Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:24: 6 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 52 22 7 1497 426 73 Max 53 23 8 1502 439 76 Sum 1891 823 253 53977 15593 2685 bravais-lattice index = 14 lattice parameter (alat) = 7.7277 a.u. unit-cell volume = 326.3181 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 457.0000 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)= 7.727732 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Bi 15.00 208.98040 Bi( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0117188 k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0117188 k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0117188 k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0117188 k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0117188 k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0117188 k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0117188 k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0117188 k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0117188 k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0117188 k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0117188 k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0117188 k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0117188 k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0117188 k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0117188 k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0117188 k( 23) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0117188 k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0117188 k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0117188 k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0117188 k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0117188 k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0117188 k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0058594 k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0234375 k( 36) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0234375 k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0234375 k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0117188 k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0234375 k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0234375 k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0234375 k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0234375 k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0234375 k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0234375 k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0234375 k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0234375 k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0234375 k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0234375 k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0234375 k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0234375 k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0234375 k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0234375 k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0234375 k( 55) = ( 0.1250000 -0.6495191 0.0000000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0234375 k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0234375 k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0117188 k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0234375 k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0117188 k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0234375 k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0117188 k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0234375 k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0234375 k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0117188 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0117188 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0117188 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0117188 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0117188 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0117188 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0117188 k( 14) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0117188 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0117188 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0117188 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0117188 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0117188 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0117188 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0117188 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0117188 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0117188 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0117188 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0117188 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0117188 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0117188 