Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:22:31 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 17 5 643 428 73 Max 24 18 6 646 444 78 Sum 839 647 197 23187 15747 2693 bravais-lattice index = 14 lattice parameter (alat) = 6.6588 a.u. unit-cell volume = 373.7666 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 6.658775 celldm(2)= 1.000000 celldm(3)= 1.271231 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.091031 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.091031 0.995848 0.000000 ) a(3) = ( 0.000000 0.000000 1.271231 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.091411 -0.000000 ) b(2) = ( 0.000000 1.004169 -0.000000 ) b(3) = ( 0.000000 0.000000 0.786639 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Fe 8.00 55.84500 Fe( 1.00) Se 6.00 78.96000 Se( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.4544845 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4979240 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5455155 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4979240 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 136 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0000000 0.0000000 0.1311066), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.2622131), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 -0.3933197), wk = 0.0026042 k( 5) = ( 0.0000000 0.1255212 -0.0000000), wk = 0.0052083 k( 6) = ( 0.0000000 0.1255212 0.1311066), wk = 0.0104167 k( 7) = ( 0.0000000 0.1255212 0.2622131), wk = 0.0104167 k( 8) = ( 0.0000000 0.1255212 -0.3933197), wk = 0.0052083 k( 9) = ( 0.0000000 0.2510423 -0.0000000), wk = 0.0052083 k( 10) = ( 0.0000000 0.2510423 0.1311066), wk = 0.0104167 k( 11) = ( 0.0000000 0.2510423 0.2622131), wk = 0.0104167 k( 12) = ( 0.0000000 0.2510423 -0.3933197), wk = 0.0052083 k( 13) = ( 0.0000000 0.3765635 -0.0000000), wk = 0.0052083 k( 14) = ( 0.0000000 0.3765635 0.1311066), wk = 0.0104167 k( 15) = ( 0.0000000 0.3765635 0.2622131), wk = 0.0104167 k( 16) = ( 0.0000000 0.3765635 -0.3933197), wk = 0.0052083 k( 17) = ( 0.0000000 -0.5020846 0.0000000), wk = 0.0026042 k( 18) = ( 0.0000000 -0.5020846 0.1311066), wk = 0.0052083 k( 19) = ( 0.0000000 -0.5020846 0.2622131), wk = 0.0052083 k( 20) = ( 0.0000000 -0.5020846 -0.3933197), wk = 0.0026042 k( 21) = ( 0.1250000 0.0114263 -0.0000000), wk = 0.0052083 k( 22) = ( 0.1250000 0.0114263 0.1311066), wk = 0.0104167 k( 23) = ( 0.1250000 0.0114263 0.2622131), wk = 0.0104167 k( 24) = ( 0.1250000 0.0114263 -0.3933197), wk = 0.0052083 k( 25) = ( 0.1250000 0.1369475 -0.0000000), wk = 0.0052083 k( 26) = ( 0.1250000 0.1369475 0.1311066), wk = 0.0104167 k( 27) = ( 0.1250000 0.1369475 0.2622131), wk = 0.0104167 k( 28) = ( 0.1250000 0.1369475 -0.3933197), wk = 0.0052083 k( 29) = ( 0.1250000 0.2624686 -0.0000000), wk = 0.0052083 k( 30) = ( 0.1250000 0.2624686 0.1311066), wk = 0.0104167 k( 31) = ( 0.1250000 0.2624686 0.2622131), wk = 0.0104167 k( 32) = ( 0.1250000 0.2624686 -0.3933197), wk = 0.0052083 k( 33) = ( 0.1250000 0.3879898 -0.0000000), wk = 0.0052083 k( 34) = ( 0.1250000 0.3879898 0.1311066), wk = 0.0104167 k( 35) = ( 0.1250000 0.3879898 0.2622131), wk = 0.0104167 k( 36) = ( 0.1250000 0.3879898 -0.3933197), wk = 0.0052083 k( 37) = ( 0.1250000 -0.4906583 0.0000000), wk = 0.0052083 k( 38) = ( 0.1250000 -0.4906583 0.1311066), wk = 0.0104167 k( 39) = ( 0.1250000 -0.4906583 0.2622131), wk = 0.0104167 k( 40) = ( 0.1250000 -0.4906583 -0.3933197), wk = 0.0052083 k( 41) = ( 0.1250000 -0.3651371 0.0000000), wk = 0.0052083 k( 42) = ( 0.1250000 -0.3651371 0.1311066), wk = 0.0104167 k( 43) = ( 0.1250000 -0.3651371 0.2622131), wk = 0.0104167 k( 44) = ( 0.1250000 -0.3651371 -0.3933197), wk = 0.0052083 k( 45) = ( 0.1250000 -0.2396160 0.0000000), wk = 0.0052083 k( 46) = ( 0.1250000 -0.2396160 0.1311066), wk = 0.0104167 k( 47) = ( 0.1250000 -0.2396160 0.2622131), wk = 0.0104167 k( 48) = ( 0.1250000 -0.2396160 -0.3933197), wk = 0.0052083 k( 49) = ( 0.1250000 -0.1140948 -0.0000000), wk = 0.0052083 k( 50) = ( 0.1250000 -0.1140948 0.1311066), wk = 0.0104167 k( 51) = ( 0.1250000 -0.1140948 0.2622131), wk = 0.0104167 k( 52) = ( 0.1250000 -0.1140948 -0.3933197), wk = 0.0052083 k( 53) = ( 0.2500000 0.0228527 -0.0000000), wk = 0.0052083 k( 54) = ( 0.2500000 0.0228527 0.1311066), wk = 0.0104167 k( 55) = ( 0.2500000 0.0228527 0.2622131), wk = 0.0104167 k( 56) = ( 0.2500000 0.0228527 -0.3933197), wk = 0.0052083 k( 57) = ( 0.2500000 0.1483738 -0.0000000), wk = 0.0052083 k( 58) = ( 0.2500000 0.1483738 0.1311066), wk = 0.0104167 k( 59) = ( 0.2500000 0.1483738 0.2622131), wk = 0.0104167 k( 60) = ( 0.2500000 0.1483738 -0.3933197), wk = 0.0052083 k( 61) = ( 0.2500000 0.2738950 -0.0000000), wk = 0.0052083 k( 62) = ( 0.2500000 0.2738950 0.1311066), wk = 0.0104167 k( 63) = ( 0.2500000 0.2738950 0.2622131), wk = 0.0104167 k( 64) = ( 0.2500000 0.2738950 -0.3933197), wk = 0.0052083 k( 65) = ( 0.2500000 0.3994161 -0.0000000), wk = 0.0052083 k( 66) = ( 0.2500000 0.3994161 0.1311066), wk = 0.0104167 k( 67) = ( 0.2500000 0.3994161 0.2622131), wk = 0.0104167 k( 68) = ( 0.2500000 0.3994161 -0.3933197), wk = 0.0052083 k( 69) = ( 0.2500000 -0.4792320 0.0000000), wk = 0.0052083 k( 70) = ( 0.2500000 -0.4792320 0.1311066), wk = 0.0104167 k( 71) = ( 0.2500000 -0.4792320 0.2622131), wk = 0.0104167 k( 72) = ( 0.2500000 -0.4792320 -0.3933197), wk = 0.0052083 k( 73) = ( 0.2500000 -0.3537108 0.0000000), wk = 0.0052083 k( 74) = ( 0.2500000 -0.3537108 0.1311066), wk = 0.0104167 k( 75) = ( 0.2500000 -0.3537108 0.2622131), wk = 0.0104167 k( 76) = ( 0.2500000 -0.3537108 -0.3933197), wk = 0.0052083 k( 77) = ( 0.2500000 -0.2281897 -0.0000000), wk = 0.0052083 k( 78) = ( 0.2500000 -0.2281897 0.1311066), wk = 0.0104167 k( 79) = ( 0.2500000 -0.2281897 0.2622131), wk = 0.0104167 k( 80) = ( 0.2500000 -0.2281897 -0.3933197), wk = 0.0052083 k( 81) = ( 0.2500000 -0.1026685 -0.0000000), wk = 0.0052083 k( 82) = ( 0.2500000 -0.1026685 0.1311066), wk = 0.0104167 k( 83) = ( 0.2500000 -0.1026685 0.2622131), wk = 0.0104167 k( 84) = ( 0.2500000 -0.1026685 -0.3933197), wk = 0.0052083 k( 85) = ( 0.3750000 0.0342790 -0.0000000), wk = 0.0052083 k( 86) = ( 0.3750000 0.0342790 0.1311066), wk = 0.0104167 k( 87) = ( 0.3750000 0.0342790 0.2622131), wk = 0.0104167 k( 88) = ( 0.3750000 0.0342790 -0.3933197), wk = 0.0052083 k( 89) = ( 0.3750000 0.1598001 -0.0000000), wk = 0.0052083 k( 90) = ( 0.3750000 0.1598001 0.1311066), wk = 0.0104167 k( 91) = ( 0.3750000 0.1598001 0.2622131), wk = 0.0104167 k( 92) = ( 0.3750000 0.1598001 -0.3933197), wk = 0.0052083 k( 93) = ( 0.3750000 0.2853213 -0.0000000), wk = 0.0052083 k( 94) = ( 0.3750000 0.2853213 0.1311066), wk = 0.0104167 k( 95) = ( 0.3750000 0.2853213 0.2622131), wk = 0.0104167 k( 96) = ( 0.3750000 0.2853213 -0.3933197), wk = 0.0052083 k( 97) = ( 0.3750000 0.4108425 -0.0000000), wk = 0.0052083 k( 98) = ( 0.3750000 0.4108425 0.1311066), wk = 0.0104167 k( 99) = ( 0.3750000 0.4108425 0.2622131), wk = 0.0104167 k( 100) = ( 0.3750000 0.4108425 -0.3933197), wk = 0.0052083 k( 101) = ( 0.3750000 -0.4678056 0.0000000), wk = 0.0052083 k( 102) = ( 0.3750000 -0.4678056 0.1311066), wk = 0.0104167 k( 103) = ( 0.3750000 -0.4678056 0.2622131), wk = 0.0104167 k( 104) = ( 0.3750000 -0.4678056 -0.3933197), wk = 0.0052083 k( 105) = ( 0.3750000 -0.3422845 -0.0000000), wk = 0.0052083 k( 106) = ( 0.3750000 -0.3422845 0.1311066), wk = 0.0104167 k( 107) = ( 0.3750000 -0.3422845 0.2622131), wk = 0.0104167 k( 108) = ( 0.3750000 -0.3422845 -0.3933197), wk = 0.0052083 k( 109) = ( 0.3750000 -0.2167633 -0.0000000), wk = 0.0052083 k( 110) = ( 0.3750000 -0.2167633 0.1311066), wk = 0.0104167 k( 111) = ( 0.3750000 -0.2167633 0.2622131), wk = 0.0104167 k( 112) = ( 0.3750000 -0.2167633 -0.3933197), wk = 0.0052083 k( 113) = ( 0.3750000 -0.0912422 -0.0000000), wk = 0.0052083 k( 114) = ( 0.3750000 -0.0912422 0.1311066), wk = 0.0104167 k( 115) = ( 0.3750000 -0.0912422 0.2622131), wk = 0.0104167 k( 116) = ( 0.3750000 -0.0912422 -0.3933197), wk = 0.0052083 k( 117) = ( -0.5000000 -0.0457053 0.0000000), wk = 0.0026042 k( 118) = ( -0.5000000 -0.0457053 0.1311066), wk = 0.0052083 k( 119) = ( -0.5000000 -0.0457053 0.2622131), wk = 0.0052083 k( 120) = ( -0.5000000 -0.0457053 -0.3933197), wk = 0.0026042 k( 121) = ( -0.5000000 0.0798158 0.0000000), wk = 0.0052083 k( 122) = ( -0.5000000 0.0798158 0.1311066), wk = 0.0104167 k( 123) = ( -0.5000000 0.0798158 0.2622131), wk = 0.0104167 k( 124) = ( -0.5000000 0.0798158 -0.3933197), wk = 0.0052083 k( 125) = ( -0.5000000 0.2053370 0.0000000), wk = 0.0052083 k( 126) = ( -0.5000000 0.2053370 0.1311066), wk = 0.0104167 k( 127) = ( -0.5000000 0.2053370 0.2622131), wk = 0.0104167 k( 128) = ( -0.5000000 0.2053370 -0.3933197), wk = 0.0052083 k( 129) = ( -0.5000000 0.3308582 0.0000000), wk = 0.0052083 k( 130) = ( -0.5000000 0.3308582 0.1311066), wk = 0.0104167 k( 131) = ( -0.5000000 0.3308582 0.2622131), wk = 0.0104167 k( 132) = ( -0.5000000 0.3308582 -0.3933197), wk = 0.0052083 k( 133) = ( -0.5000000 -0.5477899 0.0000000), wk = 0.0026042 k( 134) = ( -0.5000000 -0.5477899 0.1311066), wk = 0.0052083 k( 135) = ( -0.5000000 -0.5477899 0.2622131), wk = 0.0052083 k( 136) = ( -0.5000000 -0.5477899 -0.3933197), wk = 0.0026042 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0026042 k( 5) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0052083 k( 6) = ( 0.0000000 0.1250000 0.1666667), wk = 0.0104167 k( 7) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0104167 