910 -2.2890 -2.1604 -2.1542 2.9799 3.0478 3.1409 3.1678 3.2677 3.3717 3.4515 3.4964 3.8801 4.0851 4.8125 4.9076 5.5778 5.7025 5.8743 5.9519 6.0324 6.0923 6.2886 6.3730 6.4770 6.5247 7.1415 7.1745 7.6028 7.6163 8.4157 8.4399 8.6839 8.6923 9.5098 9.5341 12.6078 12.7584 12.9107 13.0892 14.5944 14.6501 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 0.0015 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2201-0.0000 ( 3088 PWs) bands (ev): -2.2912 -2.2881 -1.7880 -1.7807 2.7931 2.8822 2.9550 3.0879 3.3862 3.5742 3.7322 3.9325 4.0343 4.1021 4.9301 5.0339 5.4689 5.6943 5.7325 5.8112 5.9193 6.0333 6.1148 6.2274 6.5830 6.6504 6.7532 6.8124 7.3846 7.4125 7.6196 7.6398 8.3641 8.3717 8.8322 8.8469 12.8767 12.9635 13.0615 13.1319 13.9236 13.9601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2201 0.1135 ( 3079 PWs) bands (ev): -2.2247 -2.2214 -1.8646 -1.8579 2.7896 2.9044 2.9828 3.1511 3.3746 3.5419 3.6772 3.8173 4.0593 4.1835 4.9052 5.0022 5.4223 5.5938 5.6577 5.7229 6.0286 6.0956 6.2183 6.2880 6.5750 6.6430 6.8102 6.8570 7.1894 7.2044 7.8387 7.8605 8.2464 8.2512 9.1333 9.1576 12.8647 12.8901 13.1423 13.2056 13.6264 13.6781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2201-0.2269 ( 3070 PWs) bands (ev): -2.0917 -2.0879 -2.0081 -2.0014 2.7853 2.9113 3.0424 3.2414 3.3555 3.5009 3.5850 3.7152 4.0894 4.2491 4.9279 5.0330 5.3578 5.5171 5.5917 5.7598 6.0027 6.0983 6.1655 6.2956 6.5578 6.6229 6.8721 6.9076 7.0758 7.0865 8.0008 8.0145 8.5086 8.5180 9.1073 9.1407 12.4943 12.5285 12.9119 13.0015 14.3516 14.4324 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3302-0.0000 ( 3082 PWs) bands (ev): -1.9927 -1.9873 -1.8036 -1.7975 2.5549 2.6448 2.9695 3.1253 3.6235 3.7930 3.9185 4.0694 4.0958 4.2677 4.9877 5.0922 5.3671 5.4623 5.6349 5.7490 5.9105 5.9440 6.0102 6.1674 6.5780 6.6007 6.8367 6.8848 7.1380 7.1864 7.6601 7.6961 7.8176 7.9051 7.9545 8.0050 12.9823 12.9963 13.2237 13.2804 13.4271 13.4679 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3302 0.1135 ( 3089 PWs) bands (ev): -1.9645 -1.9587 -1.8280 -1.8226 2.5582 2.6504 3.0221 3.1935 3.6292 3.7851 3.8742 4.0734 4.1304 4.2484 4.8643 4.9419 5.1613 5.3247 5.5190 5.6732 5.8442 5.9427 6.1503 6.2759 6.5209 6.5604 6.7342 6.8270 7.1699 7.1784 7.7646 7.7949 8.0702 8.0977 8.4035 8.4226 12.6709 12.7122 12.8278 12.8618 14.0055 14.0141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3302-0.2269 ( 3084 PWs) bands (ev): -1.9130 -1.9032 -1.8771 -1.8730 2.5616 2.6560 3.0885 3.2899 3.6308 3.7480 3.8173 4.0202 4.1830 4.2716 4.7831 4.8028 4.9642 5.1294 5.5260 5.6551 5.8313 5.9209 6.1802 6.3273 6.4876 6.5525 6.6628 6.7979 7.1487 7.1596 7.8043 7.8293 8.4322 8.4504 8.7562 8.7978 12.5618 12.5719 12.8184 12.8476 13.6679 13.7294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000-0.0000 ( 3064 PWs) bands (ev): -1.8599 -1.8597 -1.5394 -1.5350 2.6717 2.7439 2.8914 2.9742 3.2911 3.3239 3.5269 3.5819 3.8109 3.8203 4.4468 4.4564 5.3839 5.4615 5.9451 5.9759 6.0063 6.0617 6.0887 6.0955 6.4349 6.4657 6.9463 7.0101 7.5446 7.5658 8.5266 8.5415 9.7520 9.7626 10.2885 10.3050 12.6247 12.6352 13.0717 13.0935 14.4271 14.4447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.1135 ( 3070 PWs) bands (ev): -1.8143 -1.8141 -1.5821 -1.5778 2.7171 2.7841 2.9694 3.0351 3.2649 3.2929 3.5220 3.5609 3.6625 3.6724 4.2263 4.2342 5.4829 5.5540 5.9444 5.9779 6.0619 6.0993 6.1264 6.1922 6.4067 6.4336 7.0362 7.0726 7.8342 7.8443 8.8442 8.8601 9.8206 9.8311 10.2384 10.2536 11.5915 11.5949 12.6038 12.6268 14.4636 14.4735 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000-0.2269 ( 3088 PWs) bands (ev): -1.7334 -1.7309 -1.6624 -1.6559 2.7764 2.8400 3.0750 3.0880 3.2066 3.2628 3.4915 3.5201 3.5844 3.5932 3.9831 4.0171 5.5461 5.6154 5.9437 5.9788 6.0627 6.1054 6.2214 6.2862 6.3715 6.3884 7.0910 7.1188 8.4147 8.4299 8.9787 8.9904 9.9281 9.9441 10.1578 10.1676 11.1376 11.1935 11.5969 11.6662 14.6241 14.6405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1101-0.0000 ( 3067 PWs) bands (ev): -1.7764 -1.7761 -1.4811 -1.4765 2.6976 2.7452 2.7973 2.8661 3.2782 3.3874 3.4706 3.6046 3.8746 3.9330 4.6347 4.7257 5.3692 5.4383 5.8672 5.9188 6.0548 6.1021 6.1070 6.1582 6.4139 6.4547 6.9348 6.9857 7.5262 7.5456 8.5047 8.5210 8.9997 9.0253 9.5398 9.5930 12.6692 12.6934 12.9687 13.0194 14.4401 14.4442 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1101 0.1135 ( 3084 PWs) bands (ev): -1.7345 -1.7341 -1.5207 -1.5162 2.7349 2.7744 2.8249 2.8823 3.3183 3.4034 3.4915 3.5955 3.7494 3.7996 4.4234 4.4984 5.4459 5.5043 5.8515 5.9114 6.0052 6.0425 6.2149 6.2294 6.4033 6.4427 7.0120 7.0415 7.7842 7.7951 8.7033 8.7215 9.1608 9.1886 9.5460 9.5866 11.8215 11.8368 12.5624 12.6034 14.7276 14.7737 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1101-0.2269 ( 3092 PWs) bands (ev): -1.6599 -1.6574 -1.5952 -1.5883 2.7759 2.8120 2.8571 2.8976 3.3314 3.3997 3.5113 3.6220 3.6618 3.7334 4.1921 4.2571 5.5017 5.5585 5.8508 5.9218 5.9565 5.9916 6.2571 6.2895 6.3961 6.4358 7.0568 7.0804 8.1408 8.1562 8.8280 8.8587 9.2805 9.3240 9.6930 9.7123 11.3515 11.3926 11.8238 11.8692 14.6941 14.7423 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 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2201-0.0000 ( 3074 PWs) bands (ev): -1.5662 -1.5657 -1.3499 -1.3452 2.4647 2.5118 2.7649 2.8659 3.4540 3.5048 3.6022 3.7332 4.0408 4.1097 4.8427 4.9989 5.3448 5.3886 5.8272 5.8666 6.0784 6.1181 6.2178 6.2790 6.5145 6.5941 6.8541 6.8756 7.4469 7.4670 7.9552 7.9772 8.2864 8.3044 8.4861 8.5286 12.4282 12.4894 12.5181 12.5577 13.1497 13.1742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2201 0.1135 ( 3080 PWs) bands (ev): -1.5358 -1.5353 -1.3797 -1.3748 2.4735 2.5182 2.8096 2.9101 3.4613 3.5605 3.6546 3.7473 3.9679 4.0504 4.7223 4.8227 5.3497 5.3838 5.7820 5.7988 5.9418 6.0169 6.1916 6.2981 6.4642 6.5476 6.8947 6.9018 7.5131 7.5357 8.1481 8.1720 8.3842 8.4004 8.6433 8.6785 12.1330 12.1668 12.4481 12.4643 13.6617 13.6805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2201-0.2269 ( 3090 PWs) bands (ev): -1.4821 -1.4794 -1.4352 -1.4276 2.4822 2.5247 2.8630 2.9625 3.4596 3.6029 3.6810 3.8165 3.9059 4.0037 4.5734 4.6186 5.3534 5.3874 5.7630 5.7750 5.8494 5.8835 6.2022 6.2942 6.4400 6.5247 6.9088 6.9179 7.5027 7.5354 8.2435 8.2697 8.4989 8.5170 8.9388 8.9687 11.9514 11.9798 12.4605 12.4747 13.9492 