Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:17: 9 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 71 30 9 3779 1030 177 Max 72 31 10 3788 1054 182 Sum 2591 1107 333 136289 37491 6421 bravais-lattice index = 14 lattice parameter (alat) = 10.9648 a.u. unit-cell volume = 950.6349 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 4 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 416.0000 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)= 10.964835 celldm(2)= 1.000000 celldm(3)= 1.109035 celldm(4)= 0.086261 celldm(5)= 0.086261 celldm(6)= 0.757364 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.757364 0.652994 0.000000 ) a(3) = ( 0.095666 0.035547 1.104329 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.159833 -0.049294 ) b(2) = ( 0.000000 1.531409 -0.049294 ) b(3) = ( 0.000000 0.000000 0.905527 ) 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 Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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) Hg 12.00 200.59000 Hg( 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 0.2263817), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.4527635), wk = 0.0051020 k( 4) = ( 0.0000000 0.2187727 -0.0070421), wk = 0.0102041 k( 5) = ( 0.0000000 0.2187727 0.2193397), wk = 0.0102041 k( 6) = ( 0.0000000 0.2187727 -0.4598055), wk = 0.0102041 k( 7) = ( 0.0000000 0.2187727 -0.2334238), wk = 0.0102041 k( 8) = ( 0.0000000 0.4375454 -0.0140841), wk = 0.0102041 k( 9) = ( 0.0000000 0.4375454 0.2122976), wk = 0.0102041 k( 10) = ( 0.0000000 0.4375454 -0.4668476), wk = 0.0102041 k( 11) = ( 0.0000000 0.4375454 -0.2404658), wk = 0.0102041 k( 12) = ( 0.0000000 0.6563181 -0.0211262), wk = 0.0102041 k( 13) = ( 0.0000000 0.6563181 0.2052556), wk = 0.0102041 k( 14) = ( 0.0000000 0.6563181 -0.4738896), wk = 0.0102041 k( 15) = ( 0.0000000 0.6563181 -0.2475079), wk = 0.0102041 k( 16) = ( 0.1428571 -0.1656905 -0.0070421), wk = 0.0102041 k( 17) = ( 0.1428571 -0.1656905 0.2193397), wk = 0.0102041 k( 18) = ( 0.1428571 -0.1656905 -0.4598055), wk = 0.0102041 k( 19) = ( 0.1428571 -0.1656905 -0.2334238), wk = 0.0102041 k( 20) = ( 0.1428571 0.0530822 -0.0140841), wk = 0.0102041 k( 21) = ( 0.1428571 0.0530822 0.2122976), wk = 0.0102041 k( 22) = ( 0.1428571 0.0530822 -0.4668476), wk = 0.0102041 k( 23) = ( 0.1428571 0.0530822 -0.2404658), wk = 0.0102041 k( 24) = ( 0.1428571 0.2718549 -0.0211262), wk = 0.0102041 k( 25) = ( 0.1428571 0.2718549 0.2052556), wk = 0.0102041 k( 26) = ( 0.1428571 0.2718549 -0.4738896), wk = 0.0102041 k( 27) = ( 0.1428571 0.2718549 -0.2475079), wk = 0.0102041 k( 28) = ( 0.1428571 0.4906276 -0.0281682), wk = 0.0102041 k( 29) = ( 0.1428571 0.4906276 0.1982135), wk = 0.0102041 k( 30) = ( 0.1428571 0.4906276 -0.4809317), wk = 0.0102041 k( 31) = ( 0.1428571 0.4906276 -0.2545500), wk = 0.0102041 k( 32) = ( 0.1428571 -0.8220085 0.0140841), wk = 0.0102041 k( 33) = ( 0.1428571 -0.8220085 0.2404658), wk = 0.0102041 k( 34) = ( 0.1428571 -0.8220085 -0.4386794), wk = 0.0102041 k( 35) = ( 0.1428571 -0.8220085 -0.2122976), wk = 0.0102041 k( 36) = ( 0.1428571 -0.6032358 0.0070421), wk = 0.0102041 k( 37) = ( 0.1428571 -0.6032358 0.2334238), wk = 0.0102041 k( 38) = ( 0.1428571 -0.6032358 -0.4457214), wk = 0.0102041 k( 39) = ( 0.1428571 -0.6032358 -0.2193397), wk = 0.0102041 k( 40) = ( 0.1428571 -0.3844631 0.0000000), wk = 0.0102041 k( 41) = ( 0.1428571 -0.3844631 0.2263817), wk = 0.0102041 k( 42) = ( 0.1428571 -0.3844631 -0.4527635), wk = 0.0102041 k( 43) = ( 0.1428571 -0.3844631 -0.2263817), wk = 0.0102041 k( 44) = ( 0.2857143 -0.3313809 -0.0140841), wk = 0.0102041 k( 45) = ( 0.2857143 -0.3313809 0.2122976), wk = 0.0102041 k( 46) = ( 0.2857143 -0.3313809 -0.4668476), wk = 0.0102041 k( 47) = ( 0.2857143 -0.3313809 -0.2404658), wk = 0.0102041 k( 48) = ( 0.2857143 -0.1126082 -0.0211262), wk = 0.0102041 k( 49) = ( 0.2857143 -0.1126082 0.2052556), wk = 0.0102041 k( 50) = ( 0.2857143 -0.1126082 -0.4738896), wk = 0.0102041 k( 51) = ( 0.2857143 -0.1126082 -0.2475079), wk = 0.0102041 k( 52) = ( 0.2857143 0.1061645 -0.0281682), wk = 0.0102041 k( 53) = ( 0.2857143 0.1061645 0.1982135), wk = 0.0102041 k( 54) = ( 0.2857143 0.1061645 -0.4809317), wk = 0.0102041 k( 55) = ( 0.2857143 0.1061645 -0.2545500), wk = 0.0102041 k( 56) = ( 0.2857143 0.3249372 -0.0352103), wk = 0.0102041 k( 57) = ( 0.2857143 0.3249372 0.1911715), wk = 0.0102041 k( 58) = ( 0.2857143 0.3249372 -0.4879737), wk = 0.0102041 k( 59) = ( 0.2857143 0.3249372 -0.2615920), wk = 0.0102041 k( 60) = ( 0.2857143 -0.9876990 0.0070421), wk = 0.0102041 k( 61) = ( 0.2857143 -0.9876990 0.2334238), wk = 0.0102041 k( 62) = ( 0.2857143 -0.9876990 -0.4457214), wk = 0.0102041 k( 63) = ( 0.2857143 -0.9876990 -0.2193397), wk = 0.0102041 k( 64) = ( 0.2857143 -0.7689263 -0.0000000), wk = 0.0102041 k( 65) = ( 0.2857143 -0.7689263 0.2263817), wk = 0.0102041 k( 66) = ( 0.2857143 -0.7689263 -0.4527635), wk = 0.0102041 k( 67) = ( 0.2857143 -0.7689263 -0.2263817), wk = 0.0102041 k( 68) = ( 0.2857143 -0.5501536 -0.0070421), wk = 0.0102041 k( 69) = ( 0.2857143 -0.5501536 0.2193397), wk = 0.0102041 k( 70) = ( 0.2857143 -0.5501536 -0.4598055), wk = 0.0102041 k( 71) = ( 0.2857143 -0.5501536 -0.2334238), wk = 0.0102041 k( 72) = ( 0.4285714 -0.4970714 -0.0211262), wk = 0.0102041 k( 73) = ( 0.4285714 -0.4970714 0.2052556), wk = 0.0102041 k( 74) = ( 0.4285714 -0.4970714 -0.4738896), wk = 0.0102041 k( 75) = ( 0.4285714 -0.4970714 -0.2475079), wk = 0.0102041 k( 76) = ( 0.4285714 -0.2782987 -0.0281682), wk = 0.0102041 k( 77) = ( 0.4285714 -0.2782987 0.1982135), wk = 0.0102041 k( 78) = ( 0.4285714 -0.2782987 -0.4809317), wk = 0.0102041 k( 79) = ( 0.4285714 -0.2782987 -0.2545500), wk = 0.0102041 k( 80) = ( 0.4285714 -0.0595260 -0.0352103), wk = 0.0102041 k( 81) = ( 0.4285714 -0.0595260 0.1911715), wk = 0.0102041 k( 82) = ( 0.4285714 -0.0595260 -0.4879737), wk = 0.0102041 k( 83) = ( 0.4285714 -0.0595260 -0.2615920), wk = 0.0102041 k( 84) = ( 0.4285714 0.1592467 -0.0422523), wk = 0.0102041 k( 85) = ( 0.4285714 0.1592467 0.1841294), wk = 0.0102041 k( 86) = ( 0.4285714 0.1592467 -0.4950158), wk = 0.0102041 k( 87) = ( 0.4285714 0.1592467 -0.2686341), wk = 0.0102041 k( 88) = ( 0.4285714 -1.1533894 0.0000000), wk = 0.0102041 k( 89) = ( 0.4285714 -1.1533894 0.2263817), wk = 0.0102041 k( 90) = ( 0.4285714 -1.1533894 -0.4527635), wk = 0.0102041 k( 91) = ( 0.4285714 -1.1533894 -0.2263817), wk = 0.0102041 k( 92) = ( 0.4285714 -0.9346167 -0.0070421), wk = 0.0102041 k( 93) = ( 0.4285714 -0.9346167 0.2193397), wk = 0.0102041 k( 94) = ( 0.4285714 -0.9346167 -0.4598055), wk = 0.0102041 k( 95) = ( 0.4285714 -0.9346167 -0.2334238), wk = 0.0102041 k( 96) = ( 0.4285714 -0.7158440 -0.0140841), wk = 0.0102041 k( 97) = ( 0.4285714 -0.7158440 0.2122976), wk = 0.0102041 k( 98) = ( 0.4285714 -0.7158440 -0.4668476), wk = 0.0102041 k( 99) = ( 0.4285714 -0.7158440 -0.2404658), 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: 136289 G-vectors FFT dimensions: ( 72, 72, 80) Smooth grid: 37491 G-vectors FFT dimensions: ( 48, 48, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 280, 50) NL pseudopotentials 0.34 Mb ( 140, 158) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.03 Mb ( 3785) G-vector shells 0.03 Mb ( 3635) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.85 Mb ( 280, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.24 Mb ( 158, 2, 50) Arrays for rho mixing 1.90 Mb ( 15552, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 