k( 8) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0052083 k( 9) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0052083 k( 10) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0104167 k( 11) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0104167 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0052083 k( 13) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0052083 k( 14) = ( 0.0000000 0.3750000 0.1666667), wk = 0.0104167 k( 15) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0104167 k( 16) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0052083 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0026042 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0052083 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0052083 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0026042 k( 21) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0052083 k( 22) = ( 0.1250000 0.0000000 0.1666667), wk = 0.0104167 k( 23) = ( 0.1250000 0.0000000 0.3333333), wk = 0.0104167 k( 24) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0052083 k( 25) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0052083 k( 26) = ( 0.1250000 0.1250000 0.1666667), wk = 0.0104167 k( 27) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0104167 k( 28) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0052083 k( 29) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0052083 k( 30) = ( 0.1250000 0.2500000 0.1666667), wk = 0.0104167 k( 31) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0104167 k( 32) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0052083 k( 33) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0052083 k( 34) = ( 0.1250000 0.3750000 0.1666667), wk = 0.0104167 k( 35) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0104167 k( 36) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0052083 k( 37) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0052083 k( 38) = ( 0.1250000 -0.5000000 0.1666667), wk = 0.0104167 k( 39) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0104167 k( 40) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0052083 k( 41) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0052083 k( 42) = ( 0.1250000 -0.3750000 0.1666667), wk = 0.0104167 k( 43) = ( 0.1250000 -0.3750000 0.3333333), wk = 0.0104167 k( 44) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0052083 k( 45) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0052083 k( 46) = ( 0.1250000 -0.2500000 0.1666667), wk = 0.0104167 k( 47) = ( 0.1250000 -0.2500000 0.3333333), wk = 0.0104167 k( 48) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0052083 k( 49) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0052083 k( 50) = ( 0.1250000 -0.1250000 0.1666667), wk = 0.0104167 k( 51) = ( 0.1250000 -0.1250000 0.3333333), wk = 0.0104167 k( 52) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0052083 k( 53) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0052083 k( 54) = ( 0.2500000 0.0000000 0.1666667), wk = 0.0104167 k( 55) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0104167 k( 56) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0052083 k( 57) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0052083 k( 58) = ( 0.2500000 0.1250000 0.1666667), wk = 0.0104167 k( 59) = ( 0.2500000 0.1250000 0.3333333), wk = 0.0104167 k( 60) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0052083 k( 61) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0052083 k( 62) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0104167 k( 63) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0104167 k( 64) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0052083 k( 65) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0052083 k( 66) = ( 0.2500000 0.3750000 0.1666667), wk = 0.0104167 k( 67) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0104167 k( 68) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0052083 k( 69) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0052083 k( 70) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0104167 k( 71) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0104167 k( 72) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0052083 k( 73) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0052083 k( 74) = ( 0.2500000 -0.3750000 0.1666667), wk = 0.0104167 k( 75) = ( 0.2500000 -0.3750000 0.3333333), wk = 0.0104167 k( 76) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0052083 k( 77) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0052083 k( 78) = ( 0.2500000 -0.2500000 0.1666667), wk = 0.0104167 k( 79) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0104167 k( 80) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0052083 k( 81) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0052083 k( 82) = ( 0.2500000 -0.1250000 0.1666667), wk = 0.0104167 k( 83) = ( 0.2500000 -0.1250000 0.3333333), wk = 0.0104167 k( 84) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0052083 k( 85) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0052083 k( 86) = ( 0.3750000 0.0000000 0.1666667), wk = 0.0104167 k( 87) = ( 0.3750000 0.0000000 0.3333333), wk = 0.0104167 k( 88) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0052083 k( 89) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0052083 k( 90) = ( 0.3750000 0.1250000 0.1666667), wk = 0.0104167 k( 91) = ( 0.3750000 0.1250000 0.3333333), wk = 0.0104167 k( 92) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0052083 k( 93) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0052083 k( 94) = ( 0.3750000 0.2500000 0.1666667), wk = 0.0104167 k( 95) = ( 0.3750000 0.2500000 0.3333333), wk = 0.0104167 k( 96) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0052083 k( 97) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0052083 k( 98) = ( 0.3750000 0.3750000 0.1666667), wk = 0.0104167 k( 99) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0104167 k( 100) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0052083 k( 101) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0052083 k( 102) = ( 0.3750000 -0.5000000 0.1666667), wk = 0.0104167 k( 103) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0104167 k( 104) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0052083 k( 105) = ( 0.3750000 -0.3750000 -0.0000000), wk = 0.0052083 k( 106) = ( 0.3750000 -0.3750000 0.1666667), wk = 0.0104167 k( 107) = ( 0.3750000 -0.3750000 0.3333333), wk = 0.0104167 k( 108) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0052083 k( 109) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0052083 k( 110) = ( 0.3750000 -0.2500000 0.1666667), wk = 0.0104167 k( 111) = ( 0.3750000 -0.2500000 0.3333333), wk = 0.0104167 k( 112) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0052083 k( 113) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0052083 k( 114) = ( 0.3750000 -0.1250000 0.1666667), wk = 0.0104167 k( 115) = ( 0.3750000 -0.1250000 0.3333333), wk = 0.0104167 k( 116) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0052083 k( 117) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0026042 k( 118) = ( -0.5000000 -0.0000000 0.1666667), wk = 0.0052083 k( 119) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0052083 k( 120) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0026042 k( 121) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0052083 k( 122) = ( -0.5000000 0.1250000 0.1666667), wk = 0.0104167 k( 123) = ( -0.5000000 0.1250000 0.3333333), wk = 0.0104167 k( 124) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0052083 k( 125) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0052083 k( 126) = ( -0.5000000 0.2500000 0.1666667), wk = 0.0104167 k( 127) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0104167 k( 128) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0052083 k( 129) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0052083 k( 130) = ( -0.5000000 0.3750000 0.1666667), wk = 0.0104167 k( 131) = ( -0.5000000 0.3750000 0.3333333), wk = 0.0104167 k( 132) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0052083 k( 133) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0026042 k( 134) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0052083 k( 135) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0052083 k( 136) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0026042 Dense grid: 23187 G-vectors FFT dimensions: ( 36, 36, 45) Smooth grid: 15747 G-vectors FFT dimensions: ( 30, 30, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 116, 36) NL pseudopotentials 0.08 Mb ( 58, 96) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.00 Mb ( 645) G-vector shells 0.00 Mb ( 317) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 116, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.11 Mb ( 96, 2, 36) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 27.99878, renormalised to 28.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 25.