13.9797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3302-0.0000 ( 3081 PWs) bands (ev): -1.3487 -1.3479 -1.2663 -1.2614 2.2350 2.2637 2.8090 2.8833 3.6506 3.7251 3.8049 3.8772 4.1782 4.2223 4.7956 4.8860 5.2640 5.3405 5.8712 5.9444 6.0547 6.1047 6.2749 6.3633 6.6029 6.7114 6.9963 7.0397 7.3170 7.3575 7.5366 7.5495 7.6995 7.7562 7.9830 8.0195 12.0557 12.0628 12.1578 12.1834 12.5038 12.5412 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3302 0.1135 ( 3097 PWs) bands (ev): -1.3384 -1.3379 -1.2780 -1.2726 2.2541 2.2838 2.8649 2.9446 3.6557 3.7471 3.8153 3.9233 4.1829 4.2418 4.7619 4.8206 5.1722 5.2683 5.7929 5.8843 5.9703 6.0420 6.1102 6.2574 6.5240 6.6157 6.9155 6.9548 7.1983 7.2560 7.7016 7.7170 7.9025 7.9573 8.0697 8.0912 12.2095 12.2242 12.6030 12.6303 12.9627 12.9829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3302-0.2269 ( 3090 PWs) bands (ev): -1.3227 -1.3197 -1.2977 -1.2893 2.2738 2.3047 2.9282 3.0154 3.6584 3.7638 3.8219 3.9772 4.1860 4.2628 4.7239 4.7360 5.0679 5.1828 5.7232 5.8042 5.8729 5.9524 6.0599 6.2328 6.4798 6.5807 6.8645 6.9059 7.0865 7.1528 7.7052 7.7068 7.9953 8.0218 8.3004 8.3233 12.8036 12.8540 13.2867 13.3534 13.5545 13.5817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4217 ev ! total energy = -264.07055580 Ry Harris-Foulkes estimate = -264.07055580 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -148.20601638 Ry hartree contribution = 107.40866238 Ry xc contribution = -100.49361185 Ry ewald contribution = -122.77950036 Ry smearing contrib. (-TS) = -0.00008958 Ry convergence has been achieved in 10 iterations Writing output data file CuAgTe2.save init_run : 2.68s CPU 3.20s WALL ( 1 calls) electrons : 80.85s CPU 85.18s WALL ( 1 calls) Called by init_run: wfcinit : 2.26s CPU 2.51s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 66.70s CPU 69.52s WALL ( 11 calls) sum_band : 12.90s CPU 13.67s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.05s WALL ( 11 calls) newd : 0.85s CPU 0.89s WALL ( 11 calls) mix_rho : 0.03s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.11s WALL ( 1380 calls) cegterg : 64.27s CPU 66.91s WALL ( 660 calls) Called by sum_band: sum_band:bec : 2.92s CPU 3.00s WALL ( 660 calls) addusdens : 0.28s CPU 0.30s WALL ( 11 calls) Called by *egterg: h_psi : 40.81s CPU 43.32s WALL ( 2597 calls) s_psi : 2.44s CPU 2.49s WALL ( 2597 calls) g_psi : 0.02s CPU 0.04s WALL ( 1877 calls) cdiaghg : 12.66s CPU 12.29s WALL ( 2477 calls) cegterg:over : 4.29s CPU 4.38s WALL ( 1877 calls) cegterg:upda : 0.12s CPU 0.44s WALL ( 1877 calls) cegterg:last : 0.05s CPU 0.21s WALL ( 660 calls) Called by h_psi: h_psi:vloc : 35.44s CPU 37.40s WALL ( 2597 calls) h_psi:vnl : 5.36s CPU 5.88s WALL ( 2597 calls) add_vuspsi : 2.22s CPU 2.47s WALL ( 2597 calls) General routines calbec : 4.09s CPU 4.48s WALL ( 3257 calls) fft : 0.23s CPU 0.26s WALL ( 335 calls) ffts : 0.06s CPU 0.06s WALL ( 88 calls) fftw : 43.51s CPU 45.77s WALL ( 360600 calls) interpolate : 0.11s CPU 0.10s WALL ( 88 calls) Parallel routines fft_scatter : 39.63s CPU 40.15s WALL ( 361023 calls) PWSCF : 1m31.73s CPU 1m39.40s WALL This run was terminated on: 18: 1:59 3Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=