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 35) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0234375 k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0234375 k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375 k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0117188 k( 40) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0234375 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0234375 k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0234375 k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0234375 k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0234375 k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0234375 k( 48) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0234375 k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0234375 k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0234375 k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0234375 k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0234375 k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0234375 k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0234375 k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0234375 k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188 k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0234375 k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0117188 k( 61) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0234375 k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0117188 k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0234375 k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0234375 k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0117188 Dense grid: 53977 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 15593 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 118, 44) NL pseudopotentials 0.07 Mb ( 59, 76) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1498) G-vector shells 0.00 Mb ( 408) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 118, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.10 Mb ( 76, 2, 44) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 35.99914, renormalised to 36.00000 Starting wfc are 42 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 2.4 secs per-process dynamical memory: 26.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 5.7 secs total energy = -300.63194713 Ry Harris-Foulkes estimate = -301.32344052 Ry estimated scf accuracy < 0.88544254 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-03, avg # of iterations = 2.1 total cpu time spent up to now is 8.9 secs total energy = -300.65709667 Ry Harris-Foulkes estimate = -301.37289620 Ry estimated scf accuracy < 1.60403734 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-03, avg # of iterations = 2.0 total cpu time spent up to now is 11.9 secs total energy = -301.02783390 Ry Harris-Foulkes estimate = -301.05795466 Ry estimated scf accuracy < 0.09001769 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-04, avg # of iterations = 2.2 total cpu time spent up to now is 14.6 secs total energy = -301.02975601 Ry Harris-Foulkes estimate = -301.03854800 Ry estimated scf accuracy < 0.01594801 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-05, avg # of iterations = 2.5 total cpu time spent up to now is 17.8 secs total energy = -301.03361238 Ry Harris-Foulkes estimate = -301.03510631 Ry estimated scf accuracy < 0.00335614 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-06, avg # of iterations = 2.4 total cpu time spent up to now is 20.6 secs total energy = -301.03425459 Ry Harris-Foulkes estimate = -301.03425374 Ry estimated scf accuracy < 0.00000796 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 3.4 total cpu time spent up to now is 24.7 secs total energy = -301.03426011 Ry Harris-Foulkes estimate = -301.03426173 Ry estimated scf accuracy < 0.00000551 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 1.1 total cpu time spent up to now is 27.0 secs total energy = -301.03425985 Ry Harris-Foulkes estimate = -301.03426044 Ry estimated scf accuracy < 0.00000115 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-09, avg # of iterations = 2.0 total cpu time spent up to now is 30.0 secs total energy = -301.03426017 Ry Harris-Foulkes estimate = -301.03426024 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-10, avg # of iterations = 2.1 total cpu time spent up to now is 32.