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 10.3 secs total energy = -163.70457889 Ry Harris-Foulkes estimate = -164.14987553 Ry estimated scf accuracy < 0.54540331 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-03, avg # of iterations = 3.4 total cpu time spent up to now is 19.4 secs total energy = -163.12463317 Ry Harris-Foulkes estimate = -165.14511071 Ry estimated scf accuracy < 8.55991729 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-03, avg # of iterations = 3.2 total cpu time spent up to now is 27.7 secs total energy = -164.05922690 Ry Harris-Foulkes estimate = -164.07097922 Ry estimated scf accuracy < 0.02914729 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 2.1 total cpu time spent up to now is 34.0 secs total energy = -164.06517802 Ry Harris-Foulkes estimate = -164.06599047 Ry estimated scf accuracy < 0.00238137 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.50E-06, avg # of iterations = 2.2 total cpu time spent up to now is 40.3 secs total energy = -164.06568655 Ry Harris-Foulkes estimate = -164.06577142 Ry estimated scf accuracy < 0.00031176 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 1.4 total cpu time spent up to now is 45.2 secs total energy = -164.06570585 Ry Harris-Foulkes estimate = -164.06572023 Ry estimated scf accuracy < 0.00005012 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-07, avg # of iterations = 2.4 total cpu time spent up to now is 51.0 secs total energy = -164.06571422 Ry Harris-Foulkes estimate = -164.06571425 Ry estimated scf accuracy < 0.00000050 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-09, avg # of iterations = 3.9 total cpu time spent up to now is 60.0 secs total energy = -164.06571469 Ry Harris-Foulkes estimate = -164.06571475 Ry estimated scf accuracy < 0.00000037 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-09, avg # of iterations = 1.0 total cpu time spent up to now is 64.7 secs total energy = -164.06571469 Ry Harris-Foulkes estimate = -164.06571470 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-10, avg # of iterations = 2.4 total cpu time spent up to now is 70.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1965 PWs) bands (ev): -4.0986 -4.0986 -0.5905 -0.5905 5.5326 5.5326 7.9423 7.9423 8.3434 8.3434 8.4310 8.4310 8.6982 8.6982 8.7925 8.7925 9.3533 9.3533 10.9393 10.9393 11.2913 11.2913 11.6902 11.6902 12.3103 12.3103 12.6002 12.6002 12.9043 12.9043 13.7087 13.7087 15.2448 15.2448 16.2901 16.2901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1311 ( 1970 PWs) bands (ev): -3.9740 -3.9740 -0.8299 -0.8299 5.6231 5.6231 7.5889 7.5889 7.8208 7.8208 8.4984 8.4984 9.0423 9.0423 9.3216 9.3216 9.3649 9.3649 10.8473 10.8473 11.4101 11.4101 12.0041 12.0041 12.3879 12.3879 12.6210 12.6210 12.9033 12.9033 13.7103 13.7103 15.0010 15.0010 15.5725 15.5725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2622 ( 1966 PWs) bands (ev): -3.6615 -3.6615 -1.3606 -1.3606 5.9053 5.9053 7.2271 7.2271 7.4384 7.4384 7.9165 7.9165 9.3701 9.3701 9.6047 9.6047 10.1179 10.1179 10.7923 10.7923 11.6795 11.6795 12.6998 12.6998 12.7369 12.7369 12.7597 12.7597 12.9044 12.9044 13.7152 13.7152 14.2570 14.2570 14.3751 14.3751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3933 ( 1982 PWs) bands (ev): -3.4451 -3.4451 -1.6809 -1.6809 6.1487 6.1487 7.1019 7.1019 7.3060 7.3060 7.5077 7.5077 9.3738 9.3738 9.8184 9.8184 10.5203 10.5203 10.7966 10.7966 11.8362 11.8362 12.8859 12.8859 13.1382 13.1382 13.1512 13.1512 13.2996 13.2996 13.3342 13.3342 13.5944 13.5944 13.7313 13.7313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1255-0.0000 ( 1964 PWs) bands (ev): -3.9552 -3.9552 -0.6570 -0.6570 5.6753 5.6753 7.4583 7.4583 8.2455 8.2455 8.3081 8.3081 8.6939 8.6939 8.8479 8.8479 9.4907 9.4907 10.8510 10.8510 11.4500 11.4500 11.6883 11.6883 12.3928 12.3928 12.7568 12.7568 12.9404 12.9404 13.5342 13.5342 14.7955 14.7955 15.7214 15.7214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1255 0.1311 ( 1969 PWs) bands (ev): -3.8345 -3.8345 -0.8662 -0.8662 5.6824 5.6824 7.1336 7.1336 7.8097 7.8097 8.7086 8.7086 8.8226 8.8226 9.1862 9.1862 9.5250 9.5250 10.8369 10.8369 11.5118 11.5118 11.9434 11.9434 12.4413 12.4413 12.7533 12.7533 12.9431 12.9431 13.5330 13.5330 14.6044 14.6044 15.3221 15.3221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1255 0.2622 ( 1981 PWs) bands (ev): -3.5331 -3.5331 -1.3413 -1.3413 5.8253 5.8253 6.6589 6.6589 7.4470 7.4470 8.4188 8.4188 9.3632 9.3632 9.4973 9.4973 9.9376 9.9376 10.8635 10.8635 11.6796 11.6796 12.4452 12.4452 12.6534 12.6534 12.7614 12.7614 13.1796 13.1796 13.5273 13.5273 13.8669 13.8669 14.4938 14.4938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1255-0.3933 ( 1982 PWs) bands (ev): -3.3260 -3.3260 -1.6335 -1.6335 6.1096 6.1096 6.2687 6.2687 7.3182 7.3182 8.2496 8.2496 9.4778 9.4778 9.6146 9.6146 10.2830 10.2830 10.8841 10.8841 11.8077 11.8077 12.6863 12.6863 12.7693 12.7693 12.9693 12.9693 13.2102 13.2102 13.4590 13.4590 13.5573 13.5573 13.9745 13.9745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2510-0.0000 ( 1976 PWs) bands (ev): -3.5395 -3.5395 -0.9065 -0.9065 5.9958 5.9958 6.5081 6.5081 7.9785 7.9785 8.4013 8.4013 8.6338 8.6338 9.0889 9.0889 9.8608 9.8608 10.7824 10.7824 11.5936 11.5936 11.6795 11.6795 12.2004 12.2004 12.3764 12.3764 13.1080 13.1080 13.3961 13.3961 14.1413 14.1413 15.0208 15.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2510 0.1311 ( 1963 PWs) bands (ev): -3.4315 -3.4315 -1.0354 -1.0354 5.6740 5.6740 6.4063 6.4063 8.0088 8.0088 8.3974 8.3974 8.9676 8.9676 9.1463 9.1463 9.8745 9.8745 10.8328 10.8328 11.5798 11.5798 11.8785 11.8785 12.2400 12.2400 12.3739 12.3739 13.1532 13.1532 13.3753 13.3753 14.0533 14.0533 14.9298 14.9298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2510 0.2622 ( 1965 PWs) bands (ev): -3.1655 -3.1655 -1.3510 -1.3510 5.3422 5.3422 6.1018 6.1018 7.6969 7.6969 8.9069 8.9069 9.0298 9.0298 9.5513 9.5513 9.8712 9.8712 10.9509 10.9509 11.5937 11.5937 12.1279 12.1279 12.3238 12.3238 12.3768 12.3768 13.3893 13.3893 13.4113 13.4113 13.7527 13.7527 14.6252 14.6252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2510-0.3933 ( 1968 PWs) bands (ev): -2.9868 -2.9868 -1.5581 -1.5581 5.2664 5.2664 5.9169 5.9169 7.5831 7.5831 8.9232 8.9232 9.2104 9.2104 9.7822 9.7822 9.8637 9.8637 11.0213 11.0213 11.5950 11.5950 12.1942 12.1942 12.3054 12.3054 12.4155 12.4155 13.1192 13.1192 13.6705 13.6705 13.9777 13.9777 14.3076 14.3076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3766-0.0000 ( 1976 PWs) bands (ev): -2.9007 -2.9007 -1.4161 -1.4161 5.9380 5.9380 6.1067 6.1067 8.0736 8.0736 8.5377 8.5377 8.6561 8.6561 9.1948 9.1948 10.3960 10.3960 10.8426 10.8426 11.3851 11.3851 11.5990 11.5990 11.7544 11.7544 11.9110 11.9110 13.0153 13.0153 13.3792 13.3792 13.6926 13.6926 14.1974 14.1974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3766 0.1311 ( 1969 PWs) bands (ev): -2.8173 -2.8173 -1.4497 -1.4497 5.4702 5.4702 5.9814 5.9814 8.2788 8.2788 8.4165 8.4165 8.9105 8.9105 9.2859 9.2859 10.3777 10.3777 10.9052 10.9052 11.4559 11.4559 11.6134 11.6134 11.7582 11.7582 11.9086 11.9086 13.1682 13.1682 13.3878 13.3878 13.8063 13.8063 14.3431 14.3431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3766 0.2622 ( 1963 PWs) bands (ev): -2.6187 -2.6187 -1.5504 -1.5504 4.9233 4.9233 5.5844 5.5844 8.0659 8.0659 8.7889 8.7889 9.2726 9.2726 9.4391 9.4391 10.3205 10.3205 11.0179 11.0179 11.4526 11.4526 11.6420 11.6420 11.7854 11.7854 11.9018 11.9018 13.4320 13.4320 13.6347 13.6347 13.9559 13.9559 14.5436 14.5436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3766-0.3933 ( 1970 PWs) bands (ev): -2.4916 -2.4916 -1.6298 -1.6298 4.7255 4.7255 5.3796 5.3796 7.9879 7.9879 8.8940 8.8940 9.4181 9.4181 9.5793 9.5793 10.2825 10.2825 11.0992 11.0992 11.3427 11.3427 11.6546 11.6546 11.8205 11.8205 11.8869 11.8869 13.3895 13.3895 13.9519 13.9519 14.1147 14.1147 14.5540 14.5540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5021 0.0000 ( 1970 PWs) bands (ev): -2.1385 -2.1385 -2.1385 -2.1385 5.9069 5.9069 5.9069 5.9069 8.5627 8.5627 8.5627 8.5627 8.8102 8.8102 8.8102 8.8102 10.9936 10.9936 10.9936 10.9936 11.1304 11.1304 11.1304 11.1304 11.6087 11.6087 11.6087 11.6087 13.3284 13.3284 13.3284 13.3284 13.5737 13.5737 13.5737 13.5737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5021 0.1311 ( 1968 PWs) bands (ev): -2.0991 -2.0991 -2.0990 -2.0990 5.5864 5.5864 5.5872 5.5872 8.5120 8.5120 8.5304 8.5304 9.0503 9.0503 9.0733 9.0733 10.9742 10.9742 10.9925 10.9925 11.1614 11.1614 11.1896 11.1896 11.6212 11.6212 11.6254 11.6254 13.3787 13.3787 13.3850 13.3850 13.8006 13.8006 13.8210 13.8210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5021 0.2622 ( 1968 PWs) bands (ev): -2.0170 -2.0170 -2.0170 -2.0170 5.0575 5.0575 5.0582 5.0582 8.4783 8.4783 8.4868 8.4868 9.4202 9.4202 9.4326 9.4326 10.9421 10.9421 10.9518 10.9518 11.2273 11.2273 11.2445 11.2445 11.6140 11.6140 11.6175 11.6175 13.6362 13.6362 13.6622 13.6622 14.1690 14.1690 14.2104 14.2104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5021-0.3933 ( 1964 PWs) bands (ev): -1.9742 -1.9742 -1.9742 -1.9742 4.8272 4.8272 4.8272 4.8272 8.4666 8.4666 8.4666 8.4666 9.5854 9.5854 9.5854 9.5854 10.9290 10.9290 10.9290 10.9290 11.2472 11.2472 11.2472 11.2472 11.5914 11.5914 11.5914 11.5914 13.8352 13.8352 13.8352 13.8352 14.3486 14.3486 14.3486 14.3486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.0114-0.0000 ( 1964 PWs) bands (ev): -3.9552 -3.9552 -0.6570 -0.6570 5.6753 5.6753 7.4583 7.4583 8.2455 8.2455 8.3081 8.3081 8.6939 8.6939 8.8479 8.8479 9.4907 9.4907 10.8510 10.8510 11.4500 11.4500 11.6883 11.6883 12.3928 12.3928 12.7568 12.7568 12.9404 12.9404 13.5342 13.5342 14.7955 14.7955 15.7214 15.7214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0114 0.1311 ( 1969 PWs) bands (ev): -3.8345 -3.8345 -0.8662 -0.8662 5.6824 5.6824 7.1336 7.1336 7.8097 7.8097 8.7086 8.7086 8.8226 8.8226 9.1862 9.1862 9.5250 