Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:18:53 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 26 8 2096 822 145 Max 51 27 9 2100 837 149 Sum 1767 955 303 75517 29857 5295 bravais-lattice index = 14 lattice parameter (alat) = 10.4752 a.u. unit-cell volume = 756.5066 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 4 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 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)= 10.475159 celldm(2)= 1.000000 celldm(3)= 1.112170 celldm(4)= 0.274538 celldm(5)= 0.274538 celldm(6)= 0.785819 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.785819 0.618457 0.000000 ) a(3) = ( 0.305333 0.105742 1.064196 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.270613 -0.160663 ) b(2) = ( 0.000000 1.616928 -0.160663 ) b(3) = ( 0.000000 0.000000 0.939676 ) PseudoPot. # 1 for S read from file: /users/gautes/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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ni 10.00 58.69340 Ni( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 99 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2349191), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.4698382), wk = 0.0051020 k( 4) = ( 0.0000000 0.2309898 -0.0229518), wk = 0.0102041 k( 5) = ( 0.0000000 0.2309898 0.2119673), wk = 0.0102041 k( 6) = ( 0.0000000 0.2309898 -0.4927900), wk = 0.0102041 k( 7) = ( 0.0000000 0.2309898 -0.2578709), wk = 0.0102041 k( 8) = ( 0.0000000 0.4619795 -0.0459036), wk = 0.0102041 k( 9) = ( 0.0000000 0.4619795 0.1890155), wk = 0.0102041 k( 10) = ( 0.0000000 0.4619795 -0.5157418), wk = 0.0102041 k( 11) = ( 0.0000000 0.4619795 -0.2808227), wk = 0.0102041 k( 12) = ( 0.0000000 0.6929693 -0.0688554), wk = 0.0102041 k( 13) = ( 0.0000000 0.6929693 0.1660637), wk = 0.0102041 k( 14) = ( 0.0000000 0.6929693 -0.5386936), wk = 0.0102041 k( 15) = ( 0.0000000 0.6929693 -0.3037745), wk = 0.0102041 k( 16) = ( 0.1428571 -0.1815161 -0.0229518), wk = 0.0102041 k( 17) = ( 0.1428571 -0.1815161 0.2119673), wk = 0.0102041 k( 18) = ( 0.1428571 -0.1815161 -0.4927900), wk = 0.0102041 k( 19) = ( 0.1428571 -0.1815161 -0.2578709), wk = 0.0102041 k( 20) = ( 0.1428571 0.0494736 -0.0459036), wk = 0.0102041 k( 21) = ( 0.1428571 0.0494736 0.1890155), wk = 0.0102041 k( 22) = ( 0.1428571 0.0494736 -0.5157418), wk = 0.0102041 k( 23) = ( 0.1428571 0.0494736 -0.2808227), wk = 0.0102041 k( 24) = ( 0.1428571 0.2804634 -0.0688554), wk = 0.0102041 k( 25) = ( 0.1428571 0.2804634 0.1660637), wk = 0.0102041 k( 26) = ( 0.1428571 0.2804634 -0.5386936), wk = 0.0102041 k( 27) = ( 0.1428571 0.2804634 -0.3037745), wk = 0.0102041 k( 28) = ( 0.1428571 0.5114532 -0.0918072), wk = 0.0102041 k( 29) = ( 0.1428571 0.5114532 0.1431119), wk = 0.0102041 k( 30) = ( 0.1428571 0.5114532 -0.5616454), wk = 0.0102041 k( 31) = ( 0.1428571 0.5114532 -0.3267263), wk = 0.0102041 k( 32) = ( 0.1428571 -0.8744854 0.0459036), wk = 0.0102041 k( 33) = ( 0.1428571 -0.8744854 0.2808227), wk = 0.0102041 k( 34) = ( 0.1428571 -0.8744854 -0.4239346), wk = 0.0102041 k( 35) = ( 0.1428571 -0.8744854 -0.1890155), wk = 0.0102041 k( 36) = ( 0.1428571 -0.6434957 0.0229518), wk = 0.0102041 k( 37) = ( 0.1428571 -0.6434957 0.2578709), wk = 0.0102041 k( 38) = ( 0.1428571 -0.6434957 -0.4468864), wk = 0.0102041 k( 39) = ( 0.1428571 -0.6434957 -0.2119673), wk = 0.0102041 k( 40) = ( 0.1428571 -0.4125059 0.0000000), wk = 0.0102041 k( 41) = ( 0.1428571 -0.4125059 0.2349191), wk = 0.0102041 k( 42) = ( 0.1428571 -0.4125059 -0.4698382), wk = 0.0102041 k( 43) = ( 0.1428571 -0.4125059 -0.2349191), wk = 0.0102041 k( 44) = ( 0.2857143 -0.3630323 -0.0459036), wk = 0.0102041 k( 45) = ( 0.2857143 -0.3630323 0.1890155), wk = 0.0102041 k( 46) = ( 0.2857143 -0.3630323 -0.5157418), wk = 0.0102041 k( 47) = ( 0.2857143 -0.3630323 -0.2808227), wk = 0.0102041 k( 48) = ( 0.2857143 -0.1320425 -0.0688554), wk = 0.0102041 k( 49) = ( 0.2857143 -0.1320425 0.1660637), wk = 0.0102041 k( 50) = ( 0.2857143 -0.1320425 -0.5386936), wk = 0.0102041 k( 51) = ( 0.2857143 -0.1320425 -0.3037745), wk = 0.0102041 k( 52) = ( 0.2857143 0.0989473 -0.0918072), wk = 0.0102041 k( 53) = ( 0.2857143 0.0989473 0.1431119), wk = 0.0102041 k( 54) = ( 0.2857143 0.0989473 -0.5616454), wk = 0.0102041 k( 55) = ( 0.2857143 0.0989473 -0.3267263), wk = 0.0102041 k( 56) = ( 0.2857143 0.3299370 -0.1147590), wk = 0.0102041 k( 57) = ( 0.2857143 0.3299370 0.1201601), wk = 0.0102041 k( 58) = ( 0.2857143 0.3299370 -0.5845972), wk = 0.0102041 k( 59) = ( 0.2857143 0.3299370 -0.3496781), wk = 0.0102041 k( 60) = ( 0.2857143 -1.0560016 0.0229518), wk = 0.0102041 k( 61) = ( 0.2857143 -1.0560016 0.2578709), wk = 0.0102041 k( 62) = ( 0.2857143 -1.0560016 -0.4468864), wk = 0.0102041 k( 63) = ( 0.2857143 -1.0560016 -0.2119673), wk = 0.0102041 k( 64) = ( 0.2857143 -0.8250118 0.0000000), wk = 0.0102041 k( 65) = ( 0.2857143 -0.8250118 0.2349191), wk = 0.0102041 k( 66) = ( 0.2857143 -0.8250118 -0.4698382), wk = 0.0102041 k( 67) = ( 0.2857143 -0.8250118 -0.2349191), wk = 0.0102041 k( 68) = ( 0.2857143 -0.5940220 -0.0229518), wk = 0.0102041 k( 69) = ( 0.2857143 -0.5940220 0.2119673), wk = 0.0102041 k( 70) = ( 0.2857143 -0.5940220 -0.4927900), wk = 0.0102041 k( 71) = ( 0.2857143 -0.5940220 -0.2578709), wk = 0.0102041 k( 72) = ( 0.4285714 -0.5445484 -0.0688554), wk = 0.0102041 k( 73) = ( 0.4285714 -0.5445484 0.1660637), wk = 0.0102041 k( 74) = ( 0.4285714 -0.5445484 -0.5386936), wk = 0.0102041 k( 75) = ( 0.4285714 -0.5445484 -0.3037745), wk = 0.0102041 k( 76) = ( 0.4285714 -0.3135587 -0.0918072), wk = 0.0102041 k( 77) = ( 0.4285714 -0.3135587 0.1431119), wk = 0.0102041 k( 78) = ( 0.4285714 -0.3135587 -0.5616454), wk = 0.0102041 k( 79) = ( 0.4285714 -0.3135587 -0.3267263), wk = 0.0102041 k( 80) = ( 0.4285714 -0.0825689 -0.1147590), wk = 0.0102041 k( 81) = ( 0.4285714 -0.0825689 0.1201601), wk = 0.0102041 k( 82) = ( 0.4285714 -0.0825689 -0.5845972), wk = 0.0102041 k( 83) = ( 0.4285714 -0.0825689 -0.3496781), wk = 0.0102041 k( 84) = ( 0.4285714 0.1484209 -0.1377108), wk = 0.0102041 k( 85) = ( 0.4285714 0.1484209 0.0972083), wk = 0.0102041 k( 86) = ( 0.4285714 0.1484209 -0.6075490), wk = 0.0102041 k( 87) = ( 0.4285714 0.1484209 -0.3726299), wk = 0.0102041 k( 88) = ( 0.4285714 -1.2375177 0.0000000), wk = 0.0102041 k( 89) = ( 0.4285714 -1.2375177 0.2349191), wk = 0.0102041 k( 90) = ( 0.4285714 -1.2375177 -0.4698382), wk = 0.0102041 k( 91) = ( 0.4285714 -1.2375177 -0.2349191), wk = 0.0102041 k( 92) = ( 0.4285714 -1.0065280 -0.0229518), wk = 0.0102041 k( 93) = ( 0.4285714 -1.0065280 0.2119673), wk = 0.0102041 k( 94) = ( 0.4285714 -1.0065280 -0.4927900), wk = 0.0102041 k( 95) = ( 0.4285714 -1.0065280 -0.2578709), wk = 0.0102041 k( 96) = ( 0.4285714 -0.7755382 -0.0459036), wk = 0.0102041 k( 97) = ( 0.4285714 -0.7755382 0.1890155), wk = 0.0102041 k( 98) = ( 0.4285714 -0.7755382 -0.5157418), wk = 0.0102041 k( 99) = ( 0.4285714 -0.7755382 -0.2808227), wk = 0.0102041 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0102041 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0102041 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0102041 k( 7) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0102041 k( 8) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0102041 k( 9) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0102041 k( 10) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0102041 k( 11) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0102041 k( 12) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0102041 k( 13) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0102041 k( 14) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0102041 k( 15) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0102041 k( 16) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0102041 k( 17) = ( 0.1428571 0.0000000 0.2500000), wk = 0.0102041 k( 18) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0102041 k( 19) = ( 0.1428571 0.0000000 -0.2500000), wk = 0.0102041 k( 20) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0102041 k( 21) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0102041 k( 22) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0102041 k( 23) = ( 0.1428571 0.1428571 -0.2500000), wk = 0.0102041 k( 24) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0102041 k( 25) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0102041 k( 26) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0102041 k( 27) = ( 0.1428571 0.2857143 -0.2500000), wk = 0.0102041 