Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:35:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Zn.rel-pbe-dn-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 31 20 6 685 355 61 Max 32 21 7 687 373 63 Sum 1123 745 223 24693 13107 2229 bravais-lattice index = 14 lattice parameter (alat) = 7.6700 a.u. unit-cell volume = 319.0599 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 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)= 7.670006 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Ge 4.00 72.64000 Ge( 1.00) Ni 10.00 58.69340 Ni( 1.00) Zn 12.00 65.40900 Zn( 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: 24693 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 13107 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 98, 44) NL pseudopotentials 0.09 Mb ( 49, 116) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 687) G-vector shells 0.00 Mb ( 228) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 98, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.16 Mb ( 116, 2, 44) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 35.99538, renormalised to 36.00000 Starting wfc are 62 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 31.6 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 7.2 secs total energy = -360.73876147 Ry Harris-Foulkes estimate = -361.40147629 Ry estimated scf accuracy < 0.77532174 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-03, avg # of iterations = 4.1 total cpu time spent up to now is 12.4 secs total energy = -359.55479701 Ry Harris-Foulkes estimate = -363.00575432 Ry estimated scf accuracy < 15.37948458 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-03, avg # of iterations = 3.3 total cpu time spent up to now is 16.8 secs total energy = -361.29298566 Ry Harris-Foulkes estimate = -361.29862437 Ry estimated scf accuracy < 0.02156750 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-05, avg # of iterations = 2.5 total cpu time spent up to now is 20.1 secs total energy = -361.29621123 Ry Harris-Foulkes estimate = -361.29670378 Ry estimated scf accuracy < 0.00113470 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-06, avg # of iterations = 3.4 total cpu time spent up to now is 24.6 secs total energy = -361.29657743 Ry Harris-Foulkes estimate = -361.29671717 Ry estimated scf accuracy < 0.00036578 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 2.0 total cpu time spent up to now is 27.6 secs total energy = -361.29661380 Ry Harris-Foulkes estimate = -361.29663196 Ry estimated scf accuracy < 0.00004602 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 2.7 total cpu time spent up to now is 31.1 secs total energy = -361.29662338 Ry Harris-Foulkes estimate = -361.29662772 Ry estimated scf accuracy < 0.00001056 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-08, avg # of iterations = 2.0 total cpu time spent up to now is 34.1 secs total energy = -361.29662539 Ry Harris-Foulkes estimate = -361.29662563 Ry estimated scf accuracy < 0.00000078 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-09, avg # of iterations = 2.2 total cpu time spent up to now is 37.1 secs total energy = -361.29662551 Ry Harris-Foulkes estimate = -361.29662551 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-11, avg # of iterations = 3.7 total cpu time spent up to now is 42.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): 0.9021 0.9021 5.9295 5.9295 5.9295 5.9295 6.2431 6.2431 6.2720 6.2720 6.2720 6.2720 9.2299 9.2299 9.2508 9.2508 9.2508 9.2508 10.9174 10.9174 10.9174 10.9174 12.3142 12.3142 12.3142 12.3142 12.4494 12.4494 12.8431 12.8431 12.8431 12.8431 13.8564 13.8564 16.7085 16.7085 16.8706 16.8706 16.8706 16.8706 17.2740 17.2740 17.4067 17.4067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1612 PWs) bands (ev): 1.1065 1.1065 5.9220 5.9220 5.9277 5.9277 6.2427 6.2427 6.2530 6.2530 6.2714 6.2714 8.7932 8.7932 9.3662 9.3662 9.3753 9.3753 10.9089 10.9089 10.9135 10.9135 12.1889 12.1889 12.2552 12.2552 12.3583 12.3583 12.7169 12.7169 12.7289 12.7289 14.0439 14.0439 15.3452 15.3452 16.2373 