9.5250 10.8369 10.8369 11.5118 11.5118 11.9434 11.9434 12.4413 12.4413 12.7533 12.7533 12.9431 12.9431 13.5330 13.5330 14.6044 14.6044 15.3221 15.3221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0114 0.2622 ( 1981 PWs) bands (ev): -3.5331 -3.5331 -1.3413 -1.3413 5.8253 5.8253 6.6589 6.6589 7.4470 7.4470 8.4188 8.4188 9.3632 9.3632 9.4973 9.4973 9.9376 9.9376 10.8635 10.8635 11.6796 11.6796 12.4452 12.4452 12.6534 12.6534 12.7614 12.7614 13.1796 13.1796 13.5273 13.5273 13.8669 13.8669 14.4938 14.4938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0114-0.3933 ( 1982 PWs) bands (ev): -3.3260 -3.3260 -1.6335 -1.6335 6.1096 6.1096 6.2687 6.2687 7.3182 7.3182 8.2496 8.2496 9.4778 9.4778 9.6146 9.6146 10.2830 10.2830 10.8841 10.8841 11.8077 11.8077 12.6863 12.6863 12.7693 12.7693 12.9693 12.9693 13.2102 13.2102 13.4590 13.4590 13.5573 13.5573 13.9745 13.9745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1369-0.0000 ( 1969 PWs) bands (ev): -3.7823 -3.7823 -0.7591 -0.7591 5.8314 5.8314 7.4328 7.4328 7.6111 7.6111 8.2559 8.2559 8.5261 8.5261 8.9811 8.9811 9.6507 9.6507 10.9542 10.9542 11.4475 11.4475 11.7561 11.7561 12.3474 12.3474 12.5596 12.5596 13.3057 13.3057 13.4028 13.4028 14.9410 14.9410 15.0963 15.0963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1432 0.1432 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1369 0.1311 ( 1967 PWs) bands (ev): -3.6661 -3.6661 -0.9337 -0.9337 5.7465 5.7465 7.0057 7.0057 7.3600 7.3600 8.7460 8.7460 8.9139 8.9139 9.0396 9.0396 9.6776 9.6776 10.9204 10.9204 11.4898 11.4898 11.9343 11.9343 12.3747 12.3747 12.5627 12.5627 13.2385 13.2385 13.3766 13.3766 14.6969 14.6969 14.9559 14.9559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1172 0.1172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1369 0.2622 ( 1975 PWs) bands (ev): -3.3771 -3.3771 -1.3428 -1.3428 5.7111 5.7111 6.4263 6.4263 7.1621 7.1621 8.7960 8.7960 9.2029 9.2029 9.6061 9.6061 9.9419 9.9419 10.9326 10.9326 11.6186 11.6186 12.2997 12.2997 12.4358 12.4358 12.5774 12.5774 13.1829 13.1829 13.4287 13.4287 14.0855 14.0855 14.4413 14.4413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0433 0.0433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1369-0.3933 ( 1970 PWs) bands (ev): -3.1796 -3.1796 -1.6015 -1.6015 5.8501 5.8501 6.0671 6.0671 7.0864 7.0864 8.7105 8.7105 9.4250 9.4250 9.6493 9.6493 10.2194 10.2194 10.9717 10.9717 11.7538 11.7538 12.4396 12.4396 12.5355 12.5355 12.6203 12.6203 12.8944 12.8944 13.7159 13.7159 13.8810 13.8810 13.9810 13.9810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.4958 0.4958 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2625-0.0000 ( 1966 PWs) bands (ev): -3.3435 -3.3435 -1.0086 -1.0086 6.0988 6.0988 6.4705 6.4705 7.7035 7.7035 7.9148 7.9148 8.6730 8.6730 9.2665 9.2665 10.0264 10.0264 10.8077 10.8077 11.4918 11.4918 11.7009 11.7009 12.0595 12.0595 12.2006 12.2006 13.1918 13.1918 13.6368 13.6368 14.1885 14.1885 14.7327 14.7327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2625 0.1311 ( 1969 PWs) bands (ev): -3.2408 -3.2408 -1.1126 -1.1126 5.8005 5.8005 6.3470 6.3470 7.2265 7.2265 8.6477 8.6477 8.8549 8.8549 9.3161 9.3161 10.0425 10.0425 10.7857 10.7857 11.4924 11.4924 11.8591 11.8591 12.0596 12.0596 12.2027 12.2027 13.1594 13.1594 13.4141 13.4141 14.3768 14.3768 14.6339 14.6339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2625 0.2622 ( 1964 PWs) bands (ev): -2.9890 -2.9890 -1.3736 -1.3736 5.3822 5.3822 6.0309 6.0309 7.1232 7.1232 8.8537 8.8537 9.1802 9.1802 9.6793 9.6793 10.0427 10.0427 10.8921 10.8921 11.5429 11.5429 11.9886 11.9886 12.0780 12.0780 12.2015 12.2015 12.8737 12.8737 13.5951 13.5951 14.1296 14.1296 14.7198 14.7198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2625-0.3933 ( 1958 PWs) bands (ev): -2.8206 -2.8206 -1.5501 -1.5501 5.2340 5.2340 5.8719 5.8719 7.1133 7.1133 8.9571 8.9571 9.1861 9.1861 9.9368 9.9368 9.9610 9.9610 11.0517 11.0517 11.5621 11.5621 11.9896 11.9896 12.1237 12.1237 12.1661 12.1661 12.5958 12.5958 13.9147 13.9147 14.0975 14.0975 14.6240 14.6240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0116 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3880-0.0000 ( 1968 PWs) bands (ev): -2.6924 -2.6924 -1.4850 -1.4850 5.8574 5.8574 6.0769 6.0769 7.9050 7.9050 8.0854 8.0854 8.8256 8.8256 9.4603 9.4603 10.5119 10.5119 10.6462 10.6462 11.2095 11.2095 11.4621 11.4621 11.8002 11.8002 11.8710 11.8710 12.9558 12.9558 13.5711 13.5711 13.6620 13.6620 14.0610 14.0610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.3880 0.1311 ( 1961 PWs) bands (ev): -2.6159 -2.6159 -1.5079 -1.5079 5.5571 5.5571 5.9190 5.9190 7.4844 7.4844 8.6950 8.6950 8.8650 8.8650 9.5517 9.5517 10.4669 10.4669 10.6982 10.6982 11.2372 11.2372 11.5191 11.5191 11.7983 11.7983 11.8435 11.8435 12.9775 12.9775 13.2787 13.2787 14.0962 14.0962 14.2935 14.2935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.3880 0.2622 ( 1972 PWs) bands (ev): -2.4347 -2.4347 -1.5814 -1.5814 5.0645 5.0645 5.5726 5.5726 7.4388 7.4388 8.6521 8.6521 9.3031 9.3031 9.6914 9.6914 10.3958 10.3958 10.8840 10.8840 11.2965 11.2965 11.5122 11.5122 11.7969 11.7969 11.8285 11.8285 12.7659 12.7659 13.4705 13.4705 14.3612 14.3612 14.7955 14.7955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.3880-0.3933 ( 1966 PWs) bands (ev): -2.3188 -2.3188 -1.6433 -1.6433 4.8534 4.8534 5.4076 5.4076 7.4757 7.4757 8.6120 8.6120 9.4663 9.4663 9.6901 9.6901 10.3849 10.3849 11.1144 11.1144 11.1898 11.1898 11.4756 11.4756 11.7975 11.7975 11.8801 11.8801 12.5975 12.5975 13.6262 13.6262 14.4097 14.4097 15.1112 15.1112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0102 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4907 0.0000 ( 1962 PWs) bands (ev): -2.1583 -2.1583 -1.9384 -1.9384 5.7888 5.7888 5.8409 5.8409 7.9698 7.9698 8.4380 8.4380 9.1625 9.1625 9.2665 9.2665 10.5671 10.5671 10.6478 10.6478 10.8413 10.8413 11.3300 11.3300 11.7350 11.7350 11.7771 11.7771 13.2215 13.2215 13.3645 13.3645 13.4835 13.4835 13.5576 13.5576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.4907 0.1311 ( 1971 PWs) bands (ev): -2.1176 -2.1176 -1.9080 -1.9080 5.5496 5.5496 5.6234 5.6234 7.9300 7.9300 8.4152 8.4152 9.1380 9.1380 9.5145 9.5145 10.5790 10.5790 10.6370 10.6370 10.9889 10.9889 11.3406 11.3406 11.7227 11.7227 11.7807 11.7807 12.9185 12.9185 13.1798 13.1798 13.9463 13.9463 14.1665 14.1665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.4907 0.2622 ( 1965 PWs) bands (ev): -2.0310 -2.0310 -1.8474 -1.8474 5.1218 5.1218 5.2226 5.2226 7.9360 7.9360 8.3591 8.3591 9.2538 9.2538 9.6428 9.6428 10.5737 10.5737 10.7690 10.7690 11.1954 11.1954 11.3298 11.3298 11.7164 11.7164 11.7825 11.7825 12.8061 12.8061 13.1114 13.1114 14.4469 14.4469 14.9162 14.9162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.4907-0.3933 ( 1982 PWs) bands (ev): -1.9844 -1.9844 -1.8175 -1.8175 4.9398 4.9398 5.0217 5.0217 8.0145 8.0145 8.2565 8.2565 9.4265 9.4265 9.5459 9.5459 10.5790 10.5790 10.8916 10.8916 11.2136 11.2136 11.3248 11.3248 11.7335 11.7335 11.7776 11.7776 12.8430 12.8430 13.0852 13.0852 14.5770 14.5770 15.1989 15.1989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.3651 0.0000 ( 1969 PWs) bands (ev): -2.8724 -2.8724 -1.2583 -1.2583 5.8561 5.8561 6.0546 6.0546 7.6544 7.6544 8.3904 8.3904 9.0651 9.0651 9.5609 9.5609 10.2577 10.2577 10.3426 10.3426 10.8574 10.8574 11.3883 11.3883 12.0601 12.0601 12.2077 12.2077 13.2443 13.2443 13.3452 13.3452 13.5423 13.5423 14.0023 14.0023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.3651 0.1311 ( 1962 PWs) bands (ev): -2.7909 -2.7909 -1.3024 -1.3024 5.5236 5.5236 5.9826 5.9826 7.7173 7.7173 8.4563 8.4563 9.0000 9.0000 9.5929 9.5929 10.1501 10.1501 10.5393 10.5393 11.0603 11.0603 11.4191 11.4191 12.0545 12.0545 12.1657 12.1657 13.0407 13.0407 13.2151 13.2151 13.8309 13.8309 14.4010 14.4010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.3651 0.2622 ( 1972 PWs) bands (ev): -2.5974 -2.5974 -1.4238 -1.4238 5.0904 5.0904 5.7274 5.7274 7.7712 7.7712 8.5283 8.5283 9.0577 9.0577 9.4961 9.4961 10.0554 10.0554 10.8622 10.8622 11.3555 11.3555 11.4997 11.4997 12.0185 12.0185 12.1189 12.1189 12.8213 12.8213 13.1575 13.1575 14.3250 14.3250 14.7797 14.7797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.3651-0.3933 ( 1972 PWs) bands (ev): -2.4747 -2.4747 -1.5121 -1.5121 4.9287 4.9287 5.5835 5.5835 7.7627 7.7627 8.5967 8.5967 9.2018 9.2018 9.3122 9.3122 10.0284 10.0284 11.0781 11.0781 11.3110 11.3110 11.6008 11.6008 11.9947 11.9947 12.1264 12.1264 12.7082 12.7082 13.2119 13.2119 14.5413 14.5413 14.8893 14.8893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2396 0.0000 ( 1979 PWs) bands (ev): -3.4683 -3.4683 -0.8252 -0.8252 6.0370 6.0370 6.4431 6.4431 7.5706 7.5706 8.1689 8.1689 9.0238 9.0238 9.3784 9.3784 9.8157 9.8157 10.3184 10.3184 11.2218 11.2218 11.5921 11.5921 12.4167 12.4167 12.4870 12.4870 13.3429 13.3429 13.5564 13.5564 13.7096 13.7096 14.9042 14.9042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9720 0.9720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2396 0.1311 ( 1967 PWs) bands (ev): -3.3632 -3.3632 -0.9573 -0.9573 5.8379 5.8379 6.3970 6.3970 7.3508 7.3508 8.5362 8.5362 9.0103 9.0103 9.3746 9.3746 9.8085 9.8085 10.4400 10.4400 11.4221 11.4221 11.6435 11.6435 12.4097 12.4097 12.4864 12.4864 13.2265 13.2265 13.4208 13.4208 13.9052 13.9052 14.7027 14.7027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9732 