Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:34 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 58 32 10 1232 492 82 Max 59 33 11 1235 508 84 Sum 2107 1159 361 44413 18017 3001 bravais-lattice index = 14 lattice parameter (alat) = 9.8001 a.u. unit-cell volume = 457.8599 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 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)= 9.800119 celldm(2)= 1.000000 celldm(3)= 0.561705 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.561705 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.780295 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Ta 13.00 180.94790 Ta( 1.00) N 5.00 14.00670 N( 1.00) 24 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1978106), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 0.3956212), wk = 0.0061728 k( 4) = ( 0.0000000 0.0000000 0.5934317), wk = 0.0061728 k( 5) = ( 0.0000000 0.0000000 0.7912423), wk = 0.0061728 k( 6) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.1924501 0.1978106), wk = 0.0370370 k( 8) = ( 0.0000000 0.1924501 0.3956212), wk = 0.0370370 k( 9) = ( 0.0000000 0.1924501 0.5934317), wk = 0.0370370 k( 10) = ( 0.0000000 0.1924501 0.7912423), wk = 0.0370370 k( 11) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0185185 k( 12) = ( 0.0000000 0.3849002 0.1978106), wk = 0.0370370 k( 13) = ( 0.0000000 0.3849002 0.3956212), wk = 0.0370370 k( 14) = ( 0.0000000 0.3849002 0.5934317), wk = 0.0370370 k( 15) = ( 0.0000000 0.3849002 0.7912423), wk = 0.0370370 k( 16) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5773503 0.1978106), wk = 0.0185185 k( 18) = ( 0.0000000 -0.5773503 0.3956212), wk = 0.0185185 k( 19) = ( 0.0000000 -0.5773503 0.5934317), wk = 0.0185185 k( 20) = ( 0.0000000 -0.5773503 0.7912423), wk = 0.0185185 k( 21) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0185185 k( 22) = ( 0.1666667 0.2886751 0.1978106), wk = 0.0370370 k( 23) = ( 0.1666667 0.2886751 0.3956212), wk = 0.0370370 k( 24) = ( 0.1666667 0.2886751 0.5934317), wk = 0.0370370 k( 25) = ( 0.1666667 0.2886751 0.7912423), wk = 0.0370370 k( 26) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0370370 k( 27) = ( 0.1666667 0.4811252 0.1978106), wk = 0.0740741 k( 28) = ( 0.1666667 0.4811252 0.3956212), wk = 0.0740741 k( 29) = ( 0.1666667 0.4811252 0.5934317), wk = 0.0740741 k( 30) = ( 0.1666667 0.4811252 0.7912423), wk = 0.0740741 k( 31) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0061728 k( 32) = ( 0.3333333 0.5773503 0.1978106), wk = 0.0123457 k( 33) = ( 0.3333333 0.5773503 0.3956212), wk = 0.0123457 k( 34) = ( 0.3333333 0.5773503 0.5934317), wk = 0.0123457 k( 35) = ( 0.3333333 0.5773503 0.7912423), wk = 0.0123457 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0061728 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0061728 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0061728 k( 6) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666667 0.1111111), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 0.2222222), wk = 0.0370370 k( 9) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 10) = ( 0.0000000 0.1666667 0.4444444), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0370370 k( 13) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0370370 k( 14) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0370370 k( 16) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5000000 0.1111111), wk = 0.0185185 k( 18) = ( 0.0000000 -0.5000000 0.2222222), wk = 0.0185185 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 20) = ( 0.0000000 -0.5000000 0.4444444), wk = 0.0185185 k( 21) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 22) = ( 0.1666667 0.1666667 