16.2373 16.2936 16.2936 17.7628 17.7629 17.9227 17.9227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1624 PWs) bands (ev): 1.6983 1.6983 5.9000 5.9000 5.9090 5.9090 6.1973 6.1973 6.2439 6.2439 6.2777 6.2777 7.7286 7.7286 9.7091 9.7091 9.7137 9.7137 10.8917 10.8917 10.9131 10.9131 11.8938 11.8938 12.0835 12.0835 12.1241 12.1241 12.4057 12.4057 12.4391 12.4391 13.1290 13.1290 15.2038 15.2038 15.8072 15.8072 15.8231 15.8231 17.4637 17.4637 17.5906 17.5906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1634 PWs) bands (ev): 2.5790 2.5790 5.6765 5.6765 5.8747 5.8747 6.0838 6.0838 6.2170 6.2170 6.2929 6.2929 6.7534 6.7534 10.1413 10.1413 10.1688 10.1688 10.8612 10.8612 10.9207 10.9207 11.6234 11.6234 11.8297 11.8297 11.8605 11.8605 12.0018 12.0018 12.1139 12.1139 12.1378 12.1378 15.5727 15.5727 15.6198 15.6198 15.6219 15.6219 16.9176 16.9176 16.9860 16.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1622 PWs) bands (ev): 3.2212 3.2212 5.1061 5.1061 5.8638 5.8638 6.0347 6.0347 6.2048 6.2048 6.3012 6.3012 6.5662 6.5662 10.4136 10.4136 10.4552 10.4552 10.7969 10.7969 10.8918 10.8918 11.4924 11.4924 11.6642 11.6642 11.7207 11.7207 11.7569 11.7569 11.9140 11.9140 11.9493 11.9493 15.5763 15.5763 15.5796 15.5796 15.6848 15.6848 16.6950 16.6950 16.7372 16.7372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1612 PWs) bands (ev): 1.1065 1.1065 5.9220 5.9220 5.9277 5.9277 6.2427 6.2427 6.2530 6.2530 6.2714 6.2714 8.7932 8.7932 9.3662 9.3662 9.3753 9.3753 10.9089 10.9089 10.9135 10.9135 12.1889 12.1889 12.2552 12.2552 12.3583 12.3583 12.7169 12.7169 12.7289 12.7289 14.0439 14.0439 15.3452 15.3452 16.2373 16.2373 16.2936 16.2936 17.7628 17.7628 17.9227 17.9227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1623 PWs) bands (ev): 1.1738 1.1738 5.9119 5.9119 5.9285 5.9285 6.2307 6.2307 6.2426 6.2426 6.2880 6.2880 8.8793 8.8793 9.3107 9.3107 9.3264 9.3264 10.8612 10.8612 10.9287 10.9287 12.1500 12.1500 12.2127 12.2127 12.3531 12.3531 12.5583 12.5583 12.8369 12.8369 14.1406 14.1406 15.3148 15.3148 15.3288 15.3288 16.5082 16.5082 16.9697 16.9697 18.5164 18.5164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 1625 PWs) bands (ev): 1.6337 1.6337 5.8775 5.8775 5.9193 5.9193 6.1917 6.1917 6.2404 6.2404 6.3009 6.3009 8.1787 8.1787 9.5120 9.5120 9.5778 9.5778 10.7420 10.7420 10.9422 10.9422 11.9244 11.9244 12.0264 12.0264 12.1216 12.1216 12.3739 12.3739 12.6854 12.6854 13.6194 13.6194 14.6189 14.6189 14.7025 14.7025 15.9717 15.9717 17.4921 17.4921 18.2382 18.2382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9290 0.9290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 1614 PWs) bands (ev): 2.4171 2.4171 5.7769 5.7769 5.8901 5.8901 6.1423 6.1423 6.2255 6.2255 6.3147 6.3147 7.1459 7.1459 9.8911 9.8911 9.9130 9.9130 10.5361 10.5361 10.9774 10.9774 11.6560 11.6560 11.7751 11.7751 11.8268 11.8268 12.1852 12.1852 12.3273 12.3273 12.5048 12.5048 14.4440 14.4440 14.5117 14.5117 15.8747 15.8747 17.7882 17.7882 18.4477 18.4477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 1621 PWs) bands (ev): 3.2207 3.2207 5.3321 5.3321 5.8720 5.8720 6.0824 6.0824 6.2043 6.2043 6.3303 6.3303 6.6154 6.6154 9.9385 9.9385 10.2977 10.2977 10.4806 10.4806 10.9751 10.9751 11.4939 11.4939 11.5893 11.5893 11.8008 11.8008 11.8469 11.8469 12.0501 12.0501 12.0942 12.0942 14.2526 14.2526 14.5962 14.5962 15.9160 15.9160 17.6193 17.6193 17.9996 17.9996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 1626 PWs) bands (ev): 2.9997 2.9997 5.5056 5.5056 5.8779 5.8779 6.0755 6.0755 6.2130 6.2130 6.3279 6.3279 6.7090 6.7090 9.6631 9.6631 10.4039 10.4039 10.6757 10.6757 10.8439 10.8439 11.5163 11.5163 11.6663 11.6663 11.7832 11.7832 11.9319 11.9319 12.0691 12.0691 12.2297 12.2297 14.1305 14.1305 14.9256 14.9256 15.9889 15.9889 17.4561 17.4561 17.8112 17.8112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 1626 PWs) bands (ev): 2.1296 2.1296 5.8521 5.8521 5.9004 5.9004 6.1454 6.1454 6.2289 6.2289 6.3042 6.3042 7.4577 7.4577 9.4144 9.4144 10.0503 10.0503 10.8228 10.8228 10.8623 10.8623 11.6664 11.6664 