0.9732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2396 0.2622 ( 1958 PWs) bands (ev): -3.1059 -3.1059 -1.2745 -1.2745 5.5917 5.5917 6.1945 6.1945 7.2685 7.2685 8.8012 8.8012 9.0557 9.0557 9.3396 9.3396 9.6979 9.6979 10.8126 10.8126 11.6223 11.6223 11.9341 11.9341 12.3811 12.3811 12.4813 12.4813 12.9036 12.9036 13.3689 13.3689 14.1836 14.1836 14.5303 14.5303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9814 0.9814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2396-0.3933 ( 1952 PWs) bands (ev): -2.9346 -2.9346 -1.4783 -1.4783 5.5215 5.5215 6.0724 6.0724 7.2545 7.2545 8.8883 8.8883 9.0454 9.0454 9.3626 9.3626 9.6433 9.6433 10.9881 10.9881 11.6741 11.6741 12.0776 12.0776 12.3046 12.3046 12.4823 12.4823 12.7006 12.7006 13.5040 13.5040 14.3585 14.3585 14.4997 14.4997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9800 0.9800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1141-0.0000 ( 1983 PWs) bands (ev): -3.8458 -3.8458 -0.6590 -0.6590 5.7802 5.7802 7.2355 7.2355 7.8999 7.8999 8.1054 8.1054 8.9438 8.9438 9.0648 9.0648 9.5335 9.5335 10.5143 10.5143 11.5175 11.5175 11.5871 11.5871 12.5714 12.5714 12.7491 12.7491 13.2099 13.2099 13.4923 13.4923 14.1777 14.1777 15.6648 15.6648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0656 0.0656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1141 0.1311 ( 1970 PWs) bands (ev): -3.7286 -3.7286 -0.8541 -0.8541 5.7914 5.7914 7.1375 7.1375 7.2965 7.2965 8.6467 8.6467 9.0439 9.0439 9.1607 9.1607 9.5595 9.5595 10.5716 10.5716 11.6382 11.6382 11.7732 11.7732 12.5711 12.5711 12.7476 12.7476 13.1274 13.1274 13.4558 13.4558 14.2411 14.2411 15.0855 15.0855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0667 0.0667 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1141 0.2622 ( 1973 PWs) bands (ev): -3.4373 -3.4373 -1.2997 -1.2997 5.9176 5.9176 6.6909 6.6909 7.0544 7.0544 8.5932 8.5932 9.2463 9.2463 9.5233 9.5233 9.6317 9.6317 10.7980 10.7980 11.7861 11.7861 12.3408 12.3408 12.5737 12.5737 12.7380 12.7380 13.1635 13.1635 13.2607 13.2607 14.1830 14.1830 14.3702 14.3702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0559 0.0559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1141-0.3933 ( 1946 PWs) bands (ev): -3.2388 -3.2388 -1.5743 -1.5743 6.1669 6.1669 6.3138 6.3138 6.9958 6.9958 8.4479 8.4479 9.4142 9.4142 9.4625 9.4625 9.8913 9.8913 10.8986 10.8986 11.8757 11.8757 12.5657 12.5657 12.6533 12.6533 12.7161 12.7161 12.8968 12.8968 13.4650 13.4650 14.0429 14.0429 14.2142 14.2142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0963 0.0963 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0229-0.0000 ( 1976 PWs) bands (ev): -3.5395 -3.5395 -0.9065 -0.9065 5.9958 5.9958 6.5081 6.5081 7.9785 7.9785 8.4013 8.4013 8.6338 8.6338 9.0889 9.0889 9.8608 9.8608 10.7824 10.7824 11.5936 11.5936 11.6795 11.6795 12.2004 12.2004 12.3764 12.3764 13.1080 13.1080 13.3961 13.3961 14.1413 14.1413 15.0208 15.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.0229 0.1311 ( 1963 PWs) bands (ev): -3.4315 -3.4315 -1.0354 -1.0354 5.6740 5.6740 6.4063 6.4063 8.0088 8.0088 8.3974 8.3974 8.9676 8.9676 9.1463 9.1463 9.8745 9.8745 10.8328 10.8328 11.5798 11.5798 11.8785 11.8785 12.2400 12.2400 12.3739 12.3739 13.1532 13.1532 13.3753 13.3753 14.0533 14.0533 14.9298 14.9298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.0229 0.2622 ( 1965 PWs) bands (ev): -3.1655 -3.1655 -1.3510 -1.3510 5.3422 5.3422 6.1018 6.1018 7.6969 7.6969 8.9069 8.9069 9.0298 9.0298 9.5513 9.5513 9.8712 9.8712 10.9509 10.9509 11.5937 11.5937 12.1279 12.1279 12.3238 12.3238 12.3768 12.3768 13.3893 13.3893 13.4113 13.4113 13.7527 13.7527 14.6252 14.6252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.0229-0.3933 ( 1968 PWs) bands (ev): -2.9868 -2.9868 -1.5581 -1.5581 5.2664 5.2664 5.9169 5.9169 7.5831 7.5831 8.9232 8.9232 9.2104 9.2104 9.7822 9.7822 9.8637 9.8637 11.0213 11.0213 11.5950 11.5950 12.1942 12.1942 12.3054 12.3054 12.4155 12.4155 13.1192 13.1192 13.6705 13.6705 13.9777 13.9777 14.3076 14.3076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1484-0.0000 ( 1966 PWs) bands (ev): -3.3435 -3.3435 -1.0086 -1.0086 6.0988 6.0988 6.4705 6.4705 7.7035 7.7035 7.9148 7.9148 8.6730 8.6730 9.2665 9.2665 10.0264 10.0264 10.8077 10.8077 11.4918 11.4918 11.7009 11.7009 12.0595 12.0595 12.2006 12.2006 13.1918 13.1918 13.6368 13.6368 14.1885 14.1885 14.7327 14.7327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.1484 0.1311 ( 1969 PWs) bands (ev): -3.2408 -3.2408 -1.1126 -1.1126 5.8005 5.8005 6.3470 6.3470 7.2265 7.2265 8.6477 8.6477 8.8549 8.8549 9.3161 9.3161 10.0425 10.0425 10.7857 10.7857 11.4924 11.4924 11.8591 11.8591 12.0596 12.0596 12.2027 12.2027 13.1594 13.1594 13.4141 13.4141 14.3768 14.3768 14.6339 14.6339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.1484 0.2622 ( 1964 PWs) bands (ev): -2.9890 -2.9890 -1.3736 -1.3736 5.3822 5.3822 6.0309 6.0309 7.1232 7.1232 8.8537 8.8537 9.1802 9.1802 9.6793 9.6793 10.0427 10.0427 10.8921 10.8921 11.5429 11.5429 11.9886 11.9886 12.0780 12.0780 12.2015 12.2015 12.8737 12.8737 13.5951 13.5951 14.1296 14.1296 14.7198 14.7198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.1484-0.3933 ( 1958 PWs) bands (ev): -2.8206 -2.8206 -1.5501 -1.5501 5.2340 5.2340 5.8719 5.8719 7.1133 7.1133 8.9571 8.9571 9.1861 9.1861 9.9368 9.9368 9.9610 9.9610 11.0517 11.0517 11.5621 11.5621 11.9896 11.9896 12.1237 12.1237 12.1661 12.1661 12.5958 12.5958 13.9147 13.9147 14.0975 14.0975 14.6240 14.6240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0116 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2739-0.0000 ( 1968 PWs) bands (ev): -2.9004 -2.9004 -1.1730 -1.1730 5.9785 5.9785 6.1647 6.1647 7.3078 7.3078 7.7787 7.7787 8.9231 8.9231 9.6349 9.6349 10.3383 10.3383 10.6367 10.6367 11.0625 11.0625 11.4667 11.4667 11.9469 11.9469 12.0106 12.0106 13.2919 13.2919 13.6322 13.6322 13.7709 13.7709 14.3213 14.3213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2739 0.1311 ( 1965 PWs) bands (ev): -2.8126 -2.8126 -1.2358 -1.2358 6.0189 6.0189 6.1513 6.1513 6.4009 6.4009 8.6279 8.6279 8.8307 8.8307 9.7053 9.7053 10.3646 10.3646 10.5404 10.5404 11.1031 11.1031 11.6047 11.6047 11.9429 11.9429 12.0050 12.0050 13.0986 13.0986 13.4297 13.4297 14.1125 14.1125 14.2139 14.2139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2739 0.2622 ( 1975 PWs) bands (ev): -2.6004 -2.6004 -1.4006 -1.4006 5.5976 5.5976 5.9188 5.9188 6.3904 6.3904 8.5550 8.5550 9.1932 9.1932 9.8283 9.8283 10.1869 10.1869 10.7981 10.7981 11.2175 11.2175 11.7030 11.7030 11.9358 11.9358 11.9976 11.9976 12.5711 12.5711 13.4361 13.4361 13.9591 13.9591 14.9688 14.9688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0671 0.0671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2739-0.3933 ( 1978 PWs) bands (ev): -2.4609 -2.4609 -1.5178 -1.5178 5.3253 5.3253 5.8459 5.8459 6.5507 6.5507 8.3933 8.3933 9.3710 9.3710 9.7479 9.7479 10.1442 10.1442 11.1062 11.1062 11.3101 11.3101 11.5758 11.5758 11.9448 11.9448 11.9975 11.9975 12.2497 12.2497 13.5629 13.5629 13.9326 13.9326 15.4140 15.4140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3994-0.0000 ( 1965 PWs) bands (ev): -2.2751 -2.2751 -1.5019 -1.5019 5.4535 5.4535 5.8392 5.8392 7.4694 7.4694 8.0769 8.0769 9.1359 9.1359 9.9397 9.9397 10.4012 10.4012 10.5578 10.5578 10.6097 10.6097 11.1604 11.1604 11.7769 11.7769 12.0578 12.0578 13.0256 13.0256 13.4658 13.4658 13.5370 13.5370 13.7442 13.7442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.3994 0.1311 ( 1969 PWs) bands (ev): -2.2155 -2.2155 -1.5141 -1.5141 5.5116 5.5116 5.7595 5.7595 6.9101 6.9101 8.4713 8.4713 8.9583 8.9583 10.0031 10.0031 10.2453 10.2453 10.6024 10.6024 10.7647 10.7647 11.2152 11.2152 11.7687 11.7687 12.0223 12.0223 12.9184 12.9184 13.0183 13.0183 13.9790 13.9790 14.0900 14.0900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.3994 0.2622 ( 1982 PWs) bands (ev): -2.0759 -2.0759 -1.5567 -1.5567 5.4399 5.4399 5.6607 5.6607 6.5686 6.5686 8.2527 8.2527 9.0582 9.0582 9.7575 9.7575 10.3281 10.3281 10.7316 10.7316 10.9874 10.9874 11.2908 11.2908 11.7363 11.7363 11.9790 11.9790 12.4865 12.4865 12.8955 12.8955 14.0627 14.0627 14.9987 14.9987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9730 0.9730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3994-0.3933 ( 1970 PWs) bands (ev): -1.9868 -1.9868 -1.5962 -1.5962 5.3024 5.3024 5.6222 5.6222 6.6419 6.6419 7.9497 7.9497 9.3392 9.3392 9.4211 9.4211 10.4198 10.4198 10.7925 10.7925 11.2004 11.2004 11.2271 11.2271 11.7026 11.7026 11.9733 11.9733 12.2812 12.2812 12.8853 12.8853 14.0521 14.0521 15.4098 15.4098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4792 0.0000 ( 1956 PWs) bands (ev): -2.0259 -2.0259 -1.5997 -1.5997 5.3890 5.3890 5.5334 5.5334 7.6135 7.6135 8.2541 8.2541 9.4816 9.4816 9.7385 9.7385 10.1594 10.1594 10.3384 10.3384 10.5361 10.5361 11.0330 11.0330 12.0449 12.0449 12.0980 12.0980 13.0678 13.0678 13.1757 13.1757 13.4331 13.4331 13.5421 13.5421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4792 0.1311 ( 1969 PWs) bands (ev): -1.9910 -1.9910 -1.5855 -1.5855 5.4180 5.4180 5.4861 5.4861 7.5155 7.5155 8.0203 8.0203 9.2580 9.2580 9.7435 9.7435 10.2232 10.2232 10.3292 10.3292 10.7579 10.7579 11.0166 11.0166 12.0036 12.0036 12.0466 12.0466 12.7310 12.7310 12.8665 12.8665 13.9420 13.9420 14.2022 14.2022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4792 0.2622 ( 1980 PWs) bands (ev): -1.9162 -1.9162 -1.5602 -1.5602 