41.99976, renormalised to 42.00000 Starting wfc are 66 randomized atomic wfcs total cpu time spent up to now is 8.3 secs per-process dynamical memory: 70.8 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 22.7 secs total energy = -206.49233474 Ry Harris-Foulkes estimate = -207.52105537 Ry estimated scf accuracy < 1.32170599 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-03, avg # of iterations = 4.2 total cpu time spent up to now is 39.6 secs total energy = -206.57233298 Ry Harris-Foulkes estimate = -207.73155146 Ry estimated scf accuracy < 2.62852600 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-03, avg # of iterations = 3.1 total cpu time spent up to now is 53.6 secs total energy = -207.09871418 Ry Harris-Foulkes estimate = -207.17123921 Ry estimated scf accuracy < 0.17257875 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-04, avg # of iterations = 3.0 total cpu time spent up to now is 66.7 secs total energy = -207.13369079 Ry Harris-Foulkes estimate = -207.14017114 Ry estimated scf accuracy < 0.01480024 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-05, avg # of iterations = 3.5 total cpu time spent up to now is 81.0 secs total energy = -207.13736959 Ry Harris-Foulkes estimate = -207.13751412 Ry estimated scf accuracy < 0.00037711 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 8.98E-07, avg # of iterations = 5.3 total cpu time spent up to now is 101.3 secs total energy = -207.13766041 Ry Harris-Foulkes estimate = -207.13768719 Ry estimated scf accuracy < 0.00004672 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 2.9 total cpu time spent up to now is 114.7 secs total energy = -207.13767029 Ry Harris-Foulkes estimate = -207.13767833 Ry estimated scf accuracy < 0.00001616 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-08, avg # of iterations = 2.0 total cpu time spent up to now is 126.8 secs total energy = -207.13767440 Ry Harris-Foulkes estimate = -207.13767466 Ry estimated scf accuracy < 0.00000095 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-09, avg # of iterations = 3.7 total cpu time spent up to now is 141.8 secs total energy = -207.13767473 Ry Harris-Foulkes estimate = -207.13767477 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 2.4 total cpu time spent up to now is 154.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4667 PWs) bands (ev): -14.7266 -14.7266 -14.5187 -14.5187 -11.6310 -11.6310 -11.3962 -11.3962 -5.5230 -5.5230 -4.3092 -4.3092 -4.0334 -4.0334 -3.9145 -3.9145 -3.1548 -3.1548 -2.7677 -2.7677 -2.2657 -2.2657 -1.9068 -1.9068 -1.1566 -1.1566 -0.8735 -0.8735 -0.7639 -0.7639 -0.7267 -0.7267 -0.4937 -0.4937 0.6916 0.6916 1.5476 1.5476 1.7403 1.7403 2.4580 2.4580 4.8383 4.8383 6.7301 6.7301 7.1805 7.1805 7.9370 7.9370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2264 ( 4684 PWs) bands (ev): -14.7109 -14.7109 -14.5343 -14.5343 -11.6005 -11.6005 -11.4346 -11.4346 -5.4781 -5.4781 -4.2735 -4.2735 -4.0575 -4.0575 -3.9795 -3.9795 -3.0720 -3.0720 -2.7415 -2.7415 -2.2530 -2.2530 -1.8617 -1.8617 -1.2510 -1.2510 -0.9064 -0.9064 -0.8966 -0.8966 -0.7582 -0.7582 -0.5990 -0.5990 0.8662 0.8662 1.4967 1.4967 1.7697 1.7697 2.4350 2.4350 5.2064 5.2064 6.8893 6.8893 7.2048 7.2048 8.0263 8.0263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4528 ( 4680 PWs) bands (ev): -14.6916 -14.6916 -14.5533 -14.5533 -11.5290 -11.5290 -11.5139 -11.5139 -5.4297 -5.4297 -4.2149 -4.2149 -4.1564 -4.1564 -3.9891 -3.9891 -2.9997 -2.9997 -2.6960 -2.6960 -2.2384 -2.2384 -1.6764 -1.6764 -1.5880 -1.5880 -0.9936 -0.9936 -0.9166 -0.9166 -0.7724 -0.7724 -0.6652 -0.6652 1.0543 1.0543 1.4113 1.4113 1.8021 1.8021 2.4091 2.4091 5.6259 5.6259 6.9419 6.9419 7.4194 7.4194 8.1535 8.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2188-0.0070 ( 4676 PWs) bands (ev): -14.7078 -14.7078 -14.5218 -14.5218 -11.6243 -11.6243 -11.3920 -11.3920 -5.5053 -5.5053 -4.2838 -4.2838 -4.0575 -4.0575 -3.8396 -3.8396 -3.1120 -3.1120 -2.7290 -2.7290 -2.3055 -2.3055 -1.9125 -1.9125 -1.2510 -1.2510 -1.0013 -1.0013 -0.8523 -0.8523 -0.6560 -0.6560 -0.5231 -0.5231 0.7853 0.7853 1.2008 1.2008 1.8630 1.8630 2.2890 2.2890 4.9494 4.9494 6.7226 6.7226 7.3141 7.3141 7.9680 7.9680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2188 0.2193 ( 4702 PWs) bands (ev): -14.6939 -14.6939 -14.5356 -14.5356 -11.6142 -11.6142 -11.4055 -11.4055 -5.4738 -5.4738 -4.2503 -4.2503 -4.0861 -4.0861 -3.9239 -3.9239 -3.0547 -3.0547 -2.7162 -2.7162 -2.2968 -2.2968 -1.8725 -1.8725 -1.3069 -1.3069 -1.0507 -1.0507 -0.7953 -0.7953 -0.7379 -0.7379 -0.5433 -0.5433 0.8674 0.8674 1.1561 1.1561 1.8759 1.8759 2.2574 2.2574 5.1459 5.1459 6.9268 6.9268 7.2021 7.2021 8.0444 8.0445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2188-0.4598 ( 4687 PWs) bands (ev): -14.6764 -14.6764 -14.5527 -14.5527 -11.5510 -11.5510 -11.4780 -11.4780 -5.4228 -5.4228 -4.2337 -4.2337 -4.1283 -4.1283 -3.9284 -3.9284 -2.9609 -2.9609 -2.7022 -2.7022 -2.2908 -2.2908 -1.7634 -1.7634 -1.6310 -1.6310 -0.9719 -0.9719 -0.9224 -0.9224 -0.7461 -0.7461 -0.6106 -0.6106 1.0504 1.0504 1.0853 1.0853 1.9186 1.9186 2.2326 2.2326 5.5701 5.5701 7.0228 7.0228 7.2769 7.2769 7.9135 7.9135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2188-0.2334 ( 4694 PWs) bands (ev): -14.6934 -14.6934 -14.5357 -14.5357 -11.5751 -11.5751 -11.4504 -11.4504 -5.4574 -5.4574 -4.2684 -4.2684 -4.0753 -4.0753 -3.8707 -3.8707 -3.0105 -3.0105 -2.7252 -2.7252 -2.3004 -2.3004 -1.8785 -1.8785 -1.4394 -1.4394 -1.0654 -1.0654 -0.8642 -0.8642 -0.6913 -0.6913 -0.5930 -0.5930 0.9071 0.9071 1.2007 1.2007 1.8977 1.8977 2.2616 2.2616 5.3494 5.3494 6.8464 6.8464 7.2921 7.2921 7.9223 7.9225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4375-0.0141 ( 4692 PWs) bands (ev): -14.6603 -14.6603 -14.5336 -14.5336 -11.6093 -11.6093 -11.3815 -11.3815 -5.4739 -5.4739 -4.2474 -4.2474 -4.0107 -4.0107 -3.7368 -3.7368 -3.0471 -3.0471 -2.5955 -2.5955 -2.3582 -2.3582 -1.8985 -1.8985 -1.4697 -1.4697 -1.3205 -1.3205 -1.0385 -1.0385 -0.6434 -0.6434 -0.4339 -0.4339 0.6407 0.6407 1.0825 1.0825 1.6619 1.6619 2.1293 2.1293 5.2006 5.2006 6.5482 6.5482 7.5988 7.5988 7.8458 7.8458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4375 0.2123 ( 4710 PWs) bands (ev): -14.6510 -14.6510 -14.5427 -14.5427 -11.6096 -11.6096 -11.3807 -11.3807 -5.4557 -5.4557 -4.2422 -4.2422 -4.0068 -4.0068 -3.8442 -3.8442 -3.0228 -3.0228 -2.6092 -2.6092 -2.3725 -2.3725 -1.9024 -1.9024 -1.5335 -1.5335 -1.2396 -1.2396 -0.8574 -0.8574 -0.6940 -0.6940 -0.4292 -0.4292 0.7064 0.7064 1.0036 1.0036 1.6433 1.6433 2.1279 2.1279 5.1785 5.1785 6.5993 6.5993 7.5136 7.5136 7.7833 7.7833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4375-0.4668 ( 4691 PWs) bands (ev): -14.6386 -14.6386 -14.5545 -14.5545 -11.5641 -11.5641 -11.4330 -11.4330 -5.4147 -5.4147 -4.2233 -4.2233 -4.0776 -4.0776 -3.8353 -3.8353 -2.9434 -2.9434 -2.6060 -2.6060 -2.3837 -2.3837 -1.9120 -1.9120 -1.7481 -1.7481 -1.1114 -1.1114 -0.9519 -0.9519 -0.6065 -0.6065 -0.4221 -0.4221 0.5807 0.5807 1.1109 1.1109 1.7078 1.7078 2.0962 2.0962 5.4220 5.4220 6.7941 6.7941 7.3030 7.3030 7.6717 7.6717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4375-0.2405 ( 4686 PWs) bands (ev): -14.6500 -14.6500 -14.5433 -14.5433 -11.5634 -11.5634 -11.4342 -11.4342 -5.4350 -5.4350 -4.2319 -4.2319 -4.0536 -4.0536 -3.7584 -3.7584 -2.9591 -2.9591 -2.5912 -2.5912 -2.3687 -2.3687 -1.9261 -1.9261 -1.6639 -1.6639 -1.2655 -1.2655 -1.0632 -1.0632 -0.5685 -0.5685 -0.4157 -0.4157 