11.9660 11.9660 11.9787 11.9787 12.2202 12.2202 12.2640 12.2640 12.9419 12.9419 14.0862 14.0862 15.5241 15.5241 16.0071 16.0071 17.2896 17.2896 17.9955 17.9955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 1608 PWs) bands (ev): 1.4394 1.4394 5.9063 5.9063 5.9211 5.9211 6.2152 6.2152 6.2400 6.2400 6.2826 6.2826 8.3427 8.3427 9.3144 9.3144 9.6442 9.6442 10.8749 10.8749 10.9076 10.9076 11.9883 11.9883 12.1334 12.1334 12.2628 12.2628 12.4711 12.4711 12.6154 12.6154 13.9792 13.9792 14.3564 14.3564 15.7264 15.7264 16.2705 16.2705 17.5199 17.5199 18.3041 18.3041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1624 PWs) bands (ev): 1.6983 1.6983 5.9000 5.9000 5.9090 5.9090 6.1973 6.1973 6.2439 6.2439 6.2777 6.2777 7.7286 7.7286 9.7091 9.7091 9.7137 9.7137 10.8917 10.8917 10.9131 10.9131 11.8938 11.8938 12.0835 12.0835 12.1241 12.1241 12.4057 12.4057 12.4391 12.4391 13.1290 13.1290 15.2038 15.2038 15.8072 15.8072 15.8231 15.8231 17.4637 17.4637 17.5906 17.5906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1625 PWs) bands (ev): 1.6337 1.6337 5.8775 5.8775 5.9193 5.9193 6.1917 6.1917 6.2404 6.2404 6.3009 6.3009 8.1787 8.1787 9.5120 9.5120 9.5778 9.5778 10.7420 10.7420 10.9422 10.9422 11.9244 11.9244 12.0264 12.0264 12.1216 12.1216 12.3739 12.3739 12.6854 12.6854 13.6194 13.6194 14.6189 14.6189 14.7025 14.7025 15.9717 15.9717 17.4921 17.4921 18.2382 18.2382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9290 0.9290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 1612 PWs) bands (ev): 1.9460 1.9460 5.8141 5.8141 5.9110 5.9110 6.1707 6.1707 6.2454 6.2454 6.3366 6.3366 8.3258 8.3258 9.5156 9.5156 9.5391 9.5391 10.3533 10.3533 10.9573 10.9573 11.8110 11.8110 11.8167 11.8167 11.9015 11.9015 12.3942 12.3942 12.8233 12.8233 13.7289 13.7289 13.7542 13.7542 13.8579 13.8579 15.3400 15.3400 16.5172 16.5172 20.0210 20.0211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0041 0.0041 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 1633 PWs) bands (ev): 2.5752 2.5752 5.7567 5.7567 5.8897 5.8897 6.1685 6.1685 6.2466 6.2466 6.3546 6.3546 7.7718 7.7718 9.5869 9.5869 9.7623 9.7623 9.8592 9.8592 10.9927 10.9927 11.5034 11.5034 11.6553 11.6553 11.7561 11.7561 12.3404 12.3404 12.5519 12.5519 12.7622 12.7622 13.4212 13.4212 13.5396 13.5396 15.5046 15.5046 17.1001 17.1001 20.0169 20.0169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 1623 PWs) bands (ev): 3.2981 3.2981 5.6774 5.6774 5.8795 5.8795 6.1986 6.1986 6.2151 6.2151 6.3992 6.3992 6.9715 6.9715 8.9276 8.9276 9.9515 9.9515 10.1169 10.1169 11.0861 11.0861 11.3819 11.3819 11.4747 11.4747 11.8027 11.8027 12.0500 12.0500 12.1828 12.1828 12.2823 12.2823 13.3889 13.3889 13.5440 13.5440 15.6600 15.6600 18.8280 18.8280 19.6879 19.6879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 1629 PWs) bands (ev): 3.4642 3.4642 5.6080 5.6080 5.8968 5.8968 6.1144 6.1144 6.2334 6.2334 6.4439 6.4439 6.8393 6.8393 8.4569 8.4569 10.1866 10.1866 10.3858 10.3858 11.0447 11.0447 11.3845 11.3845 11.4401 11.4401 11.8287 11.8287 12.0504 12.0504 12.1117 12.1117 12.2011 12.2011 13.3078 13.3078 13.8621 13.8621 15.7592 15.7592 19.1582 19.1582 19.5737 19.5737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1624 PWs) bands (ev): 2.8329 2.8329 5.7379 5.7379 5.9032 5.9032 6.0823 6.0823 6.2296 6.2296 6.3498 6.3498 7.3042 7.3042 8.6605 8.6605 10.3755 10.3755 10.5531 10.5531 10.8328 10.8328 11.4511 11.4511 11.6639 11.6639 11.8901 11.8901 12.0420 12.0420 12.2044 12.2044 12.7140 12.7140 13.2987 13.2987 14.5249 14.5249 15.9155 15.9155 18.2671 18.2671 19.2198 19.2198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1626 PWs) bands (ev): 2.1296 2.1296 5.8521 5.8521 5.9004 5.9004 6.1454 6.1454 6.2289 6.2289 6.3042 6.3042 7.4577 7.4577 9.4144 9.4144 10.0503 10.0503 10.8228 10.8228 10.8623 10.8623 11.6664 11.6664 11.9660 11.9660 11.9787 11.9787 12.2202 12.2202 12.2640 12.2640 12.9419 12.9419 14.0862 14.0862 15.5241 15.5241 16.0071 16.0071 17.2896 17.2896 17.9955 17.9955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 1634 PWs) bands (ev): 2.5790 2.5790 5.6765 5.6765 5.8747 5.8747 6.0838 6.0838 6.2170 6.2170 6.2929 6.2929 6.7534 6.7534 10.1413 10.1413 10.1688 10.1688 10.8612 10.8612 10.9207 10.9207 11.6234 11.6234 11.8297 11.8297 11.8605 11.8605 12.0018 12.0018 12.1139 12.1139 12.1378 12.1378 15.5727 15.5727 15.6198 15.6198 15.6219 15.6219 16.9176 16.9176 16.9860 16.