Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 4:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized file Ga.rel-pbe-dnl-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 73 22 6 2501 396 66 Max 74 23 7 2505 413 69 Sum 2653 793 241 90129 14553 2445 bravais-lattice index = 14 lattice parameter (alat) = 7.7181 a.u. unit-cell volume = 325.1008 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 7.718111 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 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 Fe 8.00 55.84500 Fe( 1.00) V 13.00 50.94150 V( 1.00) Ga 13.00 69.72300 Ga( 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: 90129 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 14553 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 108, 50) NL pseudopotentials 0.11 Mb ( 54, 136) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2505) G-vector shells 0.00 Mb ( 597) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 108, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.21 Mb ( 136, 2, 50) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 41.99531, renormalised to 42.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 59.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.39E-04, avg # of iterations = 2.1 total cpu time spent up to now is 13.2 secs total energy = -439.01536309 Ry Harris-Foulkes estimate = -439.17979889 Ry estimated scf accuracy < 0.24418080 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-04, avg # of iterations = 4.5 total cpu time spent up to now is 20.6 secs total energy = -438.78378818 Ry Harris-Foulkes estimate = -439.22809957 Ry estimated scf accuracy < 1.64238126 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-04, avg # of iterations = 4.2 total cpu time spent up to now is 27.2 secs total energy = -438.89012477 Ry Harris-Foulkes estimate = -439.35348457 Ry estimated scf accuracy < 3.50761049 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-04, avg # of iterations = 4.3 total cpu time spent up to now is 32.9 secs total energy = -439.09979039 Ry Harris-Foulkes estimate = -439.12036752 Ry estimated scf accuracy < 0.06707655 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 2.7 total cpu time spent up to now is 37.4 secs total energy = -439.10515502 Ry Harris-Foulkes estimate = -439.10800211 Ry estimated scf accuracy < 0.01613081 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-05, avg # of iterations = 4.2 total cpu time spent up to now is 42.4 secs total energy = -439.10734717 Ry Harris-Foulkes estimate = -439.10737363 Ry estimated scf accuracy < 0.00019697 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-07, avg # of iterations = 5.0 total cpu time spent up to now is 50.0 secs total energy = -439.10749677 Ry Harris-Foulkes estimate = -439.10766619 Ry estimated scf accuracy < 0.00062938 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-07, avg # of iterations = 3.8 total cpu time spent up to now is 55.6 secs total energy = -439.10759023 Ry Harris-Foulkes estimate = -439.10759868 Ry estimated scf accuracy < 0.00004876 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 1.1 total cpu time spent up to now is 59.0 secs total energy = -439.10758794 Ry Harris-Foulkes estimate = -439.10759187 Ry estimated scf accuracy < 0.00001604 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-08, avg # of iterations = 3.4 total cpu time spent up to now is 64.0 secs total energy = -439.10759151 Ry Harris-Foulkes estimate = -439.10759169 Ry estimated scf accuracy < 0.00000160 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-09, avg # of iterations = 1.4 total cpu time spent up to now is 67.6 secs total energy = -439.10759148 Ry Harris-Foulkes estimate = -439.10759156 Ry estimated scf accuracy < 0.00000066 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 1.8 total cpu time spent up to now is 71.3 secs total energy = -439.10759148 Ry Harris-Foulkes estimate = -439.10759151 Ry estimated scf accuracy < 0.00000022 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-10, avg # of iterations = 3.9 total cpu time spent up to now is 76.