5.3694 5.3694 5.4782 5.4782 7.2943 7.2943 7.7446 7.7446 9.0021 9.0021 9.4357 9.4357 10.2966 10.2966 10.5886 10.5886 10.9625 10.9625 11.1275 11.1275 11.8686 11.8686 12.0042 12.0042 12.5046 12.5046 12.5782 12.5782 14.2540 14.2540 14.9006 14.9006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9051 0.9051 0.0409 0.0409 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4792-0.3933 ( 1980 PWs) bands (ev): -1.8755 -1.8755 -1.5498 -1.5498 5.3366 5.3366 5.4633 5.4633 7.2525 7.2525 7.5779 7.5779 9.0554 9.0554 9.1463 9.1463 10.2781 10.2781 10.7790 10.7790 11.0261 11.0261 11.2221 11.2221 11.7970 11.7970 11.9797 11.9797 12.4184 12.4184 12.4533 12.4533 14.2662 14.2662 15.0843 15.0843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3537 0.0000 ( 1959 PWs) bands (ev): -2.6273 -2.6273 -1.0718 -1.0718 5.5744 5.5744 5.7448 5.7448 7.4385 7.4385 8.0457 8.0457 9.5555 9.5555 9.8028 9.8028 10.1114 10.1114 10.1814 10.1814 10.3345 10.3345 10.9491 10.9491 12.1713 12.1713 12.4759 12.4759 13.2491 13.2491 13.3763 13.3763 13.5620 13.5620 13.7384 13.7384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9874 0.9874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3537 0.1311 ( 1975 PWs) bands (ev): -2.5565 -2.5565 -1.1208 -1.1208 5.5858 5.5858 5.7682 5.7682 7.1368 7.1368 8.1459 8.1459 9.3241 9.3241 9.6294 9.6294 10.0222 10.0222 10.2994 10.2994 10.6567 10.6567 11.0275 11.0275 12.1656 12.1656 12.4235 12.4235 12.8767 12.8767 13.0886 13.0886 13.7907 13.7907 14.3679 14.3679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3537 0.2622 ( 1967 PWs) bands (ev): -2.3905 -2.3905 -1.2449 -1.2449 5.5186 5.5186 5.8416 5.8416 6.9527 6.9527 8.0844 8.0844 8.8691 8.8691 9.2845 9.2845 9.8994 9.8994 10.7117 10.7117 11.0760 11.0760 11.1982 11.1982 12.1244 12.1244 12.2923 12.2923 12.5004 12.5004 12.7086 12.7086 14.3829 14.3829 14.7112 14.7112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9286 0.9286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3537-0.3933 ( 1972 PWs) bands (ev): -2.2877 -2.2877 -1.3276 -1.3276 5.4403 5.4403 5.9023 5.9023 6.9763 6.9763 8.0014 8.0014 8.6810 8.6810 9.0725 9.0725 9.8667 9.8667 10.9742 10.9742 11.1535 11.1535 11.3564 11.3564 12.0674 12.0674 12.2260 12.2260 12.3449 12.3449 12.5840 12.5840 14.5177 14.5177 14.7979 14.7979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0271 0.0271 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2282-0.0000 ( 1969 PWs) bands (ev): -3.1454 -3.1454 -0.8326 -0.8326 6.0006 6.0006 6.1283 6.1283 7.2609 7.2609 7.8784 7.8784 9.3816 9.3816 9.7672 9.7672 9.9213 9.9213 10.0236 10.0236 10.6387 10.6387 11.2728 11.2728 12.3926 12.3926 12.4840 12.4840 13.4002 13.4002 13.5137 13.5137 13.7466 13.7466 14.4642 14.4642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9774 0.9774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2282 0.1311 ( 1967 PWs) bands (ev): -3.0521 -3.0521 -0.9381 -0.9381 6.0589 6.0589 6.2025 6.2025 6.6355 6.6355 8.3170 8.3170 9.2438 9.2438 9.6722 9.6722 9.7781 9.7781 10.2293 10.2293 10.9226 10.9226 11.3117 11.3117 12.3834 12.3834 12.4804 12.4804 13.1728 13.1728 13.4418 13.4418 13.7665 13.7665 14.5024 14.5024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9826 0.9826 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2282 0.2622 ( 1968 PWs) bands (ev): -2.8269 -2.8269 -1.1913 -1.1913 5.9987 5.9987 6.1508 6.1508 6.4613 6.4613 8.5561 8.5561 8.9198 8.9198 9.2861 9.2861 9.6562 9.6562 10.7289 10.7289 11.4224 11.4224 11.4678 11.4678 12.3088 12.3088 12.4666 12.4666 12.6534 12.6534 13.0647 13.0647 14.4162 14.4162 14.5785 14.5785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9936 0.9936 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2282-0.3933 ( 1966 PWs) bands (ev): -2.6807 -2.6807 -1.3532 -1.3532 5.7971 5.7971 6.1726 6.1726 6.6263 6.6263 8.6244 8.6244 8.7529 8.7529 9.0227 9.0227 9.6373 9.6373 10.9672 10.9672 11.5240 11.5240 11.6909 11.6909 12.1398 12.1398 12.4510 12.4510 12.5342 12.5342 12.9656 12.9656 14.6149 14.6149 14.7099 14.7099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.5199 0.5199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1027-0.0000 ( 1979 PWs) bands (ev): -3.4683 -3.4683 -0.8252 -0.8252 6.0370 6.0370 6.4431 6.4431 7.5706 7.5706 8.1689 8.1689 9.0238 9.0238 9.3784 9.3784 9.8157 9.8157 10.3184 10.3184 11.2218 11.2218 11.5921 11.5921 12.4167 12.4167 12.4870 12.4870 13.3429 13.3429 13.5564 13.5564 13.7096 13.7096 14.9042 14.9042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9720 0.9720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1027 0.1311 ( 1967 PWs) bands (ev): -3.3632 -3.3632 -0.9573 -0.9573 5.8379 5.8379 6.3970 6.3970 7.3508 7.3508 8.5362 8.5362 9.0103 9.0103 9.3746 9.3746 9.8085 9.8085 10.4400 10.4400 11.4221 11.4221 11.6435 11.6435 12.4097 12.4097 12.4864 12.4864 13.2265 13.2265 13.4208 13.4208 13.9052 13.9052 14.7027 14.7027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9732 0.9732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1027 0.2622 ( 1958 PWs) bands (ev): -3.1059 -3.1059 -1.2745 -1.2745 5.5917 5.5917 6.1945 6.1945 7.2685 7.2685 8.8012 8.8012 9.0557 9.0557 9.3396 9.3396 9.6979 9.6979 10.8126 10.8126 11.6223 11.6223 11.9341 11.9341 12.3811 12.3811 12.4813 12.4813 12.9036 12.9036 13.3689 13.3689 14.1836 14.1836 14.5303 14.5303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9814 0.9814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1027-0.3933 ( 1952 PWs) bands (ev): -2.9346 -2.9346 -1.4783 -1.4783 5.5215 5.5215 6.0724 6.0724 7.2545 7.2545 8.8883 8.8883 9.0454 9.0454 9.3626 9.3626 9.6433 9.6433 10.9881 10.9881 11.6741 11.6741 12.0776 12.0776 12.3046 12.3046 12.4823 12.4823 12.7006 12.7006 13.5040 13.5040 14.3585 14.3585 14.4997 14.4997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9800 0.9800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0343-0.0000 ( 1976 PWs) bands (ev): -2.9007 -2.9007 -1.4161 -1.4161 5.9380 5.9380 6.1067 6.1067 8.0736 8.0736 8.5377 8.5377 8.6561 8.6561 9.1948 9.1948 10.3960 10.3960 10.8426 10.8426 11.3851 11.3851 11.5990 11.5990 11.7544 11.7544 11.9110 11.9110 13.0153 13.0153 13.3792 13.3792 13.6926 13.6926 14.1974 14.1974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0343 0.1311 ( 1969 PWs) bands (ev): -2.8173 -2.8173 -1.4497 -1.4497 5.4702 5.4702 5.9814 5.9814 8.2788 8.2788 8.4165 8.4165 8.9105 8.9105 9.2859 9.2859 10.3777 10.3777 10.9052 10.9052 11.4559 11.4559 11.6134 11.6134 11.7582 11.7582 11.9086 11.9086 13.1682 13.1682 13.3878 13.3878 13.8063 13.8063 14.3431 14.3431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.0343 0.2622 ( 1963 PWs) bands (ev): -2.6187 -2.6187 -1.5504 -1.5504 4.9233 4.9233 5.5844 5.5844 8.0659 8.0659 8.7889 8.7889 9.2726 9.2726 9.4391 9.4391 10.3205 10.3205 11.0179 11.0179 11.4526 11.4526 11.6420 11.6420 11.7854 11.7854 11.9018 11.9018 13.4320 13.4320 13.6347 13.6347 13.9559 13.9559 14.5436 14.5436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.0343-0.3933 ( 1970 PWs) bands (ev): -2.4916 -2.4916 -1.6298 -1.6298 4.7255 4.7255 5.3796 5.3796 7.9879 7.9879 8.8940 8.8940 9.4181 9.4181 9.5793 9.5793 10.2825 10.2825 11.0992 11.0992 11.3427 11.3427 11.6546 11.6546 11.8205 11.8205 11.8869 11.8869 13.3895 13.3895 13.9519 13.9519 14.1147 14.1147 14.5540 14.5540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.1598-0.0000 ( 1968 PWs) bands (ev): -2.6924 -2.6924 -1.4850 -1.4850 5.8574 5.8574 6.0769 6.0769 7.9050 7.9050 8.0854 8.0854 8.8256 8.8256 9.4603 9.4603 10.5119 10.5119 10.6462 10.6462 11.2095 11.2095 11.4621 11.4621 11.8002 11.8002 11.8710 11.8710 12.9558 12.9558 13.5711 13.5711 13.6620 13.6620 14.0610 14.0610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.1598 0.1311 ( 1961 PWs) bands (ev): -2.6159 -2.6159 -1.5079 -1.5079 5.5571 5.5571 5.9190 5.9190 7.4844 7.4844 8.6950 8.6950 8.8650 8.8650 9.5517 9.5517 10.4669 10.4669 10.6982 10.6982 11.2372 11.2372 11.5191 11.5191 11.7983 11.7983 11.8435 11.8435 12.9775 12.9775 13.2787 13.2787 14.0962 14.0962 14.2935 14.2935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.1598 0.2622 ( 1972 PWs) bands (ev): -2.4347 -2.4347 -1.5814 -1.5814 5.0645 5.0645 5.5726 5.5726 7.4388 7.4388 8.6521 8.6521 9.3031 9.3031 9.6914 9.6914 10.3958 10.3958 10.8840 10.8840 11.2965 11.2965 11.5122 11.5122 11.7969 11.7969 11.8285 11.8285 12.7659 12.7659 13.4705 13.4705 14.3612 14.3612 14.7955 14.7955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.1598-0.3933 ( 1966 PWs) bands (ev): -2.3188 -2.3188 -1.6433 -1.6433 4.8534 4.8534 5.4076 5.4076 7.4757 7.4757 8.6120 8.6120 9.4663 9.4663 9.6901 9.6901 10.3849 10.3849 11.1144 11.1144 11.1898 11.1898 11.4756 11.4756 11.7975 11.7975 11.8801 11.8801 12.5975 12.5975 13.6262 13.6262 14.4097 14.4097 15.1112 15.1112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0102 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2853-0.0000 ( 1965 PWs) bands (ev): -2.2751 -2.2751 -1.5019 -1.5019 5.4535 5.4535 5.8392 5.8392 7.4694 7.4694 8.0769 8.0769 9.1359 9.1359 9.9397 9.9397 10.4012 10.4012 10.5578 10.5578 10.6097 10.6097 11.1604 11.1604 11.7769 11.7769 12.0578 12.0578 13.0256 13.0256 13.4658 13.4658 13.5370 13.5370 13.7442 13.7442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.2853 0.1311 ( 1969 PWs) bands (ev): -2.2155 -2.2155 -1.5141 -1.5141 5.5116 5.5116 5.7595 5.7595 6.9101 6.9101 8.4713 8.4713 8.9583 8.9583 10.0031 10.0031 10.2453 10.2453 10.6024 10.6024 10.7647 10.7647 11.2152 11.2152 11.7687 11.7687 12.0223 12.0223 12.9184 