k( 28) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0102041 k( 29) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0102041 k( 30) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0102041 k( 31) = ( 0.1428571 0.4285714 -0.2500000), wk = 0.0102041 k( 32) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0102041 k( 33) = ( 0.1428571 -0.4285714 0.2500000), wk = 0.0102041 k( 34) = ( 0.1428571 -0.4285714 -0.5000000), wk = 0.0102041 k( 35) = ( 0.1428571 -0.4285714 -0.2500000), wk = 0.0102041 k( 36) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0102041 k( 37) = ( 0.1428571 -0.2857143 0.2500000), wk = 0.0102041 k( 38) = ( 0.1428571 -0.2857143 -0.5000000), wk = 0.0102041 k( 39) = ( 0.1428571 -0.2857143 -0.2500000), wk = 0.0102041 k( 40) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0102041 k( 41) = ( 0.1428571 -0.1428571 0.2500000), wk = 0.0102041 k( 42) = ( 0.1428571 -0.1428571 -0.5000000), wk = 0.0102041 k( 43) = ( 0.1428571 -0.1428571 -0.2500000), wk = 0.0102041 k( 44) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0102041 k( 45) = ( 0.2857143 0.0000000 0.2500000), wk = 0.0102041 k( 46) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0102041 k( 47) = ( 0.2857143 0.0000000 -0.2500000), wk = 0.0102041 k( 48) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0102041 k( 49) = ( 0.2857143 0.1428571 0.2500000), wk = 0.0102041 k( 50) = ( 0.2857143 0.1428571 -0.5000000), wk = 0.0102041 k( 51) = ( 0.2857143 0.1428571 -0.2500000), wk = 0.0102041 k( 52) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0102041 k( 53) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0102041 k( 54) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0102041 k( 55) = ( 0.2857143 0.2857143 -0.2500000), wk = 0.0102041 k( 56) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0102041 k( 57) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0102041 k( 58) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0102041 k( 59) = ( 0.2857143 0.4285714 -0.2500000), wk = 0.0102041 k( 60) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0102041 k( 61) = ( 0.2857143 -0.4285714 0.2500000), wk = 0.0102041 k( 62) = ( 0.2857143 -0.4285714 -0.5000000), wk = 0.0102041 k( 63) = ( 0.2857143 -0.4285714 -0.2500000), wk = 0.0102041 k( 64) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0102041 k( 65) = ( 0.2857143 -0.2857143 0.2500000), wk = 0.0102041 k( 66) = ( 0.2857143 -0.2857143 -0.5000000), wk = 0.0102041 k( 67) = ( 0.2857143 -0.2857143 -0.2500000), wk = 0.0102041 k( 68) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0102041 k( 69) = ( 0.2857143 -0.1428571 0.2500000), wk = 0.0102041 k( 70) = ( 0.2857143 -0.1428571 -0.5000000), wk = 0.0102041 k( 71) = ( 0.2857143 -0.1428571 -0.2500000), wk = 0.0102041 k( 72) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0102041 k( 73) = ( 0.4285714 -0.0000000 0.2500000), wk = 0.0102041 k( 74) = ( 0.4285714 -0.0000000 -0.5000000), wk = 0.0102041 k( 75) = ( 0.4285714 -0.0000000 -0.2500000), wk = 0.0102041 k( 76) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0102041 k( 77) = ( 0.4285714 0.1428571 0.2500000), wk = 0.0102041 k( 78) = ( 0.4285714 0.1428571 -0.5000000), wk = 0.0102041 k( 79) = ( 0.4285714 0.1428571 -0.2500000), wk = 0.0102041 k( 80) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0102041 k( 81) = ( 0.4285714 0.2857143 0.2500000), wk = 0.0102041 k( 82) = ( 0.4285714 0.2857143 -0.5000000), wk = 0.0102041 k( 83) = ( 0.4285714 0.2857143 -0.2500000), wk = 0.0102041 k( 84) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0102041 k( 85) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0102041 k( 86) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0102041 k( 87) = ( 0.4285714 0.4285714 -0.2500000), wk = 0.0102041 k( 88) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0102041 k( 89) = ( 0.4285714 -0.4285714 0.2500000), wk = 0.0102041 k( 90) = ( 0.4285714 -0.4285714 -0.5000000), wk = 0.0102041 k( 91) = ( 0.4285714 -0.4285714 -0.2500000), wk = 0.0102041 k( 92) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0102041 k( 93) = ( 0.4285714 -0.2857143 0.2500000), wk = 0.0102041 k( 94) = ( 0.4285714 -0.2857143 -0.5000000), wk = 0.0102041 k( 95) = ( 0.4285714 -0.2857143 -0.2500000), wk = 0.0102041 k( 96) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0102041 k( 97) = ( 0.4285714 -0.1428571 0.2500000), wk = 0.0102041 k( 98) = ( 0.4285714 -0.1428571 -0.5000000), wk = 0.0102041 k( 99) = ( 0.4285714 -0.1428571 -0.2500000), wk = 0.0102041 Dense grid: 75517 G-vectors FFT dimensions: ( 64, 64, 72) Smooth grid: 29857 G-vectors FFT dimensions: ( 45, 45, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 226, 48) NL pseudopotentials 0.27 Mb ( 113, 158) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2097) G-vector shells 0.02 Mb ( 2065) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 226, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.23 Mb ( 158, 2, 48) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 39.99959, renormalised to 40.00000 Starting wfc are 66 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 60.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 19.1 secs total energy = -207.24131590 Ry Harris-Foulkes estimate = -208.35617295 Ry estimated scf accuracy < 1.42942250 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-03, avg # of iterations = 5.4 total cpu time spent up to now is 37.3 secs total energy = -203.86336555 Ry Harris-Foulkes estimate = -210.61584081 Ry estimated scf accuracy < 44.12454478 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-03, avg # of iterations = 3.6 total cpu time spent up to now is 52.9 secs total energy = -207.66857266 Ry Harris-Foulkes estimate = -208.47743236 Ry estimated scf accuracy < 2.77945418 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-03, avg # of iterations = 2.1 total cpu time spent up to now is 64.0 secs total energy = -208.03007365 Ry Harris-Foulkes estimate = -208.07011824 Ry estimated scf accuracy < 0.13784342 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-04, avg # of iterations = 2.8 total cpu time spent up to now is 74.8 secs total energy = -208.03870524 Ry Harris-Foulkes estimate = -208.05055110 Ry estimated scf accuracy < 0.07824438 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 83.6 secs total energy = -208.04020044 Ry Harris-Foulkes estimate = -208.04354573 Ry estimated scf accuracy < 0.01488047 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-05, avg # of iterations = 2.4 total cpu time spent up to now is 93.6 secs total energy = -208.04161636 Ry Harris-Foulkes estimate = -208.04211396 Ry estimated scf accuracy < 0.00198526 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-06, avg # of iterations = 5.5 total cpu time spent up to now is 106.7 secs total energy = -208.04178826 Ry Harris-Foulkes estimate = -208.04198854 Ry estimated scf accuracy < 0.00050427 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 2.9 total cpu time spent up to now is 118.4 secs total energy = -208.04189520 Ry Harris-Foulkes estimate = -208.04191255 Ry estimated scf accuracy < 0.00004743 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 2.0 total cpu time spent up to now is 128.4 secs total energy = -208.04190171 Ry Harris-Foulkes estimate = -208.04190273 Ry estimated scf accuracy < 0.00000312 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-09, avg # of iterations = 2.6 total cpu time spent up to now is 139.7 secs total energy = -208.04190232 Ry Harris-Foulkes estimate = -208.04190243 Ry estimated scf accuracy < 0.00000027 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-10, avg # of iterations = 3.2 total cpu time spent up to now is 152.2 secs total energy = -208.04190239 Ry Harris-Foulkes estimate = -208.04190241 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-10, avg # of iterations = 2.0 total cpu time spent up to now is 161.