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1614 PWs) bands (ev): 2.4171 2.4171 5.7769 5.7769 5.8901 5.8901 6.1423 6.1423 6.2255 6.2255 6.3147 6.3147 7.1459 7.1459 9.8911 9.8911 9.9130 9.9130 10.5361 10.5361 10.9774 10.9774 11.6560 11.6560 11.7751 11.7751 11.8268 11.8268 12.1852 12.1852 12.3273 12.3273 12.5048 12.5048 14.4440 14.4440 14.5117 14.5117 15.8747 15.8747 17.7882 17.7882 18.4477 18.4477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 1633 PWs) bands (ev): 2.5752 2.5752 5.7567 5.7567 5.8897 5.8897 6.1685 6.1685 6.2466 6.2466 6.3546 6.3546 7.7718 7.7718 9.5869 9.5869 9.7623 9.7623 9.8592 9.8592 10.9927 10.9927 11.5034 11.5034 11.6553 11.6553 11.7561 11.7561 12.3404 12.3404 12.5519 12.5519 12.7622 12.7622 13.4212 13.4212 13.5396 13.5396 15.5046 15.5046 17.1001 17.1001 20.0169 20.0169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 1632 PWs) bands (ev): 2.9961 2.9961 5.7924 5.7924 5.8708 5.8708 6.1765 6.1765 6.2629 6.2629 6.3898 6.3898 7.8908 7.8908 8.8987 8.8987 9.7927 9.7927 9.8346 9.8346 10.9867 10.9867 11.2391 11.2391 11.5796 11.5796 11.6628 11.6628 12.3800 12.3800 12.5279 12.5279 12.5577 12.5577 12.8289 12.8289 13.2225 13.2225 15.2473 15.2473 16.2961 16.2961 21.9883 21.9885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1640 PWs) bands (ev): 3.4682 3.4682 5.8403 5.8403 5.9538 5.9538 6.2188 6.2188 6.3097 6.3097 6.4317 6.4317 7.3853 7.3853 8.1255 8.1255 9.7948 9.7948 10.0102 10.0102 11.0351 11.0351 11.2006 11.2006 11.5343 11.5343 11.6838 11.6838 12.0669 12.0669 12.1357 12.1357 12.3582 12.3582 12.9456 12.9456 13.1541 13.1541 15.4696 15.4696 16.8497 16.8497 22.0616 22.0616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 1624 PWs) bands (ev): 3.6675 3.6675 5.7905 5.7905 5.9573 5.9573 6.1921 6.1921 6.2890 6.2890 6.7614 6.7614 7.2525 7.2525 7.2653 7.2653 9.8336 9.8336 10.2259 10.2259 11.1653 11.1653 11.3133 11.3133 11.3777 11.3777 11.8468 11.8468 11.8981 11.8981 12.0509 12.0509 12.2797 12.2797 13.1371 13.1371 13.2198 13.2198 15.6233 15.6233 18.6528 18.6528 21.1339 21.1339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 1629 PWs) bands (ev): 3.4642 3.4642 5.6080 5.6080 5.8968 5.8968 6.1144 6.1144 6.2334 6.2334 6.4439 6.4439 6.8393 6.8393 8.4569 8.4569 10.1866 10.1866 10.3858 10.3858 11.0447 11.0447 11.3845 11.3845 11.4401 11.4401 11.8287 11.8287 12.0504 12.0504 12.1117 12.1117 12.2011 12.2011 13.3078 13.3078 13.8621 13.8621 15.7592 15.7592 19.1582 19.1582 19.5737 19.5737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1626 PWs) bands (ev): 2.9997 2.9997 5.5056 5.5056 5.8779 5.8779 6.0755 6.0755 6.2130 6.2130 6.3279 6.3279 6.7090 6.7090 9.6631 9.6631 10.4039 10.4039 10.6757 10.6757 10.8439 10.8439 11.5163 11.5163 11.6663 11.6663 11.7832 11.7832 11.9319 11.9319 12.0691 12.0691 12.2297 12.2297 14.1305 14.1305 14.9256 14.9256 15.9889 15.9889 17.4561 17.4561 17.8112 17.8112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1622 PWs) bands (ev): 3.2212 3.2212 5.1061 5.1061 5.8638 5.8638 6.0347 6.0347 6.2048 6.2048 6.3012 6.3012 6.5662 6.5662 10.4136 10.4136 10.4552 10.4552 10.7969 10.7969 10.8918 10.8918 11.4924 11.4924 11.6642 11.6642 11.7207 11.7207 11.7569 11.7569 11.9140 11.9140 11.9493 11.9493 15.5763 15.5763 15.5796 15.5796 15.6848 15.6848 16.6950 16.6950 16.7372 16.7372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1621 PWs) bands (ev): 3.2207 3.2207 5.3321 5.3321 5.8720 5.8720 6.0824 6.0824 6.2043 6.2043 6.3303 6.3303 6.6154 6.6154 9.9385 9.9385 10.2977 10.2977 10.4806 10.4806 10.9751 10.9751 11.4939 11.4939 11.5893 11.5893 11.8008 11.8008 11.8469 11.8469 12.0501 12.0501 12.0942 12.0942 14.2526 14.2526 14.5962 14.5962 15.9160 15.9160 17.6193 17.6193 17.9996 17.9996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 1623 