Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:36 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 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 32 26 8 736 547 91 Max 33 27 9 742 566 93 Sum 1165 967 295 26565 19987 3287 bravais-lattice index = 14 lattice parameter (alat) = 7.2587 a.u. unit-cell volume = 270.4355 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 7.258712 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Na 9.00 22.98980 Na( 1.00) N 5.00 14.00670 N( 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: 26565 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 19987 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 144, 40) NL pseudopotentials 0.06 Mb ( 72, 56) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 737) G-vector shells 0.00 Mb ( 242) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 144, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.07 Mb ( 56, 2, 40) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 31.98112, renormalised to 32.00000 Starting wfc are 38 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 2.2 secs per-process dynamical memory: 13.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 6.0 secs total energy = -311.60922752 Ry Harris-Foulkes estimate = -312.48522043 Ry estimated scf accuracy < 1.11443926 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-03, avg # of iterations = 2.8 total cpu time spent up to now is 9.7 secs total energy = -311.78895571 Ry Harris-Foulkes estimate = -312.73716586 Ry estimated scf accuracy < 2.27407681 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-03, avg # of iterations = 2.0 total cpu time spent up to now is 13.1 secs total energy = -312.17792670 Ry Harris-Foulkes estimate = -312.18035327 Ry estimated scf accuracy < 0.00816695 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-05, avg # of iterations = 2.7 total cpu time spent up to now is 16.8 secs total energy = -312.17804075 Ry Harris-Foulkes estimate = -312.17920969 Ry estimated scf accuracy < 0.00264212 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-06, avg # of iterations = 2.1 total cpu time spent up to now is 20.0 secs total energy = -312.17820825 Ry Harris-Foulkes estimate = -312.17820837 Ry estimated scf accuracy < 0.00000389 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 3.1 total cpu time spent up to now is 24.6 secs total energy = -312.17821014 Ry Harris-Foulkes estimate = -312.17821083 Ry estimated scf accuracy < 0.00000146 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-09, avg # of iterations = 2.0 total cpu time spent up to now is 27.8 secs total energy = -312.17821023 Ry Harris-Foulkes estimate = -312.17821025 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-11, avg # of iterations = 2.0 total cpu time spent up to now is 31.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2445 PWs) bands (ev): -44.8628 -44.8628 -43.0314 -43.0314 -42.9437 -42.9437 -16.9650 -16.9650 -16.7889 -16.7889 -16.7889 -16.7889 -15.2463 -15.2463 -15.0723 -15.0723 -15.0723 -15.0723 -14.9302 -14.9302 -14.7502 -14.7502 -14.7502 -14.7502 -3.1314 -3.1314 8.6406 8.6406 8.6577 8.6577 8.6577 8.6577 10.7093 10.7093 18.1664 18.1665 18.2012 18.2012 18.2012 18.2012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 2526 PWs) bands (ev): -44.8604 -44.8604 -43.0299 -43.0299 -42.9480 -42.9480 -16.9713 -16.9713 -16.7978 -16.7978 -16.7957 -16.7957 -15.2285 -15.2285 -15.0592 -15.0592 -15.0565 -15.0565 -14.9451 -14.9451 -14.7758 -14.7758 -14.7599 -14.7599 -3.0355 -3.0355 7.9823 7.9823 8.6151 8.6151 8.6266 8.6266 11.4849 11.4849 17.8752 17.8752 18.1584 18.1584 18.1779 18.1779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2523 PWs) bands (ev): -44.8541 -44.8541 -43.0244 -43.0244 -42.9598 -42.9598 -16.9844 -16.9844 -16.8163 -16.8163 -16.8103 -16.8103 -15.1841 -15.1841 -15.0279 -15.0279 -15.0224 -15.0224 -14.9738 -14.9738 -14.8312 -14.8312 -14.7862 -14.7862 -2.7998 -2.7998 7.0220 7.0220 8.5420 