0.5502 0.5502 1.1659 1.1659 1.7236 1.7236 2.0885 2.0885 5.4459 5.4459 6.7139 6.7139 7.3696 7.3696 7.7774 7.7777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6563-0.0211 ( 4692 PWs) bands (ev): -14.6051 -14.6051 -14.5600 -14.5600 -11.5977 -11.5977 -11.3722 -11.3722 -5.4562 -5.4562 -4.2363 -4.2363 -3.9167 -3.9167 -3.6734 -3.6734 -3.0312 -3.0312 -2.5242 -2.5242 -2.2249 -2.2249 -1.8770 -1.8770 -1.6693 -1.6693 -1.5705 -1.5705 -1.1869 -1.1869 -0.8144 -0.8144 -0.2557 -0.2557 0.4272 0.4272 1.1031 1.1031 1.4392 1.4392 2.1028 2.1028 5.4089 5.4089 6.2819 6.2819 7.7286 7.7286 7.8482 7.8482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6563 0.2053 ( 4695 PWs) bands (ev): -14.6022 -14.6022 -14.5625 -14.5625 -11.5928 -11.5928 -11.3758 -11.3758 -5.4406 -5.4406 -4.2351 -4.2351 -3.9035 -3.9035 -3.7966 -3.7966 -3.0306 -3.0306 -2.5224 -2.5224 -2.2818 -2.2818 -1.8986 -1.8986 -1.7271 -1.7271 -1.5209 -1.5209 -0.9864 -0.9864 -0.7045 -0.7045 -0.2529 -0.2529 0.4151 0.4151 1.1188 1.1188 1.3908 1.3908 2.0953 2.0953 5.2757 5.2757 6.3337 6.3337 7.6600 7.6600 7.7644 7.7644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6563-0.4739 ( 4686 PWs) bands (ev): -14.5972 -14.5972 -14.5670 -14.5670 -11.5675 -11.5675 -11.4030 -11.4030 -5.4147 -5.4147 -4.2183 -4.2183 -3.9782 -3.9782 -3.8188 -3.8188 -3.0112 -3.0112 -2.5074 -2.5074 -2.2714 -2.2714 -2.0365 -2.0365 -1.7944 -1.7944 -1.4372 -1.4372 -0.9212 -0.9212 -0.5264 -0.5264 -0.2319 -0.2319 0.3237 0.3237 1.1398 1.1398 1.4111 1.4111 2.0645 2.0645 5.2826 5.2826 6.4544 6.4544 7.5116 7.5116 7.7322 7.7322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6563-0.2475 ( 4689 PWs) bands (ev): -14.6008 -14.6008 -14.5637 -14.5637 -11.5738 -11.5738 -11.3980 -11.3980 -5.4314 -5.4314 -4.2247 -4.2247 -3.9555 -3.9555 -3.7358 -3.7358 -3.0056 -3.0056 -2.5028 -2.5028 -2.2015 -2.2015 -2.0434 -2.0434 -1.7605 -1.7605 -1.4579 -1.4579 -1.1428 -1.1428 -0.6158 -0.6158 -0.2335 -0.2335 0.3274 0.3274 1.1640 1.1640 1.4336 1.4336 2.0788 2.0788 5.3959 5.3959 6.3978 6.3978 7.5694 7.5694 7.8099 7.8099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1657-0.0070 ( 4676 PWs) bands (ev): -14.7078 -14.7078 -14.5218 -14.5218 -11.6243 -11.6243 -11.3920 -11.3920 -5.5053 -5.5053 -4.2838 -4.2838 -4.0575 -4.0575 -3.8396 -3.8396 -3.1120 -3.1120 -2.7290 -2.7290 -2.3055 -2.3055 -1.9125 -1.9125 -1.2510 -1.2510 -1.0013 -1.0013 -0.8523 -0.8523 -0.6560 -0.6560 -0.5231 -0.5231 0.7853 0.7853 1.2008 1.2008 1.8630 1.8630 2.2890 2.2890 4.9494 4.9494 6.7226 6.7226 7.3141 7.3141 7.9680 7.9680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1657 0.2193 ( 4702 PWs) bands (ev): -14.6939 -14.6939 -14.5356 -14.5356 -11.6142 -11.6142 -11.4055 -11.4055 -5.4738 -5.4738 -4.2503 -4.2503 -4.0861 -4.0861 -3.9239 -3.9239 -3.0547 -3.0547 -2.7162 -2.7162 -2.2968 -2.2968 -1.8725 -1.8725 -1.3069 -1.3069 -1.0507 -1.0507 -0.7953 -0.7953 -0.7379 -0.7379 -0.5433 -0.5433 0.8674 0.8674 1.1561 1.1561 1.8759 1.8759 2.2574 2.2574 5.1459 5.1459 6.9268 6.9268 7.2021 7.2021 8.0444 8.0445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1657-0.4598 ( 4687 PWs) bands (ev): -14.6764 -14.6764 -14.5527 -14.5527 -11.5510 -11.5510 -11.4780 -11.4780 -5.4228 -5.4228 -4.2337 -4.2337 -4.1283 -4.1283 -3.9284 -3.9284 -2.9609 -2.9609 -2.7022 -2.7022 -2.2908 -2.2908 -1.7634 -1.7634 -1.6310 -1.6310 -0.9719 -0.9719 -0.9224 -0.9224 -0.7461 -0.7461 -0.6106 -0.6106 1.0504 1.0504 1.0853 1.0853 1.9186 1.9186 2.2326 2.2326 5.5701 5.5701 7.0228 7.0228 7.2769 7.2769 7.9134 7.9135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1657-0.2334 ( 4694 PWs) bands (ev): -14.6934 -14.6934 -14.5357 -14.5357 -11.5751 -11.5751 -11.4504 -11.4504 -5.4574 -5.4574 -4.2684 -4.2684 -4.0753 -4.0753 -3.8707 -3.8707 -3.0105 -3.0105 -2.7252 -2.7252 -2.3004 -2.3004 -1.8785 -1.8785 -1.4394 -1.4394 -1.0654 -1.0654 -0.8642 -0.8642 -0.6913 -0.6913 -0.5930 -0.5930 0.9071 0.9071 1.2007 1.2007 1.8977 1.8977 2.2616 2.2616 5.3494 5.3494 6.8464 6.8464 7.2921 7.2921 7.9223 7.9224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0531-0.0141 ( 4680 PWs) bands (ev): -14.7197 -14.7197 -14.5184 -14.5184 -11.6390 -11.6390 -11.4117 -11.4117 -5.5022 -5.5022 -4.2813 -4.2813 -4.0432 -4.0432 -3.8611 -3.8611 -3.0748 -3.0748 -2.7279 -2.7279 -2.2607 -2.2607 -1.9652 -1.9652 -1.3622 -1.3622 -0.9772 -0.9772 -0.8619 -0.8619 -0.7163 -0.7163 -0.4790 -0.4790 0.8391 0.8391 1.5374 1.5374 1.8791 1.8791 2.4432 2.4432 4.9622 4.9622 6.6497 6.6497 7.4328 7.4328 7.9206 7.9206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0531 0.2123 ( 4674 PWs) bands (ev): -14.7047 -14.7047 -14.5336 -14.5336 -11.6506 -11.6506 -11.3996 -11.3996 -5.4826 -5.4826 -4.2336 -4.2336 -4.1171 -4.1171 -3.9369 -3.9369 -3.0359 -3.0359 -2.7080 -2.7080 -2.2444 -2.2444 -1.9242 -1.9242 -1.3093 -1.3093 -0.9730 -0.9730 -0.9313 -0.9313 -0.7260 -0.7260 -0.4844 -0.4844 0.8219 0.8219 1.4931 1.4931 1.9027 1.9027 2.4040 2.4040 5.0507 5.0507 6.9968 6.9968 7.2529 7.2529 8.0469 8.0469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0531-0.4668 ( 4682 PWs) bands (ev): -14.6856 -14.6856 -14.5524 -14.5524 -11.5996 -11.5996 -11.4618 -11.4618 -5.4267 -5.4267 -4.2622 -4.2622 -4.1199 -4.1199 -3.9115 -3.9115 -2.9353 -2.9353 -2.6812 -2.6812 -2.2339 -2.2339 -1.8615 -1.8615 -1.5810 -1.5810 -1.0167 -1.0167 -0.9072 -0.9072 -0.8117 -0.8117 -0.6598 -0.6598 1.0755 1.0755 1.4147 1.4147 1.9284 1.9284 2.4080 2.4080 5.5488 5.5488 7.0566 7.0566 7.5020 7.5020 7.9833 7.9834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0531-0.2405 ( 4677 PWs) bands (ev): -14.7039 -14.7039 -14.5337 -14.5337 -11.5749 -11.5749 -11.4869 -11.4869 -5.4496 -5.4496 -4.2889 -4.2889 -4.0531 -4.0531 -3.8504 -3.8504 -2.9500 -2.9500 -2.7209 -2.7209 -2.2505 -2.2505 -1.9246 -1.9246 -1.6235 -1.6235 -0.9368 -0.9368 -0.9200 -0.9200 -0.7959 -0.7959 -0.6325 -0.6325 1.0384 1.0384 1.4899 1.4899 1.9025 1.9025 2.4497 2.4497 5.4621 5.4621 6.7330 6.7331 7.4906 7.4906 7.8813 7.8813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2719-0.0211 ( 4675 PWs) bands (ev): -14.6964 -14.6964 -14.5213 -14.5213 -11.6384 -11.6384 -11.4157 -11.4157 -5.4796 -5.4796 -4.2357 -4.2357 -4.0045 -4.0045 -3.7955 -3.7955 -2.9998 -2.9998 -2.6346 -2.6346 -2.3161 -2.3161 -2.0075 -2.0075 -1.5465 -1.5465 -1.2545 -1.2545 -0.8925 -0.8925 -0.7026 -0.7026 -0.4717 -0.4717 0.9139 0.9139 1.3350 1.3350 1.9266 1.9266 2.3468 2.3468 5.1820 5.1820 6.6283 6.6283 7.6844 7.6844 7.8305 7.8305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2719 0.2053 ( 4688 PWs) bands (ev): -14.6835 -14.6835 -14.5346 -14.5346 -11.6614 -11.6614 -11.3886 -11.3886 -5.4725 -5.4725 -4.2086 -4.2086 -4.0626 -4.0626 -3.8849 -3.8849 -2.9825 -2.9825 -2.6459 -2.6459 -2.3057 -2.3057 -1.9956 -1.9956 -1.4549 -1.4549 -1.1649 -1.1649 -0.8502 -0.8502 -0.7564 -0.7564 -0.4551 -0.4551 0.8923 0.8923 1.2717 1.2717 1.9423 1.9423 2.2989 2.2989 5.0959 5.0959 6.8738 6.8738 7.4937 7.4937 7.7934 7.7934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2719-0.4739 ( 4697 PWs) bands (ev): -14.6665 -14.6665 -14.5512 -14.5512 -11.6250 -11.6250 -11.4339 -11.4339 -5.4253 -5.4253 -4.2205 -4.2205 -4.1110 -4.1110 -3.8404 -3.8404 -2.8755 -2.8755 -2.6456 -2.6456 -2.2983 -2.2983 -1.9975 -1.9975 -1.6348 -1.6348 -1.0811 -1.0811 -0.9977 -0.9977 -0.7402 -0.7402 -0.5797 -0.5797 1.0931 1.0931 1.1886 1.1886 1.9812 1.9812 2.2903 2.2903 5.4711 5.4711 7.0768 7.0768 7.4718 7.4718 7.7129 7.7129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2719-0.2475 ( 4672 PWs) bands (ev): -14.6824 -14.6824 -14.5348 -14.5348 -11.5860 -11.5860 -11.4770 -11.4770 -5.4347 -5.4347 -4.2429 -4.2429 -4.0439 -4.0439 -3.7675 -3.7675 -2.8665 -2.8665 -2.6414 -2.6414 -2.3066 -2.3066 -1.9451 -1.9451 -1.8412 -1.8412 -1.1983 -1.1983 -0.9598 -0.9598 -0.7493 -0.7493 -0.5291 -0.5291 1.0379 1.0379 1.3119 1.3119 1.9626 1.9626 2.3330 2.3330 5.5893 5.5893 6.7513 6.7513 7.5694 7.5695 7.8072 7.8073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4906-0.0282 ( 4681 PWs) bands (ev): -14.6499 -14.6499 -14.5336 -14.5336 -11.6227 -11.6227 -11.4007 -11.4007 -5.4598 -5.4598 -4.2136 -4.2136 -3.9105 -3.9105 -3.7063 -3.7063 -2.9706 -2.9706 -2.4748 -2.4748 -2.3476 -2.3476 -2.0064 -2.0064 -1.6937 -1.6937 -1.5905 -1.5905 -1.0844 -1.0844 -0.5812 -0.5812 -0.4884 -0.4884 0.6890 0.6890 1.2451 1.2451 1.6800 1.6800 2.2274 2.2274 5.4463 5.4463 6.4891 6.4891 7.5244 7.5244 7.9323 7.9326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4906 0.1982 ( 4694 PWs) bands (ev): -14.6415 -14.6415 -14.5421 -14.5421 -11.6409 -11.6409 -11.3776 -11.3776 -5.4556 -5.4556 -4.2058 -4.2058 -3.9244 -3.9244 -3.8324 -3.8324 -2.9796 -2.9796 -2.4825 -2.4825 -2.3835 -2.3835 -2.0081 -2.0081 -1.6428 -1.6428 -1.5022 -1.5022 -0.9207 -0.9207 -0.6138 -0.6138 -0.4349 -0.4349 0.7814 0.7814 1.1040 1.1040 1.6825 1.6825 2.1880 2.1880 5.2286 5.2286 6.6136 6.6136 7.4870 7.4870 7.8195 7.8195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4906-0.4809 ( 4698 PWs) bands (ev): -14.6298 -14.6298 -14.5535 -14.5535 -11.6173 -11.6173 -11.4052 -11.4052 -5.4239 -5.4239 -4.1949 -4.1949 -4.0188 -4.0188 -3.8083 -3.8083 -2.9274 -2.9274 -2.4583 -2.4583 -2.3946 -2.3946 -2.0346 -2.0346 -1.7921 -1.7921 -1.3854 -1.3854 -0.9811 -0.9811 -0.5180 -0.5180 -0.4677 -0.4677 0.7768 0.7768 1.1375 1.1375 1.7113 1.7113 2.1594 2.1594 5.3557 5.3557 6.7386 6.7386 7.4879 7.4879 7.6249 7.6249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4906-0.2545 ( 4673 PWs) bands (ev): -14.6402 -14.6402 -14.5429 -14.5429 -11.5928 -11.5928 -11.4347 -11.4347 -5.4292 -5.4292 -4.2099 -4.2099 -3.9636 -3.9636 -3.7257 -3.7257 -2.9012 -2.9012 -2.4424 -2.4424 -2.3547 -2.3547 -2.0257 -2.0257 -1.9012 -1.9012 -1.4193 -1.4193 -1.1600 -1.1600 -0.5899 -0.5899 -0.4193 -0.4193 0.6996 0.6996 1.2656 1.2656 1.7041 1.7041 2.1956 2.1956 5.5841 5.5841 6.6002 6.6002 7.4967 7.4967 7.7521 7.7522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.8220 0.0141 ( 4697 PWs) bands (ev): -14.5993 -14.5993 -14.5621 -14.5621 -11.6026 -11.6026 -11.3789 -11.3789 -5.4497 -5.4497 -4.2336 -4.2336 -3.9059 -3.9059 -3.6237 -3.6237 -2.9848 -2.9848 -2.5167 -2.5167 -2.1728 -2.1728 -1.9187 -1.9187 -1.7294 -1.7294 -1.6746 -1.6746 -1.2741 -1.2741 -0.7948 -0.7948 -0.2768 -0.2768 0.4515 0.4515 1.2113 1.2113 1.4974 1.4974 2.0420 2.0420 5.5148 5.5148 6.3846 6.3846 7.5154 7.5154 7.8413 7.8413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.8220 0.2405 ( 4701 PWs) bands (ev): -14.5968 -14.5968 -14.5643 -14.5643 -11.6016 -11.6016 -11.3777 -11.3777 -5.4376 -5.4376 -4.2286 -4.2286 -3.9272 -3.9272 -3.7275 -3.7275 -2.9944 -2.9944 -2.5189 -2.5189 -2.1683 -2.1683 -1.9157 -1.9157 -1.8528 -1.8528 -1.6696 -1.6696 -1.0348 -1.0348 -0.6572 -0.6572 -0.2644 -0.2644 0.4761 0.4761 1.1288 1.1288 1.4976 1.4976 2.0249 2.0249 5.3376 5.3376 6.4891 6.4891 7.4536 7.4536 7.7238 7.7238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.8220-0.4387 ( 4694 PWs) bands (ev): -14.5925 -14.5925 -14.5681 -14.5681 -11.5862 -11.5862 -11.3933 -11.3933 -5.4170 -5.4170 -4.2353 -4.2353 -3.9224 -3.9224 -3.8158 -3.8158 -2.9845 -2.9845 -2.5292 -2.5292 -2.1686 -2.1686 -2.0498 -2.0498 -1.8635 -1.8635 -1.5662 -1.5662 -0.9471 -0.9471 -0.5070 -0.5070 -0.2682 -0.2682 0.4452 0.4452 1.1412 1.1412 1.4794 1.4794 2.0126 2.0126 5.2797 5.2797 6.4799 6.4799 7.5023 7.5023 7.6448 7.6448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.8220-0.2123 ( 4684 PWs) bands (ev): -14.5957 -14.5957 -14.5653 -14.5653 -11.5872 -11.5872 -11.3946 -11.3946 -5.4299 -5.4299 -4.2418 -4.2418 -3.8928 -3.8928 -3.7305 -3.7305 -2.9635 -2.9635 -2.5200 -2.5200 -2.2078 -2.2078 -1.9968 -1.9968 -1.8446 -1.8446 -1.4944 -1.4944 -1.2058 -1.2058 -0.6313 -0.6313 -0.2795 -0.2795 0.4157 0.4157 1.2428 1.2428 1.4648 1.4648 2.0366 2.0366 5.4484 5.4484 6.3822 6.3822 7.5142 7.5142 7.8005 7.8005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.6032 0.0070 ( 4696 PWs) bands (ev): -14.6095 -14.6095 -14.5585 -14.5585 -11.5939 -11.5939 -11.3667 -11.3667 -5.4556 -5.4556 -4.2600 -4.2600 -3.9825 -3.9825 -3.6379 -3.6379 -3.0134 -3.0134 -2.5790 -2.5790 -2.3051 -2.3051 -1.7842 -1.7842 -1.5431 -1.5431 -1.4313 -1.4313 -1.2251 -1.2251 -0.9637 -0.9637 -0.2293 -0.2293 0.4274 0.4274 1.1462 1.1462 1.5377 1.5377 1.8828 1.8828 5.3554 5.3554 6.5558 6.5558 7.4198 7.4198 7.7896 7.7896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.6032 0.2334 ( 4698 PWs) bands (ev): -14.6052 -14.6052 -14.5623 -14.5623 -11.5704 -11.5704 -11.3922 -11.3922 -5.4308 -5.4308 -4.2579 -4.2579 -3.9946 -3.9946 -3.7134 -3.7134 -2.9765 -2.9765 -2.5747 -2.5747 -2.3083 -2.3083 -1.9327 -1.9327 -1.7172 -1.7172 -1.2882 -1.2882 -1.1359 -1.1359 -0.7145 -0.7145 -0.2266 -0.2266 0.3258 0.3258 1.1282 1.1282 1.5663 1.5663 1.8933 1.8933 5.3756 5.3756 6.6257 6.6257 7.2681 7.2681 7.7202 7.7202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.6032-0.4457 ( 4699 PWs) bands (ev): -14.6006 -14.6006 -14.5664 -14.5664 -11.5507 -11.5507 -11.4126 -11.4126 -5.4086 -5.4086 -4.2686 -4.2686 -3.9780 -3.9780 -3.8028 -3.8028 -2.9615 -2.9615 -2.5879 -2.5879 -2.3298 -2.3298 -2.0033 -2.0033 -1.8126 -1.8126 -1.1993 -1.1993 -0.9261 -0.9261 -0.6057 -0.6057 -0.2515 -0.2515 0.2741 0.2741 1.1061 1.1061 1.5365 1.5365 1.9341 1.9341 5.3471 5.3471 6.5274 6.5274 7.3240 7.3240 7.6553 7.6553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.6032-0.2193 ( 4685 PWs) bands (ev): -14.6057 -14.6057 -14.5618 -14.5618 -11.5793 -11.5793 -11.3819 -11.3819 -5.4348 -5.4348 -4.2701 -4.2701 -3.9601 -3.9601 -3.7425 -3.7425 -2.9850 -2.9850 -2.5962 -2.5962 -2.3362 -2.3362 -1.8855 -1.8855 -1.6913 -1.6913 -1.2909 -1.2909 -1.0494 -1.0494 -0.7867 -0.7867 -0.2522 -0.2522 0.3686 0.3686 1.1329 1.1329 1.5096 1.5096 1.9295 1.9295 5.3275 5.3275 6.4648 6.4648 7.4717 7.4717 7.7085 7.7085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.3845 0.0000 ( 4702 PWs) bands (ev): -14.6649 -14.6649 -14.5336 -14.5336 -11.6040 -11.6040 -11.3723 -11.3723 -5.4810 -5.4810 -4.2702 -4.2702 -4.0547 -4.0547 -3.7283 -3.7283 -3.0728 -3.0728 -2.6655 -2.6655 -2.3496 -2.3496 -1.8574 -1.8574 -1.3794 -1.3794 -1.1237 -1.1237 -1.0412 -1.0412 -0.7422 -0.7422 -0.4051 -0.4051 0.6785 0.6785 0.9471 0.9471 1.8239 1.8239 1.9141 1.9141 5.1169 5.1169 6.7813 6.7813 7.2619 7.2619 7.9230 7.9231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.3845 0.2264 ( 4704 PWs) bands (ev): -14.6548 -14.6548 -14.5432 -14.5432 -11.5761 -11.5761 -11.4049 -11.4049 -5.4475 -5.4475 -4.2648 -4.2648 -4.0520 -4.0520 -3.8033 -3.8033 -3.0040 -3.0040 -2.6799 -2.6799 -2.3579 -2.3579 -1.8725 -1.8725 -1.5284 -1.5284 -1.1582 -1.1582 -0.8831 -0.8831 -0.6790 -0.6790 -0.4285 -0.4285 0.5552 0.5552 1.0414 1.0414 1.8274 1.8274 1.9286 1.9286 5.2971 5.2971 6.8048 6.8048 7.2269 7.2269 7.7945 7.7945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.3845-0.4528 ( 4692 PWs) bands (ev): -14.6425 -14.6425 -14.5550 -14.5550 -11.5285 -11.5285 -11.4572 -11.4572 -5.4116 -5.4116 -4.2627 -4.2627 -4.0548 -4.0548 -3.8634 -3.8634 -2.9332 -2.9332 -2.6962 -2.6962 -2.3677 -2.3677 -1.8660 -1.8660 -1.7307 -1.7307 -0.9395 -0.9395 -0.9188 -0.9188 -0.6531 -0.6531 -0.4524 -0.4524 0.4790 0.4790 1.0822 1.0822 1.8342 1.8342 1.9501 1.9501 5.4924 5.4924 6.8460 6.8460 7.1590 7.1590 7.7001 7.7001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.3845-0.2264 ( 4704 PWs) bands (ev): -14.6548 -14.6548 -14.5432 -14.5432 -11.5761 -11.5761 -11.4049 -11.4049 -5.4475 -5.4475 -4.2648 -4.2648 -4.0520 -4.0520 -3.8033 -3.8033 -3.0040 -3.0040 -2.6799 -2.6799 -2.3579 -2.3579 -1.8725 -1.8725 -1.5284 -1.5284 -1.1582 -1.1582 -0.8831 -0.8831 -0.6790 -0.6790 -0.4285 -0.4285 0.5552 0.5552 1.0414 1.0414 1.8274 1.8274 1.9286 1.9286 5.2971 5.2971 6.8048 6.8048 7.2269 7.2269 7.7945 7.7945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3314-0.0141 ( 4692 PWs) bands (ev): -14.6603 -14.6603 -14.5336 -14.5336 -11.6093 -11.6093 -11.3815 -11.3815 -5.4739 -5.4739 -4.2474 -4.2474 -4.0107 -4.0107 -3.7368 -3.7368 -3.0471 -3.0471 -2.5955 -2.5955 -2.3582 -2.3582 -1.8985 -1.8985 -1.4697 -1.4697 -1.3205 -1.3205 -1.0385 -1.0385 -0.6434 -0.6434 -0.4339 -0.4339 0.6407 0.6407 1.0825 1.0825 1.6619 1.6619 2.1293 2.1293 5.2006 5.2006 6.5482 6.5482 7.5988 7.5988 7.8458 7.8459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3314 0.2123 ( 4710 PWs) bands (ev): -14.6510 -14.6510 -14.5427 -14.5427 -11.6096 -11.6096 -11.3807 -11.3807 -5.4557 -5.4557 -4.2422 -4.2422 -4.0068 -4.0068 -3.8442 -3.8442 -3.0228 -3.0228 -2.6092 -2.6092 -2.3725 -2.3725 -1.9024 -1.9024 -1.5335 -1.5335 -1.2396 -1.2396 -0.8574 -0.8574 -0.6940 -0.6940 -0.4292 -0.4292 0.7064 0.7064 1.0036 1.0036 1.6433 1.6433 2.1279 2.1279 5.1785 5.1785 6.5993 6.5993 7.5136 7.5136 7.7833 7.7833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3314-0.4668 ( 4691 PWs) bands (ev): -14.6386 -14.6386 -14.5545 -14.5545 -11.5641 -11.5641 -11.4330 -11.4330 -5.4147 -5.4147 -4.2233 -4.2233 -4.0776 -4.0776 -3.8353 -3.8353 -2.9434 -2.9434 -2.6060 -2.6060 -2.3837 -2.3837 -1.9120 -1.9120 -1.7481 -1.7481 -1.1114 -1.1114 -0.9519 -0.9519 -0.6065 -0.6065 -0.4221 -0.4221 0.5807 0.5807 1.1109 1.1109 1.7078 1.7078 2.0962 2.0962 5.4220 5.4220 6.7941 6.7941 7.3030 7.3030 7.6717 7.6717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3314-0.2405 ( 4686 PWs) bands (ev): -14.6500 -14.6500 -14.5433 -14.5433 -11.5634 -11.5634 -11.4342 -11.4342 -5.4350 -5.4350 -4.2319 -4.2319 -4.0536 -4.0536 -3.7584 -3.7584 -2.9591 -2.9591 -2.5912 -2.5912 -2.3687 -2.3687 -1.9261 -1.9261 -1.6639 -1.6639 -1.2655 -1.2655 -1.0632 -1.0632 -0.5685 -0.5685 -0.4157 -0.4157 0.5502 0.5502 1.1659 1.1659 1.7236 1.7236 2.0885 2.0885 5.4459 5.4459 6.7139 6.7139 7.3696 7.3696 7.7774 7.7776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.1126-0.0211 ( 4675 PWs) bands (ev): -14.6964 -14.6964 -14.5213 -14.5213 -11.6384 -11.6384 -11.4157 -11.4157 -5.4796 -5.4796 -4.2357 -4.2357 -4.0045 -4.0045 -3.7955 -3.7955 -2.9998 -2.9998 -2.6346 -2.6346 -2.3161 -2.3161 -2.0075 -2.0075 -1.5465 -1.5465 -1.2545 -1.2545 -0.8925 -0.8925 -0.7026 -0.7026 -0.4717 -0.4717 0.9139 0.9139 1.3350 1.3350 1.9266 1.9266 2.3468 2.3468 5.1820 5.1820 6.6283 6.6283 7.6844 7.6844 7.8302 7.8302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.1126 0.2053 ( 4688 PWs) bands (ev): -14.6835 -14.6835 -14.5346 -14.5346 -11.6614 -11.6614 -11.3886 -11.3886 -5.4725 -5.4725 -4.2086 -4.2086 -4.0626 -4.0626 -3.8849 -3.8849 -2.9825 -2.9825 -2.6459 -2.6459 -2.3057 -2.3057 -1.9956 -1.9956 -1.4549 -1.4549 -1.1649 -1.1649 -0.8502 -0.8502 -0.7564 -0.7564 -0.4551 -0.4551 0.8923 0.8923 1.2717 1.2717 1.9423 1.9423 2.2989 2.2989 5.0959 5.0959 6.8738 6.8738 7.4937 7.4937 7.7934 7.7935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.1126-0.4739 ( 4697 PWs) bands (ev): -14.6665 -14.6665 -14.5512 -14.5512 -11.6250 -11.6250 -11.4339 -11.4339 -5.4253 -5.4253 -4.2205 -4.2205 -4.1110 -4.1110 -3.8404 -3.8404 -2.8755 -2.8755 -2.6456 -2.6456 -2.2983 -2.2983 -1.9975 -1.9975 -1.6348 -1.6348 -1.0811 -1.0811 -0.9977 -0.9977 -0.7402 -0.7402 -0.5797 -0.5797 1.0931 1.0931 1.1886 1.1886 1.9812 1.9812 2.2903 2.2903 5.4711 5.4711 7.0768 7.0768 7.4718 7.4718 7.7129 7.7129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.1126-0.2475 ( 4672 PWs) bands (ev): -14.6824 -14.6824 -14.5348 -14.5348 -11.5860 -11.5860 -11.4770 -11.4770 -5.4347 -5.4347 -4.2429 -4.2429 -4.0439 -4.0439 -3.7675 -3.7675 -2.8665 -2.8665 -2.6414 -2.6414 -2.3066 -2.3066 -1.9451 -1.9451 -1.8412 -1.8412 -1.1983 -1.1983 -0.9598 -0.9598 -0.7493 -0.7493 -0.5291 -0.5291 1.0379 1.0379 1.3119 1.3119 1.9626 1.9626 2.3330 2.3330 5.5893 5.5893 6.7513 6.7513 7.5694 7.5695 7.8071 7.8073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1062-0.0282 ( 4672 PWs) bands (ev): -14.7039 -14.7039 -14.5178 -14.5178 -11.6607 -11.6607 -11.4421 -11.4421 -5.4729 -5.4729 -4.2103 -4.2103 -3.9666 -3.9666 -3.7666 -3.7666 -2.9148 -2.9148 -2.6464 -2.6464 -2.2434 -2.2434 -2.0873 -2.0873 -1.8135 -1.8135 -1.1873 -1.1873 -1.1110 -1.1110 -0.6416 -0.6416 -0.4093 -0.4093 1.0489 1.0489 1.4873 1.4873 2.1694 2.1694 2.4266 2.4266 5.3364 5.3364 6.7217 6.7217 7.6691 7.6691 7.7772 7.7772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1062 0.1982 ( 4683 PWs) bands (ev): -14.6900 -14.6900 -14.5323 -14.5323 -11.6975 -11.6975 -11.3981 -11.3981 -5.4763 -5.4763 -4.1854 -4.1854 -4.0459 -4.0459 -3.8561 -3.8561 -2.9085 -2.9085 -2.6800 -2.6800 -2.2312 -2.2312 -2.0904 -2.0904 -1.5718 -1.5718 -1.1440 -1.1440 -1.0100 -1.0100 -0.6865 -0.6865 -0.4411 -0.4411 0.9242 0.9242 1.4712 1.4712 2.1914 2.1914 2.3836 2.3836 5.1401 5.1401 7.0353 7.0353 7.5467 7.5467 7.6754 7.6754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1062-0.4809 ( 4680 PWs) bands (ev): -14.6717 -14.6717 -14.5502 -14.5502 -11.6767 -11.6767 -11.4260 -11.4260 -5.4360 -5.4360 -4.2138 -4.2138 -4.0847 -4.0847 -3.8085 -3.8085 -2.7995 -2.7995 -2.6805 -2.6805 -2.2298 -2.2298 -2.1247 -2.1247 -1.6122 -1.6122 -1.0995 -1.0995 -1.0352 -1.0352 -0.7966 -0.7966 -0.6187 -0.6187 1.1097 1.1097 1.4028 1.4028 2.1991 2.1991 2.4101 2.4101 5.4873 5.4873 7.2138 7.2138 7.5852 7.5852 7.7510 7.7510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1062-0.2545 ( 4664 PWs) bands (ev): -14.6890 -14.6890 -14.5323 -14.5323 -11.6279 -11.6279 -11.4820 -11.4820 -5.4340 -5.4340 -4.2296 -4.2296 -4.0105 -4.0105 -3.7273 -3.7273 -2.7654 -2.7654 -2.6460 -2.6460 -2.2244 -2.2244 -2.1062 -2.1062 -1.9766 -1.9766 -1.1439 -1.1439 -1.1085 -1.1085 -0.7284 -0.7284 -0.5582 -0.5582 1.1981 1.1981 1.4341 1.4341 2.1779 2.1779 2.4523 2.4523 5.7370 5.7370 6.8105 6.8105 7.5754 7.5754 7.7521 7.7521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3249-0.0352 ( 4668 PWs) bands (ev): -14.6821 -14.6821 -14.5207 -14.5207 -11.6600 -11.6600 -11.4410 -11.4410 -5.4626 -5.4626 -4.1825 -4.1825 -3.8885 -3.8885 -3.6818 -3.6818 -2.8577 -2.8577 -2.5901 -2.5901 -2.3204 -2.3204 -2.0978 -2.0978 -1.9521 -1.9521 -1.4225 -1.4225 -1.1046 -1.1046 -0.6623 -0.6623 -0.4135 -0.4135 1.0208 1.0208 1.3935 1.3935 2.1040 2.1040 2.3688 2.3688 5.6079 5.6079 6.7854 6.7854 7.3932 7.3932 7.8806 7.8806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3249 0.1912 ( 4672 PWs) bands (ev): -14.6699 -14.6699 -14.5334 -14.5334 -11.6945 -11.6945 -11.3987 -11.3987 -5.4675 -5.4675 -4.1742 -4.1742 -3.9305 -3.9305 -3.8080 -3.8080 -2.8683 -2.8683 -2.6550 -2.6550 -2.3244 -2.3244 -2.0640 -2.0640 -1.7044 -1.7044 -1.3489 -1.3489 -1.0117 -1.0117 -0.7100 -0.7100 -0.4194 -0.4194 0.9646 0.9646 1.3488 1.3488 2.1265 2.1265 2.3167 2.3167 5.3188 5.3188 6.9784 6.9784 7.4050 7.4050 7.7321 7.7321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3249-0.4880 ( 4678 PWs) bands (ev): -14.6539 -14.6539 -14.5492 -14.5492 -11.6868 -11.6868 -11.4091 -11.4091 -5.4416 -5.4416 -4.1719 -4.1719 -4.0186 -4.0186 -3.7842 -3.7842 -2.8110 -2.8110 -2.6573 -2.6573 -2.3287 -2.3287 -2.0543 -2.0543 -1.6889 -1.6889 -1.2796 -1.2796 -1.0929 -1.0929 -0.7294 -0.7294 -0.5141 -0.5141 1.1236 1.1236 1.2456 1.2456 2.1426 2.1426 2.3124 2.3124 5.4646 5.4646 7.1238 7.1238 7.4405 7.4405 7.7254 7.7256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3249-0.2616 ( 4673 PWs) bands (ev): -14.6691 -14.6691 -14.5336 -14.5336 -11.6489 -11.6489 -11.4547 -11.4547 -5.4369 -5.4369 -4.1878 -4.1878 -3.9490 -3.9490 -3.6909 -3.6909 -2.7668 -2.7668 -2.5977 -2.5977 -2.3083 -2.3083 -2.1315 -2.1315 -1.9454 -1.9454 -1.3563 -1.3563 -1.1312 -1.1312 -0.7639 -0.7639 -0.4492 -0.4492 1.1346 1.1346 1.3351 1.3351 2.1158 2.1158 2.3630 2.3630 5.7809 5.7809 6.8909 6.8909 7.4281 7.4281 7.7554 7.7562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.9877 0.0070 ( 4685 PWs) bands (ev): -14.6415 -14.6415 -14.5337 -14.5337 -11.6350 -11.6350 -11.4145 -11.4145 -5.4502 -5.4502 -4.1982 -4.1982 -3.8753 -3.8753 -3.5782 -3.5782 -2.8677 -2.8677 -2.4333 -2.4333 -2.3571 -2.3571 -2.1136 -2.1136 -1.9500 -1.9500 -1.5873 -1.5873 -1.2428 -1.2428 -0.5702 -0.5702 -0.5061 -0.5061 0.7260 0.7260 1.3827 1.3827 1.8605 1.8605 2.1011 2.1011 5.7265 5.7265 6.7273 6.7273 7.2385 7.2385 7.7394 7.7394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.9877 0.2334 ( 4684 PWs) bands (ev): -14.6333 -14.6333 -14.5420 -14.5420 -11.6526 -11.6526 -11.3916 -11.3916 -5.4475 -5.4475 -4.2012 -4.2012 -3.8897 -3.8897 -3.7104 -3.7104 -2.8882 -2.8882 -2.4688 -2.4688 -2.4017 -2.4017 -2.0556 -2.0556 -1.8052 -1.8052 -1.5995 -1.5995 -1.0844 -1.0844 -0.5919 -0.5919 -0.4433 -0.4433 0.7976 0.7976 1.2517 1.2517 1.8787 1.8787 2.0631 2.0631 5.4608 5.4608 6.8104 6.8104 7.2694 7.2694 7.6903 7.6905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.9877-0.4457 ( 4689 PWs) bands (ev): -14.6225 -14.6225 -14.5527 -14.5527 -11.6518 -11.6518 -11.3911 -11.3911 -5.4331 -5.4331 -4.2089 -4.2089 -3.9022 -3.9022 -3.7933 -3.7933 -2.8839 -2.8839 -2.5056 -2.5056 -2.3978 -2.3978 -1.9827 -1.9827 -1.8244 -1.8244 -1.5674 -1.5674 -1.0351 -1.0351 -0.5441 -0.5441 -0.4478 -0.4478 0.9124 0.9124 1.1454 1.1454 1.8615 1.8615 2.0590 2.0590 5.3712 5.3712 6.8129 6.8129 7.3925 7.3925 7.5648 7.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.9877-0.2193 ( 4674 PWs) bands (ev): -14.6327 -14.6327 -14.5423 -14.5423 -11.6341 -11.6341 -11.4141 -11.4141 -5.4356 -5.4356 -4.2080 -4.2080 -3.8840 -3.8840 -3.6802 -3.6802 -2.8441 -2.8441 -2.4646 -2.4646 -2.3778 -2.3778 -2.0645 -2.0645 -1.9553 -1.9553 -1.4656 -1.4656 -1.2419 -1.2419 -0.6276 -0.6276 -0.4174 -0.4174 0.7898 0.7898 1.3223 1.3223 1.8469 1.8469 2.0924 2.0924 5.6397 5.6397 6.7367 6.7367 7.3392 7.3392 7.6314 7.6314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.7689-0.0000 ( 4688 PWs) bands (ev): -14.5965 -14.5965 -14.5631 -14.5631 -11.6048 -11.6048 -11.3819 -11.3819 -5.4443 -5.4443 -4.2411 -4.2411 -3.9251 -3.9251 -3.5715 -3.5715 -2.9290 -2.9290 -2.5241 -2.5241 -2.2320 -2.2320 -1.9126 -1.9126 -1.7079 -1.7079 -1.6205 -1.6205 -1.4256 -1.4256 -0.8175 -0.8175 -0.2807 -0.2807 0.4637 0.4637 1.3197 1.3197 1.6775 1.6775 1.8036 1.8036 5.5799 5.5799 6.6477 6.6477 7.2404 7.2404 7.7344 7.7344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.7689 0.2264 ( 4690 PWs) bands (ev): -14.5937 -14.5937 -14.5657 -14.5657 -11.5995 -11.5995 -11.3857 -11.3857 -5.4305 -5.4305 -4.2515 -4.2515 -3.9188 -3.9188 -3.6821 -3.6821 -2.9213 -2.9213 -2.5451 -2.5451 -2.2237 -2.2237 -2.0175 -2.0175 -1.7654 -1.7654 -1.6127 -1.6127 -1.1703 -1.1703 -0.6571 -0.6571 -0.2934 -0.2934 0.4865 0.4865 1.2192 1.2192 1.6574 1.6574 1.8441 1.8441 5.4490 5.4490 6.5829 6.5829 7.3201 7.3201 7.6449 7.6449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.7689-0.4528 ( 4702 PWs) bands (ev): -14.5902 -14.5902 -14.5689 -14.5689 -11.5939 -11.5939 -11.3896 -11.3896 -5.4162 -5.4162 -4.2616 -4.2616 -3.9058 -3.9058 -3.7871 -3.7871 -2.9339 -2.9339 -2.5658 -2.5658 -2.1778 -2.1778 -2.0815 -2.0815 -1.8427 -1.8427 -1.5768 -1.5768 -0.9777 -0.9777 -0.5111 -0.5111 -0.3054 -0.3054 0.5231 0.5231 1.1277 1.1277 1.6246 1.6246 1.8724 1.8724 5.3065 5.3065 6.5296 6.5296 7.4377 7.4377 7.5349 7.5349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.7689-0.2264 ( 4690 PWs) bands (ev): -14.5937 -14.5937 -14.5657 -14.5657 -11.5995 -11.5995 -11.3857 -11.3857 -5.4305 -5.4305 -4.2515 -4.2515 -3.9188 -3.9188 -3.6821 -3.6821 -2.9213 -2.9213 -2.5451 -2.5451 -2.2237 -2.2237 -2.0175 -2.0175 -1.7654 -1.7654 -1.6127 -1.6127 -1.1703 -1.1703 -0.6571 -0.6571 -0.2934 -0.2934 0.4865 0.4865 1.2192 1.2192 1.6574 1.6574 1.8441 1.8441 5.4490 5.4490 6.5829 6.5829 7.3201 7.3201 7.6449 7.6449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.5502-0.0070 ( 4696 PWs) bands (ev): -14.6095 -14.6095 -14.5585 -14.5585 -11.5939 -11.5939 -11.3667 -11.3667 -5.4556 -5.4556 -4.2600 -4.2600 -3.9825 -3.9825 -3.6379 -3.6379 -3.0134 -3.0134 -2.5790 -2.5790 -2.3051 -2.3051 -1.7842 -1.7842 -1.5431 -1.5431 -1.4313 -1.4313 -1.2251 -1.2251 -0.9637 -0.9637 -0.2293 -0.2293 0.4274 0.4274 1.1462 1.1462 1.5377 1.5377 1.8828 1.8828 5.3554 5.3554 6.5558 6.5558 7.4198 7.4198 7.7896 7.7896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.5502 0.2193 ( 4685 PWs) bands (ev): -14.6057 -14.6057 -14.5618 -14.5618 -11.5793 -11.5793 -11.3819 -11.3819 -5.4348 -5.4348 -4.2701 -4.2701 -3.9601 -3.9601 -3.7425 -3.7425 -2.9850 -2.9850 -2.5962 -2.5962 -2.3362 -2.3362 -1.8855 -1.8855 -1.6913 -1.6913 -1.2909 -1.2909 -1.0494 -1.0494 -0.7867 -0.7867 -0.2522 -0.2522 0.3686 0.3686 1.1329 1.1329 1.5096 1.5096 1.9295 1.9295 5.3275 5.3275 6.4648 6.4648 7.4717 7.4717 7.7085 7.7085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.5502-0.4598 ( 4699 PWs) bands (ev): -14.6006 -14.6006 -14.5664 -14.5664 -11.5507 -11.5507 -11.4126 -11.4126 -5.4086 -5.4086 -4.2686 -4.2686 -3.9780 -3.9780 -3.8028 -3.8028 -2.9615 -2.9615 -2.5879 -2.5879 -2.3298 -2.3298 -2.0033 -2.0033 -1.8126 -1.8126 -1.1993 -1.1993 -0.9261 -0.9261 -0.6057 -0.6057 -0.2515 -0.2515 0.2741 0.2741 1.1061 1.1061 1.5365 1.5365 1.9341 1.9341 5.3471 5.3471 6.5274 6.5274 7.3240 7.3240 7.6553 7.6553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.5502-0.2334 ( 4698 PWs) bands (ev): -14.6052 -14.6052 -14.5623 -14.5623 -11.5704 -11.5704 -11.3922 -11.3922 -5.4308 -5.4308 -4.2579 -4.2579 -3.9946 -3.9946 -3.7134 -3.7134 -2.9765 -2.9765 -2.5747 -2.5747 -2.3083 -2.3083 -1.9327 -1.9327 -1.7172 -1.7172 -1.2882 -1.2882 -1.1359 -1.1359 -0.7145 -0.7145 -0.2266 -0.2266 0.3258 0.3258 1.1282 1.1282 1.5663 1.5663 1.8933 1.8933 5.3756 5.3756 6.6257 6.6257 7.2681 7.2681 7.7202 7.7202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.4971-0.0211 ( 4692 PWs) bands (ev): -14.6051 -14.6051 -14.5600 -14.5600 -11.5977 -11.5977 -11.3722 -11.3722 -5.4562 -5.4562 -4.2363 -4.2363 -3.9167 -3.9167 -3.6734 -3.6734 -3.0312 -3.0312 -2.5242 -2.5242 -2.2249 -2.2249 -1.8770 -1.8770 -1.6693 -1.6693 -1.5705 -1.5705 -1.1869 -1.1869 -0.8144 -0.8144 -0.2557 -0.2557 0.4272 0.4272 1.1031 1.1031 1.4392 1.4392 2.1028 2.1028 5.4089 5.4089 6.2819 6.2819 7.7286 7.7286 7.8482 7.8482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.4971 0.2053 ( 4695 PWs) bands (ev): -14.6022 -14.6022 -14.5625 -14.5625 -11.5928 -11.5928 -11.3758 -11.3758 -5.4406 -5.4406 -4.2351 -4.2351 -3.9035 -3.9035 -3.7966 -3.7966 -3.0306 -3.0306 -2.5224 -2.5224 -2.2818 -2.2818 -1.8986 -1.8986 -1.7271 -1.7271 -1.5209 -1.5209 -0.9864 -0.9864 -0.7045 -0.7045 -0.2529 -0.2529 0.4151 0.4151 1.1188 1.1188 1.3908 1.3908 2.0953 2.0953 5.2757 5.2757 6.3337 6.3337 7.6600 7.6600 7.7644 7.7644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.4971-0.4739 ( 4686 PWs) bands (ev): -14.5972 -14.5972 -14.5670 -14.5670 -11.5675 -11.5675 -11.4030 -11.4030 -5.4147 -5.4147 -4.2183 -4.2183 -3.9782 -3.9782 -3.8188 -3.8188 -3.0112 -3.0112 -2.5074 -2.5074 -2.2714 -2.2714 -2.0365 -2.0365 -1.7944 -1.7944 -1.4372 -1.4372 -0.9212 -0.9212 -0.5264 -0.5264 -0.2319 -0.2319 0.3237 0.3237 1.1398 1.1398 1.4111 1.4111 2.0645 2.0645 5.2826 5.2826 6.4544 6.4544 7.5116 7.5116 7.7322 7.7322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.4971-0.2475 ( 4689 PWs) bands (ev): -14.6008 -14.6008 -14.5637 -14.5637 -11.5738 -11.5738 -11.3980 -11.3980 -5.4314 -5.4314 -4.2247 -4.2247 -3.9555 -3.9555 -3.7358 -3.7358 -3.0056 -3.0056 -2.5028 -2.5028 -2.2015 -2.2015 -2.0434 -2.0434 -1.7605 -1.7605 -1.4579 -1.4579 -1.1428 -1.1428 -0.6158 -0.6158 -0.2335 -0.2335 0.3274 0.3274 1.1640 1.1640 1.4336 1.4336 2.0788 2.0788 5.3959 5.3959 6.3978 6.3978 7.5694 7.5694 7.8099 7.8099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.2783-0.0282 ( 4681 PWs) bands (ev): -14.6499 -14.6499 -14.5336 -14.5336 -11.6227 -11.6227 -11.4007 -11.4007 -5.4598 -5.4598 -4.2136 -4.2136 -3.9105 -3.9105 -3.7063 -3.7063 -2.9706 -2.9706 -2.4748 -2.4748 -2.3476 -2.3476 -2.0064 -2.0064 -1.6937 -1.6937 -1.5905 -1.5905 -1.0844 -1.0844 -0.5812 -0.5812 -0.4884 -0.4884 0.6890 0.6890 1.2451 1.2451 1.6800 1.6800 2.2274 2.2274 5.4463 5.4463 6.4891 6.4891 7.5244 7.5244 7.9323 7.9325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.2783 0.1982 ( 4694 PWs) bands (ev): -14.6415 -14.6415 -14.5421 -14.5421 -11.6409 -11.6409 -11.3776 -11.3776 -5.4556 -5.4556 -4.2058 -4.2058 -3.9244 -3.9244 -3.8324 -3.8324 -2.9796 -2.9796 -2.4825 -2.4825 -2.3835 -2.3835 -2.0081 -2.0081 -1.6428 -1.6428 -1.5022 -1.5022 -0.9207 -0.9207 -0.6138 -0.6138 -0.4349 -0.4349 0.7814 0.7814 1.1040 1.1040 1.6825 1.6825 2.1880 2.1880 5.2286 5.2286 6.6136 6.6136 7.4870 7.4870 7.8195 7.8195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.2783-0.4809 ( 4698 PWs) bands (ev): -14.6298 -14.6298 -14.5535 -14.5535 -11.6173 -11.6173 -11.4052 -11.4052 -5.4239 -5.4239 -4.1949 -4.1949 -4.0188 -4.0188 -3.8083 -3.8083 -2.9274 -2.9274 -2.4583 -2.4583 -2.3946 -2.3946 -2.0346 -2.0346 -1.7921 -1.7921 -1.3854 -1.3854 -0.9811 -0.9811 -0.5180 -0.5180 -0.4677 -0.4677 0.7768 0.7768 1.1375 1.1375 1.7113 1.7113 2.1594 2.1594 5.3557 5.3557 6.7386 6.7386 7.4879 7.4879 7.6249 7.6249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.2783-0.2545 ( 4673 PWs) bands (ev): -14.6402 -14.6402 -14.5429 -14.5429 -11.5928 -11.5928 -11.4347 -11.4347 -5.4292 -5.4292 -4.2099 -4.2099 -3.9636 -3.9636 -3.7257 -3.7257 -2.9012 -2.9012 -2.4424 -2.4424 -2.3547 -2.3547 -2.0257 -2.0257 -1.9012 -1.9012 -1.4193 -1.4193 -1.1600 -1.1600 -0.5899 -0.5899 -0.4193 -0.4193 0.6996 0.6996 1.2656 1.2656 1.7041 1.7041 2.1956 2.1956 5.5841 5.5841 6.6002 6.6002 7.4967 7.4967 7.7522 7.7524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.0595-0.0352 ( 4668 PWs) bands (ev): -14.6821 -14.6821 -14.5207 -14.5207 -11.6600 -11.6600 -11.4410 -11.4410 -5.4626 -5.4626 -4.1825 -4.1825 -3.8885 -3.8885 -3.6818 -3.6818 -2.8577 -2.8577 -2.5901 -2.5901 -2.3204 -2.3204 -2.0978 -2.0978 -1.9521 -1.9521 -1.4225 -1.4225 -1.1046 -1.1046 -0.6623 -0.6623 -0.4135 -0.4135 1.0208 1.0208 1.3935 1.3935 2.1040 2.1040 2.3688 2.3688 5.6079 5.6079 6.7854 6.7854 7.3932 7.3932 7.8805 7.8806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.0595 0.1912 ( 4672 PWs) bands (ev): -14.6699 -14.6699 -14.5334 -14.5334 -11.6945 -11.6945 -11.3987 -11.3987 -5.4675 -5.4675 -4.1742 -4.1742 -3.9305 -3.9305 -3.8080 -3.8080 -2.8683 -2.8683 -2.6550 -2.6550 -2.3244 -2.3244 -2.0640 -2.0640 -1.7044 -1.7044 -1.3489 -1.3489 -1.0117 -1.0117 -0.7100 -0.7100 -0.4194 -0.4194 0.9646 0.9646 1.3488 1.3488 2.1265 2.1265 2.3167 2.3167 5.3188 5.3188 6.9784 6.9784 7.4050 7.4050 7.7321 7.7321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.0595-0.4880 ( 4678 PWs) bands (ev): -14.6539 -14.6539 -14.5492 -14.5492 -11.6868 -11.6868 -11.4091 -11.4091 -5.4416 -5.4416 -4.1719 -4.1719 -4.0186 -4.0186 -3.7842 -3.7842 -2.8110 -2.8110 -2.6573 -2.6573 -2.3287 -2.3287 -2.0543 -2.0543 -1.6889 -1.6889 -1.2796 -1.2796 -1.0929 -1.0929 -0.7294 -0.7294 -0.5141 -0.5141 1.1236 1.1236 1.2456 1.2456 2.1426 2.1426 2.3124 2.3124 5.4646 5.4646 7.1238 7.1238 7.4405 7.4405 7.7257 7.7258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.0595-0.2616 ( 4673 PWs) bands (ev): -14.6691 -14.6691 -14.5336 -14.5336 -11.6489 -11.6489 -11.4547 -11.4547 -5.4369 -5.4369 -4.1878 -4.1878 -3.9490 -3.9490 -3.6909 -3.6909 -2.7668 -2.7668 -2.5977 -2.5977 -2.3083 -2.3083 -2.1315 -2.1315 -1.9454 -1.9454 -1.3563 -1.3563 -1.1312 -1.1312 -0.7639 -0.7639 -0.4492 -0.4492 1.1346 1.1346 1.3351 1.3351 2.1158 2.1158 2.3630 2.3630 5.7809 5.7809 6.8909 6.8909 7.4281 7.4281 7.7551 7.7557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1592-0.0423 ( 4668 PWs) bands (ev): -14.6911 -14.6911 -14.5172 -14.5172 -11.6821 -11.6821 -11.4622 -11.4622 -5.4653 -5.4653 -4.1594 -4.1594 -3.8476 -3.8476 -3.6070 -3.6070 -2.7840 -2.7840 -2.7354 -2.7354 -2.2394 -2.2394 -2.1647 -2.1647 -2.0683 -2.0683 -1.3564 -1.3564 -1.3112 -1.3112 -0.5853 -0.5853 -0.3509 -0.3509 1.1596 1.1596 1.4148 1.4148 2.2977 2.2977 2.5224 2.5224 5.8233 5.8233 6.9280 6.9280 7.3202 7.3203 7.7395 7.7397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1592 0.1841 ( 4660 PWs) bands (ev): -14.6776 -14.6776 -14.5312 -14.5312 -11.7177 -11.7177 -11.4192 -11.4192 -5.4697 -5.4697 -4.1526 -4.1526 -3.8896 -3.8896 -3.7518 -3.7518 -2.8353 -2.8353 -2.7702 -2.7702 -2.2287 -2.2287 -2.0311 -2.0311 -1.8421 -1.8421 -1.2962 -1.2962 -1.2411 -1.2411 -0.6515 -0.6515 -0.4160 -0.4160 1.0719 1.0719 1.4185 1.4185 2.3259 2.3259 2.4852 2.4852 5.5033 5.5033 7.1001 7.1001 7.3802 7.3802 7.6248 7.6248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1592-0.4950 ( 4663 PWs) bands (ev): -14.6605 -14.6605 -14.5486 -14.5486 -11.7257 -11.7257 -11.4101 -11.4101 -5.4563 -5.4563 -4.1373 -4.1373 -3.9858 -3.9858 -3.7692 -3.7692 -2.8734 -2.8734 -2.7178 -2.7178 -2.2316 -2.2316 -1.9732 -1.9732 -1.6991 -1.6991 -1.3111 -1.3111 -1.1969 -1.1969 -0.7516 -0.7516 -0.5030 -0.5030 1.1277 1.1277 1.3577 1.3577 2.3640 2.3640 2.4620 2.4620 5.5317 5.5317 7.2341 7.2341 7.4558 7.4558 7.6549 7.6549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1592-0.2686 ( 4656 PWs) bands (ev): -14.6772 -14.6772 -14.5312 -14.5312 -11.6930 -11.6930 -11.4503 -11.4503 -5.4510 -5.4510 -4.1589 -4.1589 -3.9095 -3.9095 -3.6660 -3.6660 -2.8086 -2.8086 -2.6996 -2.6996 -2.2400 -2.2400 -2.1091 -2.1091 -1.9101 -1.9101 -1.3655 -1.3655 -1.2746 -1.2746 -0.6652 -0.6652 -0.4634 -0.4634 1.2461 1.2461 1.3478 1.3478 2.3262 2.3262 2.5089 2.5089 5.8281 5.8281 7.0411 7.0411 7.3699 7.3699 7.5225 7.5225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-1.1534 0.0000 ( 4666 PWs) bands (ev): -14.6756 -14.6756 -14.5205 -14.5205 -11.6710 -11.6710 -11.4507 -11.4507 -5.4598 -5.4598 -4.1622 -4.1622 -3.8419 -3.8419 -3.5541 -3.5541 -2.7774 -2.7774 -2.6919 -2.6919 -2.2747 -2.2747 -2.1951 -2.1951 -2.0653 -2.0653 -1.4365 -1.4365 -1.2607 -1.2607 -0.6325 -0.6325 -0.3919 -0.3919 1.0415 1.0415 1.4144 1.4144 2.1924 2.1924 2.3732 2.3732 5.8979 5.8979 6.9349 6.9349 7.2349 7.2349 7.7230 7.7231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-1.1534 