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3723 PWs) bands (ev): -14.7898 -14.7898 -14.3505 -14.3505 -10.6097 -10.6097 -10.4636 -10.4636 -4.5738 -4.5738 -3.8889 -3.8889 -2.4578 -2.4578 -1.4636 -1.4636 -0.9882 -0.9882 -0.9315 -0.9315 -0.0315 -0.0315 -0.0133 -0.0133 1.2158 1.2158 1.3487 1.3487 2.1793 2.1793 2.2576 2.2576 2.7315 2.7315 2.8241 2.8241 2.9505 2.9505 4.5192 4.5192 4.6093 4.6093 7.2714 7.2714 7.6694 7.6694 8.4309 8.4309 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 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 0.2349 ( 3712 PWs) bands (ev): -14.7763 -14.7763 -14.3636 -14.3636 -10.6173 -10.6173 -10.4674 -10.4674 -4.5724 -4.5724 -3.8921 -3.8921 -2.2752 -2.2752 -1.4108 -1.4108 -0.9695 -0.9695 -0.8987 -0.8987 -0.2840 -0.2840 -0.0712 -0.0712 1.1830 1.1830 1.3496 1.3496 2.0305 2.0305 2.1714 2.1714 2.7580 2.7580 2.8328 2.8328 2.9451 2.9451 4.5680 4.5680 4.7199 4.7199 7.5237 7.5237 7.7421 7.7421 8.7186 8.7186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4698 ( 3728 PWs) bands (ev): -14.7619 -14.7619 -14.3777 -14.3777 -10.6249 -10.6249 -10.4712 -10.4712 -4.5708 -4.5708 -3.8921 -3.8921 -2.0861 -2.0861 -1.2586 -1.2586 -0.9790 -0.9790 -0.8623 -0.8623 -0.6011 -0.6011 -0.1176 -0.1176 1.0477 1.0477 1.3487 1.3487 1.9471 1.9471 2.1493 2.1493 2.7599 2.7599 2.8383 2.8383 2.9383 2.9383 4.6149 4.6149 4.7947 4.7947 7.8850 7.8850 8.0239 8.0239 8.5584 8.5584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2310-0.0230 ( 3718 PWs) bands (ev): -14.7509 -14.7509 -14.3548 -14.3548 -10.5821 -10.5821 -10.4409 -10.4409 -4.4538 -4.4538 -3.7890 -3.7890 -2.3715 -2.3715 -1.5251 -1.5251 -1.1984 -1.1984 -1.0454 -1.0454 -0.2657 -0.2657 0.0031 0.0031 1.2127 1.2127 1.3246 1.3246 1.5731 1.5731 2.0336 2.0336 2.7895 2.7895 2.9134 2.9134 3.1605 3.1605 4.3870 4.3870 4.6657 4.6657 7.4734 7.4734 7.8295 7.8295 8.5169 8.5169 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 0.3125 0.3125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2310 0.2120 ( 3711 PWs) bands (ev): -14.7400 -14.7400 -14.3653 -14.3653 -10.6194 -10.6194 -10.4094 -10.4094 -4.4533 -4.4533 -3.8073 -3.8073 -2.2134 -2.2134 -1.5540 -1.5540 -1.1586 -1.1586 -1.0514 -1.0514 -0.3664 -0.3664 -0.1025 -0.1025 1.1838 1.1838 1.3951 1.3951 1.5802 1.5802 2.0155 2.0155 2.7774 2.7774 2.8740 2.8740 3.1777 3.1777 4.3192 4.3192 4.7086 4.7086 7.5482 7.5482 7.9871 7.9871 8.6490 8.6490 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 0.9851 0.9851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2310-0.4928 ( 3724 PWs) bands (ev): -14.7262 -14.7262 -14.3788 -14.3788 -10.6051 -10.6051 -10.4355 -10.4355 -4.4587 -4.4587 -3.7960 -3.7960 -2.0920 -2.0920 -1.4051 -1.4051 -1.2454 -1.2454 -1.0153 -1.0153 -0.3825 -0.3825 -0.2649 -0.2649 1.1059 1.1059 1.3982 1.3982 1.5736 1.5736 1.8887 1.8887 2.7981 2.7981 2.8725 2.8725 3.1727 3.1727 4.3021 4.3021 4.7203 4.7203 7.8441 7.8441 8.1490 8.1490 8.6303 8.6303 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 0.9957 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2310-0.2579 ( 3723 PWs) bands (ev): -14.7379 -14.7379 -14.3675 -14.3675 -10.5514 -10.5514 -10.4833 -10.4833 -4.4593 -4.4593 -3.7801 -3.7801 -2.2557 -2.2557 -1.4203 -1.4203 -1.2301 -1.2301 -0.9953 -0.9953 -0.3945 -0.3945 -0.0760 -0.0760 1.1531 1.1531 1.3342 1.3342 1.5737 1.5737 1.8927 1.8927 2.8077 2.8077 2.9132 2.9132 3.1610 3.1610 4.3193 4.3193 4.7092 4.7092 7.8026 7.8026 7.8397 7.8397 8.6474 8.6474 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 0.9851 0.9851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4620-0.0459 ( 3729 PWs) bands (ev): -14.6514 -14.6514 -14.3764 -14.3764 -10.5147 -10.5147 -10.3891 -10.3891 -4.1391 -4.1391 -3.5411 -3.5411 -2.2672 -2.2672 -1.7568 -1.7568 -1.4509 -1.4509 -1.3123 -1.3123 -0.7521 -0.7521 -0.1830 -0.1830 0.9025 0.9025 1.0834 1.0834 1.5011 1.5011 1.7088 1.7088 2.7986 2.7986 2.9218 2.9218 3.2607 3.2607 4.3027 4.3027 4.6058 4.6058 7.8698 7.8698 7.9514 7.9514 8.3572 8.3572 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 0.9955 0.9955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4620 0.1890 ( 3717 PWs) bands (ev): -14.6446 -14.6446 -14.3825 -14.3825 -10.5548 -10.5548 -10.3495 -10.3495 -4.1354 -4.1354 -3.5687 -3.5687 -2.1759 -2.1759 -1.9277 -1.9277 -1.4462 -1.4462 -1.2990 -1.2990 -0.6587 -0.6587 -0.1498 -0.1498 0.8783 0.8783 1.0265 1.0265 1.5682 1.5682 1.7787 1.7787 2.7953 2.7953 2.8753 2.8753 3.2627 3.2627 4.2942 4.2942 4.6162 4.6162 7.7435 7.7435 7.9319 7.9319 8.4433 8.4433 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 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4620-0.5157 ( 3730 PWs) bands (ev): -14.6344 -14.6344 -14.3921 -14.3921 -10.5378 -10.5378 -10.3731 -10.3731 -4.1581 -4.1581 -3.5469 -3.5469 -2.2669 -2.2669 -1.8066 -1.8066 -1.4908 -1.4908 -1.3246 -1.3246 -0.4546 -0.4546 -0.2071 -0.2071 0.8902 0.8902 1.0027 1.0027 1.5974 1.5974 1.7838 1.7838 2.7907 2.7907 2.8584 2.8584 3.2879 3.2879 4.0700 4.0700 4.5370 4.5370 7.7904 7.7904 8.0612 8.0612 8.3384 8.3384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4620-0.2808 ( 3738 PWs) bands (ev): -14.6417 -14.6417 -14.3855 -14.3855 -10.4696 -10.4696 -10.4408 -10.4408 -4.1608 -4.1608 -3.5190 -3.5190 -2.3486 -2.3486 -1.5977 -1.5977 -1.5001 -1.5001 -1.3255 -1.3255 -0.7375 -0.7375 -0.0995 -0.0995 0.9106 0.9106 1.0579 1.0579 1.5569 1.5569 1.6803 1.6803 2.7977 2.7977 2.9067 2.9067 3.2781 3.2781 4.0877 4.0877 4.5253 4.5253 7.9243 7.9243 8.1136 8.1136 8.2429 8.2429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6930-0.0689 ( 3727 PWs) bands (ev): -14.5326 -14.5326 -14.4321 -14.4321 -10.4549 -10.4549 -10.3467 -10.3467 -3.7698 -3.7698 -3.3487 -3.3487 -2.4984 -2.4984 -1.7683 -1.7683 -1.6790 -1.6790 -1.4659 -1.4659 -0.9832 -0.9832 -0.5664 -0.5664 0.6603 0.6603 0.9368 0.9368 1.5079 1.5079 1.8739 1.8739 2.7535 2.7535 2.8353 2.8353 3.1425 3.1425 4.1776 4.1776 4.6357 4.6357 7.7190 7.7190 7.8927 7.8927 8.2746 8.2746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6930 0.1661 ( 3726 PWs) bands (ev): -14.5307 -14.5307 -14.4334 -14.4334 -10.4693 -10.4693 -10.3312 -10.3312 -3.7652 -3.7652 -3.3525 -3.3525 -2.5453 -2.5453 -2.0063 -2.0063 -1.6902 -1.6902 -1.4846 -1.4846 -0.6907 -0.6907 -0.3868 -0.3868 0.6210 0.6210 0.8707 0.8707 1.5565 1.5565 1.8791 1.8791 2.7286 2.7286 2.8247 2.8247 3.1411 3.1411 4.3181 4.3181 4.5687 4.5687 7.6251 7.6251 7.7655 7.7655 8.2124 8.2124 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 0.9863 0.9863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6930-0.5387 ( 3727 PWs) bands (ev): -14.5257 -14.5257 -14.4376 -14.4376 -10.4538 -10.4538 -10.3477 -10.3477 -3.7954 -3.7954 -3.3032 -3.3032 -2.6619 -2.6619 -2.0854 -2.0854 -1.6752 -1.6752 -1.5332 -1.5332 -0.4821 -0.4821 -0.1935 -0.1935 0.5918 0.5918 0.8489 0.8489 1.5434 1.5434 1.9784 1.9784 2.6560 2.6560 2.8183 2.8183 3.1376 3.1376 4.3115 4.3115 4.4154 4.4154 7.6143 7.6143 7.6937 7.6937 8.0825 8.0825 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 0.9915 0.9915 0.0532 0.0532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6930-0.3038 ( 3735 PWs) bands (ev): -14.5278 -14.5278 -14.4362 -14.4362 -10.4325 -10.4325 -10.3701 -10.3701 -3.8004 -3.8004 -3.2975 -3.2975 -2.6257 -2.6257 -1.8901 -1.8901 -1.6594 -1.6594 -1.5342 -1.5342 -0.7721 -0.7721 -0.3135 -0.3135 0.6422 0.6422 0.8774 0.8774 1.5172 1.5172 1.9697 1.9697 2.7007 2.7007 2.8243 2.8243 3.1394 3.1394 4.1626 4.1626 4.4923 4.4923 7.6611 7.6611 7.8316 7.8316 8.1516 8.1516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1815-0.0230 ( 3718 PWs) bands (ev): -14.7509 -14.7509 -14.3548 -14.3548 -10.5821 -10.5821 -10.4409 -10.4409 -4.4538 -4.4538 -3.7890 -3.7890 -2.3715 -2.3715 -1.5251 -1.5251 -1.1984 -1.1984 -1.0454 -1.0454 -0.2657 -0.2657 0.0031 0.0031 1.2127 1.2127 1.3246 1.3246 1.5731 1.5731 2.0336 2.0336 2.7895 2.7895 2.9134 2.9134 3.1605 3.1605 4.3870 4.3870 4.6657 4.6657 7.4734 7.4734 7.8295 7.8295 8.5169 8.5169 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 0.3125 0.3125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1815 0.2120 ( 3711 PWs) bands (ev): -14.7400 -14.7400 -14.3653 -14.3653 -10.6194 -10.6194 -10.4094 -10.4094 -4.4533 -4.4533 -3.8073 -3.8073 -2.2134 -2.2134 -1.5540 -1.5540 -1.1586 -1.1586 -1.0514 -1.0514 -0.3664 -0.3664 -0.1025 -0.1025 1.1838 1.1838 1.3951 1.3951 1.5802 1.5802 2.0155 2.0155 2.7774 2.7774 2.8740 2.8740 3.1777 3.1777 4.3192 4.3192 4.7086 4.7086 7.5482 7.5482 7.9871 7.9871 8.6490 8.6490 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 0.9851 0.9851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1815-0.4928 ( 3724 PWs) bands (ev): -14.7262 -14.7262 -14.3788 -14.3788 -10.6051 -10.6051 -10.4355 -10.4355 -4.4587 -4.4587 -3.7960 -3.7960 -2.0920 -2.0920 -1.4051 -1.4051 -1.2454 -1.2454 -1.0153 -1.0153 -0.3825 -0.3825 -0.2649 -0.2649 1.1059 1.1059 1.3982 1.3982 1.5736 1.5736 1.8887 1.8887 2.7981 2.7981 2.8725 2.8725 3.1727 3.1727 4.3021 4.3021 4.7203 4.7203 7.8441 7.8441 8.1490 8.1490 8.6303 8.6303 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 0.9957 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1815-0.2579 ( 3723 PWs) bands (ev): -14.7379 -14.7379 -14.3675 -14.3675 -10.5514 -10.5514 -10.4833 -10.4833 -4.4593 -4.4593 -3.7801 -3.7801 -2.2557 -2.2557 -1.4203 -1.4203 -1.2301 -1.2301 -0.9953 -0.9953 -0.3945 -0.3945 -0.0760 -0.0760 1.1531 1.1531 1.3342 1.3342 1.5737 1.5737 1.8927 1.8927 2.8077 2.8077 2.9132 2.9132 3.1610 3.1610 4.3193 4.3193 4.7092 4.7092 7.8026 7.8026 7.8397 7.8397 8.6474 8.6474 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 0.9851 0.9851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0495-0.0459 ( 3728 PWs) bands (ev): -14.7781 -14.7781 -14.3504 -14.3504 -10.6447 -10.6447 -10.4865 -10.4865 -4.4153 -4.4153 -3.7983 -3.7983 -2.4342 -2.4342 -1.5355 -1.5355 -1.1749 -1.1749 -0.9433 -0.9433 -0.1020 -0.1020 -0.0037 -0.0037 1.0992 1.0992 1.4437 1.4437 2.0897 2.0897 2.1661 2.1661 2.8279 2.8279 2.9697 2.9697 3.0600 3.0600 4.4958 4.4958 4.5323 4.5323 7.3826 7.3826 7.7141 7.7141 8.6758 8.6758 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0495 0.1890 ( 3722 PWs) bands (ev): -14.7677 -14.7677 -14.3602 -14.3602 -10.7151 -10.7151 -10.4185 -10.4185 -4.4144 -4.4144 -3.8239 -3.8239 -2.2487 -2.2487 -1.5658 -1.5658 -1.1916 -1.1916 -0.9043 -0.9043 -0.2783 -0.2783 -0.1593 -0.1593 1.2010 1.2010 1.4597 1.4597 2.1361 2.1361 2.1955 2.1955 2.8154 2.8154 2.9262 2.9262 3.0200 3.0200 4.5022 4.5022 4.5488 4.5488 7.3748 7.3748 7.9771 7.9771 8.8518 8.8518 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0495-0.5157 ( 3715 PWs) bands (ev): -14.7524 -14.7524 -14.3751 -14.3751 -10.7048 -10.7048 -10.4438 -10.4438 -4.4213 -4.4213 -3.7899 -3.7899 -2.1224 -2.1224 -1.3972 -1.3972 -1.1007 -1.1007 -0.8701 -0.8701 -0.6328 -0.6328 -0.1958 -0.1958 1.0459 1.0459 1.4525 1.4525 1.9435 1.9435 2.1217 2.1217 2.8324 2.8324 2.9500 2.9500 3.0348 3.0348 4.5781 4.5781 4.6908 4.6908 7.6948 7.6948 8.2761 8.2761 8.6936 8.6936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0495-0.2808 ( 3722 PWs) bands (ev): -14.7636 -14.7636 -14.3645 -14.3645 -10.6104 -10.6104 -10.5358 -10.5358 -4.4221 -4.4221 -3.7681 -3.7681 -2.3017 -2.3017 -1.4221 -1.4221 -1.1309 -1.1309 -0.9132 -0.9132 -0.2628 -0.2628 -0.1329 -0.1329 0.9573 0.9573 1.4372 1.4372 1.8772 1.8772 2.1132 2.1132 2.8370 2.8370 2.9840 2.9840 3.0714 3.0714 4.5742 4.5742 4.6911 4.6911 7.6210 7.6210 7.8800 7.8800 8.7589 8.7589 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 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 = 0.1429 0.2805-0.0689 ( 3733 PWs) bands (ev): -14.7311 -14.7311 -14.3555 -14.3555 -10.6392 -10.6392 -10.4772 -10.4772 -4.1585 -4.1585 -3.6350 -3.6350 -2.3662 -2.3662 -1.6686 -1.6686 -1.3992 -1.3992 -1.1315 -1.1315 -0.3771 -0.3771 -0.0347 -0.0347 1.0175 1.0175 1.3972 1.3972 1.7102 1.7102 2.0806 2.0806 2.8166 2.8166 3.0278 3.0278 3.2514 3.2514 4.3035 4.3035 4.5274 4.5274 7.7051 7.7051 7.9287 7.9287 8.7210 8.7210 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 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2805 0.1661 ( 3715 PWs) bands (ev): -14.7232 -14.7232 -14.3626 -14.3626 -10.7187 -10.7187 -10.3960 -10.3960 -4.1561 -4.1561 -3.6627 -3.6627 -2.2169 -2.2169 -1.7547 -1.7547 -1.4415 -1.4415 -1.0916 -1.0916 -0.4659 -0.4659 -0.1433 -0.1433 1.1273 1.1273 1.4187 1.4187 1.7091 1.7091 2.1880 2.1880 2.8064 2.8064 2.9693 2.9693 3.2626 3.2626 4.2889 4.2889 4.5600 4.5600 7.5955 7.5955 8.0856 8.0856 8.7819 8.7819 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 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2805-0.5387 ( 3725 PWs) bands (ev): -14.7099 -14.7099 -14.3752 -14.3752 -10.7177 -10.7177 -10.4084 -10.4084 -4.1770 -4.1770 -3.6107 -3.6107 -2.2149 -2.2149 -1.5955 -1.5955 -1.3491 -1.3491 -1.1776 -1.1776 -0.4261 -0.4261 -0.3272 -0.3272 1.0007 1.0007 1.4479 1.4479 1.6865 1.6865 2.0625 2.0625 2.8099 2.8099 3.0203 3.0203 3.2887 3.2887 4.2218 4.2218 4.6204 4.6204 7.7516 7.7516 8.3388 8.3388 8.7215 8.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2805-0.3038 ( 3733 PWs) bands (ev): -14.7184 -14.7184 -14.3676 -14.3676 -10.6312 -10.6312 -10.4966 -10.4966 -4.1780 -4.1780 -3.5864 -3.5864 -2.3428 -2.3428 -1.5458 -1.5458 -1.3318 -1.3318 -1.1327 -1.1327 -0.4965 -0.4965 -0.0982 -0.0982 0.8978 0.8978 1.4208 1.4208 1.6976 1.6976 1.9431 1.9431 2.8201 2.8201 3.0716 3.0716 3.2808 3.2808 4.2566 4.2566 4.5738 4.5738 7.7835 7.7835 8.2115 8.2115 8.6773 8.6773 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5115-0.0918 ( 3733 PWs) bands (ev): -14.6311 -14.6311 -14.3802 -14.3802 -10.5642 -10.5642 -10.4198 -10.4198 -3.7664 -3.7664 -3.4299 -3.4299 -2.3958 -2.3958 -1.8655 -1.8655 -1.6327 -1.6327 -1.3498 -1.3498 -0.8072 -0.8072 -0.3160 -0.3160 0.9972 0.9972 1.0491 1.0491 1.4411 1.4411 2.0853 2.0853 2.7693 2.7693 2.9212 2.9212 3.2805 3.2805 4.1491 4.1491 4.4675 4.4675 7.8044 7.8044 8.0757 8.0757 8.2820 8.2820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5115 0.1431 ( 3724 PWs) bands (ev): -14.6267 -14.6267 -14.3837 -14.3837 -10.6259 -10.6259 -10.3553 -10.3553 -3.7655 -3.7655 -3.4237 -3.4237 -2.3744 -2.3744 -1.9315 -1.9315 -1.7723 -1.7723 -1.3623 -1.3623 -0.6779 -0.6779 -0.2508 -0.2508 1.0018 1.0018 1.0424 1.0424 1.4360 1.4360 2.1441 2.1441 2.7333 2.7333 2.8882 2.8882 3.2578 3.2578 4.2939 4.2939 4.5649 4.5649 7.7852 7.7852 7.9210 7.9210 8.2040 8.2040 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 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5115-0.5616 ( 3724 PWs) bands (ev): -14.6181 -14.6181 -14.3915 -14.3915 -10.6298 -10.6298 -10.3562 -10.3562 -3.8016 -3.8016 -3.3547 -3.3547 -2.4982 -2.4982 -1.8259 -1.8259 -1.7833 -1.7833 -1.4646 -1.4646 -0.4263 -0.4263 -0.2739 -0.2739 0.9309 0.9309 1.0334 1.0334 1.4091 1.4091 2.2049 2.2049 2.7001 2.7001 2.9149 2.9149 3.2871 3.2871 4.1818 4.1818 4.5031 4.5031 7.7781 7.7781 7.9806 7.9806 8.1444 8.1444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5115-0.3267 ( 3743 PWs) bands (ev): -14.6227 -14.6227 -14.3877 -14.3877 -10.5695 -10.5695 -10.4193 -10.4193 -3.8023 -3.8023 -3.3605 -3.3605 -2.5211 -2.5211 -1.7948 -1.7948 -1.5792 -1.5792 -1.4417 -1.4417 -0.7514 -0.7514 -0.1852 -0.1852 0.9001 0.9001 1.0864 1.0864 1.4087 1.4087 2.1351 2.1351 2.7426 2.7426 2.9434 2.9434 3.3084 3.3084 4.0368 4.0368 4.4106 4.4106 7.8461 7.8461 8.0773 8.0773 8.1963 8.1963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0742 0.0742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.8745 0.0459 ( 3731 PWs) bands (ev): -14.5181 -14.5181 -14.4407 -14.4407 -10.4748 -10.4748 -10.3553 -10.3553 -3.6342 -3.6342 -3.2433 -3.2433 -2.5537 -2.5537 -1.9363 -1.9363 -1.7579 -1.7579 -1.4433 -1.4433 -0.8880 -0.8880 -0.7016 -0.7016 0.7848 0.7848 0.9429 0.9429 1.3607 1.3607 2.1078 2.1078 2.7072 2.7072 2.8413 2.8413 3.1411 3.1411 4.1586 4.1586 4.5280 4.5280 7.5767 7.5767 7.8352 7.8352 8.2829 8.2829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.8745 0.2808 ( 3729 PWs) bands (ev): -14.5178 -14.5178 -14.4402 -14.4402 -10.4958 -10.4958 -10.3327 -10.3327 -3.6534 -3.6534 -3.1826 -3.1826 -2.6345 -2.6345 -1.9817 -1.9817 -1.9185 -1.9185 -1.5557 -1.5557 -0.5805 -0.5805 -0.5114 -0.5114 0.7075 0.7075 0.9233 0.9233 1.4106 1.4106 2.1192 2.1192 2.6443 2.6443 2.8638 2.8638 3.1444 3.1444 4.2168 4.2168 4.5872 4.5872 7.4841 7.4841 7.7295 7.7295 8.1763 8.1763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.8745-0.4239 ( 3732 PWs) bands (ev): -14.5148 -14.5148 -14.4425 -14.4425 -10.4955 -10.4955 -10.3333 -10.3333 -3.6384 -3.6384 -3.2023 -3.2023 -2.6968 -2.6968 -2.0868 -2.0868 -1.9341 -1.9341 -1.5922 -1.5922 -0.4452 -0.4452 -0.2303 -0.2303 0.7005 0.7005 0.8663 0.8663 1.4328 1.4328 2.0619 2.0619 2.6403 2.6403 2.8703 2.8703 3.1459 3.1459 4.3513 4.3513 4.4284 4.4284 7.5163 7.5163 7.5931 7.5931 8.0920 8.0920 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 0.8622 0.8622 0.0212 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.8745-0.1890 ( 3735 PWs) bands (ev): -14.5150 -14.5150 -14.4430 -14.4430 -10.4743 -10.4743 -10.3561 -10.3561 -3.6191 -3.6191 -3.2628 -3.2628 -2.6198 -2.6198 -1.9748 -1.9748 -1.8894 -1.8894 -1.5067 -1.5067 -0.7064 -0.7064 -0.4039 -0.4039 0.7986 0.7986 0.8470 0.8470 1.4052 1.4052 2.0707 2.0707 2.6949 2.6949 2.8565 2.8565 3.1441 3.1441 4.2834 4.2834 4.3688 4.3688 7.5527 7.5527 7.7625 7.7625 8.1705 8.1705 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 0.9989 0.9989 0.6342 0.6342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6435 0.0230 ( 3734 PWs) bands (ev): -14.5430 -14.5430 -14.4265 -14.4265 -10.4449 -10.4449 -10.3334 -10.3334 -3.9540 -3.9540 -3.2916 -3.2916 -2.3442 -2.3442 -1.8841 -1.8841 -1.6842 -1.6842 -1.3806 -1.3806 -1.0618 -1.0618 -0.4364 -0.4364 0.6847 0.6847 0.9190 0.9190 1.3728 1.3728 1.8205 1.8205 2.8010 2.8010 2.8864 2.8864 3.1511 3.1511 4.3445 4.3445 4.5559 4.5559 7.7128 7.7128 7.9400 7.9400 8.1169 8.1169 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 0.9120 0.9120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6435 0.2579 ( 3725 PWs) bands (ev): -14.5379 -14.5379 -14.4308 -14.4308 -10.4209 -10.4209 -10.3584 -10.3584 -3.9687 -3.9687 -3.2990 -3.2990 -2.4051 -2.4051 -1.9393 -1.9393 -1.7661 -1.7661 -1.4467 -1.4467 -0.8149 -0.8149 -0.2392 -0.2392 0.6315 0.6315 0.9393 0.9393 1.4347 1.4347 1.8573 1.8573 2.7717 2.7717 2.8637 2.8637 3.1512 3.1512 4.1901 4.1901 4.5127 4.5127 7.6634 7.6634 7.8775 7.8775 7.9745 7.9745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6435-0.4469 ( 3731 PWs) bands (ev): -14.5338 -14.5338 -14.4343 -14.4343 -10.4114 -10.4114 -10.3678 -10.3678 -3.9638 -3.9638 -3.3443 -3.3443 -2.3931 -2.3931 -2.0563 -2.0563 -1.8486 -1.8486 -1.4464 -1.4464 -0.5347 -0.5347 -0.1565 -0.1565 0.6021 0.6021 0.9423 0.9423 1.5578 1.5578 1.7931 1.7931 2.7548 2.7548 2.8432 2.8432 3.1520 3.1520 4.2264 4.2264 4.3806 4.3806 7.6368 7.6368 7.7110 7.7110 7.9484 7.9484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4216 0.4216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6435-0.2120 ( 3728 PWs) bands (ev): -14.5391 -14.5391 -14.4296 -14.4296 -10.4403 -10.4403 -10.3380 -10.3380 -3.9490 -3.9490 -3.3340 -3.3340 -2.3310 -2.3310 -2.0364 -2.0364 -1.7942 -1.7942 -1.3764 -1.3764 -0.8012 -0.8012 -0.2672 -0.2672 0.6694 0.6694 0.8803 0.8803 1.4564 1.4564 1.8015 1.8015 2.7724 2.7724 2.8791 2.8791 3.1525 3.1525 4.3858 4.3858 4.4385 4.4385 7.6553 7.6553 7.7994 7.7994 8.0829 8.0829 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 0.3314 0.3314 0.0102 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4125 0.0000 ( 3721 PWs) bands (ev): -14.6601 -14.6601 -14.3750 -14.3750 -10.4953 -10.4953 -10.3722 -10.3722 -4.2753 -4.2753 -3.5912 -3.5912 -2.1930 -2.1930 -1.6473 -1.6473 -1.6220 -1.6220 -1.1432 -1.1432 -0.7408 -0.7408 -0.1026 -0.1026 0.8646 0.8646 1.0831 1.0831 1.3288 1.3288 1.7882 1.7882 2.7762 2.7762 2.9454 2.9454 3.2259 3.2259 4.3960 4.3960 4.6421 4.6421 7.7452 7.7452 8.1260 8.1260 8.1607 8.1607 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 0.1900 0.1900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4125 0.2349 ( 3726 PWs) bands (ev): -14.6511 -14.6511 -14.3834 -14.3834 -10.4885 -10.4885 -10.3838 -10.3838 -4.2820 -4.2820 -3.6079 -3.6079 -2.1653 -2.1653 -1.7583 -1.7583 -1.5145 -1.5145 -1.1397 -1.1397 -0.7119 -0.7119 -0.0762 -0.0762 0.8756 0.8756 1.1226 1.1226 1.3519 1.3519 1.7847 1.7847 2.7652 2.7652 2.9074 2.9074 3.2433 3.2433 4.2174 4.2174 4.5944 4.5944 7.8261 7.8261 8.1166 8.1166 8.2105 8.2105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4125-0.4698 ( 3732 PWs) bands (ev): -14.6415 -14.6415 -14.3925 -14.3925 -10.4796 -10.4796 -10.3973 -10.3973 -4.2888 -4.2888 -3.6242 -3.6242 -2.1007 -2.1007 -1.8254 -1.8254 -1.5407 -1.5407 -1.1540 -1.1540 -0.4836 -0.4836 -0.1922 -0.1922 0.8649 0.8649 1.1981 1.1981 1.4041 1.4041 1.7535 1.7535 2.7534 2.7534 2.8668 2.8668 3.2646 3.2646 4.0547 4.0547 4.5437 4.5437 7.8949 7.8949 8.1524 8.1524 8.2309 8.2309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4125-0.2349 ( 3726 PWs) bands (ev): -14.6511 -14.6511 -14.3834 -14.3834 -10.4885 -10.4885 -10.3838 -10.3838 -4.2820 -4.2820 -3.6079 -3.6079 -2.1653 -2.1653 -1.7583 -1.7583 -1.5145 -1.5145 -1.1397 -1.1397 -0.7119 -0.7119 -0.0762 -0.0762 0.8756 0.8756 1.1226 1.1226 1.3519 1.3519 1.7847 1.7847 2.7652 2.7652 2.9074 2.9074 3.2433 3.2433 4.2174 4.2174 4.5944 4.5944 7.8261 7.8261 8.1166 8.1166 8.2105 8.2105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3630-0.0459 ( 3729 PWs) bands (ev): -14.6514 -14.6514 -14.3764 -14.3764 -10.5147 -10.5147 -10.3891 -10.3891 -4.1391 -4.1391 -3.5411 -3.5411 -2.2672 -2.2672 -1.7568 -1.7568 -1.4509 -1.4509 -1.3123 -1.3123 -0.7521 -0.7521 -0.1830 -0.1830 0.9025 0.9025 1.0834 1.0834 1.5011 1.5011 1.7088 1.7088 2.7986 2.7986 2.9218 2.9218 3.2607 3.2607 4.3027 4.3027 4.6058 4.6058 7.8698 7.8698 7.9514 7.9514 8.3572 8.3572 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 0.9955 0.9955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3630 0.1890 ( 3717 PWs) bands (ev): -14.6446 -14.6446 -14.3825 -14.3825 -10.5548 -10.5548 -10.3495 -10.3495 -4.1354 -4.1354 -3.5687 -3.5687 -2.1759 -2.1759 -1.9277 -1.9277 -1.4462 -1.4462 -1.2990 -1.2990 -0.6587 -0.6587 -0.1498 -0.1498 0.8783 0.8783 1.0265 1.0265 1.5682 1.5682 1.7787 1.7787 2.7953 2.7953 2.8753 2.8753 3.2627 3.2627 4.2942 4.2942 4.6162 4.6162 7.7435 7.7435 7.9319 7.9319 8.4433 8.4433 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 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3630-0.5157 ( 3730 PWs) bands (ev): -14.6344 -14.6344 -14.3921 -14.3921 -10.5378 -10.5378 -10.3731 -10.3731 -4.1581 -4.1581 -3.5469 -3.5469 -2.2669 -2.2669 -1.8066 -1.8066 -1.4908 -1.4908 -1.3246 -1.3246 -0.4546 -0.4546 -0.2071 -0.2071 0.8902 0.8902 1.0027 1.0027 1.5974 1.5974 1.7838 1.7838 2.7907 2.7907 2.8584 2.8584 3.2879 3.2879 4.0700 4.0700 4.5370 4.5370 7.7904 7.7904 8.0612 8.0612 8.3384 8.3384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3630-0.2808 ( 3738 PWs) bands (ev): -14.6417 -14.6417 -14.3855 -14.3855 -10.4696 -10.4696 -10.4408 -10.4408 -4.1608 -4.1608 -3.5190 -3.5190 -2.3486 -2.3486 -1.5977 -1.5977 -1.5001 -1.5001 -1.3255 -1.3255 -0.7375 -0.7375 -0.0995 -0.0995 0.9106 0.9106 1.0579 1.0579 1.5569 1.5569 1.6803 1.6803 2.7977 2.7977 2.9067 2.9067 3.2781 3.2781 4.0877 4.0877 4.5253 4.5253 7.9243 7.9243 8.1136 8.1136 8.2429 8.2429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1320-0.0689 ( 3733 PWs) bands (ev): -14.7311 -14.7311 -14.3555 -14.3555 -10.6392 -10.6392 -10.4772 -10.4772 -4.1585 -4.1585 -3.6350 -3.6350 -2.3662 -2.3662 -1.6686 -1.6686 -1.3992 -1.3992 -1.1315 -1.1315 -0.3771 -0.3771 -0.0347 -0.0347 1.0176 1.0176 1.3972 1.3972 1.7102 1.7102 2.0806 2.0806 2.8166 2.8166 3.0278 3.0278 3.2514 3.2514 4.3035 4.3035 4.5274 4.5274 7.7051 7.7051 7.9287 7.9287 8.7210 8.7210 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 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1320 0.1661 ( 3715 PWs) bands (ev): -14.7232 -14.7232 -14.3626 -14.3626 -10.7187 -10.7187 -10.3960 -10.3960 -4.1561 -4.1561 -3.6627 -3.6627 -2.2169 -2.2169 -1.7547 -1.7547 -1.4415 -1.4415 -1.0916 -1.0916 -0.4659 -0.4659 -0.1433 -0.1433 1.1273 1.1273 1.4187 1.4187 1.7091 1.7091 2.1880 2.1880 2.8064 2.8064 2.9693 2.9693 3.2626 3.2626 4.2889 4.2889 4.5600 4.5600 7.5955 7.5955 8.0856 8.0856 8.7818 8.7819 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 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1320-0.5387 ( 3725 PWs) bands (ev): -14.7099 -14.7099 -14.3752 -14.3752 -10.7177 -10.7177 -10.4084 -10.4084 -4.1770 -4.1770 -3.6107 -3.6107 -2.2149 -2.2149 -1.5955 -1.5955 -1.3491 -1.3491 -1.1776 -1.1776 -0.4261 -0.4261 -0.3272 -0.3272 1.0007 1.0007 1.4479 1.4479 1.6865 1.6865 2.0625 2.0625 2.8099 2.8099 3.0203 3.0203 3.2887 3.2887 4.2218 4.2218 4.6204 4.6204 7.7516 7.7516 8.3388 8.3388 8.7215 8.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1320-0.3038 ( 3733 PWs) bands (ev): -14.7184 -14.7184 -14.3676 -14.3676 -10.6312 -10.6312 -10.4966 -10.4966 -4.1780 -4.1780 -3.5864 -3.5864 -2.3428 -2.3428 -1.5458 -1.5458 -1.3318 -1.3318 -1.1327 -1.1327 -0.4965 -0.4965 -0.0982 -0.0982 0.8978 0.8978 1.4208 1.4208 1.6976 1.6976 1.9431 1.9431 2.8201 2.8201 3.0716 3.0716 3.2808 3.2808 4.2566 4.2566 4.5738 4.5738 7.7835 7.7835 8.2115 8.2115 8.6773 8.6773 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0989-0.0918 ( 3730 PWs) bands (ev): -14.7510 -14.7510 -14.3508 -14.3508 -10.7269 -10.7269 -10.5316 -10.5316 -3.9900 -3.9900 -3.5600 -3.5600 -2.4216 -2.4216 -1.7968 -1.7968 -1.5176 -1.5176 -0.9695 -0.9695 -0.2350 -0.2350 -0.0139 -0.0139 0.7676 0.7676 1.5394 1.5394 2.1497 2.1497 2.2889 2.2889 2.8321 2.8321 3.0822 3.0822 3.2295 3.2295 4.3740 4.3740 4.5093 4.5093 7.7124 7.7124 7.9784 7.9784 8.7362 8.7362 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 0.5417 0.5417 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0989 0.1431 ( 3726 PWs) bands (ev): -14.7436 -14.7436 -14.3571 -14.3571 -10.8221 -10.8221 -10.4319 -10.4319 -3.9856 -3.9856 -3.5922 -3.5922 -2.2828 -2.2828 -1.8801 -1.8801 -1.5318 -1.5318 -0.9259 -0.9259 -0.3032 -0.3032 -0.2881 -0.2881 0.9594 0.9594 1.5514 1.5514 2.2991 2.2991 2.3791 2.3791 