PWs) bands (ev): 3.2981 3.2981 5.6774 5.6774 5.8795 5.8795 6.1986 6.1986 6.2151 6.2151 6.3992 6.3992 6.9715 6.9715 8.9276 8.9276 9.9515 9.9515 10.1169 10.1169 11.0861 11.0861 11.3819 11.3819 11.4747 11.4747 11.8027 11.8027 12.0500 12.0500 12.1828 12.1828 12.2823 12.2823 13.3889 13.3889 13.5440 13.5440 15.6600 15.6600 18.8280 18.8280 19.6879 19.6879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 1640 PWs) bands (ev): 3.4682 3.4682 5.8403 5.8403 5.9538 5.9538 6.2188 6.2188 6.3097 6.3097 6.4317 6.4317 7.3853 7.3853 8.1255 8.1255 9.7948 9.7948 10.0102 10.0102 11.0351 11.0351 11.2006 11.2006 11.5343 11.5343 11.6838 11.6838 12.0669 12.0669 12.1357 12.1357 12.3582 12.3582 12.9456 12.9456 13.1541 13.1541 15.4696 15.4696 16.8497 16.8497 22.0616 22.0616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1660 PWs) bands (ev): 3.5662 3.5662 5.8480 5.8480 6.1241 6.1241 6.2743 6.2743 6.4117 6.4117 6.4128 6.4128 6.9113 6.9113 8.2780 8.2780 9.9495 9.9495 10.0099 10.0099 11.0002 11.0002 11.0245 11.0245 11.5711 11.5711 11.6646 11.6646 11.9492 11.9492 12.0181 12.0181 12.3790 12.3790 12.8162 12.8162 13.1297 13.1297 15.2582 15.2582 16.2329 16.2329 23.6628 23.6629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1625 PWs) bands (ev): 1.6337 1.6337 5.8775 5.8775 5.9193 5.9193 6.1917 6.1917 6.2404 6.2404 6.3009 6.3009 8.1787 8.1787 9.5120 9.5120 9.5778 9.5778 10.7420 10.7420 10.9422 10.9422 11.9244 11.9244 12.0264 12.0264 12.1216 12.1216 12.3739 12.3739 12.6854 12.6854 13.6194 13.6194 14.6189 14.6189 14.7025 14.7025 15.9717 15.9717 17.4921 17.4921 18.2382 18.2382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9290 0.9290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1608 PWs) bands (ev): 1.4394 1.4394 5.9063 5.9063 5.9211 5.9211 6.2152 6.2152 6.2400 6.2400 6.2826 6.2826 8.3427 8.3427 9.3144 9.3144 9.6442 9.6442 10.8749 10.8749 10.9076 10.9076 11.9883 11.9883 12.1334 12.1334 12.2628 12.2628 12.4711 12.4711 12.6154 12.6154 13.9792 13.9792 14.3564 14.3564 15.7264 15.7264 16.2705 16.2705 17.5199 17.5199 18.3041 18.3041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1632 PWs) bands (ev): 2.1873 2.1873 5.8164 5.8164 5.9055 5.9055 6.1575 6.1575 6.2346 6.2346 6.3231 6.3231 7.7957 7.7957 9.2737 9.2737 9.9599 9.9599 10.4445 10.4445 10.9613 10.9613 11.6757 11.6757 11.7972 11.7972 11.9106 11.9106 12.3081 12.3081 12.4435 12.4435 13.2946 13.2946 13.5011 13.5011 14.2891 14.2891 16.2077 16.2077 17.8132 17.8132 17.9978 17.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1628 PWs) bands (ev): 2.9673 2.9673 5.6921 5.6921 5.8868 5.8868 6.1287 6.1287 6.2232 6.2232 6.3590 6.3590 7.1153 7.1153 9.1232 9.1232 9.9287 9.9287 10.4338 10.4338 11.0057 11.0057 11.4728 11.4728 11.5599 11.5599 11.8393 11.8393 12.0579 12.0579 12.2359 12.2359 12.4684 12.4684 13.4909 13.4909 13.8760 13.8760 16.6303 16.6303 17.4917 17.4917 19.2180 19.2180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1634 PWs) bands (ev): 3.4608 3.4608 5.5088 5.5088 5.8805 5.8805 6.1338 6.1338 6.2081 6.2081 6.4265 6.4265 6.6735 6.6735 9.1693 9.1693 9.6551 9.6551 10.6363 10.6363 11.0518 11.0518 11.3898 11.3898 11.4654 11.4654 11.8792 11.8792 11.9132 11.9132 12.1025 12.1025 12.1711 12.1711 13.5698 13.5698 13.7013 13.7013 16.7369 16.7369 17.2806 17.2806 20.0840 20.0840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0307 0.0307 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 1614 PWs) bands (ev): 2.4171 2.4171 5.7769 5.7769 5.8901 5.8901 6.1423 6.1423 6.2255 6.2255 6.3147 6.3147 7.1459 7.1459 9.8911 9.8911 9.9130 9.9130 10.5361 10.5361 10.9774 10.9774 11.6560 11.6560 11.7751 11.7751 11.8268 11.8268 12.1852 12.1852 12.3273 12.3273 12.5048 12.5048 14.4440 14.4440 14.5117 14.5117 15.8747 15.8747 17.7882 17.7882 18.4477 18.4477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 1626 PWs) bands (ev): 2.1296 2.1296 5.8521 5.8521 5.9004 5.9004 6.1454 6.1454 6.2289 6.2289 6.3042 6.3042 7.4577 7.4577 9.4144 9.4144 10.0503 10.0503 10.8228 10.8228 10.8623 10.8623 11.6664 11.6664 11.9660 11.9660 11.9787 11.9787 12.2202 12.2202 12.2640 12.2640 12.9419 12.9419 14.0862 14.0862 15.5241 15.5241 16.0071 16.0071 17.2896 17.2896 17.9955 17.9955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 1632 PWs) bands (ev): 2.1873 2.1873 5.8164 5.8164 5.9055 5.9055 6.1575 6.1575 6.2346 6.2346 6.3231 6.3231 7.7957 7.7957 9.2737 9.2737 9.9599 9.9599 10.4445 10.4445 10.9613 10.9613 11.6757 11.6757 11.7972 11.7972 11.9106 11.9106 12.3081 12.3081 12.4435 12.4435 13.2946 13.2946 13.5011 13.5011 14.2891 14.2891 16.2077 16.2077 17.8132 17.8132 17.9978 17.