8.5420 8.5539 8.5539 12.6935 12.6935 17.1800 17.1800 17.5745 17.5745 17.5946 17.5946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2500 PWs) bands (ev): -44.8478 -44.8478 -43.0133 -43.0133 -42.9769 -42.9769 -16.9968 -16.9968 -16.8335 -16.8335 -16.8244 -16.8244 -15.1428 -15.1428 -15.0427 -15.0427 -14.9764 -14.9764 -14.9633 -14.9633 -14.8790 -14.8790 -14.8218 -14.8218 -2.5566 -2.5566 6.3414 6.3414 8.4718 8.4718 8.4839 8.4839 13.6410 13.6410 16.4544 16.4544 17.1270 17.1270 17.1501 17.1501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2512 PWs) bands (ev): -44.8453 -44.8453 -43.0000 -43.0000 -42.9928 -42.9928 -17.0020 -17.0020 -16.8405 -16.8405 -16.8302 -16.8302 -15.1326 -15.1326 -15.0447 -15.0447 -14.9623 -14.9623 -14.9501 -14.9501 -14.8931 -14.8931 -14.8441 -14.8441 -2.4532 -2.4532 6.0969 6.0969 8.4434 8.4434 8.4557 8.4557 14.0404 14.0404 16.0885 16.0885 16.9736 16.9736 16.9978 16.9978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 2526 PWs) bands (ev): -44.8604 -44.8604 -43.0299 -43.0299 -42.9480 -42.9480 -16.9713 -16.9713 -16.7978 -16.7978 -16.7957 -16.7957 -15.2285 -15.2285 -15.0592 -15.0592 -15.0565 -15.0565 -14.9451 -14.9451 -14.7758 -14.7758 -14.7599 -14.7599 -3.0355 -3.0355 7.9823 7.9823 8.6151 8.6151 8.6266 8.6266 11.4849 11.4849 17.8752 17.8752 18.1584 18.1584 18.1779 18.1779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2541 PWs) bands (ev): -44.8596 -44.8596 -43.0297 -43.0297 -42.9492 -42.9492 -16.9737 -16.9737 -16.8061 -16.8061 -16.7921 -16.7921 -15.2234 -15.2234 -15.0678 -15.0678 -15.0351 -15.0351 -14.9577 -14.9577 -14.7910 -14.7910 -14.7500 -14.7500 -3.0051 -3.0051 7.8984 7.8984 8.5629 8.5629 8.5728 8.5728 11.6942 11.6942 17.7462 17.7462 17.7720 17.7720 18.3755 18.3755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2526 PWs) bands (ev): -44.8545 -44.8545 -43.0260 -43.0260 -42.9578 -42.9578 -16.9850 -16.9850 -16.8246 -16.8246 -16.7999 -16.7999 -15.1903 -15.1903 -15.0539 -15.0539 -15.0087 -15.0087 -14.9802 -14.9802 -14.8278 -14.8278 -14.7624 -14.7624 -2.8203 -2.8203 7.2097 7.2097 8.4713 8.4713 8.4847 8.4847 12.6516 12.6516 16.9542 16.9542 17.3257 17.3257 18.1960 18.1960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2502 PWs) bands (ev): -44.8482 -44.8482 -43.0173 -43.0173 -42.9725 -42.9725 -16.9976 -16.9976 -16.8410 -16.8410 -16.8152 -16.8152 -15.1514 -15.1514 -15.0770 -15.0770 -15.0055 -15.0055 -14.9292 -14.9292 -14.8663 -14.8663 -14.7924 -14.7924 -2.5848 -2.5848 6.5786 6.5786 8.3184 8.3184 8.4156 8.4156 13.6422 13.6422 16.1834 16.1834 17.1233 17.1233 17.6684 17.6684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2497 PWs) bands (ev): -44.8444 -44.8444 -43.0037 -43.0037 -42.9899 -42.9899 -17.0046 -17.0046 -16.8469 -16.8469 -16.8289 -16.8289 -15.1443 -15.1443 -15.0848 -15.0848 -14.9759 -14.9759 -14.9259 -14.9259 -14.8669 -14.8669 -14.8239 -14.8239 -2.4372 -2.4372 6.2600 6.2600 8.1817 8.1817 8.4018 8.4018 14.3693 14.3693 15.5372 15.5372 17.1523 17.1523 17.2944 17.2944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2499 PWs) bands (ev): -44.8453 -44.8453 -43.0078 -43.0078 -42.9849 -42.9849 -17.0024 -17.0024 -16.8408 -16.8408 -16.8311 -16.8311 -15.1452 -15.1452 -15.0782 -15.0782 -14.9704 -14.9704 -14.9347 -14.9347 -14.8839 -14.8839 -14.8095 -14.8095 -2.4696 -2.4696 6.3321 6.3321 8.1482 8.1482 8.4491 8.4491 14.2649 14.2649 15.7055 15.7055 17.1804 17.1804 17.2216 17.2216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2506 PWs) bands (ev): -44.8503 -44.8503 -43.0202 -43.0202 -42.9676 -42.9676 -16.9924 -16.9924 -16.8286 -16.8286 -16.8179 -16.8179 -15.1649 -15.1649 -15.0503 -15.0503 -15.0036 -15.0036 -14.9540 -14.9540 -14.8698 -14.8698 -14.7804 -14.7804 -2.6613 -2.6613 6.7664 6.7664 8.2484 8.2484 8.5335 8.5335 13.4019 13.4019 16.6041 16.6041 17.3194 17.3194 17.3620 17.3620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2521 PWs) bands (ev): -44.8566 -44.8566 -43.0272 -43.0272 -42.9545 -42.9545 -16.9796 -16.9796 -16.8118 -16.8118 -16.8021 -16.8021 -15.2030 -15.2030 -15.0505 -15.0505 -15.0197 -15.0197 -14.9711 -14.9711 -14.8172 -14.8172 -14.7629 -14.7629 -2.8948 -2.8948 7.4247 7.4247 8.4479 8.4479 8.6064 8.6064 12.3075 12.3075 17.5704 17.5704 17.6157 17.6158 17.8128 18.5822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2523 PWs) bands (ev): -44.8541 -44.8541 -43.0244 -43.0244 -42.9598 -42.9598 -16.9844 -16.9844 -16.8163 -16.8163 -16.8103 -16.8103 -15.1841 -15.1841 -15.0279 -15.0279 -15.0224 -15.0224 -14.9738 -14.9738 -14.8312 -14.8312 -14.7862 -14.7862 -2.7998 -2.7998 7.0220 7.0220 8.5420 8.5420 8.5539 8.5539 12.6935 12.6935 17.1800 17.1800 17.5745 17.5745 17.5946 17.5946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2526 PWs) bands (ev): -44.8545 -44.8545 -43.0260 -43.0260 -42.9578 -42.9578 -16.9850 -16.9850 -16.8246 -16.8246 -16.7999 -16.7999 -15.1903 -15.1903 -15.0539 -15.0539 -15.0087 -15.0087 -14.9802 -14.9802 -14.8278 -14.8278 -14.7624 -14.7624 -2.8203 -2.8203 7.2097 7.2097 8.4713 8.4713 8.4847 8.4847 12.6516 12.6516 16.9542 16.9542 17.3257 17.3257 18.1960 18.1960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2525 PWs) bands (ev): -44.8512 -44.8512 -43.0251 -43.0251 -42.9618 -42.9618 -16.9952 -16.9952 -16.8456 -16.8456 -16.7942 -16.7942 -15.1734 -15.1734 -15.0921 -15.0921 -15.0358 -15.0358 -14.9313 -14.9313 -14.8347 -14.8347 -14.7515 -14.7515 -2.7100 -2.7100 7.0104 7.0104 8.3788 8.3788 8.3857 8.3857 12.9903 12.9903 16.4759 16.4759 16.8180 16.8180 18.7765 18.7776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 2496 PWs) bands (ev): -44.8462 -44.8462 -43.0202 -43.0202 -42.9715 -42.9715 -17.0074 -17.0074 -16.8639 -16.8639 -16.7999 -16.7999 -15.1646 -15.1646 -15.1402 -15.1402 -15.0182 -15.0182 -14.8733 -14.8733 -14.8527 -14.8527 -14.7645 -14.7645 -2.5334 -2.5334 6.6975 6.6975 8.1729 8.1729 8.3061 8.3061 13.4178 13.4178 16.2595 16.2595 16.6076 16.6076 18.5613 18.5613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 2504 PWs) bands (ev): -44.8424 -44.8424 -43.0102 -43.0102 -42.9852 -42.9852 -17.0140 -17.0140 -16.8699 -16.8699 -16.8148 -16.8148 -15.2024 -15.2024 -15.1138 -15.1138 -14.9921 -14.9921 -14.8896 -14.8896 -14.8228 -14.8228 -14.7908 -14.7908 -2.3946 -2.3946 6.5848 6.5848 7.7786 7.7786 8.2928 8.2928 13.9185 13.9185 15.8991 15.8991 17.0331 17.0331 18.0804 18.0804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2509 PWs) bands (ev): -44.8420 -44.8420 -43.0003 -43.0003 -42.9956 -42.9956 -17.0117 -17.0117 -16.8603 -16.8603 -16.8292 -16.8292 -15.1940 -15.1940 -15.1040 -15.1040 -14.9629 -14.9629 -14.9274 -14.9274 -14.8379 -14.8379 -14.7866 -14.7866 -2.3752 -2.3752 6.6541 6.6541 7.5136 7.5136 8.3494 8.3494 14.5843 14.5843 15.3758 15.3758 17.2633 17.2633 17.6902 17.6902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2517 PWs) bands (ev): -44.8453 -44.8453 -43.0122 -43.0122 -42.9805 -42.9805 -17.0031 -17.0031 -16.8418 -16.8418 -16.8319 -16.8319 -15.1625 -15.1625 -15.0953 -15.0953 -14.9751 -14.9751 -14.9196 -14.9196 -14.8895 -14.8895 -14.7761 -14.7761 -2.4859 -2.4859 6.6738 6.6738 7.7466 7.7466 8.4485 8.4485 14.4278 14.4278 15.6095 15.6095 17.1628 17.1628 17.4425 17.4425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2506 PWs) bands (ev): -44.8503 -44.8503 -43.0202 -43.0202 -42.9676 -42.9676 -16.9924 -16.9924 -16.8286 -16.8286 -16.8179 -16.8179 -15.1649 -15.1649 -15.0503 -15.0503 -15.0036 -15.0036 -14.9540 -14.9540 -14.8698 -14.8698 -14.7804 -14.7804 -2.6613 -2.6613 6.7664 6.7664 8.2484 8.2484 8.5335 8.5335 13.4019 13.4019 16.6041 16.6041 17.3194 17.3194 17.3620 17.3620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2500 PWs) bands (ev): -44.8478 -44.8478 -43.0133 -43.0133 -42.9769 -42.9769 -16.9968 -16.9968 -16.8335 -16.8335 -16.8244 -16.8244 -15.1428 -15.1428 -15.0427 -15.0427 -14.9764 -14.9764 -14.9633 -14.9633 -14.8790 -14.8790 -14.8218 -14.8218 -2.5566 -2.5566 6.3414 6.3414 8.4718 8.4718 8.4839 8.4839 13.6410 13.6410 16.4544 16.4544 17.1270 17.1270 17.1501 