2.8484 2.8484 3.0557 3.0557 3.2204 3.2204 4.2714 4.2714 4.4548 4.4548 7.6305 7.6305 8.1785 8.1785 8.7391 8.7391 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 0.9996 0.9996 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0989-0.5616 ( 3736 PWs) bands (ev): -14.7303 -14.7303 -14.3696 -14.3696 -10.8368 -10.8368 -10.4279 -10.4279 -4.0121 -4.0121 -3.5145 -3.5145 -2.2956 -2.2956 -1.8173 -1.8173 -1.2702 -1.2702 -0.8872 -0.8872 -0.6865 -0.6865 -0.3394 -0.3394 0.9266 0.9266 1.5510 1.5510 2.1507 2.1507 2.2754 2.2754 2.8474 2.8474 3.1200 3.1200 3.2281 3.2281 4.4112 4.4112 4.5214 4.5214 7.7830 7.7830 8.5023 8.5023 8.7107 8.7107 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 0.0715 0.0715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0989-0.3267 ( 3732 PWs) bands (ev): -14.7382 -14.7382 -14.3627 -14.3627 -10.7505 -10.7505 -10.5185 -10.5185 -4.0128 -4.0128 -3.4900 -3.4900 -2.3942 -2.3942 -1.7648 -1.7648 -1.3607 -1.3607 -0.9371 -0.9371 -0.2991 -0.2991 -0.2687 -0.2687 0.6991 0.6991 1.5387 1.5387 1.9876 1.9876 2.2467 2.2467 2.8390 2.8390 3.1419 3.1419 3.2397 3.2397 4.4992 4.4992 4.5754 4.5754 7.7451 7.7451 8.3146 8.3146 8.6953 8.6953 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3299-0.1148 ( 3740 PWs) bands (ev): -14.7053 -14.7053 -14.3572 -14.3572 -10.7144 -10.7144 -10.5155 -10.5155 -3.6568 -3.6568 -3.4006 -3.4006 -2.4323 -2.4323 -2.0849 -2.0849 -1.5557 -1.5557 -1.1690 -1.1690 -0.4885 -0.4885 -0.0962 -0.0962 0.7039 0.7039 1.3706 1.3706 2.0569 2.0569 2.3696 2.3696 2.7537 2.7537 3.0152 3.0152 3.3336 3.3336 4.2399 4.2399 4.3713 4.3713 7.9139 7.9139 8.1807 8.1807 8.4197 8.4197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5910 0.5910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3299 0.1202 ( 3725 PWs) bands (ev): -14.6994 -14.6994 -14.3619 -14.3619 -10.8016 -10.8016 -10.4237 -10.4237 -3.6447 -3.6447 -3.4111 -3.4111 -2.3944 -2.3944 -2.1150 -2.1150 -1.6261 -1.6261 -1.1211 -1.1211 -0.5862 -0.5862 -0.1951 -0.1951 0.8902 0.8902 1.3805 1.3805 2.0476 2.0476 2.5191 2.5191 2.7457 2.7457 2.9588 2.9588 3.3010 3.3010 4.3267 4.3267 4.3512 4.3512 8.0589 8.0589 8.1472 8.1472 8.2126 8.2126 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 0.9745 0.9745 0.8631 0.8631 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3299-0.5846 ( 3733 PWs) bands (ev): -14.6890 -14.6890 -14.3712 -14.3712 -10.8271 -10.8271 -10.4037 -10.4037 -3.6840 -3.6840 -3.3109 -3.3109 -2.4898 -2.4898 -2.0702 -2.0702 -1.4276 -1.4276 -1.2392 -1.2392 -0.4927 -0.4927 -0.4163 -0.4163 0.8895 0.8895 1.3873 1.3873 1.9867 1.9867 2.4310 2.4310 2.7620 2.7620 3.0502 3.0502 3.3435 3.3435 4.2337 4.2337 4.4653 4.4653 7.9733 7.9733 8.2228 8.2229 8.4042 8.4042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3299-0.3497 ( 3743 PWs) bands (ev): -14.6953 -14.6953 -14.3661 -14.3661 -10.7558 -10.7558 -10.4796 -10.4796 -3.6893 -3.6893 -3.3124 -3.3124 -2.4980 -2.4980 -2.0571 -2.0571 -1.4221 -1.4221 -1.1728 -1.1728 -0.5946 -0.5946 -0.1702 -0.1702 0.6987 0.6987 1.3799 1.3799 1.9988 1.9988 2.2887 2.2887 2.7668 2.7668 3.1050 3.1050 3.3610 3.3610 4.2275 4.2275 4.4166 4.4166 7.9332 7.9332 8.1882 8.1882 8.4795 8.4796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0492 0.0492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.0560 0.0230 ( 3727 PWs) bands (ev): -14.6139 -14.6139 -14.3839 -14.3839 -10.6078 -10.6078 -10.4393 -10.4393 -3.4005 -3.4005 -3.2049 -3.2049 -2.5812 -2.5812 -2.2308 -2.2308 -1.5823 -1.5823 -1.4353 -1.4353 -0.8337 -0.8337 -0.3971 -0.3971 0.8518 0.8518 1.0877 1.0877 1.5590 1.5590 2.5241 2.5241 2.6825 2.6825 2.8520 2.8520 3.3205 3.3205 4.0547 4.0547 4.2963 4.2963 7.5285 7.5285 7.9985 7.9985 8.2659 8.2659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.0560 0.2579 ( 3727 PWs) bands (ev): -14.6102 -14.6102 -14.3866 -14.3866 -10.6661 -10.6661 -10.3783 -10.3783 -3.4090 -3.4090 -3.1230 -3.1230 -2.6733 -2.6733 -2.2045 -2.2045 -1.7907 -1.7907 -1.4643 -1.4643 -0.7129 -0.7129 -0.2927 -0.2927 0.9680 0.9680 1.0736 1.0736 1.4867 1.4867 2.4574 2.4574 2.6564 2.6564 2.8591 2.8591 3.3078 3.3078 4.2398 4.2398 4.4057 4.4057 7.5383 7.5383 7.8735 7.8735 8.3399 8.3399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1030 0.1030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.0560-0.4469 ( 3719 PWs) bands (ev): -14.6045 -14.6045 -14.3913 -14.3913 -10.6922 -10.6922 -10.3530 -10.3530 -3.3788 -3.3788 -3.1153 -3.1153 -2.7228 -2.7228 -2.2189 -2.2189 -1.8047 -1.8047 -1.6135 -1.6135 -0.3956 -0.3956 -0.3522 -0.3522 0.9638 0.9638 1.1064 1.1064 1.4097 1.4097 2.3542 2.3542 2.7103 2.7103 2.8838 2.8838 3.3256 3.3256 4.3200 4.3200 4.4322 4.4322 7.5762 7.5762 7.7834 7.7834 8.2832 8.2832 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 0.9843 0.9843 0.0161 0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.0560-0.2120 ( 3724 PWs) bands (ev): -14.6083 -14.6083 -14.3885 -14.3885 -10.6469 -10.6469 -10.4008 -10.4008 -3.3624 -3.3624 -3.2143 -3.2143 -2.6260 -2.6260 -2.2452 -2.2452 -1.6152 -1.6152 -1.5459 -1.5459 -0.7358 -0.7358 -0.2617 -0.2617 0.8657 0.8657 1.1157 1.1157 1.4893 1.4893 2.4303 2.4303 2.7113 2.7113 2.8780 2.8780 3.3360 3.3360 4.1257 4.1257 4.3223 4.3223 7.5538 7.5538 7.9483 7.9483 8.2212 8.2212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9815 0.9815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.8250 0.0000 ( 3737 PWs) bands (ev): -14.5106 -14.5106 -14.4456 -14.4456 -10.4859 -10.4859 -10.3568 -10.3568 -3.6577 -3.6577 -2.9637 -2.9637 -2.6796 -2.6796 -2.1107 -2.1107 -1.6950 -1.6950 -1.5037 -1.5037 -0.8391 -0.8391 -0.7506 -0.7506 0.9047 0.9047 0.9474 0.9474 1.2343 1.2343 2.1579 2.1579 2.7445 2.7445 2.8640 2.8640 3.1478 3.1478 4.2910 4.2910 4.3233 4.3233 7.4519 7.4519 7.8247 7.8247 8.1911 8.1911 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 0.9981 0.9981 0.9801 0.9801 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.8250 0.2349 ( 3733 PWs) bands (ev): -14.5100 -14.5100 -14.4453 -14.4453 -10.5005 -10.5005 -10.3411 -10.3411 -3.6447 -3.6447 -3.0216 -3.0216 -2.6233 -2.6233 -2.1922 -2.1922 -1.8582 -1.8582 -1.6184 -1.6184 -0.6360 -0.6360 -0.4658 -0.4658 0.8331 0.8331 0.9402 0.9402 1.3027 1.3027 2.0990 2.0990 2.7216 2.7216 2.8937 2.8937 3.1575 3.1575 4.2222 4.2222 4.4600 4.4600 7.4161 7.4161 7.7025 7.7025 8.1124 8.1124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.8250-0.4698 ( 3732 PWs) bands (ev): -14.5095 -14.5095 -14.4451 -14.4451 -10.5128 -10.5128 -10.3279 -10.3279 -3.6283 -3.6283 -3.0767 -3.0767 -2.5710 -2.5710 -2.2614 -2.2614 -1.9839 -1.9839 -1.7018 -1.7018 -0.4415 -0.4415 -0.2370 -0.2370 0.7926 0.7926 0.9200 0.9200 1.3550 1.3550 2.0008 2.0008 2.7262 2.7262 2.9036 2.9036 3.1647 3.1647 4.3545 4.3545 4.4084 4.4084 7.4192 7.4192 7.5150 7.5150 8.0618 8.0618 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 0.8317 0.8317 0.0864 0.0864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.8250-0.2349 ( 3733 PWs) bands (ev): -14.5100 -14.5100 -14.4453 -14.4453 -10.5005 -10.5005 -10.3411 -10.3411 -3.6447 -3.6447 -3.0216 -3.0216 -2.6233 -2.6233 -2.1922 -2.1922 -1.8582 -1.8582 -1.6184 -1.6184 -0.6360 -0.6360 -0.4658 -0.4658 0.8331 0.8331 0.9402 0.9402 1.3027 1.3027 2.0990 2.0990 2.7216 2.7216 2.8937 2.8937 3.1575 3.1575 4.2222 4.2222 4.4600 4.4600 7.4161 7.4161 7.7025 7.7025 8.1124 8.1124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5940-0.0230 ( 3734 PWs) bands (ev): -14.5430 -14.5430 -14.4265 -14.4265 -10.4449 -10.4449 -10.3334 -10.3334 -3.9540 -3.9540 -3.2916 -3.2916 -2.3442 -2.3442 -1.8841 -1.8841 -1.6842 -1.6842 -1.3806 -1.3806 -1.0618 -1.0618 -0.4364 -0.4364 0.6847 0.6847 0.9190 0.9190 1.3728 1.3728 1.8205 1.8205 2.8010 2.8010 2.8864 2.8864 3.1511 3.1511 4.3445 4.3445 4.5559 4.5559 7.7128 7.7128 7.9400 7.9400 8.1169 8.1169 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 0.9120 0.9120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5940 0.2120 ( 3728 PWs) bands (ev): -14.5391 -14.5391 -14.4296 -14.4296 -10.4403 -10.4403 -10.3380 -10.3380 -3.9490 -3.9490 -3.3340 -3.3340 -2.3310 -2.3310 -2.0364 -2.0364 -1.7942 -1.7942 -1.3764 -1.3764 -0.8012 -0.8012 -0.2672 -0.2672 0.6694 0.6694 0.8803 0.8803 1.4564 1.4564 1.8015 1.8015 2.7724 2.7724 2.8791 2.8791 3.1525 3.1525 4.3858 4.3858 4.4385 4.4385 7.6553 7.6553 7.7994 7.7994 8.0829 8.0829 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 0.3313 0.3313 0.0102 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5940-0.4928 ( 3731 PWs) bands (ev): -14.5338 -14.5338 -14.4343 -14.4343 -10.4114 -10.4114 -10.3678 -10.3678 -3.9638 -3.9638 -3.3443 -3.3443 -2.3931 -2.3931 -2.0563 -2.0563 -1.8486 -1.8486 -1.4464 -1.4464 -0.5347 -0.5347 -0.1565 -0.1565 0.6021 0.6021 0.9423 0.9423 1.5578 1.5578 1.7931 1.7931 2.7548 2.7548 2.8432 2.8432 3.1520 3.1520 4.2264 4.2264 4.3806 4.3806 7.6368 7.6368 7.7110 7.7110 7.9484 7.9484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4215 0.4215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5940-0.2579 ( 3725 PWs) bands (ev): -14.5379 -14.5379 -14.4308 -14.4308 -10.4209 -10.4209 -10.3584 -10.3584 -3.9687 -3.9687 -3.2990 -3.2990 -2.4051 -2.4051 -1.9393 -1.9393 -1.7661 -1.7661 -1.4467 -1.4467 -0.8149 -0.8149 -0.2392 -0.2392 0.6315 0.6315 0.9393 0.9393 1.4347 1.4347 1.8573 1.8573 2.7717 2.7717 2.8637 2.8637 3.1512 3.1512 4.1901 4.1901 4.5127 4.5127 7.6634 7.6634 7.8775 7.8775 7.9745 7.9745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5445-0.0689 ( 3727 PWs) bands (ev): -14.5326 -14.5326 -14.4321 -14.4321 -10.4549 -10.4549 -10.3467 -10.3467 -3.7698 -3.7698 -3.3487 -3.3487 -2.4984 -2.4984 -1.7683 -1.7683 -1.6790 -1.6790 -1.4659 -1.4659 -0.9832 -0.9832 -0.5664 -0.5664 0.6603 0.6603 0.9368 0.9368 1.5079 1.5079 1.8739 1.8739 2.7535 2.7535 2.8353 2.8353 3.1425 3.1425 4.1776 4.1776 4.6357 4.6357 7.7190 7.7190 7.8927 7.8927 8.2746 8.2746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5445 0.1661 ( 3726 PWs) bands (ev): -14.5307 -14.5307 -14.4334 -14.4334 -10.4693 -10.4693 -10.3312 -10.3312 -3.7652 -3.7652 -3.3525 -3.3525 -2.5453 -2.5453 -2.0063 -2.0063 -1.6902 -1.6902 -1.4846 -1.4846 -0.6907 -0.6907 -0.3868 -0.3868 0.6210 0.6210 0.8707 0.8707 1.5565 1.5565 1.8791 1.8791 2.7286 2.7286 2.8247 2.8247 3.1411 3.1411 4.3181 4.3181 4.5687 4.5687 7.6251 7.6251 7.7655 7.7655 8.2124 8.2124 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 0.9863 0.9863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5445-0.5387 ( 3727 PWs) bands (ev): -14.5257 -14.5257 -14.4376 -14.4376 -10.4538 -10.4538 -10.3477 -10.3477 -3.7954 -3.7954 -3.3032 -3.3032 -2.6619 -2.6619 -2.0854 -2.0854 -1.6752 -1.6752 -1.5332 -1.5332 -0.4821 -0.4821 -0.1935 -0.1935 0.5918 0.5918 0.8489 0.8489 1.5434 1.5434 1.9784 1.9784 2.6560 2.6560 2.8183 2.8183 3.1376 3.1376 4.3115 4.3115 4.4154 4.4154 7.6143 7.6143 7.6937 7.6937 8.0825 8.0825 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 0.9915 0.9915 0.0532 0.0532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5445-0.3038 ( 3735 PWs) bands (ev): -14.5278 -14.5278 -14.4362 -14.4362 -10.4325 -10.4325 -10.3701 -10.3701 -3.8004 -3.8004 -3.2975 -3.2975 -2.6257 -2.6257 -1.8901 -1.8901 -1.6594 -1.6594 -1.5342 -1.5342 -0.7721 -0.7721 -0.3135 -0.3135 0.6422 0.6422 0.8774 0.8774 1.5172 1.5172 1.9697 1.9697 2.7007 2.7007 2.8243 2.8243 3.1394 3.1394 4.1626 4.1626 4.4923 4.4923 7.6611 7.6611 7.8316 7.8316 8.1516 8.1516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3136-0.0918 ( 3733 PWs) bands (ev): -14.6311 -14.6311 -14.3802 -14.3802 -10.5642 -10.5642 -10.4198 -10.4198 -3.7664 -3.7664 -3.4299 -3.4299 -2.3958 -2.3958 -1.8655 -1.8655 -1.6327 -1.6327 -1.3498 -1.3498 -0.8072 -0.8072 -0.3160 -0.3160 0.9972 0.9972 1.0491 1.0491 1.4411 1.4411 2.0853 2.0853 2.7693 2.7693 2.9212 2.9212 3.2805 3.2805 4.1491 4.1491 4.4675 4.4675 7.8044 7.8044 8.0757 8.0757 8.2820 8.2820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3136 0.1431 ( 3724 PWs) bands (ev): -14.6267 -14.6267 -14.3837 -14.3837 -10.6259 -10.6259 -10.3553 -10.3553 -3.7655 -3.7655 -3.4237 -3.4237 -2.3744 -2.3744 -1.9315 -1.9315 -1.7723 -1.7723 -1.3623 -1.3623 -0.6779 -0.6779 -0.2508 -0.2508 1.0018 1.0018 1.0424 1.0424 1.4360 1.4360 2.1441 2.1441 2.7333 2.7333 2.8882 2.8882 3.2578 3.2578 4.2939 4.2939 4.5649 4.5649 7.7852 7.7852 7.9210 7.9210 8.2040 8.2040 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 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3136-0.5616 ( 3724 PWs) bands (ev): -14.6181 -14.6181 -14.3915 -14.3915 -10.6298 -10.6298 -10.3562 -10.3562 -3.8016 -3.8016 -3.3547 -3.3547 -2.4982 -2.4982 -1.8259 -1.8259 -1.7833 -1.7833 -1.4646 -1.4646 -0.4263 -0.4263 -0.2739 -0.2739 0.9309 0.9309 1.0334 1.0334 1.4091 1.4091 2.2049 2.2049 2.7001 2.7001 2.9149 2.9149 3.2871 3.2871 4.1818 4.1818 4.5031 4.5031 7.7781 7.7781 7.9806 7.9806 8.1444 8.1444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3136-0.3267 ( 3743 PWs) bands (ev): -14.6227 -14.6227 -14.3877 -14.3877 -10.5695 -10.5695 -10.4193 -10.4193 -3.8023 -3.8023 -3.3605 -3.3605 -2.5211 -2.5211 -1.7948 -1.7948 -1.5792 -1.5792 -1.4417 -1.4417 -0.7514 -0.7514 -0.1852 -0.1852 0.9001 0.9001 1.0864 1.0864 1.4087 1.4087 2.1351 2.1351 2.7426 2.7426 2.9434 2.9434 3.3084 3.3084 4.0368 4.0368 4.4106 4.4106 7.8461 7.8461 8.0773 8.0773 8.1963 8.1963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0742 0.0742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0826-0.1148 ( 3740 PWs) bands (ev): -14.7053 -14.7053 -14.3572 -14.3572 -10.7144 -10.7144 -10.5155 -10.5155 -3.6568 -3.6568 -3.4006 -3.4006 -2.4323 -2.4323 -2.0849 -2.0849 -1.5557 -1.5557 -1.1690 -1.1690 -0.4885 -0.4885 -0.0962 -0.0962 0.7039 0.7039 1.3706 1.3706 2.0569 2.0569 2.3696 2.3696 2.7537 2.7537 3.0152 3.0152 3.3336 3.3336 4.2399 4.2399 4.3713 4.3713 7.9139 7.9139 8.1807 8.1807 8.4197 8.4197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5911 0.5911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0826 0.1202 ( 3725 PWs) bands (ev): -14.6994 -14.6994 -14.3619 -14.3619 -10.8016 -10.8016 -10.4237 -10.4237 -3.6447 -3.6447 -3.4111 -3.4111 -2.3944 -2.3944 -2.1150 -2.1150 -1.6261 -1.6261 -1.1211 -1.1211 -0.5862 -0.5862 -0.1951 -0.1951 0.8902 0.8902 1.3805 1.3805 2.0476 2.0476 2.5191 2.5191 2.7457 2.7457 2.9588 2.9588 3.3010 3.3010 4.3267 4.3267 4.3512 4.3512 8.0589 8.0589 8.1472 8.1472 8.2126 8.2126 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 0.9745 0.9745 0.8631 0.8631 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0826-0.5846 ( 3733 PWs) bands (ev): -14.6890 -14.6890 -14.3712 -14.3712 -10.8271 -10.8271 -10.4037 -10.4037 -3.6840 -3.6840 -3.3109 -3.3109 -2.4898 -2.4898 -2.0702 -2.0702 -1.4276 -1.4276 -1.2392 -1.2392 -0.4927 -0.4927 -0.4163 -0.4163 0.8895 0.8895 1.3873 1.3873 1.9867 1.9867 2.4310 2.4310 2.7620 2.7620 3.0502 3.0502 3.3435 3.3435 4.2337 4.2337 4.4653 4.4653 7.9733 7.9733 8.2229 8.2229 8.4042 8.4042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0826-0.3497 ( 3743 PWs) bands (ev): -14.6953 -14.6953 -14.3661 -14.3661 -10.7558 -10.7558 -10.4796 -10.4796 -3.6893 -3.6893 -3.3124 -3.3124 -2.4980 -2.4980 -2.0571 -2.0571 -1.4221 -1.4221 -1.1728 -1.1728 -0.5946 -0.5946 -0.1702 -0.1702 0.6987 0.6987 1.3799 1.3799 1.9988 1.9988 2.2887 2.2887 2.7668 2.7668 3.1050 3.1050 3.3610 3.3610 4.2275 4.2275 4.4166 4.4166 7.9332 7.9332 8.1882 8.1882 8.4795 8.4795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0492 0.0492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1484-0.1377 ( 3741 PWs) bands (ev): -14.7282 -14.7282 -14.3518 -14.3518 -10.7942 -10.7942 -10.5637 -10.5637 -3.4835 -3.4835 -3.2682 -3.2682 -2.5287 -2.5287 -2.3235 -2.3235 -1.5826 -1.5826 -0.9903 -0.9903 -0.3227 -0.3227 -0.0594 -0.0594 0.4878 0.4878 1.5343 1.5343 2.4301 2.4301 2.6017 2.6017 2.7441 2.7441 2.9751 2.9751 3.1726 3.1726 4.2820 4.2820 4.6305 4.6305 8.0540 8.0540 8.2030 8.2030 8.4138 8.4138 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1484 0.0972 ( 3737 PWs) bands (ev): -14.7215 -14.7215 -14.3571 -14.3571 -10.8835 -10.8835 -10.4702 -10.4702 -3.4342 -3.4342 -3.2998 -3.2998 -2.5692 -2.5692 -2.3202 -2.3202 -1.5409 -1.5409 -0.9472 -0.9472 -0.3816 -0.3816 -0.3556 -0.3556 0.6889 0.6889 1.5390 1.5390 2.6120 2.6120 2.6602 2.6602 2.7392 2.7392 3.0009 3.0009 3.1885 3.1885 4.1588 4.1588 4.5520 4.5520 8.1277 8.1277 8.2462 8.2462 8.3564 8.3564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1484-0.6075 ( 3752 PWs) bands (ev): -14.7120 -14.7120 -14.3653 -14.3653 -10.9259 -10.9259 -10.4301 -10.4301 -3.4621 -3.4621 -3.1828 -3.1828 -2.6973 -2.6973 -2.2922 -2.2922 -1.2552 -1.2552 -0.9006 -0.9006 -0.7936 -0.7936 -0.4344 -0.4344 0.7926 0.7926 1.5404 1.5404 2.5403 2.5403 2.6054 2.6054 2.8160 2.8160 3.0988 3.0988 3.2144 3.2144 4.1482 4.1482 4.5413 4.5413 8.1355 8.1355 8.2490 8.2490 8.6266 8.6266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1484-0.3726 ( 3740 PWs) bands (ev): -14.7190 -14.7190 -14.3597 -14.3597 -10.8593 -10.8593 -10.5009 -10.5009 -3.4898 -3.4898 -3.1922 -3.1922 -2.6110 -2.6110 -2.3137 -2.3137 -1.4434 -1.4434 -0.9522 -0.9522 -0.3758 -0.3758 -0.3619 -0.3619 0.5850 0.5850 1.5356 