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -14.9723 -14.9723 -14.9723 -14.9723 -13.7905 -13.7905 -12.7474 -12.7474 -12.0021 -12.0021 -11.9732 -11.9732 -11.9732 -11.9732 -10.7734 -10.7734 0.9427 0.9427 5.0227 5.0227 5.0306 5.0306 5.0306 5.0306 5.3410 5.3410 5.5333 5.5333 5.5333 5.5333 6.9296 6.9296 7.3170 7.3170 7.3170 7.3170 12.1966 12.1966 15.0895 15.0895 15.0895 15.0895 22.1978 22.1978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1946 PWs) bands (ev): -14.9814 -14.9814 -14.9721 -14.9721 -13.7318 -13.7318 -12.8149 -12.8149 -11.9885 -11.9885 -11.9702 -11.9702 -11.9160 -11.9160 -10.7995 -10.7995 0.7050 0.7050 4.7212 4.7212 4.9331 4.9331 4.9723 4.9723 5.3478 5.3478 5.4731 5.4731 5.7726 5.7726 7.1791 7.1791 7.4355 7.4355 7.6574 7.6574 12.0722 12.0722 14.8104 14.8104 15.0374 15.0374 22.4816 22.4856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1949 PWs) bands (ev): -15.0050 -15.0050 -14.9713 -14.9713 -13.5747 -13.5747 -12.9424 -12.9424 -11.9878 -11.9878 -11.9628 -11.9628 -11.7911 -11.7911 -10.8644 -10.8644 0.1514 0.1514 4.4748 4.4748 4.7755 4.7755 4.8705 4.8705 5.2225 5.2225 5.3127 5.3127 6.4187 6.4187 7.5520 7.5520 7.6959 7.6959 8.0743 8.0743 11.8402 11.8402 14.3732 14.3732 14.9423 14.9423 23.1726 23.1753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1949 PWs) bands (ev): -15.0312 -15.0312 -14.9704 -14.9704 -13.3788 -13.3788 -13.0623 -13.0623 -11.9885 -11.9885 -11.9553 -11.9553 -11.7013 -11.7013 -10.9361 -10.9361 -0.3679 -0.3679 4.4940 4.4940 4.7409 4.7409 4.8310 4.8310 5.0733 5.0733 5.1139 5.1139 7.0156 7.0156 7.8558 7.8558 7.9299 7.9299 8.0178 8.0178 11.7415 11.7415 14.1435 14.1435 14.8842 14.8842 23.8273 23.8276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1946 PWs) bands (ev): -15.0426 -15.0426 -14.9700 -14.9700 -13.2462 -13.2462 -13.1529 -13.1529 -11.9888 -11.9888 -11.9521 -11.9521 -11.6701 -11.6701 -10.9701 -10.9701 -0.5725 -0.5725 4.5032 4.5032 4.8309 4.8309 4.8601 4.8601 4.9910 4.9910 5.0024 5.0024 7.1383 7.1383 7.9615 7.9615 7.9954 7.9954 8.0209 8.0209 11.7280 11.7280 14.0820 14.0820 14.8695 14.8695 24.0838 24.0850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443-0.0510 ( 1946 PWs) bands (ev): -14.9814 -14.9814 -14.9721 -14.9721 -13.7318 -13.7318 -12.8149 -12.8149 -11.9885 -11.9885 -11.9702 -11.9702 -11.9160 -11.9160 -10.7995 -10.7995 0.7050 0.7050 4.7212 4.7212 4.9331 4.9331 4.9723 4.9723 5.3478 5.3478 5.4731 5.4731 5.7726 5.7726 7.1791 7.1791 7.4355 7.4355 7.6574 7.6574 12.0722 12.0722 14.8104 14.8104 15.0374 15.0374 22.4809 22.4820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443 0.1021 ( 1957 PWs) bands (ev): -14.9856 -14.9856 -14.9706 -14.9706 -13.7131 -13.7131 -12.8356 -12.8356 -11.9821 -11.9821 -11.9738 -11.9738 -11.8955 -11.8955 -10.8070 -10.8070 0.6400 0.6400 4.5682 4.5682 4.6747 4.6747 5.1866 5.1866 5.4547 5.4547 5.5958 5.5958 5.6192 5.6192 7.3274 7.3274 7.5637 7.5637 7.6397 7.6397 11.9891 11.9891 14.6269 14.6269 15.2205 15.2205 22.5568 22.5579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443 0.2552 ( 1957 PWs) bands (ev): -15.0031 -15.0031 -14.9711 -14.9711 -13.5912 -13.5912 -12.9355 -12.9355 -11.9831 -11.9831 -11.9654 -11.9654 -11.7961 -11.7961 -10.8551 -10.8551 0.2141 0.2141 4.2466 4.2466 4.4098 4.4098 5.2568 5.2568 5.3081 5.3081 5.5999 5.5999 6.1226 6.1226 7.5856 7.5856 7.7606 7.7606 8.0523 8.0523 11.7471 11.7471 14.3516 14.3516 15.2239 15.2239 22.9222 22.9248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443 0.4082 ( 1952 PWs) bands (ev): -15.0253 -15.0253 -14.9739 -14.9739 -13.4150 -13.4150 -13.0403 -13.0403 -11.9851 -11.9851 -11.9498 -11.9498 -11.7136 -11.7136 -10.9194 -10.9194 -0.3098 -0.3098 4.1321 4.1321 4.3799 4.3799 4.9570 4.9570 5.3742 5.3742 5.5371 5.5371 6.7859 6.7859 7.8132 7.8132 7.9550 7.9550 8.0252 8.0252 11.7315 11.7315 14.2117 14.2117 15.0841 15.0841 23.2872 23.2875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443-0.6634 ( 1953 PWs) bands (ev): -15.0394 -15.0394 -14.9762 -14.9762 -13.2710 -13.2710 -13.1223 -13.1223 -11.9841 -11.9841 -11.9355 -11.9355 -11.6825 -11.6825 -10.9644 -10.9644 -0.6214 -0.6214 4.1694 4.1694 4.4848 4.4848 4.7606 4.7606 5.4123 5.4123 5.4790 5.4790 7.0444 7.0444 7.9120 7.9120 7.9390 7.9390 8.0259 8.0259 11.8404 11.8404 14.1963 14.1963 14.9312 14.9312 23.4692 23.4692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443-0.5103 ( 1949 PWs) bands (ev): -15.0351 -15.0351 -14.9769 -14.9769 -13.3111 -13.3111 -13.0957 -13.0957 -11.9834 -11.9834 -11.9355 -11.9355 -11.6945 -11.6945 -10.9543 -10.9543 -0.5591 -0.5591 4.2531 4.2531 4.5222 4.5222 4.6432 4.6432 5.3350 5.3350 5.5789 5.5789 7.0586 7.0586 7.8902 7.8902 7.9024 7.9024 7.9801 7.9801 11.8379 11.8379 14.2062 14.2062 14.9152 14.9152 23.4212 23.4212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443-0.3572 ( 1945 PWs) bands (ev): -15.0153 -15.0153 -14.9755 -14.9755 -13.4765 -13.4765 -13.0035 -13.0035 -11.9837 -11.9837 -11.9501 -11.9501 -11.7461 -11.7461 -10.8989 -10.8989 -0.1548 -0.1548 4.2812 4.2812 4.4841 4.4841 4.8194 4.8194 5.2715 5.2715 5.6708 5.6708 6.6486 6.6486 7.6411 7.6411 7.8876 7.8876 8.0666 8.0666 11.7761 11.7761 14.2254 14.2254 15.0462 15.0462 23.0552 23.