0.1111111), wk = 0.0370370 k( 23) = ( 0.1666667 0.1666667 0.2222222), wk = 0.0370370 k( 24) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 25) = ( 0.1666667 0.1666667 0.4444444), wk = 0.0370370 k( 26) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 27) = ( 0.1666667 0.3333333 0.1111111), wk = 0.0740741 k( 28) = ( 0.1666667 0.3333333 0.2222222), wk = 0.0740741 k( 29) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 30) = ( 0.1666667 0.3333333 0.4444444), wk = 0.0740741 k( 31) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0061728 k( 32) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0123457 k( 33) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0123457 k( 34) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0123457 k( 35) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0123457 Dense grid: 44413 G-vectors FFT dimensions: ( 60, 60, 32) Smooth grid: 18017 G-vectors FFT dimensions: ( 45, 45, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 136, 64) NL pseudopotentials 0.15 Mb ( 68, 144) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1234) G-vector shells 0.00 Mb ( 587) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.53 Mb ( 136, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.28 Mb ( 144, 2, 64) Arrays for rho mixing 0.44 Mb ( 3600, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 53.99750, renormalised to 54.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 27.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 6.0 secs total energy = -482.32335112 Ry Harris-Foulkes estimate = -483.44929908 Ry estimated scf accuracy < 1.48633708 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-03, avg # of iterations = 3.7 total cpu time spent up to now is 10.5 secs total energy = -482.27661644 Ry Harris-Foulkes estimate = -483.83353538 Ry estimated scf accuracy < 3.85151961 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-03, avg # of iterations = 2.9 total cpu time spent up to now is 14.2 secs total energy = -482.97477565 Ry Harris-Foulkes estimate = -483.20049066 Ry estimated scf accuracy < 0.78170972 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 2.1 total cpu time spent up to now is 17.1 secs total energy = -483.06420599 Ry Harris-Foulkes estimate = -483.06882322 Ry estimated scf accuracy < 0.01190546 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-05, avg # of iterations = 5.2 total cpu time spent up to now is 22.1 secs total energy = -483.06681901 Ry Harris-Foulkes estimate = -483.06780742 Ry estimated scf accuracy < 0.00241316 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-06, avg # of iterations = 2.8 total cpu time spent up to now is 25.6 secs total energy = -483.06729193 Ry Harris-Foulkes estimate = -483.06736408 Ry estimated scf accuracy < 0.00015674 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-07, avg # of iterations = 2.7 total cpu time spent up to now is 29.1 secs total energy = -483.06731766 Ry Harris-Foulkes estimate = -483.06732162 Ry estimated scf accuracy < 0.00000906 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-08, avg # of iterations = 3.2 total cpu time spent up to now is 32.9 secs total energy = -483.06732021 Ry Harris-Foulkes estimate = -483.06732087 Ry estimated scf accuracy < 0.00000162 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-09, avg # of iterations = 2.5 total cpu time spent up to now is 36.2 secs total energy = -483.06732048 Ry Harris-Foulkes estimate = -483.06732052 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 3.2 total cpu time spent up to now is 39.9 secs total energy = -483.06732051 Ry Harris-Foulkes estimate = -483.06732052 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 1.7 total cpu time spent up to now is 42.