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1837 PWs) bands (ev): -49.4676 -49.4676 -23.8502 -23.8502 -23.0198 -23.0198 -23.0198 -23.0198 0.5380 0.5380 0.5380 0.5380 0.9808 0.9808 0.9966 0.9966 0.9966 0.9966 4.9864 4.9864 12.0420 12.0420 12.0553 12.0553 12.0553 12.0553 12.0570 12.0570 12.0570 12.0570 13.5159 13.5159 13.5159 13.5159 13.5285 13.5285 15.3686 15.3686 15.3686 15.3686 15.4317 15.4317 15.5221 15.5221 15.5221 15.5221 16.4243 16.4243 16.4243 16.4243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0024 0.0024 0.0024 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 0.1531 ( 1841 PWs) bands (ev): -49.4675 -49.4675 -23.8506 -23.8506 -23.0208 -23.0208 -23.0199 -23.0199 0.5395 0.5395 0.5400 0.5400 0.9822 0.9822 0.9977 0.9977 1.0002 1.0002 5.2047 5.2047 11.8001 11.8001 11.8084 11.8084 11.8656 11.8656 12.4229 12.4229 12.4238 12.4238 13.4705 13.4705 13.4771 13.4771 13.4809 13.4809 14.9967 14.9967 15.0970 15.0970 15.1165 15.1165 15.7273 15.7273 15.7427 15.7427 16.3719 16.3719 16.3778 16.3778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1847 PWs) bands (ev): -49.4673 -49.4673 -23.8517 -23.8517 -23.0230 -23.0230 -23.0201 -23.0201 0.5427 0.5427 0.5449 0.5449 0.9853 0.9853 1.0003 1.0003 1.0094 1.0094 5.8328 5.8328 11.2476 11.2476 11.6983 11.6983 11.7069 11.7069 12.8016 12.8016 12.8036 12.8036 13.1812 13.1812 13.3989 13.3989 13.4180 13.4180 14.5269 14.5269 14.7268 14.7268 14.7291 14.7291 15.8576 15.8576 15.8693 15.8693 16.3231 16.3231 16.3356 16.3356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1838 PWs) bands (ev): -49.4670 -49.4670 -23.8527 -23.8527 -23.0253 -23.0253 -23.0204 -23.0204 0.5461 0.5461 0.5499 0.5499 0.9886 0.9886 1.0034 1.0034 1.0186 1.0186 6.7597 6.7597 10.1177 10.1177 11.6998 11.6998 11.7090 11.7090 12.9686 12.9686 12.9943 12.9943 13.0301 13.0301 13.4648 13.4648 13.5121 13.5121 14.3227 14.3227 14.3881 14.3881 14.4339 14.4339 15.8457 15.8457 15.8619 15.8619 16.3769 16.3769 16.3776 16.3776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1850 PWs) bands (ev): -49.4669 -49.4669 -23.8532 -23.8532 -23.0262 -23.0262 -23.0205 -23.0205 0.5473 0.5473 0.5519 0.5519 0.9897 0.9897 1.0046 1.0046 1.0223 1.0223 7.4440 7.4440 9.3036 9.3036 11.7168 11.7168 11.7261 11.7261 12.9921 12.9921 13.0203 13.0203 13.0751 13.0751 13.5499 13.5499 13.6074 13.6074 14.1786 14.1786 14.2367 14.2367 14.3657 14.3657 15.8244 15.8244 15.8419 15.8419 16.4081 16.4081 16.4162 16.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1841 PWs) bands (ev): -49.4675 -49.4675 -23.8506 -23.8506 -23.0208 -23.0208 -23.0199 -23.0199 0.5395 0.5395 0.5400 0.5400 0.9822 0.9822 0.9977 0.9977 1.0002 1.0002 5.2047 5.2047 11.8001 11.8001 11.8084 11.8084 11.8656 11.8656 12.4229 12.4229 12.4238 12.4238 13.4705 13.4705 13.4771 13.4771 13.4809 13.4809 14.9967 14.9967 15.0970 15.0970 15.1165 15.1165 15.7273 15.7273 15.7427 15.7427 16.3719 16.3719 16.3778 16.3778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1840 PWs) bands (ev): -49.4675 -49.4675 -23.8508 -23.8508 -23.0209 -23.0209 -23.0201 -23.0201 0.5388 0.5388 0.5416 0.5416 0.9823 0.9823 0.9993 0.9993 1.0001 1.0001 5.2763 5.2763 11.3874 11.3874 12.1643 12.1643 12.1702 12.1702 12.1746 12.1746 12.4726 12.4726 13.2663 13.2663 13.5669 13.5669 13.5759 13.5759 14.9645 14.9645 15.0755 15.0755 15.1220 15.1220 15.5155 15.5155 15.8484 15.8484 16.2901 16.2901 16.4008 16.4008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1824 PWs) bands (ev): -49.4673 -49.4673 -23.8516 -23.8516 -23.0226 -23.0226 -23.0204 -23.0204 0.5410 0.5410 0.5456 0.5456 0.9843 0.9843 1.0016 1.0016 1.0069 1.0069 5.7634 5.7634 11.0126 11.0126 12.0284 12.0284 12.0391 12.0391 12.5904 12.5904 12.7966 12.7966 12.9705 12.9705 13.5108 13.5108 13.6021 13.6021 14.5977 14.5977 14.7303 14.7303 14.8258 14.8258 15.6016 15.6016 16.0031 16.0031 16.1716 16.1716 16.3462 16.3462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1840 PWs) bands (ev): -49.4671 -49.4671 -23.8526 -23.8526 -23.0247 -23.0247 -23.0207 -23.0207 0.5445 0.5445 0.5492 0.5492 0.9873 0.9873 1.0038 1.0038 1.0151 1.0151 6.5844 6.5844 10.4407 10.4407 11.6235 11.6235 11.9705 11.9705 12.8139 12.8139 12.8722 12.8722 13.0978 13.0978 13.4115 13.4115 13.6662 13.6662 14.2672 14.2672 14.3552 14.3552 14.6673 14.6673 15.7002 15.7002 16.0049 16.0049 16.1877 16.1877 16.3337 16.3337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1823 PWs) bands (ev): -49.4669 -49.4669 -23.8533 -23.8533 -23.0259 -23.0259 -23.0210 -23.0210 0.5474 0.5474 0.5514 0.5514 0.9899 0.9899 1.0052 1.0052 1.0203 1.0203 7.4261 7.4261 9.5840 9.5840 11.5027 11.5027 11.8789 11.8789 12.8595 12.8595 12.9639 12.9639 13.1132 13.1132 13.6396 13.6396 13.7147 13.7147 14.1132 14.1132 14.1795 14.1795 14.4748 14.4748 15.7958 15.7958 15.8915 15.8915 16.3056 16.3056 16.3361 16.