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443-0.2041 ( 1955 PWs) bands (ev): -14.9939 -14.9939 -14.9730 -14.9730 -13.6413 -13.6413 -12.8958 -12.8958 -11.9848 -11.9848 -11.9647 -11.9647 -11.8377 -11.8377 -10.8368 -10.8368 0.3725 0.3725 4.4658 4.4658 4.5962 4.5962 5.1426 5.1426 5.1766 5.1766 5.6481 5.6481 6.0296 6.0296 7.3636 7.3636 7.6756 7.6756 7.9664 7.9664 11.8928 11.8928 14.4496 14.4496 15.1085 15.1085 22.6237 22.6237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.1021 ( 1949 PWs) bands (ev): -15.0050 -15.0050 -14.9713 -14.9713 -13.5747 -13.5747 -12.9424 -12.9424 -11.9878 -11.9878 -11.9628 -11.9628 -11.7911 -11.7911 -10.8644 -10.8644 0.1514 0.1514 4.4748 4.4748 4.7755 4.7755 4.8705 4.8705 5.2225 5.2225 5.3127 5.3127 6.4187 6.4187 7.5520 7.5520 7.6959 7.6959 8.0743 8.0743 11.8402 11.8402 14.3732 14.3732 14.9423 14.9423 23.1728 23.1753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.0510 ( 1957 PWs) bands (ev): -15.0031 -15.0031 -14.9711 -14.9711 -13.5912 -13.5912 -12.9355 -12.9355 -11.9831 -11.9831 -11.9654 -11.9654 -11.7961 -11.7961 -10.8551 -10.8551 0.2141 0.2141 4.2466 4.2466 4.4098 4.4098 5.2568 5.2568 5.3081 5.3081 5.5999 5.5999 6.1226 6.1226 7.5856 7.5856 7.7606 7.7606 8.0523 8.0523 11.7471 11.7471 14.3516 14.3516 15.2239 15.2239 22.9247 22.9248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.2041 ( 1964 PWs) bands (ev): -15.0185 -15.0185 -14.9673 -14.9673 -13.5141 -13.5141 -12.9926 -12.9926 -11.9872 -11.9872 -11.9664 -11.9664 -11.7290 -11.7290 -10.8778 -10.8778 0.0052 0.0052 3.8313 3.8313 4.0358 4.0358 5.5891 5.5891 5.6683 5.6683 5.7881 5.7881 5.8392 5.8392 7.8637 7.8637 7.9310 7.9310 8.1528 8.1528 11.4917 11.4917 14.3468 14.3468 15.5313 15.5313 22.6518 22.6518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 1957 PWs) bands (ev): -15.0353 -15.0353 -14.9706 -14.9706 -13.3807 -13.3807 -13.0637 -13.0637 -11.9986 -11.9986 -11.9485 -11.9485 -11.6668 -11.6668 -10.9191 -10.9191 -0.3812 -0.3812 3.6317 3.6317 3.8818 3.8818 5.3527 5.3527 5.7869 5.7869 5.8698 5.8698 6.4415 6.4415 7.9394 7.9394 8.0254 8.0254 8.0654 8.0654 11.6230 11.6230 14.3741 14.3741 15.5333 15.5333 22.5613 22.5613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.7144 ( 1949 PWs) bands (ev): -15.0422 -15.0422 -14.9805 -14.9805 -13.2747 -13.2747 -13.1036 -13.1036 -11.9985 -11.9985 -11.9085 -11.9085 -11.6677 -11.6677 -10.9571 -10.9571 -0.7143 -0.7143 3.6662 3.6662 4.0676 4.0676 4.9713 4.9713 5.8337 5.8337 5.9346 5.9346 6.8196 6.8196 7.6990 7.6990 8.0498 8.0498 8.0827 8.0827 11.9751 11.9751 14.3986 14.3986 15.2613 15.2613 22.5189 22.5189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.5613 ( 1946 PWs) bands (ev): -15.0363 -15.0363 -14.9887 -14.9887 -13.2701 -13.2701 -13.0957 -13.0957 -11.9924 -11.9924 -11.8703 -11.8703 -11.7128 -11.7128 -10.9653 -10.9653 -0.7817 -0.7817 3.8809 3.8809 4.2974 4.2974 4.6253 4.6253 5.7316 5.7316 6.0242 6.0242 6.8348 6.8348 7.8578 7.8578 7.8998 7.8998 7.9948 7.9948 12.0892 12.0892 14.4618 14.4618 14.9524 14.9524 22.6656 22.6656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.4082 ( 1947 PWs) bands (ev): -15.0252 -15.0252 -14.9861 -14.9861 -13.3517 -13.3517 -13.0629 -13.0629 -11.9862 -11.9862 -11.9033 -11.9033 -11.7257 -11.7257 -10.9391 -10.9391 -0.5455 -0.5455 4.1314 4.1314 4.4192 4.4192 4.4451 4.4451 5.5578 5.5578 5.9879 5.9879 6.9377 6.9377 7.7878 7.7878 7.8085 7.8085 7.9570 7.9570 11.9286 11.9286 14.3135 14.3135 14.9997 14.9997 22.9028 22.9028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.2552 ( 1945 PWs) bands (ev): -15.0153 -15.0153 -14.9755 -14.9755 -13.4765 -13.4765 -13.0035 -13.0035 -11.9837 -11.9837 -11.9501 -11.9501 -11.7461 -11.7461 -10.8989 -10.8989 -0.1548 -0.1548 4.2812 4.2812 4.4841 4.4841 4.8194 4.8194 5.2715 5.2715 5.6708 5.6708 6.6486 6.6486 7.6411 7.6411 7.8876 7.8876 8.0666 8.0666 11.7761 11.7761 14.2254 14.2254 15.0462 15.0462 23.0552 23.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.1531 ( 1949 PWs) bands (ev): -15.0312 -15.0312 -14.9704 -14.9704 -13.3788 -13.3788 -13.0623 -13.0623 -11.9885 -11.9885 -11.9553 -11.9553 -11.7013 -11.7013 -10.9361 -10.9361 -0.3679 -0.3679 4.4940 4.4940 4.7409 4.7409 4.8310 4.8310 5.0733 5.0733 5.1139 5.1139 7.0156 7.0156 7.8558 7.8558 7.9299 7.9299 8.0178 8.0178 11.7415 11.7415 14.1435 14.1435 14.8842 14.8842 23.8273 23.8285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.0000 ( 1952 PWs) bands (ev): -15.0253 -15.0253 -14.9739 -14.9739 -13.4150 -13.4150 -13.0403 -13.0403 -11.9851 -11.9851 -11.9498 -11.9498 -11.7136 -11.7136 -10.9194 -10.9194 -0.3098 -0.3098 4.1321 4.1321 4.3799 4.3799 4.9570 4.9570 5.3742 5.3742 5.5371 5.5371 6.7859 6.7859 7.8132 7.8132 7.9550 7.9550 8.0252 8.0252 11.7315 11.7315 14.2117 14.2117 15.0841 15.0841 23.2872 23.2872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330 0.1531 ( 1957 PWs) bands (ev): -15.0353 -15.0353 -14.9706 -14.9706 -13.3807 -13.3807 -13.0637 -13.0637 -11.9986 -11.9986 -11.9485 -11.9485 -11.6668 -11.6668 -10.9191 -10.9191 -0.3812 -0.3812 3.6317 3.6317 3.8818 3.8818 5.3527 5.3527 5.7869 5.7869 5.8698 5.8698 6.4415 6.4415 7.9394 7.9394 8.0254 8.0254 8.0654 8.0654 11.6230 11.6230 14.3741 14.3741 15.5333 15.5333 22.5613 22.5613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330 0.3062 ( 1964 PWs) bands (ev): -15.0530 -15.0530 -14.9657 -14.9657 -13.2933 -13.2933 -13.1093 -13.1093 -12.0229 -12.0229 -11.9517 -11.9517 -11.5996 -11.5996 -10.9338 -10.9338 -0.5505 -0.5505 3.2852 3.2852 3.5366 3.5366 5.9998 5.9998 6.0239 6.0239 6.0821 6.0821 6.1004 6.1004 7.7361 7.7361 8.1001 8.1001 8.1264 8.1264 11.7513 11.7513 14.5759 14.5759 15.8286 15.8286 22.0226 22.