12.9184 13.0183 13.0183 13.9790 13.9790 14.0900 14.0900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.2853 0.2622 ( 1982 PWs) bands (ev): -2.0759 -2.0759 -1.5567 -1.5567 5.4399 5.4399 5.6607 5.6607 6.5686 6.5686 8.2527 8.2527 9.0582 9.0582 9.7575 9.7575 10.3281 10.3281 10.7316 10.7316 10.9874 10.9874 11.2908 11.2908 11.7363 11.7363 11.9790 11.9790 12.4865 12.4865 12.8955 12.8955 14.0627 14.0627 14.9987 14.9987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9730 0.9730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2853-0.3933 ( 1970 PWs) bands (ev): -1.9868 -1.9868 -1.5962 -1.5962 5.3024 5.3024 5.6222 5.6222 6.6419 6.6419 7.9497 7.9497 9.3392 9.3392 9.4211 9.4211 10.4198 10.4198 10.7925 10.7925 11.2004 11.2004 11.2271 11.2271 11.7026 11.7026 11.9733 11.9733 12.2812 12.2812 12.8853 12.8853 14.0521 14.0521 15.4098 15.4098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4108-0.0000 ( 1960 PWs) bands (ev): -1.7372 -1.7372 -1.5832 -1.5832 4.9374 4.9374 5.4097 5.4097 7.4822 7.4822 8.2419 8.2419 9.2805 9.2805 10.0162 10.0162 10.2729 10.2729 10.3493 10.3493 10.4604 10.4604 11.3530 11.3530 11.7701 11.7701 12.1063 12.1063 12.9321 12.9321 13.2769 13.2769 13.3113 13.3113 13.5518 13.5518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.4108 0.1311 ( 1979 PWs) bands (ev): -1.7083 -1.7083 -1.5776 -1.5776 5.1098 5.1098 5.4462 5.4462 7.1458 7.1458 8.3457 8.3457 8.8245 8.8245 9.8087 9.8087 10.2179 10.2179 10.4234 10.4234 10.7245 10.7245 11.2583 11.2583 11.6970 11.6970 12.0999 12.0999 12.7552 12.7552 12.7899 12.7899 13.6854 13.6854 14.0899 14.0899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.4108 0.2622 ( 1982 PWs) bands (ev): -1.6441 -1.6441 -1.5717 -1.5717 5.5524 5.5524 5.6090 5.6090 6.5103 6.5103 7.9441 7.9441 8.5688 8.5688 9.3173 9.3173 10.4405 10.4405 10.4678 10.4678 10.9618 10.9618 11.0966 11.0966 11.5274 11.5274 12.0880 12.0880 12.4504 12.4504 12.5222 12.5222 13.8495 13.8495 14.8585 14.8585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.7229 0.7229 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4108-0.3933 ( 1984 PWs) bands (ev): -1.5932 -1.5932 -1.5869 -1.5869 5.8071 5.8071 5.9534 5.9534 6.0813 6.0813 7.3839 7.3839 8.7972 8.7972 8.9848 8.9848 10.5308 10.5308 10.5598 10.5598 10.8012 10.8012 11.2214 11.2214 11.4345 11.4345 12.0826 12.0826 12.3541 12.3541 12.4024 12.4024 13.8905 13.8905 15.0919 15.0919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4678 0.0000 ( 1965 PWs) bands (ev): -1.8397 -1.8397 -1.2494 -1.2494 4.8203 4.8203 5.1022 5.1022 7.5912 7.5912 8.1728 8.1728 9.4216 9.4216 9.6945 9.6945 10.1948 10.1948 10.2724 10.2724 10.6676 10.6676 11.2964 11.2964 12.1355 12.1355 12.2130 12.2130 12.8253 12.8253 12.8635 12.8635 13.3158 13.3158 13.6182 13.6182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.4678 0.1311 ( 1976 PWs) bands (ev): -1.8147 -1.8147 -1.2543 -1.2543 4.9788 4.9788 5.2334 5.2334 7.5461 7.5461 7.9610 7.9610 8.9425 8.9425 9.4887 9.4887 10.0148 10.0148 10.5736 10.5736 10.7232 10.7232 11.1265 11.1265 12.0229 12.0229 12.1375 12.1375 12.5659 12.5659 12.6347 12.6347 13.6497 13.6497 14.1698 14.1698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0952 0.0952 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4678 0.2622 ( 1979 PWs) bands (ev): -1.7607 -1.7607 -1.2682 -1.2682 5.4100 5.4100 5.5900 5.5900 7.2773 7.2773 7.4178 7.4178 8.4371 8.4371 8.7828 8.7828 10.2127 10.2127 10.5861 10.5861 10.8530 10.8530 11.0062 11.0062 11.6521 11.6521 12.1152 12.1152 12.2902 12.2902 12.5209 12.5209 13.8895 13.8895 14.7200 14.7200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7414 0.7414 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4678-0.3933 ( 1986 PWs) bands (ev): -1.7310 -1.7310 -1.2778 -1.2778 5.7876 5.7876 5.8799 5.8799 6.9069 6.9069 7.0129 7.0129 8.3892 8.3892 8.4359 8.4359 10.2121 10.2121 10.7052 10.7052 10.7867 10.7867 11.0504 11.0504 11.4577 11.4577 12.1063 12.1063 12.1835 12.1835 12.4970 12.4970 13.9368 13.9368 14.8783 14.8783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9431 0.9431 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3423-0.0000 ( 1982 PWs) bands (ev): -2.2382 -2.2382 -1.0148 -1.0148 5.1684 5.1684 5.2079 5.2079 7.5430 7.5430 7.9958 7.9958 9.5724 9.5724 9.7014 9.7014 9.9612 9.9612 10.4939 10.4939 10.5462 10.5462 10.8038 10.8038 12.1478 12.1478 12.5281 12.5281 12.9487 12.9487 13.3106 13.3106 13.3181 13.3181 13.6279 13.6279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6284 0.6284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3423 0.1311 ( 1970 PWs) bands (ev): -2.1870 -2.1870 -1.0526 -1.0526 5.2887 5.2887 5.3703 5.3703 7.2237 7.2237 8.0280 8.0280 9.2291 9.2291 9.3858 9.3858 10.0347 10.0347 10.3805 10.3805 10.7752 10.7752 10.8421 10.8421 12.1449 12.1449 12.5221 12.5221 12.6472 12.6472 12.7326 12.7326 13.6881 13.6881 14.2302 14.2302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7241 0.7241 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3423 0.2622 ( 1967 PWs) bands (ev): -2.0701 -2.0701 -1.1428 -1.1428 5.5963 5.5963 5.8326 5.8326 6.6474 6.6474 8.0220 8.0220 8.3892 8.3892 8.8556 8.8556 10.0251 10.0251 10.5881 10.5881 10.9525 10.9525 10.9828 10.9828 12.0952 12.0952 12.1455 12.1455 12.3163 12.3163 12.5249 12.5249 14.0699 14.0699 14.6618 14.6618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6810 0.6810 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3423-0.3933 ( 1970 PWs) bands (ev): -2.0006 -2.0006 -1.1991 -1.1991 5.9511 5.9511 6.1389 6.1389 6.2750 6.2750 7.7774 7.7774 8.0271 8.0271 8.6677 8.6677 9.9576 9.9576 10.8176 10.8176 11.0046 11.0046 11.0579 11.0579 11.8079 11.8079 12.1045 12.1045 12.2099 12.2099 12.5205 12.5205 14.1244 14.1244 14.7895 14.7895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7479 0.7479 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2168-0.0000 ( 1959 PWs) bands (ev): -2.6273 -2.6273 -1.0718 -1.0718 5.5744 5.5744 5.7448 5.7448 7.4385 7.4385 8.0457 8.0457 9.5555 9.5555 9.8028 9.8028 10.1114 10.1114 10.1814 10.1814 10.3345 10.3345 10.9491 10.9491 12.1713 12.1713 12.4759 12.4759 13.2491 13.2491 13.3763 13.3763 13.5620 13.5620 13.7384 13.7384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9874 0.9874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2168 0.1311 ( 1975 PWs) bands (ev): -2.5565 -2.5565 -1.1208 -1.1208 5.5858 5.5858 5.7682 5.7682 7.1368 7.1368 8.1459 8.1459 9.3241 9.3241 9.6294 9.6294 10.0222 10.0222 10.2994 10.2994 10.6567 10.6567 11.0275 11.0275 12.1656 12.1656 12.4235 12.4235 12.8767 12.8767 13.0886 13.0886 13.7907 13.7907 14.3679 14.3679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2168 0.2622 ( 1967 PWs) bands (ev): -2.3905 -2.3905 -1.2449 -1.2449 5.5186 5.5186 5.8416 5.8416 6.9527 6.9527 8.0844 8.0844 8.8691 8.8691 9.2845 9.2845 9.8994 9.8994 10.7117 10.7117 11.0760 11.0760 11.1982 11.1982 12.1244 12.1244 12.2923 12.2923 12.5004 12.5004 12.7086 12.7086 14.3829 14.3829 14.7112 14.7112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9286 0.9286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2168-0.3933 ( 1972 PWs) bands (ev): -2.2877 -2.2877 -1.3276 -1.3276 5.4403 5.4403 5.9023 5.9023 6.9763 6.9763 8.0014 8.0014 8.6810 8.6810 9.0725 9.0725 9.8667 9.8667 10.9742 10.9742 11.1535 11.1535 11.3564 11.3564 12.0674 12.0674 12.2260 12.2260 12.3449 12.3449 12.5840 12.5840 14.5177 14.5177 14.7979 14.7979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0271 0.0271 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0912-0.0000 ( 1969 PWs) bands (ev): -2.8724 -2.8724 -1.2583 -1.2583 5.8561 5.8561 6.0546 6.0546 7.6544 7.6544 8.3904 8.3904 9.0651 9.0651 9.5609 9.5609 10.2577 10.2577 10.3426 10.3426 10.8574 10.8574 11.3883 11.3883 12.0601 12.0601 12.2077 12.2077 13.2443 13.2443 13.3452 13.3452 13.5423 13.5423 14.0023 14.0023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0912 0.1311 ( 1962 PWs) bands (ev): -2.7909 -2.7909 -1.3024 -1.3024 5.5236 5.5236 5.9826 5.9826 7.7173 7.7173 8.4563 8.4563 9.0000 9.0000 9.5929 9.5929 10.1501 10.1501 10.5393 10.5393 11.0603 11.0603 11.4191 11.4191 12.0545 12.0545 12.1657 12.1657 13.0407 13.0407 13.2151 13.2151 13.8309 13.8309 14.4010 14.4010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0912 0.2622 ( 1972 PWs) bands (ev): -2.5974 -2.5974 -1.4238 -1.4238 5.0904 5.0904 5.7274 5.7274 7.7712 7.7712 8.5283 8.5283 9.0577 9.0577 9.4961 9.4961 10.0554 10.0554 10.8622 10.8622 11.3555 11.3555 11.4997 11.4997 12.0185 12.0185 12.1189 12.1189 12.8213 12.8213 13.1575 13.1575 14.3250 14.3250 14.7797 14.7797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0912-0.3933 ( 1972 PWs) bands (ev): -2.4747 -2.4747 -1.5121 -1.5121 4.9287 4.9287 5.5835 5.5835 7.7627 7.7627 8.5967 8.5967 9.2018 9.2018 9.3122 9.3122 10.0284 10.0284 11.0781 11.0781 11.3110 11.3110 11.6008 11.6008 11.9947 11.9947 12.1264 12.1264 12.7082 12.7082 13.2119 13.2119 14.5413 14.5413 14.8893 14.8893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0457 0.0000 ( 1970 PWs) bands (ev): -2.1385 -2.1385 -2.1385 -2.1385 5.9069 5.9069 5.9069 5.9069 8.5627 8.5627 8.5627 8.5627 8.8102 8.8102 8.8102 8.8102 10.9936 10.9936 10.9936 10.9936 11.1304 11.1304 11.1304 11.1304 11.6087 11.6087 11.6087 11.6087 13.3284 13.3284 13.3284 13.3284 13.5737 13.5737 13.5737 13.5737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0457 0.1311 ( 1968 PWs) bands (ev): -2.0991 -2.0991 -2.0990 -2.0990 5.5864 5.5864 5.5872 5.5872 8.5120 8.5120 8.5304 8.5304 9.0503 9.0503 9.0733 