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1823 PWs) bands (ev): -49.4669 -49.4669 -23.8531 -23.8531 -23.0256 -23.0256 -23.0210 -23.0210 0.5471 0.5471 0.5509 0.5509 0.9898 0.9898 1.0047 1.0047 1.0193 1.0193 7.1923 7.1923 9.8542 9.8542 11.6169 11.6169 11.7257 11.7257 12.7981 12.7981 13.0007 13.0007 13.1117 13.1117 13.5396 13.5396 13.7657 13.7657 14.1079 14.1079 14.2586 14.2586 14.4659 14.4659 15.7688 15.7688 15.9343 15.9343 16.2283 16.2283 16.4209 16.4209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1842 PWs) bands (ev): -49.4671 -49.4671 -23.8523 -23.8523 -23.0240 -23.0240 -23.0206 -23.0206 0.5440 0.5440 0.5477 0.5477 0.9871 0.9871 1.0024 1.0024 1.0129 1.0129 6.2843 6.2843 10.8053 10.8053 11.5971 11.5971 11.9505 11.9505 12.6715 12.6715 13.0122 13.0122 13.0676 13.0676 13.2428 13.2428 13.6877 13.6877 14.3091 14.3091 14.5579 14.5579 14.6016 14.6016 15.6558 15.6558 16.1000 16.1000 16.2071 16.2071 16.3450 16.3450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1839 PWs) bands (ev): -49.4674 -49.4674 -23.8513 -23.8513 -23.0220 -23.0220 -23.0202 -23.0202 0.5408 0.5408 0.5435 0.5435 0.9840 0.9840 0.9996 0.9996 1.0051 1.0051 5.5585 5.5585 11.4018 11.4018 11.6061 11.6061 12.2418 12.2418 12.3834 12.3834 12.7739 12.7739 13.2373 13.2373 13.3107 13.3107 13.6100 13.6100 14.7296 14.7296 14.8153 14.8153 14.8746 14.8746 15.5893 15.5893 16.0586 16.0586 16.2786 16.2786 16.3223 16.3223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1847 PWs) bands (ev): -49.4673 -49.4673 -23.8517 -23.8517 -23.0230 -23.0230 -23.0201 -23.0201 0.5427 0.5427 0.5449 0.5449 0.9853 0.9853 1.0003 1.0003 1.0094 1.0094 5.8328 5.8328 11.2476 11.2476 11.6983 11.6983 11.7069 11.7069 12.8016 12.8016 12.8036 12.8036 13.1812 13.1812 13.3989 13.3989 13.4180 13.4180 14.5269 14.5269 14.7268 14.7268 14.7291 14.7291 15.8576 15.8576 15.8693 15.8693 16.3231 16.3231 16.3356 16.3356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1824 PWs) bands (ev): -49.4673 -49.4673 -23.8516 -23.8516 -23.0226 -23.0226 -23.0204 -23.0204 0.5410 0.5410 0.5456 0.5456 0.9843 0.9843 1.0016 1.0016 1.0069 1.0069 5.7634 5.7634 11.0126 11.0126 12.0284 12.0284 12.0391 12.0391 12.5904 12.5904 12.7966 12.7966 12.9705 12.9705 13.5108 13.5108 13.6021 13.6021 14.5977 14.5977 14.7303 14.7303 14.8258 14.8258 15.6016 15.6016 16.0031 16.0031 16.1716 16.1716 16.3462 16.3462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1828 PWs) bands (ev): -49.4672 -49.4672 -23.8521 -23.8521 -23.0234 -23.0234 -23.0208 -23.0208 0.5402 0.5402 0.5478 0.5478 0.9835 0.9835 1.0046 1.0046 1.0082 1.0082 6.0896 6.0896 10.5808 10.5808 12.4825 12.4825 12.4848 12.4848 12.4953 12.4953 12.5932 12.5932 12.7308 12.7308 13.7302 13.7302 13.7390 13.7390 14.4966 14.4966 14.5428 14.5428 14.8030 14.8030 15.5007 15.5007 15.9225 15.9225 15.9278 15.9278 16.3311 16.3311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1825 PWs) bands (ev): -49.4670 -49.4670 -23.8529 -23.8529 -23.0248 -23.0248 -23.0212 -23.0212 0.5420 0.5420 0.5500 0.5500 0.9848 0.9848 1.0053 1.0053 1.0140 1.0140 6.7416 6.7416 10.2657 10.2657 11.9417 11.9417 12.4525 12.4525 12.6082 12.6082 12.8295 12.8295 13.0223 13.0223 13.5996 13.5996 13.8185 13.8185 14.2237 14.2237 14.2831 14.2831 14.8200 14.8200 15.5629 15.5629 15.8208 15.8208 15.9607 15.9607 16.2566 16.2566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1821 PWs) bands (ev): -49.4668 -49.4668 -23.8535 -23.8535 -23.0257 -23.0257 -23.0219 -23.0219 0.5455 0.5455 0.5508 0.5508 0.9880 0.9880 1.0058 1.0058 1.0176 1.0176 7.4864 7.4864 10.0179 10.0179 11.2531 11.2531 12.3231 12.3231 12.5825 12.5825 12.9265 12.9265 13.3592 13.3592 13.4764 13.4764 13.8191 13.8191 14.0780 14.0780 14.1801 14.1801 14.7048 14.7048 15.6711 15.6711 15.9067 15.9067 16.1377 16.1377 16.1678 16.1678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1820 PWs) bands (ev): -49.4668 -49.4668 -23.8536 -23.8536 -23.0256 -23.0256 -23.0221 -23.0221 0.5479 0.5479 0.5502 0.5502 0.9902 0.9902 1.0058 1.0058 1.0177 1.0177 7.6522 7.6522 10.0616 10.0616 11.0239 11.0239 12.0271 12.0271 12.5213 12.5213 12.9295 12.9295 13.4053 13.4053 13.7274 13.7274 13.8280 13.8280 14.0074 14.0074 14.1727 14.1727 14.4540 14.4540 15.8145 15.8145 15.8516 15.8516 16.0333 16.0333 16.4701 16.4701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1829 PWs) bands (ev): -49.4669 -49.4669 -23.8531 -23.8531 -23.0249 -23.0249 -23.0216 -23.0216 0.5462 0.5462 0.5499 0.5499 0.9895 0.9895 1.0047 1.0047 1.0158 1.0158 7.0067 7.0067 10.4543 10.4543 11.4634 11.4634 11.7291 11.7291 12.5332 12.5332 12.9948 12.9948 13.2782 13.2782 13.5011 13.5011 13.7978 13.7978 14.0971 14.0971 14.3022 14.3022 14.4695 14.4695 15.7048 15.7048 16.0320 16.0320 16.0737 16.0737 16.4450 16.4450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1842 PWs) bands (ev): -49.4671 -49.4671 -23.8523 -23.8523 -23.0240 -23.0240 -23.0206 -23.0206 0.5440 0.5440 0.5477 0.5477 0.9871 0.9871 1.0024 1.0024 1.0129 1.0129 6.2843 6.2843 10.8053 10.8053 11.5971 