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2237 PWs) bands (ev): -49.4498 -49.4498 -49.1870 -49.1870 -49.1870 -49.1870 -22.5588 -22.5588 -22.4179 -22.4179 -21.9225 -21.9225 -14.9248 -14.9248 -14.3573 -14.3573 -13.6232 -13.6232 -13.2779 -13.2779 -13.0180 -13.0180 -12.6699 -12.6699 0.2885 0.2885 3.8305 3.8305 4.8204 4.8204 9.9874 9.9874 9.9896 9.9896 10.1366 10.1366 13.2655 13.2655 13.7986 13.7986 14.3674 14.3674 14.8306 14.8306 15.3861 15.3861 15.4074 15.4074 16.3364 16.3364 16.4610 16.4610 18.2615 18.2615 19.0417 19.0417 19.2009 19.2009 19.4508 19.4508 21.1747 21.1747 21.2300 21.2300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0072 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1978 ( 2249 PWs) bands (ev): -49.4441 -49.4441 -49.1819 -49.1819 -49.1819 -49.1819 -22.5659 -22.5659 -22.4286 -22.4286 -21.9454 -21.9454 -14.9274 -14.9274 -14.3506 -14.3506 -13.6910 -13.6910 -13.3688 -13.3688 -13.0673 -13.0673 -12.6654 -12.6654 0.5930 0.5930 3.3252 3.3252 4.8962 4.8962 10.3515 10.3515 10.3525 10.3525 10.7780 10.7780 12.4398 12.4398 13.3201 13.3201 13.7689 13.7689 15.5219 15.5219 15.5320 15.5320 15.5426 15.5426 16.1945 16.1945 16.2578 16.2578 18.1892 18.1892 18.7683 18.7683 19.7868 19.7868 19.9689 19.9689 21.3060 21.3060 21.3791 21.3792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3956 ( 2238 PWs) bands (ev): -49.4296 -49.4296 -49.1688 -49.1688 -49.1688 -49.1688 -22.5844 -22.5844 -22.4559 -22.4559 -22.0041 -22.0041 -14.9383 -14.9383 -14.3454 -14.3454 -13.8590 -13.8590 -13.5702 -13.5702 -13.1783 -13.1783 -12.6495 -12.6495 1.4127 1.4127 2.3131 2.3131 5.0969 5.0969 10.9181 10.9181 11.3166 11.3166 11.3225 11.3225 12.1645 12.1645 12.3070 12.3070 12.5512 12.5512 15.8221 15.8221 15.8226 15.8226 16.1823 16.1823 16.2139 16.2139 16.7907 16.7907 17.6663 17.6663 18.7577 18.7577 19.6978 19.6978 19.7323 19.7323 21.6830 21.6830 21.7869 21.7870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5934 ( 2280 PWs) bands (ev): -49.4132 -49.4132 -49.1540 -49.1540 -49.1540 -49.1540 -22.6076 -22.6076 -22.4890 -22.4890 -22.0735 -22.0735 -14.9598 -14.9598 -14.3741 -14.3741 -14.0429 -14.0429 -13.7401 -13.7401 -13.2822 -13.2822 -12.6274 -12.6274 1.4069 1.4069 2.5093 2.5093 5.3393 5.3393 9.3138 9.3138 11.3557 11.3557 11.5003 11.5003 12.5797 12.5797 12.6629 12.6629 13.5584 13.5584 15.9121 15.9121 15.9457 15.9457 16.3226 16.3226 16.3600 16.3600 16.3850 16.3850 18.5546 18.5546 18.9069 18.9069 19.0123 19.0123 19.3579 19.3579 21.3579 21.3579 22.0356 22.0357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7912 ( 2280 PWs) bands (ev): -49.4023 -49.4023 -49.1442 -49.1442 -49.1442 -49.1442 -22.6236 -22.6236 -22.5112 -22.5112 -22.1199 -22.1199 -14.9790 -14.9790 -14.4210 -14.4210 -14.1583 -14.1583 -13.8098 -13.8098 -13.3368 -13.3368 -12.6109 -12.6109 0.8964 0.8964 3.4620 3.4620 5.4936 5.4936 8.1200 8.1200 10.8502 10.8502 10.9251 10.9251 13.6604 13.6604 13.8905 13.8905 14.5383 14.5383 15.5383 15.5383 15.5742 15.5742 15.7784 15.7784 16.4871 16.4871 16.5558 16.5558 18.1248 18.1248 18.3204 18.3204 19.1159 19.1159 20.8879 20.8879 21.1428 21.1428 22.1132 22.1136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7901 0.7901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 2268 PWs) bands (ev): -49.4346 -49.4346 -49.2030 -49.2030 -49.1872 -49.1872 -22.5309 -22.5309 -22.4019 -22.4019 -21.9508 -21.9508 -14.8578 -14.8578 -14.3129 -14.3129 -13.6134 -13.6134 -13.3247 -13.3247 -13.0673 -13.0673 -12.7899 -12.7899 0.4962 0.4962 3.5796 3.5796 4.9052 4.9052 10.0556 10.0556 10.2688 10.2688 10.3349 10.3349 13.4083 13.4083 13.7819 