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.7655 ( 1957 PWs) bands (ev): -15.0588 -15.0588 -14.9713 -14.9713 -13.2341 -13.2341 -13.1221 -13.1221 -12.0270 -12.0270 -11.9317 -11.9317 -11.5920 -11.5920 -10.9541 -10.9541 -0.7627 -0.7627 3.2680 3.2680 3.5596 3.5596 5.5963 5.5963 6.0832 6.0832 6.1576 6.1576 6.7254 6.7254 7.3090 7.3090 8.1316 8.1316 8.1706 8.1706 12.0557 12.0557 14.6387 14.6387 15.7231 15.7231 21.8274 21.8275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.6124 ( 1938 PWs) bands (ev): -15.0486 -15.0486 -14.9840 -14.9840 -13.2472 -13.2472 -13.0957 -13.0957 -12.0092 -12.0092 -11.8803 -11.8803 -11.6591 -11.6591 -10.9674 -10.9674 -0.8725 -0.8725 3.4929 3.4929 3.9448 3.9448 5.0372 5.0372 5.9777 5.9777 6.1863 6.1863 6.6710 6.6710 7.5836 7.5836 8.0858 8.0858 8.1164 8.1164 12.1972 12.1972 14.5784 14.5784 15.3090 15.3090 22.0474 22.0475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.4593 ( 1946 PWs) bands (ev): -15.0363 -15.0363 -14.9887 -14.9887 -13.2701 -13.2701 -13.0957 -13.0957 -11.9924 -11.9924 -11.8703 -11.8703 -11.7128 -11.7128 -10.9653 -10.9653 -0.7817 -0.7817 3.8809 3.8809 4.2974 4.2974 4.6253 4.6253 5.7316 5.7316 6.0242 6.0242 6.8348 6.8348 7.8578 7.8578 7.8998 7.8998 7.9948 7.9948 12.0892 12.0892 14.4618 14.4618 14.9524 14.9524 22.6656 22.6656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.3062 ( 1949 PWs) bands (ev): -15.0351 -15.0351 -14.9769 -14.9769 -13.3111 -13.3111 -13.0957 -13.0957 -11.9834 -11.9834 -11.9355 -11.9355 -11.6945 -11.6945 -10.9543 -10.9543 -0.5591 -0.5591 4.2531 4.2531 4.5222 4.5222 4.6432 4.6432 5.3350 5.3350 5.5789 5.5789 7.0586 7.0586 7.8902 7.8902 7.9024 7.9024 7.9801 7.9801 11.8379 11.8379 14.2062 14.2062 14.9152 14.9152 23.4212 23.4212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.2041 ( 1946 PWs) bands (ev): -15.0426 -15.0426 -14.9700 -14.9700 -13.2462 -13.2462 -13.1529 -13.1529 -11.9888 -11.9888 -11.9521 -11.9521 -11.6701 -11.6701 -10.9701 -10.9701 -0.5725 -0.5725 4.5032 4.5032 4.8309 4.8309 4.8601 4.8601 4.9910 4.9910 5.0024 5.0024 7.1383 7.1383 7.9615 7.9615 7.9954 7.9954 8.0209 8.0209 11.7280 11.7280 14.0820 14.0820 14.8695 14.8695 24.0840 24.0855 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.3572 ( 1953 PWs) bands (ev): -15.0394 -15.0394 -14.9762 -14.9762 -13.2710 -13.2710 -13.1223 -13.1223 -11.9841 -11.9841 -11.9355 -11.9355 -11.6825 -11.6825 -10.9644 -10.9644 -0.6214 -0.6214 4.1694 4.1694 4.4848 4.4848 4.7606 4.7606 5.4123 5.4123 5.4790 5.4790 7.0444 7.0444 7.9120 7.9120 7.9390 7.9390 8.0259 8.0259 11.8404 11.8404 14.1963 14.1963 14.9312 14.9312 23.4692 23.4692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.5103 ( 1949 PWs) bands (ev): -15.0422 -15.0422 -14.9805 -14.9805 -13.2747 -13.2747 -13.1036 -13.1036 -11.9985 -11.9985 -11.9085 -11.9085 -11.6677 -11.6677 -10.9571 -10.9571 -0.7143 -0.7143 3.6662 3.6662 4.0676 4.0676 4.9713 4.9713 5.8337 5.8337 5.9346 5.9346 6.8196 6.8196 7.6990 7.6990 8.0498 8.0498 8.0827 8.0827 11.9751 11.9751 14.3986 14.3986 15.2613 15.2613 22.5189 22.5189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.6634 ( 1957 PWs) bands (ev): -15.0588 -15.0588 -14.9713 -14.9713 -13.2341 -13.2341 -13.1221 -13.1221 -12.0270 -12.0270 -11.9317 -11.9317 -11.5920 -11.5920 -10.9541 -10.9541 -0.7627 -0.7627 3.2680 3.2680 3.5596 3.5596 5.5963 5.5963 6.0832 6.0832 6.1576 6.1576 6.7254 6.7254 7.3090 7.3090 8.1316 8.1316 8.1706 8.1706 12.0557 12.0557 14.6387 14.6387 15.7231 15.7231 21.8275 21.8280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774-0.4082 ( 1964 PWs) bands (ev): -15.0678 -15.0678 -14.9655 -14.9655 -13.1928 -13.1928 -13.1504 -13.1504 -12.0467 -12.0467 -11.9456 -11.9456 -11.5527 -11.5527 -10.9526 -10.9526 -0.7664 -0.7664 3.0888 3.0888 3.3538 3.3538 6.1381 6.1381 6.1908 6.1908 6.2159 6.2159 6.6582 6.6582 6.9468 6.9468 8.1467 8.1467 8.1725 8.1725 12.1090 12.1090 14.7669 14.7669 15.9461 15.9461 21.5611 21.5612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165-0.1531 ( 1957 PWs) bands (ev): -15.0031 -15.0031 -14.9711 -14.9711 -13.5912 -13.5912 -12.9355 -12.9355 -11.9831 -11.9831 -11.9654 -11.9654 -11.7961 -11.7961 -10.8551 -10.8551 0.2141 0.2141 4.2466 4.2466 4.4098 4.4098 5.2568 5.2568 5.3081 5.3081 5.5999 5.5999 6.1226 6.1226 7.5856 7.5856 7.7606 7.7606 8.0523 8.0523 11.7471 11.7471 14.3516 14.3516 15.2239 15.2239 22.9228 22.9249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165-0.0000 ( 1955 PWs) bands (ev): -14.9939 -14.9939 -14.9730 -14.9730 -13.6413 -13.6413 -12.8958 -12.8958 -11.9848 -11.9848 -11.9647 -11.9647 -11.8377 -11.8377 -10.8368 -10.8368 0.3725 0.3725 4.4658 4.4658 4.5962 4.5962 5.1426 5.1426 5.1766 5.1766 5.6481 5.6481 6.0296 6.0296 7.3636 