11.5971 11.9505 11.9505 12.6715 12.6715 13.0122 13.0122 13.0676 13.0676 13.2428 13.2428 13.6877 13.6877 14.3091 14.3091 14.5579 14.5579 14.6016 14.6016 15.6558 15.6558 16.1000 16.1000 16.2071 16.2071 16.3450 16.3450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1838 PWs) bands (ev): -49.4670 -49.4670 -23.8527 -23.8527 -23.0253 -23.0253 -23.0204 -23.0204 0.5461 0.5461 0.5499 0.5499 0.9886 0.9886 1.0034 1.0034 1.0186 1.0186 6.7597 6.7597 10.1177 10.1177 11.6998 11.6998 11.7090 11.7090 12.9686 12.9686 12.9943 12.9943 13.0301 13.0301 13.4648 13.4648 13.5121 13.5121 14.3227 14.3227 14.3881 14.3881 14.4339 14.4339 15.8457 15.8457 15.8619 15.8619 16.3769 16.3769 16.3776 16.3776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1840 PWs) bands (ev): -49.4671 -49.4671 -23.8526 -23.8526 -23.0247 -23.0247 -23.0207 -23.0207 0.5445 0.5445 0.5492 0.5492 0.9873 0.9873 1.0038 1.0038 1.0151 1.0151 6.5844 6.5844 10.4407 10.4407 11.6235 11.6235 11.9705 11.9705 12.8139 12.8139 12.8722 12.8722 13.0978 13.0978 13.4115 13.4115 13.6662 13.6662 14.2672 14.2672 14.3552 14.3552 14.6673 14.6673 15.7002 15.7002 16.0049 16.0049 16.1877 16.1877 16.3337 16.3337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1825 PWs) bands (ev): -49.4670 -49.4670 -23.8529 -23.8529 -23.0248 -23.0248 -23.0212 -23.0212 0.5420 0.5420 0.5500 0.5500 0.9848 0.9848 1.0053 1.0053 1.0140 1.0140 6.7416 6.7416 10.2657 10.2657 11.9417 11.9417 12.4525 12.4525 12.6082 12.6082 12.8295 12.8295 13.0223 13.0223 13.5996 13.5996 13.8185 13.8185 14.2237 14.2237 14.2831 14.2831 14.8200 14.8200 15.5629 15.5629 15.8208 15.8208 15.9607 15.9607 16.2566 16.2566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1808 PWs) bands (ev): -49.4668 -49.4668 -23.8534 -23.8534 -23.0258 -23.0258 -23.0214 -23.0214 0.5408 0.5408 0.5508 0.5508 0.9834 0.9834 1.0041 1.0041 1.0180 1.0180 7.1739 7.1739 9.9880 9.9880 11.9568 11.9568 12.5946 12.5946 12.8949 12.8949 12.8950 12.8950 12.9174 12.9174 13.7319 13.7319 13.7495 13.7495 14.2945 14.2945 14.3385 14.3385 14.8624 14.8624 15.4539 15.4539 15.4862 15.4862 15.8294 15.8294 16.1784 16.1784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1812 PWs) bands (ev): -49.4667 -49.4667 -23.8538 -23.8538 -23.0263 -23.0263 -23.0219 -23.0219 0.5423 0.5423 0.5507 0.5507 0.9847 0.9847 1.0036 1.0036 1.0201 1.0201 7.6663 7.6663 9.9381 9.9381 11.5345 11.5345 12.3491 12.3491 12.9316 12.9316 13.0073 13.0073 13.2329 13.2329 13.5420 13.5420 13.5698 13.5698 14.3176 14.3176 14.3732 14.3732 14.8546 14.8546 15.4426 15.4426 15.7802 15.7802 15.8101 15.8101 16.0703 16.0703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1822 PWs) bands (ev): -49.4667 -49.4667 -23.8539 -23.8539 -23.0259 -23.0259 -23.0225 -23.0225 0.5457 0.5457 0.5503 0.5503 0.9880 0.9880 1.0049 1.0049 1.0186 1.0186 7.8656 7.8656 10.2540 10.2540 10.8375 10.8375 12.3178 12.3178 12.5278 12.5278 12.9308 12.9308 13.4816 13.4816 13.5952 13.5952 13.7003 13.7003 14.1511 14.1511 14.2614 14.2614 14.5935 14.5935 15.6184 15.6184 15.8305 15.8305 15.9765 15.9765 16.5732 16.5762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1820 PWs) bands (ev): -49.4668 -49.4668 -23.8536 -23.8536 -23.0256 -23.0256 -23.0221 -23.0221 0.5479 0.5479 0.5502 0.5502 0.9902 0.9902 1.0058 1.0058 1.0177 1.0177 7.6522 7.6522 10.0616 10.0616 11.0239 11.0239 12.0271 12.0271 12.5213 12.5213 12.9295 12.9295 13.4053 13.4053 13.7274 13.7274 13.8280 13.8280 14.0074 14.0074 14.1727 14.1727 14.4540 14.4540 15.8145 15.8145 15.8516 15.8516 16.0333 16.0333 16.4701 16.4701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1823 PWs) bands (ev): -49.4669 -49.4669 -23.8531 -23.8531 -23.0256 -23.0256 -23.0210 -23.0210 0.5471 0.5471 0.5509 0.5509 0.9898 0.9898 1.0047 1.0047 1.0193 1.0193 7.1923 7.1923 9.8542 9.8542 11.6169 11.6169 11.7257 11.7257 12.7981 12.7981 13.0007 13.0007 13.1117 13.1117 13.5396 13.5396 13.7657 13.7657 14.1079 14.1079 14.2586 14.2586 14.4659 14.4659 15.7688 15.7688 15.9343 15.9343 16.2283 16.2283 16.4209 16.4209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1850 PWs) bands (ev): -49.4669 -49.4669 -23.8532 -23.8532 -23.0262 -23.0262 -23.0205 -23.0205 0.5473 0.5473 0.5519 0.5519 0.9897 0.9897 1.0046 1.0046 1.0223 1.0223 7.4440 7.4440 9.3036 9.3036 11.7168 11.7168 11.7261 11.7261 12.9921 12.9921 13.0203 13.0203 13.0751 13.0751 13.5499 13.5499 13.6074 13.6074 14.1786 14.1786 14.2367 14.2367 14.3657 14.3657 15.8244 15.8244 15.8419 15.8419 16.4081 16.4081 16.4162 16.