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1633 PWs) bands (ev): 2.5752 2.5752 5.7567 5.7567 5.8897 5.8897 6.1685 6.1685 6.2466 6.2466 6.3546 6.3546 7.7718 7.7718 9.5869 9.5869 9.7623 9.7623 9.8592 9.8592 10.9927 10.9927 11.5034 11.5034 11.6553 11.6553 11.7561 11.7561 12.3404 12.3404 12.5519 12.5519 12.7622 12.7622 13.4212 13.4212 13.5396 13.5396 15.5046 15.5046 17.1001 17.1001 20.0169 20.0169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 1634 PWs) bands (ev): 3.1653 3.1653 5.7730 5.7730 5.8755 5.8755 6.1911 6.1911 6.2481 6.2481 6.3861 6.3861 7.5445 7.5445 8.9176 8.9176 9.1735 9.1735 10.3006 10.3006 11.0435 11.0435 11.3377 11.3377 11.5394 11.5394 11.7229 11.7229 12.1738 12.1738 12.3366 12.3366 12.4220 12.4220 13.0691 13.0691 13.2909 13.2909 16.0162 16.0162 17.3420 17.3420 19.6209 19.6209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 1627 PWs) bands (ev): 3.6185 3.6185 5.7821 5.7821 5.9098 5.9098 6.2091 6.2091 6.2389 6.2389 6.6166 6.6166 7.0715 7.0715 8.1336 8.1336 8.9866 8.9866 10.6281 10.6281 11.1639 11.1639 11.3090 11.3090 11.4200 11.4200 11.7945 11.7945 11.9407 11.9407 12.0777 12.0777 12.2812 12.2812 13.1536 13.1536 13.1905 13.1905 16.4778 16.4778 18.8536 18.8536 19.0041 19.0041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 1633 PWs) bands (ev): 3.5185 3.5185 5.7272 5.7272 5.8999 5.8999 6.1444 6.1444 6.2368 6.2368 6.4947 6.4947 7.1948 7.1948 8.0879 8.0879 9.3387 9.3387 10.6741 10.6741 11.1368 11.1368 11.3346 11.3346 11.4170 11.4170 11.8019 11.8019 12.0443 12.0443 12.1341 12.1341 12.2454 12.2454 13.1503 13.1503 13.4128 13.4128 16.8040 16.8040 18.1887 18.1887 19.8177 19.8177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 1628 PWs) bands (ev): 2.9673 2.9673 5.6921 5.6921 5.8868 5.8868 6.1287 6.1287 6.2232 6.2232 6.3590 6.3590 7.1153 7.1153 9.1232 9.1232 9.9287 9.9287 10.4338 10.4338 11.0057 11.0057 11.4728 11.4728 11.5599 11.5599 11.8393 11.8393 12.0579 12.0579 12.2359 12.2359 12.4684 12.4684 13.4909 13.4909 13.8760 13.8760 16.6303 16.6303 17.4917 17.4917 19.2180 19.2180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1621 PWs) bands (ev): 3.2207 3.2207 5.3321 5.3321 5.8720 5.8720 6.0824 6.0824 6.2043 6.2043 6.3303 6.3303 6.6154 6.6154 9.9385 9.9385 10.2977 10.2977 10.4806 10.4806 10.9751 10.9751 11.4939 11.4939 11.5893 11.5893 11.8008 11.8008 11.8469 11.8469 12.0501 12.0501 12.0942 12.0942 14.2526 14.2526 14.5962 14.5962 15.9160 15.9160 17.6193 17.6193 17.9996 17.9996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 1626 PWs) bands (ev): 2.9997 2.9997 5.5056 5.5056 5.8779 5.8779 6.0755 6.0755 6.2130 6.2130 6.3279 6.3279 6.7090 6.7090 9.6631 9.6631 10.4039 10.4039 10.6757 10.6757 10.8439 10.8439 11.5163 11.5163 11.6663 11.6663 11.7832 11.7832 11.9319 11.9319 12.0691 12.0691 12.2297 12.2297 14.1305 14.1305 14.9256 14.9256 15.9889 15.9889 17.4561 17.4561 17.8112 17.8112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 1628 PWs) bands (ev): 2.9673 2.9673 5.6921 5.6921 5.8868 5.8868 6.1287 6.1287 6.2232 6.2232 6.3590 6.3590 7.1153 7.1153 9.1232 9.1232 9.9287 9.9287 10.4338 10.4338 11.0057 11.0057 11.4728 11.4728 11.5599 11.5599 11.8393 11.8393 12.0579 12.0579 12.2359 12.2359 12.4684 12.4684 13.4909 13.4909 13.8760 13.8760 16.6303 16.6303 17.4917 17.4917 19.2180 19.2180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1634 PWs) bands (ev): 3.1653 3.1653 5.7730 5.7730 5.8755 5.8755 6.1911 6.1911 6.2481 6.2481 6.3861 6.3861 7.5445 7.5445 8.9176 8.9176 9.1735 9.1735 10.3006 10.3006 11.0435 11.0435 11.3377 11.3377 11.5394 11.5394 11.7229 11.7229 12.1738 12.1738 