13.7819 14.2356 14.2356 14.3571 14.3571 14.7941 14.7941 15.1931 15.1931 16.3460 16.3460 16.9000 16.9000 18.6562 18.6562 19.1328 19.1328 19.5254 19.5254 20.0302 20.0302 20.9082 20.9082 21.5157 21.5157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5202 0.5202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1978 ( 2248 PWs) bands (ev): -49.4289 -49.4289 -49.1978 -49.1978 -49.1820 -49.1820 -22.5382 -22.5382 -22.4125 -22.4125 -21.9727 -21.9727 -14.8596 -14.8596 -14.3047 -14.3047 -13.6814 -13.6814 -13.4147 -13.4147 -13.1167 -13.1167 -12.7852 -12.7852 0.7804 0.7804 3.1809 3.1809 4.9800 4.9800 10.2341 10.2341 10.4152 10.4152 11.2208 11.2208 12.4794 12.4794 13.2370 13.2370 13.6573 13.6573 14.7999 14.7999 15.2810 15.2810 15.4379 15.4379 16.4534 16.4534 16.7218 16.7218 18.3514 18.3514 19.2570 19.2570 19.9538 19.9538 20.1572 20.1572 21.0476 21.0476 21.6181 21.6181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3956 ( 2257 PWs) bands (ev): -49.4145 -49.4145 -49.1846 -49.1846 -49.1689 -49.1689 -22.5584 -22.5584 -22.4408 -22.4408 -22.0295 -22.0295 -14.8703 -14.8703 -14.2963 -14.2963 -13.8516 -13.8516 -13.6147 -13.6147 -13.2290 -13.2290 -12.7679 -12.7679 1.5354 1.5354 2.3205 2.3205 5.1790 5.1790 10.8684 10.8684 10.9823 10.9823 11.3425 11.3425 12.3898 12.3898 12.5656 12.5656 12.6495 12.6495 15.0669 15.0669 15.5490 15.5490 16.1500 16.1500 16.7063 16.7063 17.2178 17.2178 17.4297 17.4297 19.4634 19.4634 19.7214 19.7214 19.9300 19.9300 21.5226 21.5226 21.8469 21.8469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925 0.5934 ( 2264 PWs) bands (ev): -49.3981 -49.3981 -49.1696 -49.1696 -49.1540 -49.1540 -22.5830 -22.5830 -22.4745 -22.4745 -22.0963 -22.0963 -14.8925 -14.8925 -14.3244 -14.3244 -14.0382 -14.0382 -13.7803 -13.7803 -13.3324 -13.3324 -12.7431 -12.7431 1.5062 1.5062 2.5116 2.5116 5.4219 5.4219 9.4119 9.4119 11.4604 11.4604 11.6128 11.6128 12.1966 12.1966 12.6510 12.6510 13.7132 13.7132 15.2881 15.2881 15.7546 15.7546 16.3127 16.3127 16.4195 16.4195 16.7471 16.7471 18.4899 18.4899 18.9161 18.9161 19.6574 19.6574 19.9801 19.9801 21.0657 21.0657 22.0998 22.0999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925 0.7912 ( 2278 PWs) bands (ev): -49.3874 -49.3874 -49.1598 -49.1598 -49.1443 -49.1443 -22.6003 -22.6003 -22.4975 -22.4975 -22.1411 -22.1411 -14.9132 -14.9132 -14.3754 -14.3754 -14.1556 -14.1556 -13.8434 -13.8434 -13.3862 -13.3862 -12.7250 -12.7250 1.0359 1.0359 3.3002 3.3002 5.5858 5.5858 8.4222 8.4222 10.9877 10.9877 11.0636 11.0636 13.2560 13.2560 13.6739 13.6739 14.2555 14.2555 15.2558 15.2558 15.5888 15.5888 15.8213 15.8213 16.3164 16.3164 16.7256 16.7256 18.4018 18.4018 18.6426 18.6426 19.8581 19.8581 20.7019 20.7019 21.3386 21.3386 22.3247 22.3249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.0000 ( 2250 PWs) bands (ev): -49.3952 -49.3952 -49.2437 -49.2437 -49.1872 -49.1872 -22.4856 -22.4856 -22.3364 -22.3364 -22.0282 -22.0282 -14.7019 -14.7019 -14.1713 -14.1713 -13.5797 -13.5797 -13.4918 -13.4918 -13.2399 -13.2399 -12.9649 -12.9649 1.0157 1.0157 2.9906 2.9906 5.0835 5.0835 10.1822 10.1822 10.8428 10.8428 10.9992 10.9992 13.0109 13.0109 13.3858 13.3858 13.7840 13.7840 14.0407 14.0407 14.2723 14.2723 14.8840 14.8840 17.0569 17.0569 18.1191 18.1191 18.3813 18.3813 19.4196 19.4196 20.0824 20.0824 20.6604 20.6604 20.8295 20.8295 21.6910 21.6910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849 0.1978 ( 2252 PWs) bands (ev): -49.3897 -49.3897 -49.2384 -49.2384 -49.1821 -49.1821 -22.4942 -22.4942 -22.3485 -22.3485 -22.0480 -22.0480 -14.7007 -14.7007 -14.1636 -14.1636 -13.6436 -13.6436 -13.5711 -13.5711 -13.2849 -13.2849 -12.9793 -12.9793 1.2400 1.2400 2.8025 