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1823 PWs) bands (ev): -49.4669 -49.4669 -23.8533 -23.8533 -23.0259 -23.0259 -23.0210 -23.0210 0.5474 0.5474 0.5514 0.5514 0.9899 0.9899 1.0052 1.0052 1.0203 1.0203 7.4261 7.4261 9.5840 9.5840 11.5027 11.5027 11.8789 11.8789 12.8595 12.8595 12.9639 12.9639 13.1132 13.1132 13.6396 13.6396 13.7147 13.7147 14.1132 14.1132 14.1795 14.1795 14.4748 14.4748 15.7958 15.7958 15.8915 15.8915 16.3056 16.3056 16.3361 16.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1821 PWs) bands (ev): -49.4668 -49.4668 -23.8535 -23.8535 -23.0257 -23.0257 -23.0219 -23.0219 0.5455 0.5455 0.5508 0.5508 0.9880 0.9880 1.0058 1.0058 1.0176 1.0176 7.4864 7.4864 10.0179 10.0179 11.2531 11.2531 12.3231 12.3231 12.5825 12.5825 12.9265 12.9265 13.3592 13.3592 13.4764 13.4764 13.8191 13.8191 14.0780 14.0780 14.1801 14.1801 14.7048 14.7048 15.6711 15.6711 15.9067 15.9067 16.1377 16.1377 16.1678 16.1678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1812 PWs) bands (ev): -49.4667 -49.4667 -23.8538 -23.8538 -23.0263 -23.0263 -23.0219 -23.0219 0.5423 0.5423 0.5507 0.5507 0.9847 0.9847 1.0036 1.0036 1.0201 1.0201 7.6663 7.6663 9.9381 9.9381 11.5345 11.5345 12.3491 12.3491 12.9316 12.9316 13.0073 13.0073 13.2329 13.2329 13.5420 13.5420 13.5698 13.5698 14.3176 14.3176 14.3732 14.3732 14.8546 14.8546 15.4426 15.4426 15.7802 15.7802 15.8101 15.8101 16.0703 16.0703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1772 PWs) bands (ev): -49.4666 -49.4666 -23.8539 -23.8539 -23.0267 -23.0267 -23.0217 -23.0217 0.5411 0.5411 0.5510 0.5510 0.9836 0.9836 1.0025 1.0025 1.0224 1.0224 7.7798 7.7798 9.8123 9.8123 11.7141 11.7141 12.2487 12.2487 13.1420 13.1420 13.2390 13.2390 13.2615 13.2615 13.3672 13.3672 13.4217 13.4217 14.5609 14.5609 14.6011 14.6011 14.9250 14.9250 15.1999 15.1999 15.4804 15.4804 15.7548 15.7548 16.0223 16.0223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1824 PWs) bands (ev): -49.4673 -49.4673 -23.8516 -23.8516 -23.0226 -23.0226 -23.0204 -23.0204 0.5410 0.5410 0.5456 0.5456 0.9843 0.9843 1.0016 1.0016 1.0069 1.0069 5.7634 5.7634 11.0126 11.0126 12.0284 12.0284 12.0391 12.0391 12.5904 12.5904 12.7966 12.7966 12.9705 12.9705 13.5108 13.5108 13.6021 13.6021 14.5977 14.5977 14.7303 14.7303 14.8258 14.8258 15.6016 15.6016 16.0031 16.0031 16.1716 16.1716 16.3462 16.3462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1839 PWs) bands (ev): -49.4674 -49.4674 -23.8513 -23.8513 -23.0220 -23.0220 -23.0202 -23.0202 0.5408 0.5408 0.5435 0.5435 0.9840 0.9840 0.9996 0.9996 1.0051 1.0051 5.5585 5.5585 11.4018 11.4018 11.6061 11.6061 12.2418 12.2418 12.3834 12.3834 12.7739 12.7739 13.2373 13.2373 13.3107 13.3107 13.6100 13.6100 14.7296 14.7296 14.8153 14.8153 14.8746 14.8746 15.5893 15.5893 16.0586 16.0586 16.2786 16.2786 16.3223 16.3223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1839 PWs) bands (ev): -49.4671 -49.4671 -23.8524 -23.8524 -23.0240 -23.0240 -23.0209 -23.0209 0.5426 0.5426 0.5484 0.5484 0.9858 0.9858 1.0041 1.0041 1.0114 1.0114 6.3420 6.3420 10.6276 10.6276 11.9172 11.9172 12.1185 12.1185 12.5625 12.5625 12.8943 12.8943 13.0741 13.0741 13.3470 13.3470 13.7820 13.7820 14.2949 14.2949 14.4542 14.4542 14.7225 14.7225 15.5905 15.5905 16.0185 16.0185 16.1617 16.1617 16.2647 16.2647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1825 PWs) bands (ev): -49.4669 -49.4669 -23.8532 -23.8532 -23.0252 -23.0252 -23.0216 -23.0216 0.5458 0.5458 0.5504 0.5504 0.9885 0.9885 1.0058 1.0058 1.0162 1.0162 7.1465 7.1465 10.2109 10.2109 11.4356 11.4356 11.9769 11.9769 12.6111 12.6111 13.1011 13.1011 13.1453 13.1453 13.4296 13.4296 13.9252 13.9252 14.0425 14.0425 14.2197 14.2197 14.6059 14.6059 15.7087 15.7087 15.9418 15.9418 16.1429 16.1429 16.3067 16.3067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1808 PWs) bands (ev): -49.4668 -49.4668 -23.8535 -23.8535 -23.0257 -23.0257 -23.0219 -23.0219 0.5480 0.5480 0.5506 0.5506 0.9900 0.9900 1.0065 1.0065 1.0182 1.0182 7.6570 7.6570 9.8239 9.8239 11.1940 11.1940 12.0174 12.0174 12.6168 12.6168 13.0964 13.0964 13.1161 13.1161 13.7118 13.7118 13.8922 13.8922 14.0202 14.0202 14.1050 14.1050 14.5203 14.5203 15.8145 15.8145 15.8735 15.8735 16.1652 16.1652 16.2800 16.2800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1840 PWs) bands (ev): -49.4671 -49.4671 -23.8526 -23.8526 -23.0247 -23.0247 -23.0207 -23.0207 0.5445 0.5445 0.5492 0.5492 0.9873 0.9873 1.0038 1.0038 1.0151 1.0151 6.5844 6.5844 10.4407 10.4407 11.6235 11.6235 11.9705 11.9705 12.8139 12.8139 12.8722 12.8722 13.0978 13.0978 13.4115 13.4115 13.6662 13.6662 14.2672 14.2672 14.3552 14.3552 14.6673 14.6673 15.7002 15.7002 16.0049 16.0049 16.1877 16.1877 16.3337 16.3337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1842 PWs) bands (ev): -49.4671 -49.4671 -23.8523 -23.8523 -23.0240 -23.0240 -23.0206 -23.0206 0.5440 0.5440 0.5477 0.5477 0.9871 0.9871 1.0024 1.0024 1.0129 1.0129 6.2843 6.2843 10.8053 10.8053 11.5971 11.5971 11.9505 11.9505 12.6715 12.6715 13.0122 13.0122 13.0676 13.0676 13.2428 13.2428 13.6877 13.6877 14.3091 14.3091 14.5579 14.5579 14.6016 14.6016 15.6558 15.6558 16.1000 16.1000 16.2071 16.2071 16.3450 16.3450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1839 PWs) bands (ev): -49.4671 -49.4671 -23.8524 -23.8524 -23.0240 -23.0240 -23.0209 -23.0209 0.5426 0.5426 0.5484 0.5484 0.9858 0.9858 1.0041 1.0041 1.0114 1.0114 6.3420 6.3420 10.6276 10.6276 11.9172 11.9172 12.1185 12.1185 12.5625 12.5625 12.8943 12.8943 13.0741 13.0741 13.3470 13.3470 13.7820 13.7820 14.2949 14.2949 14.4542 14.4542 14.7225 14.7225 15.5905 15.5905 16.0185 16.0185 16.1617 16.1617 16.2647 16.2647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1825 PWs) bands (ev): -49.4670 -49.4670 -23.8529 -23.8529 -23.0248 -23.0248 -23.0212 -23.0212 0.5420 0.5420 0.5500 0.5500 0.9848 0.9848 1.0053 1.0053 1.0140 1.0140 6.7416 6.7416 10.2657 10.2657 11.9417 11.9417 12.4525 12.4525 12.6082 12.6082 12.8295 12.8295 13.0223 13.0223 13.5996 13.5996 13.8185 13.8185 14.2237 14.2237 14.2831 14.2831 14.8200 14.8200 15.5629 15.5629 15.8208 15.8208 15.9607 15.9607 16.2566 16.2566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1821 PWs) bands (ev): -49.4668 -49.4668 -23.8535 -23.8535 -23.0256 -23.0256 -23.0219 -23.0219 0.5434 0.5434 0.5507 0.5507 0.9858 0.9858 1.0056 1.0056 1.0170 1.0170 7.3465 7.3465 10.0957 10.0957 11.5622 11.5622 12.3153 12.3153 12.6730 12.6730 13.0813 13.0813 13.1423 13.1423 13.4491 13.4491 13.8246 13.8246 14.1647 14.1647 14.2549 14.2549 14.7638 14.7638 15.6670 15.6670 15.7252 15.7252 16.0073 16.0073 16.1651 16.1651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1819 PWs) bands (ev): -49.4667 -49.4667 -23.8538 -23.8538 -23.0257 -23.0257 -23.0226 -23.0226 0.5464 0.5464 0.5501 0.5501 0.9878 0.9878 1.0068 1.0068 1.0172 1.0172 7.8125 7.8125 10.2197 10.2197 10.9456 10.9456 12.1915 12.1915 12.5781 12.5781 13.0443 13.0443 13.3339 13.3339 13.4699 13.4699 13.8214 13.8214 14.0594 14.0594 14.2956 14.2956 14.6367 14.6367 15.7449 15.7449 15.8850 15.8850 16.0624 16.0624 16.2258 16.2258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1829 PWs) bands (ev): -49.4668 -49.4668 -23.8537 -23.8537 -23.0254 -23.0254 -23.0226 -23.0226 0.5475 0.5475 0.5497 0.5497 0.9889 0.9889 1.0073 1.0073 1.0162 1.0162 7.7035 7.7035 10.3373 10.3373 10.8474 10.8474 12.0798 12.0798 12.4897 12.4897 13.0338 13.0338 13.3925 13.3925 13.4736 13.4736 13.9651 13.9651 14.0351 14.0351 14.2083 14.2083 14.4917 14.4917 15.8161 15.8161 15.8661 15.8661 16.0357 16.0357 16.3871 16.3871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1825 PWs) bands (ev): -49.4669 -49.4669 -23.8532 -23.8532 -23.0252 -23.0252 -23.0216 -23.0216 0.5458 0.5458 0.5504 0.5504 0.9885 0.9885 1.0058 1.0058 1.0162 1.0162 7.1465 7.1465 10.2109 10.2109 11.4356 11.4356 11.9769 11.9769 12.6111 12.6111 13.1011 13.1011 13.1453 13.1453 13.4296 13.4296 13.9252 13.9252 14.0425 14.0425 14.2197 14.2197 14.6059 14.6059 15.7087 15.7087 15.9418 15.9418 16.1429 16.1429 16.3067 16.3067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1823 PWs) bands (ev): -49.4669 -49.4669 -23.8533 -23.8533 -23.0259 -23.0259 -23.0210 -23.0210 0.5474 0.5474 0.5514 0.5514 0.9899 0.9899 1.0052 1.0052 1.0203 1.0203 7.4261 7.4261 9.5840 9.5840 11.5027 11.5027 11.8789 11.8789 12.8595 12.8595 12.9639 12.9639 13.1132 13.1132 13.6396 13.6396 13.7147 13.7147 14.1132 14.1132 14.1795 14.1795 14.4748 14.4748 15.7958 15.7958 15.8915 15.8915 16.3056 16.3056 16.3361 16.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1823 PWs) bands (ev): -49.4669 -49.4669 -23.8531 -23.8531 -23.0256 -23.0256 -23.0210 -23.0210 0.5471 0.5471 0.5509 0.5509 0.9898 0.9898 1.0047 1.0047 1.0193 1.0193 7.1923 7.1923 9.8542 9.8542 11.6169 11.6169 11.7257 11.7257 12.7981 12.7981 13.0007 13.0007 13.1117 13.1117 13.5396 13.5396 13.7657 13.7657 14.1079 14.1079 14.2586 14.2586 14.4659 14.4659 15.7688 15.7688 15.9343 15.9343 16.2283 16.2283 16.4209 16.4209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1825 PWs) bands (ev): -49.4669 -49.4669 -23.8532 -23.8532 -23.0252 -23.0252 -23.0216 -23.0216 0.5458 0.5458 0.5504 0.5504 0.9885 0.9885 1.0058 1.0058 1.0162 1.0162 7.1465 7.1465 10.2109 10.2109 11.4356 11.4356 11.9769 11.9769 12.6111 12.6111 13.1011 13.1011 13.1453 13.1453 13.4296 13.4296 13.9252 13.9252 14.0425 14.0425 14.2197 14.2197 14.6059 14.6059 15.7087 15.7087 15.9418 15.9418 16.1429 16.1429 16.3067 