7.3636 7.6756 7.6756 7.9664 7.9664 11.8928 11.8928 14.4496 14.4496 15.1085 15.1085 22.6237 22.6237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165 0.3062 ( 1944 PWs) bands (ev): -15.0190 -15.0190 -14.9744 -14.9744 -13.4636 -13.4636 -13.0148 -13.0148 -11.9868 -11.9868 -11.9483 -11.9483 -11.7278 -11.7278 -10.8988 -10.8988 -0.1835 -0.1835 3.9918 3.9918 4.2043 4.2043 5.0170 5.0170 5.5250 5.5250 5.8519 5.8519 6.4387 6.4387 7.7802 7.7802 7.9357 7.9357 8.0768 8.0768 11.6690 11.6690 14.2664 14.2664 15.2851 15.2851 22.8734 22.8734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165-0.7655 ( 1945 PWs) bands (ev): -15.0325 -15.0325 -14.9819 -14.9819 -13.3251 -13.3251 -13.0803 -13.0803 -11.9908 -11.9908 -11.9115 -11.9115 -11.6986 -11.6986 -10.9455 -10.9455 -0.5906 -0.5906 3.9488 3.9488 4.2373 4.2373 4.6972 4.6972 5.6873 5.6873 5.8983 5.8983 6.8751 6.8751 7.7834 7.7834 7.9442 7.9442 8.0194 8.0194 11.8917 11.8917 14.3143 14.3143 15.1224 15.1224 22.8959 22.8959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165-0.6124 ( 1954 PWs) bands (ev): -15.0381 -15.0381 -14.9856 -14.9856 -13.2619 -13.2619 -13.1078 -13.1078 -11.9918 -11.9918 -11.8859 -11.8859 -11.7004 -11.7004 -10.9672 -10.9672 -0.7589 -0.7589 3.9736 3.9736 4.3184 4.3184 4.5734 4.5734 5.7880 5.7880 5.8403 5.8403 6.8554 6.8554 7.8681 7.8681 7.8866 7.8866 8.0788 8.0788 12.0283 12.0283 14.3806 14.3806 14.9797 14.9797 22.8798 22.8798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608-0.2041 ( 1952 PWs) bands (ev): -15.0253 -15.0253 -14.9739 -14.9739 -13.4150 -13.4150 -13.0403 -13.0403 -11.9851 -11.9851 -11.9498 -11.9498 -11.7136 -11.7136 -10.9194 -10.9194 -0.3098 -0.3098 4.1321 4.1321 4.3799 4.3799 4.9570 4.9570 5.3742 5.3742 5.5371 5.5371 6.7859 6.7859 7.8132 7.8132 7.9550 7.9550 8.0252 8.0252 11.7315 11.7315 14.2117 14.2117 15.0841 15.0841 23.2872 23.2872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608-0.0510 ( 1945 PWs) bands (ev): -15.0153 -15.0153 -14.9755 -14.9755 -13.4765 -13.4765 -13.0035 -13.0035 -11.9837 -11.9837 -11.9501 -11.9501 -11.7461 -11.7461 -10.8989 -10.8989 -0.1548 -0.1548 4.2812 4.2812 4.4841 4.4841 4.8194 4.8194 5.2715 5.2715 5.6708 5.6708 6.6486 6.6486 7.6411 7.6411 7.8876 7.8876 8.0666 8.0666 11.7761 11.7761 14.2254 14.2254 15.0462 15.0462 23.0552 23.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608 0.1021 ( 1944 PWs) bands (ev): -15.0190 -15.0190 -14.9744 -14.9744 -13.4636 -13.4636 -13.0148 -13.0148 -11.9868 -11.9868 -11.9483 -11.9483 -11.7278 -11.7278 -10.8988 -10.8988 -0.1835 -0.1835 3.9918 3.9918 4.2043 4.2043 5.0170 5.0170 5.5250 5.5250 5.8519 5.8519 6.4387 6.4387 7.7802 7.7802 7.9357 7.9357 8.0768 8.0768 11.6690 11.6690 14.2664 14.2664 15.2851 15.2851 22.8734 22.8734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608 0.2552 ( 1957 PWs) bands (ev): -15.0353 -15.0353 -14.9706 -14.9706 -13.3807 -13.3807 -13.0637 -13.0637 -11.9986 -11.9986 -11.9485 -11.9485 -11.6668 -11.6668 -10.9191 -10.9191 -0.3812 -0.3812 3.6317 3.6317 3.8818 3.8818 5.3527 5.3527 5.7869 5.7869 5.8698 5.8698 6.4415 6.4415 7.9394 7.9394 8.0254 8.0254 8.0654 8.0654 11.6230 11.6230 14.3741 14.3741 15.5333 15.5333 22.5613 22.5613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608-0.8165 ( 1944 PWs) bands (ev): -15.0458 -15.0458 -14.9760 -14.9760 -13.2868 -13.2868 -13.0999 -13.0999 -12.0091 -12.0091 -11.9210 -11.9210 -11.6413 -11.6413 -10.9470 -10.9470 -0.6679 -0.6679 3.5392 3.5392 3.7940 3.7940 5.1508 5.1508 5.9844 5.9844 6.0826 6.0826 6.6933 6.6933 7.6038 7.6038 8.0633 8.0633 8.1542 8.1542 11.9117 11.9117 14.4771 14.4771 15.5059 15.5059 22.3013 22.3014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608-0.6634 ( 1943 PWs) bands (ev): -15.0440 -15.0440 -14.9873 -14.9873 -13.2551 -13.2551 -13.0935 -13.0935 -12.0080 -12.0080 -11.8612 -11.8612 -11.6812 -11.6812 -10.9680 -10.9680 -0.8667 -0.8667 3.6676 3.6676 4.0247 4.0247 4.7488 4.7488 6.0549 6.0549 6.1418 6.1418 6.6289 6.6289 7.6640 7.6640 7.9919 7.9919 8.2107 8.2107 12.1652 12.1652 14.5369 14.5369 15.2453 15.2453 22.2268 22.2268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608-0.5103 ( 1930 PWs) bands (ev): -15.0366 -15.0366 -14.9915 -14.9915 -13.2701 -13.2701 -13.0880 -13.0880 -12.0005 -12.0005 -11.8425 -11.8425 -11.7194 -11.7194 -10.9660 -10.9660 -0.8328 -0.8328 3.8603 3.8603 4.2843 4.2843 4.4243 4.4243 5.9292 5.9292 6.1355 6.1355 6.6917 6.6917 7.7882 7.7882 7.9005 7.9005 8.1282 8.1282 12.1410 12.1410 14.5115 14.5115 15.0611 15.0611 22.4635 22.4635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608-0.3572 ( 1945 PWs) bands (ev): -15.0325 -15.0325 -14.9819 -14.9819 -13.3251 -13.3251 -13.0803 -13.0803 -11.9908 -11.9908 -11.9115 -11.9115 -11.6986 -11.6986 -10.9455 -10.9455 -0.5906 -0.5906 3.9488 3.9488 4.2373 4.2373 4.6972 4.6972 5.6873 5.6873 5.8983 5.8983 6.8751 6.8751 7.7834 7.7834 7.9442 7.9442 8.0194 8.0194 11.8917 11.8917 14.3143 14.3143 15.1224 15.1224 22.8959 22.8959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6495 