9.0733 10.9742 10.9742 10.9925 10.9925 11.1614 11.1614 11.1896 11.1896 11.6212 11.6212 11.6254 11.6254 13.3787 13.3787 13.3850 13.3850 13.8006 13.8006 13.8210 13.8210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0457 0.2622 ( 1968 PWs) bands (ev): -2.0170 -2.0170 -2.0170 -2.0170 5.0575 5.0575 5.0582 5.0582 8.4783 8.4783 8.4868 8.4868 9.4202 9.4202 9.4326 9.4326 10.9421 10.9421 10.9518 10.9518 11.2273 11.2273 11.2445 11.2445 11.6140 11.6140 11.6175 11.6175 13.6362 13.6362 13.6622 13.6622 14.1690 14.1690 14.2104 14.2104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0457-0.3933 ( 1964 PWs) bands (ev): -1.9742 -1.9742 -1.9742 -1.9742 4.8272 4.8272 4.8272 4.8272 8.4666 8.4666 8.4666 8.4666 9.5854 9.5854 9.5854 9.5854 10.9290 10.9290 10.9290 10.9290 11.2472 11.2472 11.2472 11.2472 11.5914 11.5914 11.5914 11.5914 13.8352 13.8352 13.8352 13.8352 14.3486 14.3486 14.3486 14.3486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.0798 0.0000 ( 1962 PWs) bands (ev): -2.1583 -2.1583 -1.9384 -1.9384 5.7888 5.7888 5.8409 5.8409 7.9698 7.9698 8.4380 8.4380 9.1625 9.1625 9.2665 9.2665 10.5671 10.5671 10.6478 10.6478 10.8413 10.8413 11.3300 11.3300 11.7350 11.7350 11.7771 11.7771 13.2215 13.2215 13.3645 13.3645 13.4835 13.4835 13.5576 13.5576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.0798 0.1311 ( 1971 PWs) bands (ev): -2.1176 -2.1176 -1.9080 -1.9080 5.5496 5.5496 5.6234 5.6234 7.9300 7.9300 8.4152 8.4152 9.1380 9.1380 9.5145 9.5145 10.5790 10.5790 10.6370 10.6370 10.9889 10.9889 11.3406 11.3406 11.7227 11.7227 11.7807 11.7807 12.9185 12.9185 13.1798 13.1798 13.9463 13.9463 14.1665 14.1665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.0798 0.2622 ( 1965 PWs) bands (ev): -2.0310 -2.0310 -1.8474 -1.8474 5.1218 5.1218 5.2226 5.2226 7.9360 7.9360 8.3591 8.3591 9.2538 9.2538 9.6428 9.6428 10.5737 10.5737 10.7690 10.7690 11.1954 11.1954 11.3298 11.3298 11.7164 11.7164 11.7825 11.7825 12.8061 12.8061 13.1114 13.1114 14.4469 14.4469 14.9162 14.9162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.0798-0.3933 ( 1982 PWs) bands (ev): -1.9844 -1.9844 -1.8175 -1.8175 4.9398 4.9398 5.0217 5.0217 8.0145 8.0145 8.2565 8.2565 9.4265 9.4265 9.5459 9.5459 10.5790 10.5790 10.8916 10.8916 11.2136 11.2136 11.3248 11.3248 11.7335 11.7335 11.7776 11.7776 12.8430 12.8430 13.0852 13.0852 14.5770 14.5770 15.1989 15.1989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.2053 0.0000 ( 1956 PWs) bands (ev): -2.0259 -2.0259 -1.5997 -1.5997 5.3890 5.3890 5.5334 5.5334 7.6135 7.6135 8.2541 8.2541 9.4816 9.4816 9.7385 9.7385 10.1594 10.1594 10.3384 10.3384 10.5361 10.5361 11.0330 11.0330 12.0449 12.0449 12.0980 12.0980 13.0678 13.0678 13.1757 13.1757 13.4331 13.4331 13.5421 13.5421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.2053 0.1311 ( 1969 PWs) bands (ev): -1.9910 -1.9910 -1.5855 -1.5855 5.4180 5.4180 5.4861 5.4861 7.5155 7.5155 8.0203 8.0203 9.2580 9.2580 9.7435 9.7435 10.2232 10.2232 10.3292 10.3292 10.7579 10.7579 11.0166 11.0166 12.0036 12.0036 12.0466 12.0466 12.7310 12.7310 12.8665 12.8665 13.9420 13.9420 14.2022 14.2022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.2053 0.2622 ( 1980 PWs) bands (ev): -1.9162 -1.9162 -1.5602 -1.5602 5.3694 5.3694 5.4782 5.4782 7.2943 7.2943 7.7446 7.7446 9.0021 9.0021 9.4357 9.4357 10.2966 10.2966 10.5886 10.5886 10.9625 10.9625 11.1275 11.1275 11.8686 11.8686 12.0042 12.0042 12.5046 12.5046 12.5782 12.5782 14.2540 14.2540 14.9006 14.9006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9051 0.9051 0.0409 0.0409 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2053-0.3933 ( 1980 PWs) bands (ev): -1.8755 -1.8755 -1.5498 -1.5498 5.3366 5.3366 5.4633 5.4633 7.2525 7.2525 7.5779 7.5779 9.0554 9.0554 9.1463 9.1463 10.2781 10.2781 10.7790 10.7790 11.0261 11.0261 11.2221 11.2221 11.7970 11.7970 11.9797 11.9797 12.4184 12.4184 12.4533 12.4533 14.2662 14.2662 15.0843 15.0843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3309 0.0000 ( 1965 PWs) bands (ev): -1.8397 -1.8397 -1.2494 -1.2494 4.8203 4.8203 5.1022 5.1022 7.5912 7.5912 8.1728 8.1728 9.4216 9.4216 9.6945 9.6945 10.1948 10.1948 10.2724 10.2724 10.6676 10.6676 11.2964 11.2964 12.1355 12.1355 12.2130 12.2130 12.8253 12.8253 12.8635 12.8635 13.3158 13.3158 13.6182 13.6182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.3309 0.1311 ( 1976 PWs) bands (ev): -1.8147 -1.8147 -1.2543 -1.2543 4.9788 4.9788 5.2334 5.2334 7.5461 7.5461 7.9610 7.9610 8.9425 8.9425 9.4887 9.4887 10.0148 10.0148 10.5736 10.5736 10.7232 10.7232 11.1265 11.1265 12.0229 12.0229 12.1375 12.1375 12.5659 12.5659 12.6347 12.6347 13.6497 13.6497 14.1698 14.1698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0952 0.0952 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3309 0.2622 ( 1979 PWs) bands (ev): -1.7607 -1.7607 -1.2682 -1.2682 5.4100 5.4100 5.5900 5.5900 7.2773 7.2773 7.4178 7.4178 8.4371 8.4371 8.7828 8.7828 10.2127 10.2127 10.5861 10.5861 10.8530 10.8530 11.0062 11.0062 11.6521 11.6521 12.1152 12.1152 12.2902 12.2902 12.5209 12.5209 13.8895 13.8895 14.7200 14.7200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7414 0.7414 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3309-0.3933 ( 1986 PWs) bands (ev): -1.7310 -1.7310 -1.2778 -1.2778 5.7876 5.7876 5.8799 5.8799 6.9069 6.9069 7.0129 7.0129 8.3892 8.3892 8.4359 8.4359 10.2121 10.2121 10.7052 10.7052 10.7867 10.7867 11.0504 11.0504 11.4577 11.4577 12.1063 12.1063 12.1835 12.1835 12.4970 12.4970 13.9368 13.9368 14.8783 14.8783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9431 0.9431 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5478 0.0000 ( 1952 PWs) bands (ev): -1.7496 -1.7496 -1.0920 -1.0920 4.5602 4.5602 4.8871 4.8871 7.6277 7.6277 8.1427 8.1427 9.3824 9.3824 9.5869 9.5869 10.2404 10.2404 10.2645 10.2645 10.8539 10.8539 11.7536 11.7536 12.0719 12.0719 12.1844 12.1844 12.5532 12.5532 12.6786 12.6786 13.2861 13.2861 13.6589 13.6589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2110 0.2110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5478 0.1311 ( 1974 PWs) bands (ev): -1.7300 -1.7300 -1.1067 -1.1067 4.7476 4.7476 5.0746 5.0746 7.6497 7.6497 8.0668 8.0668 8.7055 8.7055 9.3484 9.3484 9.9384 9.9384 10.6753 10.6753 10.7745 10.7745 11.5065 11.5065 11.7232 11.7232 12.1735 12.1735 12.3676 12.3676 12.5627 12.5627 13.5496 13.5496 14.1602 14.1602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1173 0.1173 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5478 0.2622 ( 1978 PWs) bands (ev): -1.6872 -1.6872 -1.1396 -1.1396 5.2665 5.2665 5.5929 5.5929 7.6177 7.6177 7.7640 7.7640 7.9030 7.9030 8.1899 8.1899 10.1672 10.1672 10.6194 10.6194 10.8320 10.8320 11.1106 11.1106 11.3384 11.3384 12.1404 12.1404 12.1679 12.1679 12.5557 12.5557 13.7925 13.7925 14.6726 14.6726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1825 0.1825 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5478-0.3933 ( 1980 PWs) bands (ev): -1.6635 -1.6635 -1.1584 -1.1584 5.7429 5.7429 6.0588 6.0588 6.9802 6.9802 7.4318 7.4318 7.7635 7.7635 7.8465 7.8465 10.2454 10.2454 10.5307 10.5307 10.8718 10.8718 10.9592 10.9592 11.2086 11.2086 12.0856 12.0856 12.1597 12.1597 12.5531 12.5531 13.8616 13.8616 14.8346 14.8346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2124 0.2124 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.5353 ev ! total energy = -164.06571469 Ry Harris-Foulkes estimate = -164.06571470 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 0.48795392 Ry hartree contribution = 28.76827262 Ry xc contribution = -74.98000514 Ry ewald contribution = -118.34171664 Ry smearing contrib. (-TS) = -0.00021946 Ry convergence has been achieved in 10 iterations Writing output data file FeSe.save init_run : 2.54s CPU 2.65s WALL ( 1 calls) electrons : 64.96s CPU 66.73s WALL ( 1 calls) Called by init_run: wfcinit : 2.38s CPU 2.46s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 55.16s CPU 56.70s WALL ( 10 calls) sum_band : 9.46s CPU 9.65s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.02s WALL ( 11 calls) newd : 0.30s CPU 0.30s WALL ( 11 calls) mix_rho : 0.01s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.11s WALL ( 2856 calls) cegterg : 53.19s CPU 54.37s WALL ( 1360 calls) Called by sum_band: sum_band:bec : 2.85s CPU 2.92s WALL ( 1360 calls) addusdens : 0.10s CPU 0.10s WALL ( 10 calls) Called by *egterg: h_psi : 34.38s CPU 35.28s WALL ( 4797 calls) s_psi : 2.00s CPU 2.09s WALL ( 4797 calls) g_psi : 0.06s CPU 0.06s WALL ( 3301 calls) cdiaghg : 15.26s CPU 15.38s WALL ( 4661 calls) cegterg:over : 1.21s CPU 1.26s WALL ( 3301 calls) cegterg:upda : 0.86s CPU 0.84s WALL ( 3301 calls) cegterg:last : 0.44s CPU 0.40s WALL ( 1360 calls) cdiaghg:chol : 0.82s CPU 0.82s WALL ( 4661 calls) cdiaghg:inve : 0.36s CPU 0.35s WALL ( 4661 calls) cdiaghg:para : 0.91s CPU 0.96s WALL ( 9322 calls) Called by h_psi: h_psi:vloc : 30.46s CPU 31.25s WALL ( 4797 calls) h_psi:vnl : 3.89s CPU 3.99s WALL ( 4797 calls) add_vuspsi : 2.12s CPU 2.06s WALL ( 4797 calls) General routines calbec : 2.41s CPU 2.52s WALL ( 6157 calls) fft : 0.04s CPU 0.04s WALL ( 325 calls) ffts : 0.00s CPU 0.01s WALL ( 84 calls) fftw : 34.16s CPU 35.01s WALL ( 649036 calls) interpolate : 0.02s CPU 0.02s WALL ( 84 calls) Parallel routines fft_scatter : 14.12s CPU 14.90s WALL ( 649445 calls) PWSCF : 1m11.72s CPU 1m17.11s WALL This run was terminated on: 18:23:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=