16.3067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1821 PWs) bands (ev): -49.4668 -49.4668 -23.8535 -23.8535 -23.0256 -23.0256 -23.0219 -23.0219 0.5434 0.5434 0.5507 0.5507 0.9858 0.9858 1.0056 1.0056 1.0170 1.0170 7.3465 7.3465 10.0957 10.0957 11.5622 11.5622 12.3153 12.3153 12.6730 12.6730 13.0813 13.0813 13.1423 13.1423 13.4491 13.4491 13.8246 13.8246 14.1647 14.1647 14.2549 14.2549 14.7638 14.7638 15.6670 15.6670 15.7252 15.7252 16.0073 16.0073 16.1651 16.1651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1812 PWs) bands (ev): -49.4667 -49.4667 -23.8538 -23.8538 -23.0263 -23.0263 -23.0219 -23.0219 0.5423 0.5423 0.5507 0.5507 0.9847 0.9847 1.0036 1.0036 1.0201 1.0201 7.6663 7.6663 9.9381 9.9381 11.5345 11.5345 12.3491 12.3491 12.9316 12.9316 13.0073 13.0073 13.2329 13.2329 13.5420 13.5420 13.5698 13.5698 14.3176 14.3176 14.3732 14.3732 14.8546 14.8546 15.4426 15.4426 15.7802 15.7802 15.8101 15.8101 16.0703 16.0703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1810 PWs) bands (ev): -49.4667 -49.4667 -23.8539 -23.8539 -23.0262 -23.0262 -23.0223 -23.0223 0.5435 0.5435 0.5506 0.5506 0.9856 0.9856 1.0043 1.0043 1.0199 1.0199 7.8560 7.8560 10.0301 10.0301 11.3257 11.3257 12.1622 12.1622 12.9464 12.9464 13.0299 13.0299 13.3050 13.3050 13.4598 13.4598 13.5637 13.5637 14.1618 14.1618 14.5142 14.5142 14.7772 14.7772 15.7011 15.7011 15.7572 15.7572 15.8886 15.8886 16.0112 16.0112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1819 PWs) bands (ev): -49.4667 -49.4667 -23.8538 -23.8538 -23.0257 -23.0257 -23.0226 -23.0226 0.5464 0.5464 0.5501 0.5501 0.9878 0.9878 1.0068 1.0068 1.0172 1.0172 7.8125 7.8125 10.2197 10.2197 10.9456 10.9456 12.1915 12.1915 12.5781 12.5781 13.0443 13.0443 13.3339 13.3339 13.4699 13.4699 13.8214 13.8214 14.0594 14.0594 14.2956 14.2956 14.6367 14.6367 15.7449 15.7449 15.8850 15.8850 16.0624 16.0624 16.2258 16.2258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1808 PWs) bands (ev): -49.4668 -49.4668 -23.8535 -23.8535 -23.0257 -23.0257 -23.0219 -23.0219 0.5480 0.5480 0.5506 0.5506 0.9900 0.9900 1.0065 1.0065 1.0182 1.0182 7.6570 7.6570 9.8239 9.8239 11.1940 11.1940 12.0174 12.0174 12.6168 12.6168 13.0964 13.0964 13.1161 13.1161 13.7118 13.7118 13.8922 13.8922 14.0202 14.0202 14.1050 14.1050 14.5203 14.5203 15.8145 15.8145 15.8735 15.8735 16.1652 16.1652 16.2800 16.2800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1821 PWs) bands (ev): -49.4668 -49.4668 -23.8535 -23.8535 -23.0257 -23.0257 -23.0219 -23.0219 0.5455 0.5455 0.5508 0.5508 0.9880 0.9880 1.0058 1.0058 1.0176 1.0176 7.4864 7.4864 10.0179 10.0179 11.2531 11.2531 12.3231 12.3231 12.5825 12.5825 12.9265 12.9265 13.3592 13.3592 13.4764 13.4764 13.8191 13.8191 14.0780 14.0780 14.1801 14.1801 14.7048 14.7048 15.6711 15.6711 15.9067 15.9067 16.1377 16.1377 16.1678 16.1678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1825 PWs) bands (ev): -49.4669 -49.4669 -23.8532 -23.8532 -23.0252 -23.0252 -23.0216 -23.0216 0.5458 0.5458 0.5504 0.5504 0.9885 0.9885 1.0058 1.0058 1.0162 1.0162 7.1465 7.1465 10.2109 10.2109 11.4356 11.4356 11.9769 11.9769 12.6111 12.6111 13.1011 13.1011 13.1453 13.1453 13.4296 13.4296 13.9252 13.9252 14.0425 14.0425 14.2197 14.2197 14.6059 14.6059 15.7087 15.7087 15.9418 15.9418 16.1429 16.1429 16.3067 16.3067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1829 PWs) bands (ev): -49.4669 -49.4669 -23.8531 -23.8531 -23.0249 -23.0249 -23.0216 -23.0216 0.5462 0.5462 0.5499 0.5499 0.9895 0.9895 1.0047 1.0047 1.0158 1.0158 7.0067 7.0067 10.4543 10.4543 11.4634 11.4634 11.7291 11.7291 12.5332 12.5332 12.9948 12.9948 13.2782 13.2782 13.5011 13.5011 13.7978 13.7978 14.0971 14.0971 14.3022 14.3022 14.4695 14.4695 15.7048 15.7048 16.0320 16.0320 16.0737 16.0737 16.4450 16.4450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1819 PWs) bands (ev): -49.4667 -49.4667 -23.8538 -23.8538 -23.0257 -23.0257 -23.0226 -23.0226 0.5464 0.5464 0.5501 0.5501 0.9878 0.9878 1.0068 1.0068 1.0172 1.0172 7.8125 7.8125 10.2197 10.2197 10.9456 10.9456 12.1915 12.1915 12.5781 12.5781 13.0443 13.0443 13.3339 13.3339 13.4699 13.4699 13.8214 13.8214 14.0594 14.0594 14.2956 14.2956 14.6367 14.6367 15.7449 15.7449 15.8850 15.8850 16.0624 16.0624 16.2258 16.2258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1800 PWs) bands (ev): -49.4667 -49.4667 -23.8539 -23.8539 -23.0255 -23.0255 -23.0231 -23.0231 0.5479 0.5479 0.5491 0.5491 0.9876 0.9876 1.0090 1.0090 1.0159 1.0159 7.9391 7.9391 10.6071 10.6071 10.6149 10.6149 11.9976 11.9976 12.6992 12.6992 13.1804 13.1804 13.1947 13.1947 13.3769 13.3769 13.8588 13.8588 13.9249 13.9249 14.4839 14.4839 