0.2264 ( 4663 PWs) bands (ev): -14.6634 -14.6634 -14.5329 -14.5329 -11.6928 -11.6928 -11.4243 -11.4243 -5.4557 -5.4557 -4.1632 -4.1632 -3.8742 -3.8742 -3.6818 -3.6818 -2.8083 -2.8083 -2.7174 -2.7174 -2.3051 -2.3051 -2.0348 -2.0348 -1.9022 -1.9022 -1.3764 -1.3764 -1.2463 -1.2463 -0.7132 -0.7132 -0.4063 -0.4063 1.0716 1.0716 1.3581 1.3581 2.2021 2.2021 2.3482 2.3482 5.6789 5.6789 7.0400 7.0400 7.3116 7.3116 7.6559 7.6559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-1.1534-0.4528 ( 4670 PWs) bands (ev): -14.6482 -14.6482 -14.5484 -14.5484 -11.7109 -11.7109 -11.4015 -11.4015 -5.4525 -5.4525 -4.1560 -4.1560 -3.9251 -3.9251 -3.7734 -3.7734 -2.8602 -2.8602 -2.7061 -2.7061 -2.3122 -2.3122 -1.9106 -1.9106 -1.7606 -1.7606 -1.3590 -1.3590 -1.2259 -1.2259 -0.7196 -0.7196 -0.4515 -0.4515 1.1343 1.1343 1.2476 1.2476 2.2311 2.2311 2.3100 2.3100 5.4987 5.4987 7.1499 7.1499 7.3820 7.3820 7.6736 7.6736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-1.1534-0.2264 ( 4663 PWs) bands (ev): -14.6634 -14.6634 -14.5329 -14.5329 -11.6928 -11.6928 -11.4243 -11.4243 -5.4557 -5.4557 -4.1632 -4.1632 -3.8742 -3.8742 -3.6818 -3.6818 -2.8083 -2.8083 -2.7174 -2.7174 -2.3051 -2.3051 -2.0348 -2.0348 -1.9022 -1.9022 -1.3764 -1.3764 -1.2463 -1.2463 -0.7132 -0.7132 -0.4063 -0.4063 1.0716 1.0716 1.3581 1.3581 2.2021 2.2021 2.3482 2.3482 5.6789 5.6789 7.0400 7.0400 7.3116 7.3116 7.6562 7.6565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.9346-0.0070 ( 4685 PWs) bands (ev): -14.6415 -14.6415 -14.5337 -14.5337 -11.6350 -11.6350 -11.4145 -11.4145 -5.4502 -5.4502 -4.1982 -4.1982 -3.8753 -3.8753 -3.5782 -3.5782 -2.8677 -2.8677 -2.4333 -2.4333 -2.3571 -2.3571 -2.1136 -2.1136 -1.9500 -1.9500 -1.5873 -1.5873 -1.2428 -1.2428 -0.5702 -0.5702 -0.5061 -0.5061 0.7260 0.7260 1.3827 1.3827 1.8605 1.8605 2.1011 2.1011 5.7265 5.7265 6.7273 6.7273 7.2385 7.2385 7.7394 7.7394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.9346 0.2193 ( 4674 PWs) bands (ev): -14.6327 -14.6327 -14.5423 -14.5423 -11.6341 -11.6341 -11.4141 -11.4141 -5.4356 -5.4356 -4.2080 -4.2080 -3.8840 -3.8840 -3.6802 -3.6802 -2.8441 -2.8441 -2.4646 -2.4646 -2.3778 -2.3778 -2.0645 -2.0645 -1.9553 -1.9553 -1.4656 -1.4656 -1.2419 -1.2419 -0.6276 -0.6276 -0.4174 -0.4174 0.7898 0.7898 1.3223 1.3223 1.8469 1.8469 2.0924 2.0924 5.6397 5.6397 6.7367 6.7367 7.3392 7.3392 7.6314 7.6314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.9346-0.4598 ( 4689 PWs) bands (ev): -14.6225 -14.6225 -14.5527 -14.5527 -11.6518 -11.6518 -11.3911 -11.3911 -5.4331 -5.4331 -4.2089 -4.2089 -3.9022 -3.9022 -3.7933 -3.7933 -2.8839 -2.8839 -2.5056 -2.5056 -2.3978 -2.3978 -1.9827 -1.9827 -1.8244 -1.8244 -1.5674 -1.5674 -1.0351 -1.0351 -0.5441 -0.5441 -0.4478 -0.4478 0.9124 0.9124 1.1454 1.1454 1.8615 1.8615 2.0590 2.0590 5.3712 5.3712 6.8129 6.8129 7.3925 7.3925 7.5648 7.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.9346-0.2334 ( 4684 PWs) bands (ev): -14.6333 -14.6333 -14.5420 -14.5420 -11.6526 -11.6526 -11.3916 -11.3916 -5.4475 -5.4475 -4.2012 -4.2012 -3.8897 -3.8897 -3.7104 -3.7104 -2.8882 -2.8882 -2.4688 -2.4688 -2.4017 -2.4017 -2.0556 -2.0556 -1.8052 -1.8052 -1.5995 -1.5995 -1.0844 -1.0844 -0.5919 -0.5919 -0.4433 -0.4433 0.7976 0.7976 1.2517 1.2517 1.8787 1.8787 2.0631 2.0631 5.4608 5.4608 6.8104 6.8104 7.2694 7.2694 7.6903 7.6903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.7158-0.0141 ( 4697 PWs) bands (ev): -14.5993 -14.5993 -14.5621 -14.5621 -11.6026 -11.6026 -11.3789 -11.3789 -5.4497 -5.4497 -4.2336 -4.2336 -3.9059 -3.9059 -3.6237 -3.6237 -2.9848 -2.9848 -2.5167 -2.5167 -2.1728 -2.1728 -1.9187 -1.9187 -1.7294 -1.7294 -1.6746 -1.6746 -1.2741 -1.2741 -0.7948 -0.7948 -0.2768 -0.2768 0.4515 0.4515 1.2113 1.2113 1.4974 1.4974 2.0420 2.0420 5.5148 5.5148 6.3846 6.3846 7.5154 7.5154 7.8413 7.8414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.7158 0.2123 ( 4684 PWs) bands (ev): -14.5957 -14.5957 -14.5653 -14.5653 -11.5872 -11.5872 -11.3946 -11.3946 -5.4299 -5.4299 -4.2418 -4.2418 -3.8928 -3.8928 -3.7305 -3.7305 -2.9635 -2.9635 -2.5200 -2.5200 -2.2078 -2.2078 -1.9968 -1.9968 -1.8446 -1.8446 -1.4944 -1.4944 -1.2058 -1.2058 -0.6313 -0.6313 -0.2795 -0.2795 0.4157 0.4157 1.2428 1.2428 1.4648 1.4648 2.0366 2.0366 5.4484 5.4484 6.3822 6.3822 7.5142 7.5142 7.8005 7.8005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.7158-0.4668 ( 4694 PWs) bands (ev): -14.5925 -14.5925 -14.5681 -14.5681 -11.5862 -11.5862 -11.3933 -11.3933 -5.4170 -5.4170 -4.2353 -4.2353 -3.9224 -3.9224 -3.8158 -3.8158 -2.9845 -2.9845 -2.5292 -2.5292 -2.1686 -2.1686 -2.0498 -2.0498 -1.8635 -1.8635 -1.5662 -1.5662 -0.9471 -0.9471 -0.5070 -0.5070 -0.2682 -0.2682 0.4452 0.4452 1.1412 1.1412 1.4794 1.4794 2.0126 2.0126 5.2797 5.2797 6.4799 6.4799 7.5023 7.5023 7.6448 7.6448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.7158-0.2405 ( 4701 PWs) bands (ev): -14.5968 -14.5968 -14.5643 -14.5643 -11.6016 -11.6016 -11.3777 -11.3777 -5.4376 -5.4376 -4.2286 -4.2286 -3.9272 -3.9272 -3.7275 -3.7275 -2.9944 -2.9944 -2.5189 -2.5189 -2.1683 -2.1683 -1.9157 -1.9157 -1.8528 -1.8528 -1.6696 -1.6696 -1.0348 -1.0348 -0.6572 -0.6572 -0.2644 -0.2644 0.4761 0.4761 1.1288 1.1288 1.4976 1.4976 2.0249 2.0249 5.3376 5.3376 6.4891 6.4891 7.4536 7.4536 7.7238 7.7239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 3.8805 ev ! total energy = -207.13767475 Ry Harris-Foulkes estimate = -207.13767475 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -81.89383028 Ry hartree contribution = 61.54144367 Ry xc contribution = -62.53681294 Ry ewald contribution = -124.24847520 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file HgC2xSNx2.save init_run : 5.20s CPU 5.57s WALL ( 1 calls) electrons : 139.07s CPU 146.94s WALL ( 1 calls) Called by init_run: wfcinit : 4.10s CPU 4.29s WALL ( 1 calls) potinit : 0.13s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 118.12s CPU 124.03s WALL ( 10 calls) sum_band : 19.36s CPU 20.11s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.10s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.10s WALL ( 11 calls) newd : 1.51s CPU 2.24s WALL ( 11 calls) mix_rho : 0.05s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.43s WALL ( 2079 calls) cegterg : 113.14s CPU 114.82s WALL ( 990 calls) Called by sum_band: sum_band:bec : 3.56s CPU 3.56s WALL ( 990 calls) addusdens : 1.10s CPU 1.66s WALL ( 10 calls) Called by *egterg: h_psi : 77.96s CPU 79.34s WALL ( 4348 calls) s_psi : 4.26s CPU 4.30s WALL ( 4348 calls) g_psi : 0.13s CPU 0.17s WALL ( 3259 calls) cdiaghg : 23.64s CPU 23.95s WALL ( 4249 calls) cegterg:over : 3.53s CPU 3.56s WALL ( 3259 calls) cegterg:upda : 2.85s CPU 2.90s WALL ( 3259 calls) cegterg:last : 1.08s CPU 1.12s WALL ( 1061 calls) cdiaghg:chol : 1.50s CPU 1.43s WALL ( 4249 calls) cdiaghg:inve : 0.72s CPU 0.85s WALL ( 4249 calls) cdiaghg:para : 1.49s CPU 1.37s WALL ( 8498 calls) Called by h_psi: h_psi:vloc : 67.47s CPU 68.84s WALL ( 4348 calls) h_psi:vnl : 10.26s CPU 10.29s WALL ( 4348 calls) add_vuspsi : 4.82s CPU 4.88s WALL ( 4348 calls) General routines calbec : 6.94s CPU 6.98s WALL ( 5338 calls) fft : 0.26s CPU 0.24s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 70.44s CPU 71.79s WALL ( 710492 calls) interpolate : 0.08s CPU 0.07s WALL ( 84 calls) Parallel routines fft_scatter : 23.78s CPU 24.12s WALL ( 710901 calls) PWSCF : 2m31.08s CPU 2m50.60s WALL This run was terminated on: 16:19:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=