17.1501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2502 PWs) bands (ev): -44.8482 -44.8482 -43.0173 -43.0173 -42.9725 -42.9725 -16.9976 -16.9976 -16.8410 -16.8410 -16.8152 -16.8152 -15.1514 -15.1514 -15.0770 -15.0770 -15.0055 -15.0055 -14.9292 -14.9292 -14.8663 -14.8663 -14.7924 -14.7924 -2.5848 -2.5848 6.5786 6.5786 8.3184 8.3184 8.4156 8.4156 13.6422 13.6422 16.1834 16.1834 17.1233 17.1233 17.6684 17.6684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2496 PWs) bands (ev): -44.8462 -44.8462 -43.0202 -43.0202 -42.9715 -42.9715 -17.0074 -17.0074 -16.8639 -16.8639 -16.7999 -16.7999 -15.1646 -15.1646 -15.1402 -15.1402 -15.0182 -15.0182 -14.8733 -14.8733 -14.8527 -14.8527 -14.7645 -14.7645 -2.5334 -2.5334 6.6975 6.6975 8.1729 8.1729 8.3061 8.3061 13.4178 13.4178 16.2595 16.2595 16.6076 16.6076 18.5613 18.5613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 2490 PWs) bands (ev): -44.8429 -44.8429 -43.0204 -43.0204 -42.9745 -42.9745 -17.0196 -17.0196 -16.8845 -16.8845 -16.7913 -16.7913 -15.2400 -15.2400 -15.1262 -15.1262 -15.0079 -15.0079 -14.8561 -14.8561 -14.8182 -14.8182 -14.7583 -14.7583 -2.4330 -2.4330 6.5751 6.5751 8.2144 8.2144 8.2187 8.2187 12.9673 12.9673 16.0216 16.0216 16.9234 16.9234 19.1161 19.1183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2492 PWs) bands (ev): -44.8403 -44.8403 -43.0161 -43.0161 -42.9813 -42.9813 -17.0255 -17.0255 -16.8920 -16.8920 -16.7969 -16.7969 -15.2750 -15.2750 -15.1099 -15.1099 -14.9923 -14.9923 -14.8717 -14.8717 -14.7845 -14.7845 -14.7698 -14.7698 -2.3465 -2.3465 6.5832 6.5832 7.9194 7.9194 8.1923 8.1923 13.0135 13.0135 16.0124 16.0124 17.3704 17.3704 18.9115 18.9115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2502 PWs) bands (ev): -44.8400 -44.8400 -43.0072 -43.0072 -42.9906 -42.9906 -17.0217 -17.0217 -16.8824 -16.8824 -16.8135 -16.8135 -15.2537 -15.2537 -15.1047 -15.1047 -14.9791 -14.9791 -14.8962 -14.8962 -14.7960 -14.7960 -14.7753 -14.7753 -2.3243 -2.3243 6.8700 6.8700 7.3167 7.3167 8.2447 8.2447 13.6174 13.6174 16.1252 16.1252 17.4878 17.4878 18.3541 18.3542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2509 PWs) bands (ev): -44.8420 -44.8420 -43.0003 -43.0003 -42.9956 -42.9956 -17.0117 -17.0117 -16.8603 -16.8603 -16.8292 -16.8292 -15.1940 -15.1940 -15.1040 -15.1040 -14.9629 -14.9629 -14.9274 -14.9274 -14.8379 -14.8379 -14.7866 -14.7866 -2.3752 -2.3752 6.6541 6.6541 7.5136 7.5136 8.3494 8.3494 14.5843 14.5843 15.3758 15.3758 17.2633 17.2633 17.6902 17.6902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2499 PWs) bands (ev): -44.8453 -44.8453 -43.0078 -43.0078 -42.9849 -42.9849 -17.0024 -17.0024 -16.8408 -16.8408 -16.8311 -16.8311 -15.1452 -15.1452 -15.0782 -15.0782 -14.9704 -14.9704 -14.9347 -14.9347 -14.8839 -14.8839 -14.8095 -14.8095 -2.4696 -2.4696 6.3321 6.3321 8.1482 8.1482 8.4491 8.4491 14.2649 14.2649 15.7055 15.7055 17.1804 17.1804 17.2216 17.2216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2512 PWs) bands (ev): -44.8453 -44.8453 -43.0000 -43.0000 -42.9928 -42.9928 -17.0020 -17.0020 -16.8405 -16.8405 -16.8302 -16.8302 -15.1326 -15.1326 -15.0447 -15.0447 -14.9623 -14.9623 -14.9501 -14.9501 -14.8931 -14.8931 -14.8441 -14.8441 -2.4532 -2.4532 6.0969 6.0969 8.4434 8.4434 8.4557 8.4557 14.0404 14.0404 16.0885 16.0885 16.9736 16.9736 16.9978 16.9978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 2497 PWs) bands (ev): -44.8444 -44.8444 -43.0037 -43.0037 -42.9899 -42.9899 -17.0046 -17.0046 -16.8469 -16.8469 -16.8289 -16.8289 -15.1443 -15.1443 -15.0848 -15.0848 -14.9759 -14.9759 -14.9259 -14.9259 -14.8669 -14.8669 -14.8239 -14.8239 -2.4372 -2.4372 6.2600 6.2600 8.1817 8.1817 8.4018 8.4018 14.3693 14.3693 15.5372 15.5372 17.1523 17.1523 17.2944 17.2944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2504 PWs) bands (ev): -44.8424 -44.8424 -43.0102 -43.0102 -42.9852 -42.9852 -17.0140 -17.0140 -16.8699 -16.8699 -16.8148 -16.8148 -15.2024 -15.2024 -15.1138 -15.1138 -14.9921 -14.9921 -14.8896 -14.8896 -14.8228 -14.8228 -14.7908 -14.7908 -2.3946 -2.3946 6.5848 6.5848 7.7786 7.7786 8.2928 8.2928 13.9185 13.9185 15.8991 15.8991 17.0331 17.0331 18.0804 18.0804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2492 PWs) bands (ev): -44.8403 -44.8403 -43.0161 -43.0161 -42.9813 -42.9813 -17.0255 -17.0255 -16.8920 -16.8920 -16.7969 -16.7969 -15.2750 -15.2750 -15.1099 -15.1099 -14.9923 -14.9923 -14.8717 -14.8717 -14.7845 -14.7845 -14.7698 -14.7698 -2.3465 -2.3465 6.5832 6.5832 7.9194 7.9194 8.1923 8.1923 13.0135 13.0135 16.0124 16.0124 17.3704 17.3704 18.9115 18.9116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2498 PWs) bands (ev): -44.8395 -44.8395 -43.0184 -43.0184 -42.9798 -42.9798 -17.0306 -17.0306 -16.9007 -16.9007 -16.7890 -16.7890 -15.3054 -15.3054 -15.1060 -15.1060 -14.9888 -14.9888 -14.8680 -14.8680 -14.7686 -14.7686 -14.7644 -14.7644 -2.3252 -2.3252 6.4837 6.4837 8.1511 8.1511 8.1545 8.1545 12.6132 12.6132 15.7188 15.7188 17.7613 17.7613 19.2511 19.2515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 2526 PWs) bands (ev): -44.8545 -44.8545 -43.0260 -43.0260 -42.9578 -42.9578 -16.9850 -16.9850 -16.8246 -16.8246 -16.7999 -16.7999 -15.1903 -15.1903 -15.0539 -15.0539 -15.0087 -15.0087 -14.9802 -14.9802 -14.8278 -14.8278 -14.7624 -14.7624 -2.8203 -2.8203 7.2097 7.2097 8.4713 8.4713 8.4847 8.4847 12.6516 12.6516 16.9542 16.9542 17.3257 17.3257 18.1960 18.1960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2521 PWs) bands (ev): -44.8566 -44.8566 -43.0272 -43.0272 -42.9545 -42.9545 -16.9796 -16.9796 -16.8118 -16.8118 -16.8021 -16.8021 -15.2030 -15.2030 -15.0505 -15.0505 -15.0197 -15.0197 -14.9711 -14.9711 -14.8172 -14.8172 -14.7629 -14.7629 -2.8948 -2.8948 7.4247 7.4247 8.4479 8.4479 8.6064 8.6064 12.3075 12.3075 17.5704 17.5704 17.6157 17.6158 17.8128 18.5824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2518 PWs) bands (ev): -44.8495 -44.8495 -43.0213 -43.0213 -42.9673 -42.9673 -16.9966 -16.9966 -16.8430 -16.8430 -16.8071 -16.8071 -15.1634 -15.1634 -15.0866 -15.0866 -15.0190 -15.0190 -14.9255 -14.9255 -14.8586 -14.8586 -14.7668 -14.7668 -2.6400 -2.6400 6.8416 6.8416 8.1815 8.1815 8.4416 8.4416 13.4410 13.4410 16.3268 16.3268 17.0029 17.0029 17.9781 17.9781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2493 PWs) bands (ev): -44.8444 -44.8444 -43.0119 -43.0119 -42.9816 -42.9816 -17.0068 -17.0068 -16.8545 -16.8545 -16.8214 -16.8214 -15.1619 -15.1619 -15.1170 -15.1170 -14.9869 -14.9869 -14.9030 -14.9030 -14.8631 -14.8631 -14.7835 -14.7835 -2.4584 -2.4584 6.5884 6.5884 7.8873 7.8873 8.3425 8.3425 14.2421 14.2421 15.6796 15.6796 17.0313 17.0313 17.6950 17.6950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2494 PWs) bands (ev): -44.8424 -44.8424 -42.9995 -42.9995 -42.9959 -42.9959 -17.0109 -17.0109 -16.8571 -16.8571 -16.8298 -16.8298 -15.1793 -15.1793 -15.1102 -15.1102 -14.9613 -14.9613 -14.9291 -14.9291 -14.8316 -14.8316 -14.8024 -14.8024 -2.3826 -2.3826 6.5065 6.5065 7.7622 7.7622 8.2937 8.2937 14.7558 14.7558 15.1673 15.1673 17.1935 17.1935 17.6077 17.6077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2502 PWs) bands (ev): -44.8482 -44.8482 -43.0173 -43.0173 -42.9725 -42.9725 -16.9976 -16.9976 -16.8410 -16.8410 -16.8152 -16.8152 -15.1514 -15.1514 -15.0770 -15.0770 -15.0055 -15.0055 -14.9292 -14.9292 -14.8663 -14.8663 -14.7924 -14.7924 -2.5848 -2.5848 6.5786 6.5786 8.3184 8.3184 8.4156 8.4156 13.6422 13.6422 16.1834 16.1834 17.1233 17.1233 17.6684 17.6684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2506 PWs) bands (ev): -44.8503 -44.8503 -43.0202 -43.0202 -42.9676 -42.9676 -16.9924 -16.9924 -16.8286 -16.8286 -16.8179 -16.8179 -15.1649 -15.1649 -15.0503 -15.0503 -15.0036 -15.0036 -14.9540 -14.9540 -14.8698 -14.8698 -14.7804 -14.7804 -2.6613 -2.6613 6.7664 6.7664 8.2484 8.2484 8.5335 8.5335 13.4019 13.4019 16.6041 16.6041 17.3194 17.3194 17.3620 17.3620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2518 PWs) bands (ev): -44.8495 -44.8495 -43.0213 -43.0213 -42.9673 -42.9673 -16.9966 -16.9966 -16.8430 -16.8430 -16.8071 -16.8071 -15.1634 -15.1634 -15.0866 -15.0866 -15.0190 -15.0190 -14.9255 -14.9255 -14.8586 -14.8586 -14.7668 -14.7668 -2.6400 -2.6400 6.8416 6.8416 8.1815 8.1815 8.4416 8.4416 13.4410 13.4410 16.3268 16.3268 17.0029 17.0029 17.9781 17.9781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2496 PWs) bands (ev): -44.8462 -44.8462 -43.0202 -43.0202 -42.9715 -42.9715 -17.0074 -17.0074 -16.8639 -16.8639 -16.7999 -16.7999 -15.1646 -15.1646 -15.1402 -15.1402 -15.0182 -15.0182 -14.8733 -14.8733 -14.8527 -14.8527 -14.7645 -14.7645 -2.5334 -2.5334 6.6975 6.6975 8.1729 8.1729 8.3061 8.3061 13.4178 13.4178 16.2595 16.2595 16.6076 16.6076 18.5613 18.5613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 2502 PWs) bands (ev): -44.8424 -44.8424 -43.0153 -43.0153 -42.9801 -42.9801 -17.0173 -17.0173 -16.8768 -16.8768 -16.8053 -16.8053 -15.2214 -15.2214 -15.1235 -15.1235 -14.9968 -14.9968 -14.8760 -14.8760 -14.8196 -14.8196 -14.7712 -14.7712 -2.4064 -2.4064 6.6476 6.6476 7.9399 7.9399 8.1558 8.1558 13.5234 13.5234 16.4209 16.4209 16.5469 16.5469 18.2935 18.2935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2502 PWs) bands (ev): -44.8403 -44.8403 -43.0059 -43.0059 -42.9915 -42.9915 -17.0207 -17.0207 -16.8751 -16.8751 -16.8193 -16.8193 -15.2372 -15.2372 -15.1167 -15.1167 -14.9684 -14.9684 -14.9070 -14.9070 -14.7936 -14.7936 -14.7831 -14.7831 -2.3338 -2.3338 6.8365 6.8365 7.4737 7.4737 8.0883 8.0883 13.8878 13.8878 16.2210 16.2210 17.0672 17.0672 17.8087 17.8087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2507 PWs) bands (ev): -44.8412 -44.8412 -43.0030 -43.0030 -42.9937 -42.9937 -17.0161 -17.0161 -16.8644 -16.8644 -16.8280 -16.8280 -15.2107 -15.2107 -15.1189 -15.1189 -14.9482 -14.9482 -14.9344 -14.9344 -14.8182 -14.8182 -14.7786 -14.7786 -2.3555 -2.3555 6.8688 6.8688 7.3624 7.3624 8.1881 8.1881 14.3528 14.3528 15.7603 15.7603 17.1044 17.1044 17.7398 17.7398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2493 PWs) bands (ev): -44.8444 -44.8444 -43.0119 -43.0119 -42.9816 -42.9816 -17.0068 -17.0068 -16.8545 -16.8545 -16.8214 -16.8214 -15.1619 -15.1619 -15.1170 -15.1170 -14.9869 -14.9869 -14.9030 -14.9030 -14.8631 -14.8631 -14.7835 -14.7835 -2.4584 -2.4584 6.5884 6.5884 7.8873 7.8873 8.3425 8.3425 14.2421 14.2421 15.6796 15.6796 17.0313 17.0313 17.6950 17.6950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2497 PWs) bands (ev): -44.8444 -44.8444 -43.0037 -43.0037 -42.9899 -42.9899 -17.0046 -17.0046 -16.8469 -16.8469 -16.8289 -16.8289 -15.1443 -15.1443 -15.0848 -15.0848 -14.9759 -14.9759 -14.9259 -14.9259 -14.8669 -14.8669 -14.8239 -14.8239 -2.4372 -2.4372 6.2600 6.2600 8.1817 8.1817 8.4018 8.4018 14.3693 14.3693 15.5372 15.5372 17.1523 17.1523 17.2944 17.2944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2499 PWs) bands (ev): -44.8453 -44.8453 -43.0078 -43.0078 -42.9849 -42.9849 -17.0024 -17.0024 -16.8408 -16.8408 -16.8311 -16.8311 -15.1452 -15.1452 -15.0782 -15.0782 -14.9704 -14.9704 -14.9347 -14.9347 -14.8839 -14.8839 -14.8095 -14.8095 -2.4696 -2.4696 6.3321 6.3321 8.1482 8.1482 8.4491 8.4491 14.2649 14.2649 15.7055 15.7055 17.1804 17.1804 17.2216 17.2216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2493 PWs) bands (ev): -44.8444 -44.8444 -43.0119 -43.0119 -42.9816 -42.9816 -17.0068 -17.0068 -16.8545 -16.8545 -16.8214 -16.8214 -15.1619 -15.1619 -15.1170 -15.1170 -14.9869 -14.9869 -14.9030 -14.9030 -14.8631 -14.8631 -14.7835 -14.7835 -2.4584 -2.4584 6.5884 6.5884 7.8873 7.8873 8.3425 8.3425 14.2421 14.2421 15.6796 15.6796 17.0313 17.0313 17.6950 17.6950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2502 PWs) bands (ev): -44.8424 -44.8424 -43.0153 -43.0153 -42.9801 -42.9801 -17.0173 -17.0173 -16.8768 -16.8768 -16.8053 -16.8053 -15.2214 -15.2214 -15.1235 -15.1235 -14.9968 -14.9968 -14.8760 -14.8760 -14.8196 -14.8196 -14.7712 -14.7712 -2.4064 -2.4064 6.6476 6.6476 