14.6328 14.6328 15.8878 15.8878 15.9458 15.9458 16.1900 16.1900 16.2237 16.2237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1820 PWs) bands (ev): -49.4668 -49.4668 -23.8536 -23.8536 -23.0256 -23.0256 -23.0221 -23.0221 0.5479 0.5479 0.5502 0.5502 0.9902 0.9902 1.0058 1.0058 1.0177 1.0177 7.6522 7.6522 10.0616 10.0616 11.0239 11.0239 12.0271 12.0271 12.5213 12.5213 12.9295 12.9295 13.4053 13.4053 13.7274 13.7274 13.8280 13.8280 14.0074 14.0074 14.1727 14.1727 14.4540 14.4540 15.8145 15.8145 15.8516 15.8516 16.0333 16.0333 16.4701 16.4701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1808 PWs) bands (ev): -49.4668 -49.4668 -23.8535 -23.8535 -23.0257 -23.0257 -23.0219 -23.0219 0.5480 0.5480 0.5506 0.5506 0.9900 0.9900 1.0065 1.0065 1.0182 1.0182 7.6570 7.6570 9.8239 9.8239 11.1940 11.1940 12.0174 12.0174 12.6168 12.6168 13.0964 13.0964 13.1161 13.1161 13.7118 13.7118 13.8922 13.8922 14.0202 14.0202 14.1050 14.1050 14.5203 14.5203 15.8145 15.8145 15.8735 15.8735 16.1652 16.1652 16.2800 16.2800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1829 PWs) bands (ev): -49.4668 -49.4668 -23.8537 -23.8537 -23.0254 -23.0254 -23.0226 -23.0226 0.5475 0.5475 0.5497 0.5497 0.9889 0.9889 1.0073 1.0073 1.0162 1.0162 7.7035 7.7035 10.3373 10.3373 10.8474 10.8474 12.0798 12.0798 12.4897 12.4897 13.0338 13.0338 13.3925 13.3925 13.4736 13.4736 13.9651 13.9651 14.0351 14.0351 14.2083 14.2083 14.4917 14.4917 15.8161 15.8161 15.8661 15.8661 16.0357 16.0357 16.3871 16.3871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1819 PWs) bands (ev): -49.4667 -49.4667 -23.8538 -23.8538 -23.0257 -23.0257 -23.0226 -23.0226 0.5464 0.5464 0.5501 0.5501 0.9878 0.9878 1.0068 1.0068 1.0172 1.0172 7.8125 7.8125 10.2197 10.2197 10.9456 10.9456 12.1915 12.1915 12.5781 12.5781 13.0443 13.0443 13.3339 13.3339 13.4699 13.4699 13.8214 13.8214 14.0594 14.0594 14.2956 14.2956 14.6367 14.6367 15.7449 15.7449 15.8850 15.8850 16.0624 16.0624 16.2258 16.2258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1822 PWs) bands (ev): -49.4667 -49.4667 -23.8539 -23.8539 -23.0259 -23.0259 -23.0225 -23.0225 0.5457 0.5457 0.5503 0.5503 0.9880 0.9880 1.0049 1.0049 1.0186 1.0186 7.8656 7.8656 10.2540 10.2540 10.8375 10.8375 12.3178 12.3178 12.5278 12.5278 12.9308 12.9308 13.4816 13.4816 13.5952 13.5952 13.7003 13.7003 14.1511 14.1511 14.2614 14.2614 14.5935 14.5935 15.6184 15.6184 15.8305 15.8305 15.9765 15.9765 16.5762 16.5763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 15.2867 ev ! total energy = -439.10759151 Ry Harris-Foulkes estimate = -439.10759151 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -110.27234493 Ry hartree contribution = 100.13368347 Ry xc contribution = -125.57409791 Ry ewald contribution = -303.39483185 Ry smearing contrib. (-TS) = -0.00000030 Ry convergence has been achieved in 13 iterations Writing output data file VGaFe2.save init_run : 1.98s CPU 2.13s WALL ( 1 calls) electrons : 68.51s CPU 70.99s WALL ( 1 calls) Called by init_run: wfcinit : 1.56s CPU 1.63s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 55.72s CPU 57.95s WALL ( 14 calls) sum_band : 11.24s CPU 11.39s WALL ( 14 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.08s CPU 0.07s WALL ( 14 calls) newd : 1.49s CPU 1.51s WALL ( 14 calls) mix_rho : 0.04s CPU 0.04s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.16s WALL ( 1885 calls) cegterg : 53.67s CPU 54.65s WALL ( 910 calls) Called by sum_band: sum_band:bec : 4.02s CPU 3.80s WALL ( 910 calls) addusdens : 1.32s CPU 1.32s WALL ( 14 calls) Called by *egterg: h_psi : 28.05s CPU 29.08s WALL ( 3878 calls) s_psi : 2.49s CPU 2.65s WALL ( 3878 calls) g_psi : 0.03s CPU 0.05s WALL ( 2903 calls) cdiaghg : 20.02s CPU 19.99s WALL ( 3748 calls) cegterg:over : 1.45s CPU 1.40s WALL ( 2903 calls) cegterg:upda : 0.96s CPU 0.98s WALL ( 2903 calls) cegterg:last : 0.34s CPU 0.39s WALL ( 917 calls) cdiaghg:chol : 1.09s CPU 1.11s WALL ( 3748 calls) cdiaghg:inve : 0.73s CPU 0.69s WALL ( 3748 calls) cdiaghg:para : 1.14s CPU 1.14s WALL ( 7496 calls) Called by h_psi: h_psi:vloc : 22.51s CPU 23.59s WALL ( 3878 calls) h_psi:vnl : 5.50s CPU 5.43s WALL ( 3878 calls) add_vuspsi : 3.00s CPU 3.05s WALL ( 3878 calls) General routines calbec : 3.23s CPU 3.13s WALL ( 4788 calls) fft : 0.15s CPU 0.16s WALL ( 428 calls) ffts : 0.00s CPU 0.01s WALL ( 112 calls) fftw : 23.64s CPU 24.91s WALL ( 585456 calls) interpolate : 0.04s CPU 0.05s WALL ( 112 calls) Parallel routines fft_scatter : 12.30s CPU 12.76s WALL ( 585996 calls) PWSCF : 1m14.96s CPU 1m19.85s WALL This run was terminated on: 18: 6:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=