12.3366 12.3366 12.4220 12.4220 13.0691 13.0691 13.2909 13.2909 16.0162 16.0162 17.3420 17.3420 19.6209 19.6209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 1640 PWs) bands (ev): 3.4682 3.4682 5.8403 5.8403 5.9538 5.9538 6.2188 6.2188 6.3097 6.3097 6.4317 6.4317 7.3853 7.3853 8.1255 8.1255 9.7948 9.7948 10.0102 10.0102 11.0351 11.0351 11.2006 11.2006 11.5343 11.5343 11.6838 11.6838 12.0669 12.0669 12.1357 12.1357 12.3582 12.3582 12.9456 12.9456 13.1541 13.1541 15.4696 15.4696 16.8497 16.8497 22.0616 22.0616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 1636 PWs) bands (ev): 3.6486 3.6486 5.8329 5.8329 6.0023 6.0023 6.2299 6.2299 6.3207 6.3207 6.8616 6.8616 6.9490 6.9490 7.8451 7.8451 9.1109 9.1109 10.4682 10.4682 11.0755 11.0755 11.2140 11.2140 11.5635 11.5635 11.6860 11.6860 11.9049 11.9049 12.0309 12.0309 12.3398 12.3398 12.9540 12.9540 13.1241 13.1241 15.9587 15.9587 17.1851 17.1851 21.0117 21.0117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1627 PWs) bands (ev): 3.6185 3.6185 5.7821 5.7821 5.9098 5.9098 6.2091 6.2091 6.2389 6.2389 6.6166 6.6166 7.0715 7.0715 8.1336 8.1336 8.9866 8.9866 10.6281 10.6281 11.1639 11.1639 11.3090 11.3090 11.4200 11.4200 11.7945 11.7945 11.9407 11.9407 12.0777 12.0777 12.2812 12.2812 13.1536 13.1536 13.1905 13.1905 16.4778 16.4778 18.8536 18.8536 19.0041 19.0041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 1634 PWs) bands (ev): 3.4608 3.4608 5.5088 5.5088 5.8805 5.8805 6.1338 6.1338 6.2081 6.2081 6.4265 6.4265 6.6735 6.6735 9.1693 9.1693 9.6551 9.6551 10.6363 10.6363 11.0518 11.0518 11.3898 11.3898 11.4654 11.4654 11.8792 11.8792 11.9132 11.9132 12.1025 12.1025 12.1711 12.1711 13.5698 13.5698 13.7013 13.7013 16.7369 16.7369 17.2806 17.2806 20.0840 20.0840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0307 0.0307 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 1623 PWs) bands (ev): 3.2981 3.2981 5.6774 5.6774 5.8795 5.8795 6.1986 6.1986 6.2151 6.2151 6.3992 6.3992 6.9715 6.9715 8.9276 8.9276 9.9515 9.9515 10.1169 10.1169 11.0861 11.0861 11.3819 11.3819 11.4747 11.4747 11.8027 11.8027 12.0500 12.0500 12.1828 12.1828 12.2823 12.2823 13.3889 13.3889 13.5440 13.5440 15.6600 15.6600 18.8280 18.8280 19.6879 19.6879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 1628 PWs) bands (ev): 2.9673 2.9673 5.6921 5.6921 5.8868 5.8868 6.1287 6.1287 6.2232 6.2232 6.3590 6.3590 7.1153 7.1153 9.1232 9.1232 9.9287 9.9287 10.4338 10.4338 11.0057 11.0057 11.4728 11.4728 11.5599 11.5599 11.8393 11.8393 12.0579 12.0579 12.2359 12.2359 12.4684 12.4684 13.4909 13.4909 13.8760 13.8760 16.6303 16.6303 17.4917 17.4917 19.2180 19.2180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1624 PWs) bands (ev): 2.8329 2.8329 5.7379 5.7379 5.9032 5.9032 6.0823 6.0823 6.2296 6.2296 6.3498 6.3498 7.3042 7.3042 8.6605 8.6605 10.3755 10.3755 10.5531 10.5531 10.8328 10.8328 11.4511 11.4511 11.6639 11.6639 11.8901 11.8901 12.0420 12.0420 12.2044 12.2044 12.7140 12.7140 13.2987 13.2987 14.5249 14.5249 15.9155 15.9155 18.2671 18.2671 19.2198 19.2198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1627 PWs) bands (ev): 3.6185 3.6185 5.7821 5.7821 5.9098 5.9098 6.2091 6.2091 6.2389 6.2389 6.6166 6.6166 7.0715 7.0715 8.1336 8.1336 8.9866 8.9866 10.6281 10.6281 11.1639 11.1639 11.3090 11.3090 11.4200 11.4200 11.7945 11.7945 11.9407 11.9407 12.0777 12.0777 12.2812 12.2812 13.1536 13.1536 13.1905 13.1905 16.4778 16.4778 18.8536 18.8536 19.0041 19.0041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 1628 PWs) bands (ev): 3.7409 3.7409 5.8106 5.8106 5.9438 5.9438 6.2133 6.2133 6.2392 6.2392 6.8806 6.8806 7.5672 7.5672 7.8410 7.8410 7.8879 7.8879 10.8296 10.8296 11.2049 11.2049 11.2558 11.2558 11.5075 11.5075 11.7395 11.7395 11.7737 11.7737 12.0697 12.0697 12.2917 12.2917 13.0780 13.0780 13.0939 13.0939 17.8568 17.8568 18.1461 18.1461 19.5845 19.5845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 1629 PWs) bands (ev): 3.4642 3.4642 5.6080 5.6080 5.8968 5.8968 6.1144 6.1144 6.2334 6.2334 6.4439 6.4439 6.8393 6.8393 8.4569 8.4569 10.1866 10.1866 