2.8025 5.1558 5.1558 10.4040 10.4040 10.5259 10.5259 11.8624 11.8624 12.1353 12.1353 13.1378 13.1378 13.5840 13.5840 13.9694 13.9694 14.9773 14.9773 15.2235 15.2235 17.2214 17.2214 17.8928 17.8928 18.1036 18.1036 19.6033 19.6033 20.2670 20.2670 20.5323 20.5323 20.8562 20.8562 21.2661 21.2661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849 0.3956 ( 2260 PWs) bands (ev): -49.3754 -49.3754 -49.2250 -49.2250 -49.1690 -49.1690 -22.5172 -22.5172 -22.3802 -22.3802 -22.0991 -22.0991 -14.7050 -14.7050 -14.1597 -14.1597 -13.8141 -13.8141 -13.7481 -13.7481 -13.3874 -13.3874 -12.9896 -12.9896 1.8059 1.8059 2.3102 2.3102 5.3522 5.3522 10.5978 10.5978 10.7352 10.7352 11.3634 11.3634 12.6820 12.6820 12.8635 12.8635 12.9751 12.9751 14.1497 14.1497 15.2347 15.2347 16.2041 16.2041 17.0405 17.0405 17.8050 17.8050 18.1426 18.1426 19.4836 19.4836 20.0607 20.0607 20.2351 20.2351 21.2124 21.2124 21.3923 21.3923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849 0.5934 ( 2260 PWs) bands (ev): -49.3592 -49.3592 -49.2098 -49.2098 -49.1541 -49.1541 -22.5449 -22.5449 -22.4177 -22.4177 -22.1592 -22.1592 -14.7244 -14.7244 -14.2103 -14.2103 -14.0191 -14.0191 -13.8677 -13.8677 -13.4800 -13.4800 -12.9773 -12.9773 1.7532 1.7532 2.4541 2.4541 5.6009 5.6009 9.7057 9.7057 11.2801 11.2801 11.8017 11.8017 12.1946 12.1946 12.5728 12.5728 13.5198 13.5198 14.3099 14.3099 15.4765 15.4765 16.4181 16.4181 16.6729 16.6729 17.7650 17.7650 18.8585 18.8585 19.1009 19.1009 20.2569 20.2569 20.5541 20.5541 20.6446 20.6446 22.2276 22.2276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9188 0.9188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.7912 ( 2247 PWs) bands (ev): -49.3486 -49.3486 -49.1997 -49.1997 -49.1443 -49.1443 -22.5638 -22.5638 -22.4431 -22.4431 -22.1995 -22.1995 -14.7462 -14.7462 -14.2862 -14.2862 -14.1485 -14.1485 -13.8948 -13.8948 -13.5243 -13.5243 -12.9623 -12.9623 1.4008 1.4008 2.8845 2.8845 5.7815 5.7815 9.2043 9.2043 11.3282 11.3282 11.4212 11.4212 12.4380 12.4380 13.1578 13.1578 13.5107 13.5107 14.3413 14.3413 15.4822 15.4822 16.0137 16.0137 16.7703 16.7703 17.7000 17.7000 18.9170 18.9170 19.3719 19.3719 20.2446 20.2446 20.5684 20.5684 21.6734 21.6734 22.6502 22.6502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 ( 2252 PWs) bands (ev): -49.3635 -49.3635 -49.2761 -49.2761 -49.1873 -49.1873 -22.4710 -22.4710 -22.2671 -22.2671 -22.0957 -22.0957 -14.6132 -14.6132 -13.9824 -13.9824 -13.7446 -13.7446 -13.4930 -13.4930 -13.4001 -13.4001 -13.0070 -13.0070 1.4202 1.4202 2.5578 2.5578 5.1780 5.1780 10.2418 10.2418 11.2909 11.2909 11.8611 11.8611 12.0362 12.0362 12.7428 12.7428 13.6910 13.6910 13.9367 13.9367 14.5375 14.5375 14.7613 14.7613 17.7135 17.7135 18.2806 18.2806 19.4266 19.4266 19.5691 19.5691 19.5855 19.5855 20.4534 20.4535 20.9930 20.9930 21.0726 21.2090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.1978 ( 2266 PWs) bands (ev): -49.3580 -49.3580 -49.2708 -49.2708 -49.1821 -49.1821 -22.4800 -22.4800 -22.2808 -22.2808 -22.1139 -22.1139 -14.6071 -14.6071 -13.9765 -13.9765 -13.7917 -13.7917 -13.5647 -13.5647 -13.4585 -13.4585 -13.0347 -13.0347 1.5871 1.5871 2.4937 2.4937 5.2484 5.2484 10.5609 10.5609 10.7811 10.7811 11.4411 11.4411 12.5314 12.5314 12.7526 12.7526 13.6263 13.6263 13.8571 13.8571 14.8507 14.8507 15.1552 15.1552 17.6125 17.6125 18.2457 18.2457 19.3883 19.3883 19.5981 19.5981 19.7565 19.7565 19.8505 19.8505 20.6507 20.6507 20.8855 20.8855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.3956 ( 2268 PWs) bands (ev): -49.3440 -49.3440 -49.2572 -49.2572 -49.1691 -49.1691 -22.5040 -22.5040 -22.3162 -22.3162 -22.1603 -22.1603 -14.5995 -14.5995 -13.9988 -13.9988 -13.9254 -13.9254 -13.7049 -13.7049 -13.5870 -13.5870 -13.0746 -13.0746 1.9768 1.9768 2.2694 2.2694 5.4440 5.4440 10.5071 10.5071 10.6013 10.6013 11.3706 11.3706 12.8339 12.8339 12.9361 12.9361 13.0909 13.0909 13.9168 13.9168 15.1117 15.1117 16.2058 16.2058 16.9082 16.9082 18.9027 18.9027 19.0457 19.0457 19.3859 19.3859 19.8980 19.8980 20.1274 20.1274 20.4765 20.4765 20.7738 20.7738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 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 0.5934 ( 2252 PWs) bands (ev): -49.3279 -49.3279 -49.2417 -49.2417 -49.1541 -49.1541 -22.5325 -22.5325 -22.3580 -22.3580 -22.2150 -22.2150 -14.6075 -14.6075 -14.1335 -14.1335 -14.0838 -14.0838 -13.7514 -13.7514 -13.6999 -13.6999 -13.0855 -13.0855 1.9386 1.9386 2.3564 2.3564 5.6985 5.6985 9.9717 9.9717 10.8951 10.8951 12.0722 12.0722 12.2511 12.2511 12.8447 12.8447 13.0371 13.0371 13.8757 13.8757 15.3601 15.3601 16.4421 16.4421 16.9015 16.9015 18.7296 18.7296 19.1152 19.1152 19.5320 19.5320 20.3199 20.3199 20.5060 20.5060 20.6631 20.6631 20.9220 20.9220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7985 0.7985 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 0.7912 ( 2264 PWs) bands (ev): -49.3175 -49.3175 -49.2316 -49.2316 -49.1443 -49.1443 -22.5523 -22.5523 -22.3866 -22.3866 -22.2520 -22.2520 -14.6248 -14.6248 -14.2463 -14.2463 -14.1987 -14.1987 -13.7584 -13.7584 -13.7359 -13.7359 -13.0808 -13.0808 1.6990 1.6990 2.5589 2.5589 5.8857 5.8857 9.8117 9.8117 11.4040 11.4040 11.7035 11.7035 12.0964 12.0964 12.8196 12.8196 12.9619 12.9619 13.9253 13.9253 15.4024 15.4024 16.1337 16.1337 17.0899 17.0899 18.7524 18.7524 19.4082 19.4082 19.7290 19.7290 19.8836 19.8836 20.6842 20.6842 21.0878 21.0878 21.9665 21.9665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887-0.0000 ( 2259 PWs) bands (ev): -49.4068 -49.4068 -49.2318 -49.2318 -49.1873 -49.1873 -22.4942 -22.4942 -22.3601 -22.3601 -22.0045 -22.0045 -14.7426 -14.7426 -14.2237 -14.2237 -13.5887 -13.5887 -13.4403 -13.4403 -13.1492 -13.1492 -12.9597 -12.9597 0.8660 0.8660 3.1570 3.1570 5.0353 5.0353 10.1768 10.1768 10.6815 10.6815 10.7650 10.7650 13.2896 13.2896 13.6369 13.6369 13.7751 13.7751 14.0993 14.0993 14.3343 14.3343 14.7911 14.7911 17.0527 17.0527 17.3809 17.3809 18.4366 18.4366 19.8451 19.8451 20.0875 20.0875 20.3413 20.3413 20.6454 20.6454 21.9877 21.9878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887 0.1978 ( 2257 PWs) bands (ev): -49.4012 -49.4012 -49.2265 -49.2265 -49.1821 -49.1821 -22.5025 -22.5025 -22.3716 -22.3716 -22.0250 -22.0250 -14.7428 -14.7428 -14.2152 -14.2152 -13.6563 -13.6563 -13.5223 -13.5223 -13.2007 -13.2007 -12.9615 -12.9615 1.1090 1.1090 2.9145 2.9145 5.1095 5.1095 10.3107 10.3107 10.5157 10.5157 11.7392 11.7392 12.2710 12.2710 13.1974 13.1974 13.5076 13.5076 14.1501 14.1501 14.8898 14.8898 15.4948 15.4948 16.8803 16.8803 17.3876 17.3876 18.2153 18.2153 20.0367 20.0367 20.2354 20.2354 20.3604 20.3604 20.4894 20.4894 22.0136 22.0136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887 0.3956 ( 2251 PWs) bands (ev): -49.3869 -49.3869 -49.2132 -49.2132 -49.1690 -49.1690 -22.5248 -22.5248 -22.4019 -22.4019 -22.0777 -22.0777 -14.7500 -14.7500 -14.2068 -14.2068 -13.8274 -13.8274 -13.7099 -13.7099 -13.3144 -13.3144 -12.9518 -12.9518 1.7336 1.7336 2.3178 2.3178 5.3076 5.3076 10.6774 10.6774 10.7828 10.7828 11.3496 11.3496 12.5853 12.5853 12.8201 12.8201 12.9220 12.9220 14.3743 14.3743 15.1360 15.1360 16.6682 16.6682 16.8354 16.8354 17.1052 17.1052 18.0344 18.0344 19.5907 19.5907 20.0932 20.0932 20.4721 20.4721 20.9069 20.9069 21.4377 21.4377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887 0.5934 ( 2262 PWs) bands (ev): -49.3707 -49.3707 -49.1980 -49.1980 -49.1541 -49.1541 -22.5519 -22.5519 -22.4381 -22.4381 -22.1398 -22.1398 -14.7717 -14.7717 -14.2435 -14.2435 -14.0214 -14.0214 -13.8567 -13.8567 -13.4152 -13.4152 -12.9287 -12.9287 1.6824 1.6824 2.4795 2.4795 5.5542 5.5542 9.6193 9.6193 11.4817 11.4817 11.7297 11.7297 11.9490 11.9490 12.6558 12.6558 13.6759 13.6759 14.6393 14.6393 15.2914 15.2914 16.3890 16.3890 16.8152 16.8152 17.2273 17.2273 18.7492 18.7492 19.0529 19.0529 20.0824 20.0824 20.6571 20.6571 20.9141 20.9141 21.8514 21.8514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.7912 ( 2262 PWs) bands (ev): -49.3601 -49.3601 -49.1880 -49.1880 -49.1442 -49.1442 -22.5704 -22.5704 -22.4625 -22.4625 -22.1818 -22.1818 -14.7940 -14.7940 -14.3085 -14.3085 -14.1456 -14.1456 -13.8996 -13.8996 -13.4642 -13.4642 -12.9103 -12.9103 1.2931 1.2931 3.0054 3.0054 5.7306 5.7306 8.9812 8.9812 11.2380 11.2380 11.3214 11.3214 12.6299 12.6299 13.2803 13.2803 13.7476 13.7476 14.7158 14.7158 15.2478 15.2478 15.9754 15.9754 16.8528 16.8528 17.1869 17.1869 18.7218 18.7218 19.2019 19.2019 20.3755 20.3755 20.6320 20.6320 21.7038 21.7038 22.4233 22.4233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 2251 PWs) bands (ev): -49.3636 -49.3636 -49.2760 -49.2760 -49.1873 -49.1873 -22.4678 -22.4678 -22.2731 -22.2731 -22.0930 -22.0930 -14.6042 -14.6042 -14.0549 -14.0549 -13.6920 -13.6920 -13.4998 -13.4998 -13.3064 -13.3064 -13.0834 -13.0834 1.4245 1.4245 2.5569 2.5569 5.1695 5.1695 10.3313 10.3313 11.2927 11.2927 11.5000 11.5000 12.4633 12.4633 12.7375 12.7375 13.5801 13.5801 13.8712 13.8712 14.5163 14.5163 14.9026 14.9026 17.0732 17.0732 18.2812 18.2812 19.0502 19.0502 19.5505 19.5505 20.4603 20.4603 20.7610 20.7610 21.1507 21.1507 21.4796 21.4796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1978 ( 2254 PWs) bands (ev): -49.3580 -49.3580 -49.2707 -49.2707 -49.1822 -49.1822 -22.4770 -22.4770 -22.2868 -22.2868 -22.1107 -22.1107 -14.5981 -14.5981 -14.0556 -14.0556 -13.7408 -13.7408 -13.5727 -13.5727 -13.3578 -13.3578 -13.1081 -13.1081 1.5907 1.5907 2.4928 2.4928 5.2435 5.2435 10.6055 10.6055 10.7118 10.7118 11.5952 11.5952 12.3580 12.3580 12.9358 12.9358 13.4008 13.4008 13.9414 13.9414 14.6261 14.6261 15.5861 15.5861 17.2778 17.2778 17.7097 17.7097 19.0705 19.0705 19.2933 19.2933 20.4433 20.4433 20.7403 20.7403 20.8749 20.8749 21.3460 21.3460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9907 0.9907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3956 ( 2252 PWs) bands (ev): -49.3440 -49.3440 -49.2571 -49.2571 -49.1690 -49.1690 -22.5009 -22.5009 -22.3218 -22.3218 -22.1574 -22.1574 -14.5906 -14.5906 -14.0790 -14.0790 -13.8867 -13.8867 -13.7339 -13.7339 -13.4609 -13.4609 -13.1389 -13.1389 1.9788 1.9788 2.2689 2.2689 5.4436 5.4436 10.5113 10.5113 10.6096 10.6096 11.3779 11.3779 12.7922 12.7922 12.9729 12.9729 13.1133 13.1133 14.0137 14.0137 14.8489 14.8489 16.6104 16.6104 16.8304 16.8304 17.7807 17.7807 19.0741 19.0741 19.3719 19.3719 19.9772 19.9772 20.3640 20.3640 20.9928 20.9928 21.1592 21.1592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9879 0.9879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.5934 ( 2254 PWs) bands (ev): -49.3279 -49.3279 -49.2417 -49.2417 -49.1541 -49.1541 -22.5298 -22.5298 -22.3634 -22.3634 -22.2124 -22.2124 -14.6010 -14.6010 -14.1673 -14.1673 -14.0681 -14.0681 -13.8539 -13.8539 -13.5324 -13.5324 -13.1394 -13.1394 1.9391 1.9391 2.3563 2.3563 5.6980 5.6980 9.9997 9.9997 10.9574 10.9574 11.8868 11.8868 12.2111 12.2111 12.7900 12.7900 13.2772 13.2772 14.0871 14.0871 15.0126 15.0126 16.3672 16.3672 16.9560 16.9560 18.4141 18.4141 19.1345 19.1345 19.4887 19.4887 20.0667 