0.1531 ( 1953 PWs) bands (ev): -15.0394 -15.0394 -14.9762 -14.9762 -13.2710 -13.2710 -13.1223 -13.1223 -11.9841 -11.9841 -11.9355 -11.9355 -11.6825 -11.6825 -10.9644 -10.9644 -0.6214 -0.6214 4.1694 4.1694 4.4848 4.4848 4.7606 4.7606 5.4123 5.4123 5.4790 5.4790 7.0444 7.0444 7.9120 7.9120 7.9390 7.9390 8.0259 8.0259 11.8404 11.8404 14.1963 14.1963 14.9312 14.9312 23.4692 23.4692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6495 0.3062 ( 1949 PWs) bands (ev): -15.0351 -15.0351 -14.9769 -14.9769 -13.3111 -13.3111 -13.0957 -13.0957 -11.9834 -11.9834 -11.9355 -11.9355 -11.6945 -11.6945 -10.9543 -10.9543 -0.5591 -0.5591 4.2531 4.2531 4.5222 4.5222 4.6432 4.6432 5.3350 5.3350 5.5789 5.5789 7.0586 7.0586 7.8902 7.8902 7.9024 7.9024 7.9801 7.9801 11.8379 11.8379 14.2062 14.2062 14.9152 14.9152 23.4212 23.4212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6495 0.4593 ( 1945 PWs) bands (ev): -15.0325 -15.0325 -14.9819 -14.9819 -13.3251 -13.3251 -13.0803 -13.0803 -11.9908 -11.9908 -11.9115 -11.9115 -11.6986 -11.6986 -10.9455 -10.9455 -0.5906 -0.5906 3.9488 3.9488 4.2373 4.2373 4.6972 4.6972 5.6873 5.6873 5.8983 5.8983 6.8751 6.8751 7.7834 7.7834 7.9442 7.9442 8.0194 8.0194 11.8917 11.8917 14.3143 14.3143 15.1224 15.1224 22.8959 22.8959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6495 0.6124 ( 1944 PWs) bands (ev): -15.0458 -15.0458 -14.9760 -14.9760 -13.2868 -13.2868 -13.0999 -13.0999 -12.0091 -12.0091 -11.9210 -11.9210 -11.6413 -11.6413 -10.9470 -10.9470 -0.6679 -0.6679 3.5392 3.5392 3.7940 3.7940 5.1508 5.1508 5.9844 5.9844 6.0826 6.0826 6.6933 6.6933 7.6038 7.6038 8.0633 8.0633 8.1542 8.1542 11.9117 11.9117 14.4771 14.4771 15.5059 15.5059 22.3013 22.3013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6495-0.4593 ( 1957 PWs) bands (ev): -15.0588 -15.0588 -14.9713 -14.9713 -13.2341 -13.2341 -13.1221 -13.1221 -12.0270 -12.0270 -11.9317 -11.9317 -11.5920 -11.5920 -10.9541 -10.9541 -0.7627 -0.7627 3.2680 3.2680 3.5596 3.5596 5.5963 5.5963 6.0832 6.0832 6.1576 6.1576 6.7254 6.7254 7.3090 7.3090 8.1316 8.1316 8.1706 8.1706 12.0557 12.0557 14.6387 14.6387 15.7231 15.7231 21.8274 21.8274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6495-0.3062 ( 1950 PWs) bands (ev): -15.0572 -15.0572 -14.9770 -14.9770 -13.2332 -13.2332 -13.1070 -13.1070 -12.0243 -12.0243 -11.9070 -11.9070 -11.6101 -11.6101 -10.9634 -10.9634 -0.8563 -0.8563 3.3682 3.3682 3.6359 3.6359 5.3018 5.3018 6.1513 6.1513 6.2291 6.2291 6.7076 6.7076 7.3168 7.3168 8.0928 8.0928 8.2374 8.2374 12.1743 12.1743 14.6479 14.6479 15.5941 15.5941 21.8344 21.8345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6495-0.1531 ( 1943 PWs) bands (ev): -15.0440 -15.0440 -14.9873 -14.9873 -13.2551 -13.2551 -13.0935 -13.0935 -12.0080 -12.0080 -11.8612 -11.8612 -11.6812 -11.6812 -10.9680 -10.9680 -0.8667 -0.8667 3.6676 3.6676 4.0247 4.0247 4.7488 4.7488 6.0549 6.0549 6.1418 6.1418 6.6289 6.6289 7.6640 7.6640 7.9919 7.9919 8.2107 8.2107 12.1652 12.1652 14.5369 14.5369 15.2453 15.2453 22.2268 22.2268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6495 0.0000 ( 1954 PWs) bands (ev): -15.0381 -15.0381 -14.9856 -14.9856 -13.2619 -13.2619 -13.1078 -13.1078 -11.9918 -11.9918 -11.8859 -11.8859 -11.7004 -11.7004 -10.9672 -10.9672 -0.7589 -0.7589 3.9736 3.9736 4.3184 4.3184 4.5734 4.5734 5.7880 5.7880 5.8403 5.8403 6.8554 6.8554 7.8681 7.8681 7.8866 7.8866 8.0788 8.0788 12.0283 12.0283 14.3806 14.3806 14.9797 14.9797 22.8798 22.8798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7217 0.1021 ( 1949 PWs) bands (ev): -15.0422 -15.0422 -14.9805 -14.9805 -13.2747 -13.2747 -13.1036 -13.1036 -11.9985 -11.9985 -11.9085 -11.9085 -11.6677 -11.6677 -10.9571 -10.9571 -0.7143 -0.7143 3.6662 3.6662 4.0676 4.0676 4.9713 4.9713 5.8337 5.8337 5.9346 5.9346 6.8196 6.8196 7.6990 7.6990 8.0498 8.0498 8.0827 8.0827 11.9751 11.9751 14.3986 14.3986 15.2613 15.2613 22.5189 22.5189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7217 0.2552 ( 1945 PWs) bands (ev): -15.0325 -15.0325 -14.9819 -14.9819 -13.3251 -13.3251 -13.0803 -13.0803 -11.9908 -11.9908 -11.9115 -11.9115 -11.6986 -11.6986 -10.9455 -10.9455 -0.5906 -0.5906 3.9488 3.9488 4.2373 4.2373 4.6972 4.6972 5.6873 5.6873 5.8983 5.8983 6.8751 6.8751 7.7834 7.7834 7.9442 7.9442 8.0194 8.0194 11.8917 11.8917 14.3143 14.3143 15.1224 15.1224 22.8959 22.8959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7217 0.4082 ( 1947 PWs) bands (ev): -15.0252 -15.0252 -14.9861 -14.9861 -13.3517 -13.3517 -13.0629 -13.0629 -11.9862 -11.9862 -11.9033 -11.9033 -11.7257 -11.7257 -10.9391 -10.9391 -0.5455 -0.5455 4.1314 4.1314 4.4192 4.4192 4.4451 4.4451 5.5578 5.5578 5.9879 5.9879 6.9377 6.9377 7.7878 7.7878 7.8085 7.8085 7.9570 7.9570 11.9286 11.9286 14.3135 14.3135 14.9997 14.9997 22.9028 22.9028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7217-0.3572 ( 1943 PWs) bands (ev): -15.0440 -15.0440 -14.9873 -14.9873 -13.2551 -13.2551 -13.0935 -13.0935 -12.0080 -12.0080 -11.8612 -11.8612 -11.6812 -11.6812 -10.9680 -10.9680 -0.8667 -0.8667 3.6676 3.6676 4.0247 4.0247 4.7488 4.7488 6.0549 6.0549 6.1418 6.1418 6.6289 6.6289 7.6640 7.6640 7.9919 7.9919 8.2107 8.2107 12.1652 12.1652 14.5369 14.5369 15.2453 15.2453 22.2268 22.2268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7217-0.2041 ( 1964 PWs) bands (ev): -15.0422 -15.0422 -14.9931 -14.9931 -13.2553 -13.2553 -13.0820 -13.0820 -12.0126 -12.0126 -11.8108 -11.8108 -11.7148 -11.7148 -10.9741 -10.9741 -0.9394 -0.9394 3.7610 3.7610 4.2193 4.2193 4.3671 4.3671 6.1410 6.1410 6.2387 6.2387 6.4440 6.4440 7.8354 7.8354 7.8557 7.8557 8.3004 8.3004 12.2405 12.2405 14.5878 14.5878 15.2169 15.2169 22.1224 22.1224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5774 0.0510 ( 1946 PWs) bands (ev): -15.0363 -15.0363 -14.9887 -14.9887 -13.2701 -13.2701 -13.0957 -13.0957 -11.9924 -11.9924 -11.8703 -11.8703 -11.7128 -11.7128 -10.9653 -10.9653 -0.7817 -0.7817 3.8809 3.8809 4.2974 4.2974 4.6253 4.6253 5.7316 5.7316 6.0242 6.0242 6.8348 6.8348 7.8578 7.8578 7.8998 7.8998 7.9948 7.9948 12.0892 12.0892 14.4618 14.4618 14.9524 14.9524 22.6656 22.6656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5774 0.2041 ( 1954 PWs) bands (ev): -15.0381 -15.0381 -14.9856 -14.9856 -13.2619 -13.2619 -13.1078 -13.1078 -11.9918 -11.9918 -11.8859 -11.8859 -11.7004 -11.7004 -10.9672 -10.9672 -0.7589 -0.7589 3.9736 3.9736 4.3184 4.3184 4.5734 4.5734 5.7880 5.7880 5.8403 5.8403 6.8554 6.8554 7.8681 7.8681 7.8866 7.8866 8.0788 8.0788 12.0283 12.0283 14.3806 14.3806 14.9797 14.9797 22.8798 22.8798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5774 0.5103 ( 1930 PWs) bands (ev): -15.0366 -15.0366 -14.9915 -14.9915 -13.2701 -13.2701 -13.0880 -13.0880 -12.0005 -12.0005 -11.8425 -11.8425 -11.7194 -11.7194 -10.9660 -10.9660 -0.8328 -0.8328 3.8603 3.8603 4.2843 4.2843 4.4243 4.4243 5.9292 5.9292 6.1355 6.1355 6.6917 6.6917 7.7882 7.7882 7.9005 7.9005 8.1282 8.1282 12.1410 12.1410 14.5115 14.5115 15.0611 15.0611 22.4635 22.4635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5774-0.5613 ( 1943 PWs) bands (ev): -15.0440 -15.0440 -14.9873 -14.9873 -13.2551 -13.2551 -13.0935 -13.0935 -12.0080 -12.0080 -11.8612 -11.8612 -11.6812 -11.6812 -10.9680 -10.9680 -0.8667 -0.8667 3.6676 3.6676 4.0247 4.0247 4.7488 4.7488 6.0549 6.0549 6.1418 6.1418 6.6289 6.6289 7.6640 7.6640 7.9919 7.9919 8.2107 8.2107 12.1652 12.1652 14.5369 14.5369 15.2453 15.2453 22.2268 22.2268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5774-0.4082 ( 1938 PWs) bands (ev): -15.0486 -15.0486 -14.9840 -14.9840 -13.2472 -13.2472 -13.0957 -13.0957 -12.0092 -12.0092 -11.8803 -11.8803 -11.6591 -11.6591 -10.9674 -10.9674 -0.8725 -0.8725 3.4929 3.4929 3.9448 3.9448 5.0372 5.0372 5.9777 5.9777 6.1863 6.1863 6.6710 6.6710 7.5836 7.5836 8.0858 8.0858 8.1164 8.1164 12.1972 12.1972 14.5784 14.5784 15.3090 15.3090 22.0474 22.0474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4098 ev ! total energy = -301.03426020 Ry Harris-Foulkes estimate = -301.03426020 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -69.83468157 Ry hartree contribution = 61.80941868 Ry xc contribution = -61.03195685 Ry ewald contribution = -231.97704045 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BiF3.save init_run : 0.92s CPU 1.01s WALL ( 1 calls) electrons : 29.48s CPU 30.31s WALL ( 1 calls) Called by init_run: wfcinit : 0.76s CPU 0.81s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 24.77s CPU 25.47s WALL ( 10 calls) sum_band : 4.33s CPU 4.44s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.04s WALL ( 11 calls) newd : 0.30s CPU 0.31s WALL ( 11 calls) mix_rho : 0.03s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 1365 calls) cegterg : 24.08s CPU 24.63s WALL ( 650 calls) Called by sum_band: sum_band:bec : 0.80s CPU 0.80s WALL ( 650 calls) addusdens : 0.19s CPU 0.20s WALL ( 10 calls) Called by *egterg: h_psi : 14.50s CPU 14.85s WALL ( 2244 calls) s_psi : 0.58s CPU 0.59s WALL ( 2244 calls) g_psi : 0.05s CPU 0.03s WALL ( 1529 calls) cdiaghg : 7.88s CPU 8.01s WALL ( 2179 calls) cegterg:over : 0.58s CPU 0.63s WALL ( 1529 calls) cegterg:upda : 0.41s CPU 0.41s WALL ( 1529 calls) cegterg:last : 0.22s CPU 0.23s WALL ( 650 calls) cdiaghg:chol : 0.44s CPU 0.42s WALL ( 2179 calls) cdiaghg:inve : 0.17s CPU 0.19s WALL ( 2179 calls) cdiaghg:para : 0.38s CPU 0.47s WALL ( 4358 calls) Called by h_psi: h_psi:vloc : 12.93s CPU 13.31s WALL ( 2244 calls) h_psi:vnl : 1.55s CPU 1.52s WALL ( 2244 calls) add_vuspsi : 0.82s CPU 0.75s WALL ( 2244 calls) General routines calbec : 1.00s CPU 1.03s WALL ( 2894 calls) fft : 0.10s CPU 0.09s WALL ( 325 calls) ffts : 0.00s CPU 0.01s WALL ( 84 calls) fftw : 14.33s CPU 14.66s WALL ( 342576 calls) interpolate : 0.03s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 6.91s CPU 7.42s WALL ( 342985 calls) PWSCF : 33.43s CPU 36.00s WALL This run was terminated on: 14:24:42 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=