10.3858 10.3858 11.0447 11.0447 11.3845 11.3845 11.4401 11.4401 11.8287 11.8287 12.0504 12.0504 12.1117 12.1117 12.2011 12.2011 13.3078 13.3078 13.8621 13.8621 15.7592 15.7592 19.1582 19.1582 19.5737 19.5737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1634 PWs) bands (ev): 3.4608 3.4608 5.5088 5.5088 5.8805 5.8805 6.1338 6.1338 6.2081 6.2081 6.4265 6.4265 6.6735 6.6735 9.1693 9.1693 9.6551 9.6551 10.6363 10.6363 11.0518 11.0518 11.3898 11.3898 11.4654 11.4654 11.8792 11.8792 11.9132 11.9132 12.1025 12.1025 12.1711 12.1711 13.5698 13.5698 13.7013 13.7013 16.7369 16.7369 17.2806 17.2806 20.0840 20.0840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0307 0.0307 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 1633 PWs) bands (ev): 3.5185 3.5185 5.7272 5.7272 5.8999 5.8999 6.1444 6.1444 6.2368 6.2368 6.4947 6.4947 7.1948 7.1948 8.0879 8.0879 9.3387 9.3387 10.6741 10.6741 11.1368 11.1368 11.3346 11.3346 11.4170 11.4170 11.8019 11.8019 12.0443 12.0443 12.1341 12.1341 12.2454 12.2454 13.1503 13.1503 13.4128 13.4128 16.8040 16.8040 18.1887 18.1887 19.8177 19.8177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 1627 PWs) bands (ev): 3.6185 3.6185 5.7821 5.7821 5.9098 5.9098 6.2091 6.2091 6.2389 6.2389 6.6166 6.6166 7.0715 7.0715 8.1336 8.1336 8.9866 8.9866 10.6281 10.6281 11.1639 11.1639 11.3090 11.3090 11.4200 11.4200 11.7945 11.7945 11.9407 11.9407 12.0777 12.0777 12.2812 12.2812 13.1536 13.1536 13.1905 13.1905 16.4778 16.4778 18.8536 18.8536 19.0041 19.0041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 1624 PWs) bands (ev): 3.6675 3.6675 5.7905 5.7905 5.9573 5.9573 6.1921 6.1921 6.2890 6.2890 6.7614 6.7614 7.2525 7.2525 7.2653 7.2653 9.8336 9.8336 10.2259 10.2259 11.1653 11.1653 11.3133 11.3133 11.3777 11.3777 11.8468 11.8468 11.8981 11.8981 12.0509 12.0509 12.2797 12.2797 13.1371 13.1371 13.2198 13.2198 15.6233 15.6233 18.6528 18.6528 21.1339 21.1339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.6543 ev ! total energy = -361.29662552 Ry Harris-Foulkes estimate = -361.29662552 Ry estimated scf accuracy < 6.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -90.89983771 Ry hartree contribution = 96.56937521 Ry xc contribution = -137.74660923 Ry ewald contribution = -229.21951433 Ry smearing contrib. (-TS) = -0.00003946 Ry convergence has been achieved in 10 iterations Writing output data file ZnNi2Ge.save init_run : 1.36s CPU 1.48s WALL ( 1 calls) electrons : 37.12s CPU 38.21s WALL ( 1 calls) Called by init_run: wfcinit : 1.16s CPU 1.25s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 31.04s CPU 31.92s WALL ( 10 calls) sum_band : 5.58s CPU 5.70s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.03s WALL ( 11 calls) newd : 0.46s CPU 0.47s WALL ( 11 calls) mix_rho : 0.01s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 1365 calls) cegterg : 29.92s CPU 30.60s WALL ( 650 calls) Called by sum_band: sum_band:bec : 2.00s CPU 2.03s WALL ( 650 calls) addusdens : 0.18s CPU 0.18s WALL ( 10 calls) Called by *egterg: h_psi : 16.68s CPU 17.21s WALL ( 2595 calls) s_psi : 1.26s CPU 1.30s WALL ( 2595 calls) g_psi : 0.04s CPU 0.03s WALL ( 1880 calls) cdiaghg : 10.78s CPU 10.92s WALL ( 2530 calls) cegterg:over : 0.74s CPU 0.75s WALL ( 1880 calls) cegterg:upda : 0.46s CPU 0.50s WALL ( 1880 calls) cegterg:last : 0.26s CPU 0.22s WALL ( 650 calls) cdiaghg:chol : 0.63s CPU 0.59s WALL ( 2530 calls) cdiaghg:inve : 0.28s CPU 0.30s WALL ( 2530 calls) cdiaghg:para : 0.57s CPU 0.64s WALL ( 5060 calls) Called by h_psi: h_psi:vloc : 13.96s CPU 14.39s WALL ( 2595 calls) h_psi:vnl : 2.70s CPU 2.80s WALL ( 2595 calls) add_vuspsi : 1.50s CPU 1.54s WALL ( 2595 calls) General routines calbec : 1.56s CPU 1.65s WALL ( 3245 calls) fft : 0.06s CPU 0.06s WALL ( 325 calls) ffts : 0.01s CPU 0.01s WALL ( 84 calls) fftw : 15.44s CPU 15.93s WALL ( 376264 calls) interpolate : 0.02s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 7.61s CPU 8.09s WALL ( 376673 calls) PWSCF : 42.23s CPU 45.08s WALL This run was terminated on: 18:36: 8 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=