1.5356 2.3402 2.3402 2.5815 2.5815 2.8142 2.8142 3.0893 3.0893 3.2015 3.2015 4.2736 4.2736 4.6184 4.6184 8.0207 8.0207 8.2065 8.2065 8.6521 8.6522 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2375 0.0000 ( 3744 PWs) bands (ev): -14.6933 -14.6933 -14.3583 -14.3583 -10.7484 -10.7484 -10.5311 -10.5311 -3.3169 -3.3169 -3.1975 -3.1975 -2.6078 -2.6078 -2.3983 -2.3983 -1.5385 -1.5385 -1.2019 -1.2019 -0.5292 -0.5292 -0.1319 -0.1319 0.5553 0.5553 1.3623 1.3623 2.2869 2.2869 2.6486 2.6486 2.7280 2.7280 2.7548 2.7548 3.3624 3.3624 4.2712 4.2712 4.2905 4.2905 7.7912 7.7912 8.2062 8.2062 8.3757 8.3757 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 0.9996 0.9996 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2375 0.2349 ( 3725 PWs) bands (ev): -14.6865 -14.6865 -14.3637 -14.3637 -10.8206 -10.8206 -10.4574 -10.4574 -3.2545 -3.2545 -3.1938 -3.1938 -2.7108 -2.7108 -2.3744 -2.3744 -1.5285 -1.5285 -1.1679 -1.1679 -0.6351 -0.6351 -0.2159 -0.2159 0.6921 0.6921 1.3700 1.3700 2.2722 2.2722 2.5713 2.5713 2.7263 2.7263 2.8913 2.8913 3.3550 3.3550 4.2271 4.2271 4.3884 4.3884 7.8609 7.8609 8.2000 8.2000 8.4154 8.4154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2912 0.2912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2375-0.4698 ( 3734 PWs) bands (ev): -14.6795 -14.6795 -14.3695 -14.3695 -10.8710 -10.8710 -10.4057 -10.4057 -3.2205 -3.2205 -3.1148 -3.1148 -2.8646 -2.8646 -2.3515 -2.3515 -1.3784 -1.3784 -1.3272 -1.3272 -0.5345 -0.5345 -0.4433 -0.4433 0.8240 0.8240 1.3733 1.3733 2.2691 2.2691 2.5456 2.5456 2.7755 2.7755 2.8940 2.8940 3.3658 3.3658 4.2974 4.2974 4.3777 4.3777 7.9257 7.9257 8.1998 8.1998 8.4671 8.4671 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 0.9970 0.9970 0.4731 0.4731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2375-0.2349 ( 3725 PWs) bands (ev): -14.6865 -14.6865 -14.3637 -14.3637 -10.8206 -10.8206 -10.4574 -10.4574 -3.2545 -3.2545 -3.1938 -3.1938 -2.7108 -2.7108 -2.3744 -2.3744 -1.5285 -1.5285 -1.1679 -1.1679 -0.6351 -0.6351 -0.2159 -0.2159 0.6921 0.6921 1.3700 1.3700 2.2722 2.2722 2.5712 2.5712 2.7263 2.7263 2.8913 2.8913 3.3550 3.3550 4.2271 4.2271 4.3884 4.3884 7.8609 7.8609 8.2000 8.2000 8.4154 8.4154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2913 0.2913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.0065-0.0230 ( 3727 PWs) bands (ev): -14.6139 -14.6139 -14.3839 -14.3839 -10.6078 -10.6078 -10.4393 -10.4393 -3.4005 -3.4005 -3.2049 -3.2049 -2.5812 -2.5812 -2.2308 -2.2308 -1.5823 -1.5823 -1.4353 -1.4353 -0.8337 -0.8337 -0.3971 -0.3971 0.8518 0.8518 1.0877 1.0877 1.5590 1.5590 2.5241 2.5241 2.6825 2.6825 2.8520 2.8520 3.3205 3.3205 4.0547 4.0547 4.2963 4.2963 7.5285 7.5285 7.9985 7.9985 8.2659 8.2659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.0065 0.2120 ( 3724 PWs) bands (ev): -14.6083 -14.6083 -14.3885 -14.3885 -10.6469 -10.6469 -10.4008 -10.4008 -3.3624 -3.3624 -3.2143 -3.2143 -2.6260 -2.6260 -2.2452 -2.2452 -1.6152 -1.6152 -1.5459 -1.5459 -0.7358 -0.7358 -0.2617 -0.2617 0.8657 0.8657 1.1157 1.1157 1.4893 1.4893 2.4303 2.4303 2.7113 2.7113 2.8780 2.8780 3.3360 3.3360 4.1257 4.1257 4.3223 4.3223 7.5538 7.5538 7.9483 7.9483 8.2212 8.2212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9815 0.9815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.0065-0.4928 ( 3719 PWs) bands (ev): -14.6045 -14.6045 -14.3913 -14.3913 -10.6922 -10.6922 -10.3530 -10.3530 -3.3788 -3.3788 -3.1153 -3.1153 -2.7228 -2.7228 -2.2189 -2.2189 -1.8047 -1.8047 -1.6135 -1.6135 -0.3956 -0.3956 -0.3522 -0.3522 0.9638 0.9638 1.1064 1.1064 1.4097 1.4097 2.3542 2.3542 2.7102 2.7102 2.8838 2.8838 3.3256 3.3256 4.3199 4.3199 4.4322 4.4322 7.5762 7.5762 7.7834 7.7834 8.2832 8.2832 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 0.9843 0.9843 0.0161 0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.0065-0.2579 ( 3727 PWs) bands (ev): -14.6102 -14.6102 -14.3866 -14.3866 -10.6661 -10.6661 -10.3783 -10.3783 -3.4090 -3.4090 -3.1230 -3.1230 -2.6733 -2.6733 -2.2045 -2.2045 -1.7907 -1.7907 -1.4643 -1.4643 -0.7129 -0.7129 -0.2927 -0.2927 0.9680 0.9680 1.0736 1.0736 1.4867 1.4867 2.4574 2.4574 2.6564 2.6564 2.8591 2.8591 3.3078 3.3078 4.2398 4.2398 4.4057 4.4057 7.5383 7.5383 7.8735 7.8735 8.3399 8.3399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1029 0.1029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7755-0.0459 ( 3731 PWs) bands (ev): -14.5181 -14.5181 -14.4407 -14.4407 -10.4748 -10.4748 -10.3553 -10.3553 -3.6342 -3.6342 -3.2433 -3.2433 -2.5537 -2.5537 -1.9363 -1.9363 -1.7579 -1.7579 -1.4433 -1.4433 -0.8880 -0.8880 -0.7016 -0.7016 0.7848 0.7848 0.9429 0.9429 1.3607 1.3607 2.1078 2.1078 2.7072 2.7072 2.8413 2.8413 3.1411 3.1411 4.1586 4.1586 4.5280 4.5280 7.5767 7.5767 7.8352 7.8352 8.2829 8.2829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7755 0.1890 ( 3735 PWs) bands (ev): -14.5150 -14.5150 -14.4430 -14.4430 -10.4743 -10.4743 -10.3561 -10.3561 -3.6191 -3.6191 -3.2628 -3.2628 -2.6198 -2.6198 -1.9748 -1.9748 -1.8894 -1.8894 -1.5067 -1.5067 -0.7064 -0.7064 -0.4039 -0.4039 0.7986 0.7986 0.8470 0.8470 1.4052 1.4052 2.0707 2.0707 2.6949 2.6949 2.8565 2.8565 3.1441 3.1441 4.2834 4.2834 4.3688 4.3688 7.5527 7.5527 7.7625 7.7625 8.1705 8.1705 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 0.9989 0.9989 0.6341 0.6341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7755-0.5157 ( 3732 PWs) bands (ev): -14.5148 -14.5148 -14.4425 -14.4425 -10.4955 -10.4955 -10.3333 -10.3333 -3.6384 -3.6384 -3.2023 -3.2023 -2.6968 -2.6968 -2.0868 -2.0868 -1.9341 -1.9341 -1.5922 -1.5922 -0.4452 -0.4452 -0.2303 -0.2303 0.7005 0.7005 0.8663 0.8663 1.4328 1.4328 2.0619 2.0619 2.6402 2.6402 2.8703 2.8703 3.1459 3.1459 4.3513 4.3513 4.4284 4.4284 7.5163 7.5163 7.5931 7.5931 8.0920 8.0920 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 0.8623 0.8623 0.0212 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7755-0.2808 ( 3729 PWs) bands (ev): -14.5178 -14.5178 -14.4402 -14.4402 -10.4958 -10.4958 -10.3327 -10.3327 -3.6534 -3.6534 -3.1826 -3.1826 -2.6345 -2.6345 -1.9817 -1.9817 -1.9185 -1.9185 -1.5557 -1.5557 -0.5805 -0.5805 -0.5114 -0.5114 0.7075 0.7075 0.9233 0.9233 1.4106 1.4106 2.1192 2.1192 2.6443 2.6443 2.8638 2.8638 3.1444 3.1444 4.2168 4.2168 4.5872 4.5872 7.4841 7.4841 7.7295 7.7295 8.1763 8.1763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.3763 ev ! total energy = -208.04190240 Ry Harris-Foulkes estimate = -208.04190240 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -95.18092221 Ry hartree contribution = 72.33475955 Ry xc contribution = -72.29808497 Ry ewald contribution = -112.89730716 Ry smearing contrib. (-TS) = -0.00034761 Ry convergence has been achieved in 13 iterations Writing output data file NiC2xSNx2.save init_run : 4.30s CPU 4.54s WALL ( 1 calls) electrons : 146.84s CPU 154.55s WALL ( 1 calls) Called by init_run: wfcinit : 3.81s CPU 3.95s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 123.61s CPU 130.84s WALL ( 13 calls) sum_band : 21.84s CPU 22.11s WALL ( 13 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.06s CPU 0.07s WALL ( 14 calls) newd : 1.29s CPU 1.32s WALL ( 14 calls) mix_rho : 0.04s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.38s WALL ( 2673 calls) cegterg : 118.48s CPU 119.83s WALL ( 1287 calls) Called by sum_band: sum_band:bec : 4.55s CPU 4.51s WALL ( 1287 calls) addusdens : 1.02s CPU 1.04s WALL ( 13 calls) Called by *egterg: h_psi : 83.10s CPU 84.35s WALL ( 5191 calls) s_psi : 4.37s CPU 4.35s WALL ( 5191 calls) g_psi : 0.18s CPU 0.14s WALL ( 3805 calls) cdiaghg : 25.24s CPU 25.44s WALL ( 5092 calls) cegterg:over : 2.92s CPU 2.85s WALL ( 3805 calls) cegterg:upda : 2.29s CPU 2.38s WALL ( 3805 calls) cegterg:last : 0.86s CPU 0.86s WALL ( 1291 calls) cdiaghg:chol : 1.47s CPU 1.51s WALL ( 5092 calls) cdiaghg:inve : 0.90s CPU 0.89s WALL ( 5092 calls) cdiaghg:para : 1.38s CPU 1.45s WALL ( 10184 calls) Called by h_psi: h_psi:vloc : 72.19s CPU 73.35s WALL ( 5191 calls) h_psi:vnl : 10.73s CPU 10.83s WALL ( 5191 calls) add_vuspsi : 4.93s CPU 5.10s WALL ( 5191 calls) General routines calbec : 7.37s CPU 7.38s WALL ( 6478 calls) fft : 0.12s CPU 0.15s WALL ( 418 calls) ffts : 0.03s CPU 0.02s WALL ( 108 calls) fftw : 79.81s CPU 81.09s WALL ( 803376 calls) interpolate : 0.07s CPU 0.06s WALL ( 108 calls) Parallel routines fft_scatter : 25.08s CPU 25.16s WALL ( 803902 calls) PWSCF : 2m37.24s CPU 2m48.23s WALL This run was terminated on: 16:21:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=