7.9399 7.9399 8.1558 8.1558 13.5234 13.5234 16.4209 16.4209 16.5469 16.5469 18.2935 18.2935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2492 PWs) bands (ev): -44.8403 -44.8403 -43.0161 -43.0161 -42.9813 -42.9813 -17.0255 -17.0255 -16.8920 -16.8920 -16.7969 -16.7969 -15.2750 -15.2750 -15.1099 -15.1099 -14.9923 -14.9923 -14.8717 -14.8717 -14.7845 -14.7845 -14.7698 -14.7698 -2.3465 -2.3465 6.5832 6.5832 7.9194 7.9194 8.1923 8.1923 13.0135 13.0135 16.0124 16.0124 17.3704 17.3704 18.9115 18.9116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2496 PWs) bands (ev): -44.8395 -44.8395 -43.0128 -43.0128 -42.9854 -42.9854 -17.0269 -17.0269 -16.8908 -16.8908 -16.8034 -16.8034 -15.2797 -15.2797 -15.1087 -15.1087 -14.9815 -14.9815 -14.8834 -14.8834 -14.7757 -14.7757 -14.7730 -14.7730 -2.3173 -2.3173 6.6835 6.6835 7.8457 7.8457 7.9823 7.9823 13.1897 13.1897 16.1872 16.1872 17.5942 17.5942 17.9749 17.9749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2502 PWs) bands (ev): -44.8403 -44.8403 -43.0059 -43.0059 -42.9915 -42.9915 -17.0207 -17.0207 -16.8751 -16.8751 -16.8193 -16.8193 -15.2372 -15.2372 -15.1167 -15.1167 -14.9684 -14.9684 -14.9070 -14.9070 -14.7936 -14.7936 -14.7831 -14.7831 -2.3338 -2.3338 6.8365 6.8365 7.4737 7.4737 8.0883 8.0883 13.8878 13.8878 16.2210 16.2210 17.0672 17.0672 17.8087 17.8087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2494 PWs) bands (ev): -44.8424 -44.8424 -42.9995 -42.9995 -42.9959 -42.9959 -17.0109 -17.0109 -16.8571 -16.8571 -16.8298 -16.8298 -15.1793 -15.1793 -15.1102 -15.1102 -14.9613 -14.9613 -14.9291 -14.9291 -14.8316 -14.8316 -14.8024 -14.8024 -2.3826 -2.3826 6.5065 6.5065 7.7622 7.7622 8.2937 8.2937 14.7558 14.7558 15.1673 15.1673 17.1935 17.1935 17.6077 17.6077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2504 PWs) bands (ev): -44.8424 -44.8424 -43.0102 -43.0102 -42.9852 -42.9852 -17.0140 -17.0140 -16.8699 -16.8699 -16.8148 -16.8148 -15.2024 -15.2024 -15.1138 -15.1138 -14.9921 -14.9921 -14.8896 -14.8896 -14.8228 -14.8228 -14.7908 -14.7908 -2.3946 -2.3946 6.5848 6.5848 7.7786 7.7786 8.2928 8.2928 13.9185 13.9185 15.8991 15.8991 17.0331 17.0331 18.0804 18.0804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2493 PWs) bands (ev): -44.8444 -44.8444 -43.0119 -43.0119 -42.9816 -42.9816 -17.0068 -17.0068 -16.8545 -16.8545 -16.8214 -16.8214 -15.1619 -15.1619 -15.1170 -15.1170 -14.9869 -14.9869 -14.9030 -14.9030 -14.8631 -14.8631 -14.7835 -14.7835 -2.4584 -2.4584 6.5884 6.5884 7.8873 7.8873 8.3425 8.3425 14.2421 14.2421 15.6796 15.6796 17.0313 17.0313 17.6950 17.6950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2517 PWs) bands (ev): -44.8453 -44.8453 -43.0122 -43.0122 -42.9805 -42.9805 -17.0031 -17.0031 -16.8418 -16.8418 -16.8319 -16.8319 -15.1625 -15.1625 -15.0953 -15.0953 -14.9751 -14.9751 -14.9196 -14.9196 -14.8895 -14.8895 -14.7761 -14.7761 -2.4859 -2.4859 6.6738 6.6738 7.7466 7.7466 8.4485 8.4485 14.4278 14.4278 15.6095 15.6095 17.1628 17.1628 17.4425 17.4425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2502 PWs) bands (ev): -44.8403 -44.8403 -43.0059 -43.0059 -42.9915 -42.9915 -17.0207 -17.0207 -16.8751 -16.8751 -16.8193 -16.8193 -15.2372 -15.2372 -15.1167 -15.1167 -14.9684 -14.9684 -14.9070 -14.9070 -14.7936 -14.7936 -14.7831 -14.7831 -2.3338 -2.3338 6.8365 6.8365 7.4737 7.4737 8.0883 8.0883 13.8878 13.8878 16.2210 16.2210 17.0672 17.0672 17.8087 17.8087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2488 PWs) bands (ev): -44.8395 -44.8395 -42.9991 -42.9991 -42.9991 -42.9991 -17.0239 -17.0239 -16.8727 -16.8727 -16.8250 -16.8250 -15.2465 -15.2465 -15.1239 -15.1239 -14.9373 -14.9373 -14.9340 -14.9340 -14.7809 -14.7809 -14.7802 -14.7802 -2.3093 -2.3093 7.2127 7.2127 7.2160 7.2160 7.8303 7.8303 13.9531 13.9531 16.8255 16.8255 17.0473 17.0473 17.0490 17.0490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2509 PWs) bands (ev): -44.8420 -44.8420 -43.0003 -43.0003 -42.9956 -42.9956 -17.0117 -17.0117 -16.8603 -16.8603 -16.8292 -16.8292 -15.1940 -15.1940 -15.1040 -15.1040 -14.9629 -14.9629 -14.9274 -14.9274 -14.8379 -14.8379 -14.7866 -14.7866 -2.3752 -2.3752 6.6541 6.6541 7.5136 7.5136 8.3494 8.3494 14.5843 14.5843 15.3758 15.3758 17.2633 17.2633 17.6902 17.6902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2494 PWs) bands (ev): -44.8424 -44.8424 -42.9995 -42.9995 -42.9959 -42.9959 -17.0109 -17.0109 -16.8571 -16.8571 -16.8298 -16.8298 -15.1793 -15.1793 -15.1102 -15.1102 -14.9613 -14.9613 -14.9291 -14.9291 -14.8316 -14.8316 -14.8024 -14.8024 -2.3826 -2.3826 6.5065 6.5065 7.7622 7.7622 8.2937 8.2937 14.7558 14.7558 15.1673 15.1673 17.1935 17.1935 17.6077 17.6077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2507 PWs) bands (ev): -44.8412 -44.8412 -43.0030 -43.0030 -42.9937 -42.9937 -17.0161 -17.0161 -16.8644 -16.8644 -16.8280 -16.8280 -15.2107 -15.2107 -15.1189 -15.1189 -14.9482 -14.9482 -14.9344 -14.9344 -14.8182 -14.8182 -14.7786 -14.7786 -2.3555 -2.3555 6.8688 6.8688 7.3624 7.3624 8.1881 8.1881 14.3528 14.3528 15.7603 15.7603 17.1044 17.1044 17.7398 17.7398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2502 PWs) bands (ev): -44.8403 -44.8403 -43.0059 -43.0059 -42.9915 -42.9915 -17.0207 -17.0207 -16.8751 -16.8751 -16.8193 -16.8193 -15.2372 -15.2372 -15.1167 -15.1167 -14.9684 -14.9684 -14.9070 -14.9070 -14.7936 -14.7936 -14.7831 -14.7831 -2.3338 -2.3338 6.8365 6.8365 7.4737 7.4737 8.0883 8.0883 13.8878 13.8878 16.2210 16.2210 17.0672 17.0672 17.8087 17.8087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2502 PWs) bands (ev): -44.8400 -44.8400 -43.0072 -43.0072 -42.9906 -42.9906 -17.0217 -17.0217 -16.8824 -16.8824 -16.8135 -16.8135 -15.2537 -15.2537 -15.1047 -15.1047 -14.9791 -14.9791 -14.8962 -14.8962 -14.7960 -14.7960 -14.7753 -14.7753 -2.3243 -2.3243 6.8700 6.8700 7.3167 7.3167 8.2447 8.2447 13.6174 13.6174 16.1252 16.1252 17.4878 17.4878 18.3542 18.3542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.2523 ev ! total energy = -312.17821024 Ry Harris-Foulkes estimate = -312.17821024 Ry estimated scf accuracy < 2.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -179.42799794 Ry hartree contribution = 103.71212235 Ry xc contribution = -50.64033880 Ry ewald contribution = -185.82199584 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Na3N.save init_run : 1.43s CPU 1.48s WALL ( 1 calls) electrons : 28.38s CPU 29.13s WALL ( 1 calls) Called by init_run: wfcinit : 1.06s CPU 1.09s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 24.50s CPU 25.12s WALL ( 8 calls) sum_band : 3.81s CPU 3.89s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.03s CPU 0.03s WALL ( 9 calls) mix_rho : 0.01s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 1105 calls) cegterg : 24.16s CPU 24.65s WALL ( 520 calls) Called by sum_band: sum_band:bec : 0.14s CPU 0.15s WALL ( 520 calls) addusdens : 0.02s CPU 0.02s WALL ( 8 calls) Called by *egterg: h_psi : 17.15s CPU 17.81s WALL ( 1876 calls) s_psi : 0.18s CPU 0.25s WALL ( 1876 calls) g_psi : 0.04s CPU 0.03s WALL ( 1291 calls) cdiaghg : 6.40s CPU 6.07s WALL ( 1811 calls) cegterg:over : 0.55s CPU 0.51s WALL ( 1291 calls) cegterg:upda : 0.31s CPU 0.33s WALL ( 1291 calls) cegterg:last : 0.15s CPU 0.19s WALL ( 520 calls) cdiaghg:chol : 0.33s CPU 0.33s WALL ( 1811 calls) cdiaghg:inve : 0.10s CPU 0.14s WALL ( 1811 calls) cdiaghg:para : 0.35s CPU 0.38s WALL ( 3622 calls) Called by h_psi: h_psi:vloc : 16.49s CPU 17.01s WALL ( 1876 calls) h_psi:vnl : 0.64s CPU 0.78s WALL ( 1876 calls) add_vuspsi : 0.19s CPU 0.31s WALL ( 1876 calls) General routines calbec : 0.60s CPU 0.64s WALL ( 2396 calls) fft : 0.05s CPU 0.05s WALL ( 263 calls) ffts : 0.01s CPU 0.01s WALL ( 68 calls) fftw : 18.70s CPU 19.19s WALL ( 253120 calls) interpolate : 0.02s CPU 0.02s WALL ( 68 calls) Parallel routines fft_scatter : 6.62s CPU 6.94s WALL ( 253451 calls) PWSCF : 32.19s CPU 34.54s WALL This run was terminated on: 20:56:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=