20.0667 20.6289 20.6289 20.9576 20.9576 21.3800 21.3800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4896 0.4896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.7912 ( 2257 PWs) bands (ev): -49.3175 -49.3175 -49.2315 -49.2315 -49.1443 -49.1443 -22.5495 -22.5495 -22.3916 -22.3916 -22.2495 -22.2495 -14.6212 -14.6212 -14.2597 -14.2597 -14.1866 -14.1866 -13.8937 -13.8937 -13.5545 -13.5545 -13.1291 -13.1291 1.7002 1.7002 2.5573 2.5573 5.8841 5.8841 9.8511 9.8511 11.4954 11.4954 11.7046 11.7046 11.9126 11.9126 12.7821 12.7821 13.0280 13.0280 14.1657 14.1657 15.0586 15.0586 16.1986 16.1986 16.9761 16.9761 18.6491 18.6491 19.1730 19.1730 19.7761 19.7761 19.9288 19.9288 21.1853 21.1853 21.3900 21.3900 22.0826 22.0826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0537 0.0537 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 2250 PWs) bands (ev): -49.3199 -49.3199 -49.3198 -49.3198 -49.1874 -49.1874 -22.4587 -22.4587 -22.2007 -22.2007 -22.1662 -22.1662 -14.5406 -14.5406 -13.9935 -13.9935 -13.8026 -13.8026 -13.4087 -13.4087 -13.3024 -13.3024 -13.2387 -13.2387 1.9526 1.9526 2.0196 2.0196 5.2080 5.2080 10.4917 10.4917 11.8414 11.8414 11.9630 11.9630 11.9669 11.9669 12.1086 12.1086 13.3532 13.3532 14.0148 14.0148 14.1328 14.1328 15.9443 15.9443 16.0225 16.0225 18.2365 18.2365 19.2650 19.2650 20.1114 20.1114 21.2724 21.2724 21.3951 21.3951 21.4658 21.4658 21.6230 21.6231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1978 ( 2238 PWs) bands (ev): -49.3145 -49.3145 -49.3144 -49.3144 -49.1822 -49.1822 -22.4678 -22.4678 -22.2156 -22.2156 -22.1824 -22.1824 -14.5286 -14.5286 -14.0136 -14.0136 -13.8368 -13.8368 -13.4856 -13.4856 -13.3393 -13.3393 -13.2735 -13.2735 2.0240 2.0240 2.0813 2.0813 5.2849 5.2849 10.7808 10.7808 11.0657 11.0657 11.1028 11.1028 12.5887 12.5887 12.7851 12.7851 13.2330 13.2330 14.1183 14.1183 14.2505 14.2505 16.4435 16.4435 16.5753 16.5753 17.5825 17.5825 18.4566 18.4566 20.1133 20.1133 20.9677 20.9677 20.9890 20.9890 21.5528 21.5528 21.7864 21.7864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774 0.3956 ( 2253 PWs) bands (ev): -49.3008 -49.3008 -49.3007 -49.3007 -49.1691 -49.1691 -22.4923 -22.4923 -22.2550 -22.2550 -22.2247 -22.2247 -14.5058 -14.5058 -14.0856 -14.0856 -13.9554 -13.9554 -13.6625 -13.6625 -13.4003 -13.4003 -13.3240 -13.3240 2.1403 2.1403 2.1741 2.1741 5.4904 5.4904 10.4842 10.4842 10.5360 10.5360 11.4077 11.4077 12.8293 12.8293 13.0054 13.0054 13.1551 13.1551 14.2511 14.2511 14.3913 14.3913 16.6625 16.6625 17.4339 17.4339 17.7369 17.7369 17.8454 17.8454 19.7809 19.7809 20.2732 20.2732 20.2960 20.2960 21.9545 21.9545 22.1274 22.1274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774 0.5934 ( 2238 PWs) bands (ev): -49.2850 -49.2850 -49.2849 -49.2849 -49.1541 -49.1541 -22.5217 -22.5217 -22.3012 -22.3012 -22.2742 -22.2742 -14.5005 -14.5005 -14.1950 -14.1950 -14.1241 -14.1241 -13.8246 -13.8246 -13.4236 -13.4236 -13.3353 -13.3353 2.1628 2.1628 2.1750 2.1750 5.7485 5.7485 10.4286 10.4286 10.5343 10.5343 11.7969 11.7969 12.3816 12.3816 12.9486 12.9486 13.0684 13.0684 14.3195 14.3195 14.4333 14.4333 16.3125 16.3125 17.0605 17.0605 18.9607 18.9607 19.1201 19.1201 19.5841 19.5841 19.9487 19.9487 19.9899 19.9899 22.1076 22.1076 22.2179 22.2179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7338 0.7338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.7912 ( 2250 PWs) bands (ev): -49.2747 -49.2747 -49.2746 -49.2746 -49.1444 -49.1444 -22.5420 -22.5420 -22.3327 -22.3327 -22.3077 -22.3077 -14.5163 -14.5163 -14.2706 -14.2706 -14.2467 -14.2467 -13.9020 -13.9020 -13.4217 -13.4217 -13.3282 -13.3282 2.1203 2.1203 2.1227 2.1227 5.9358 5.9358 10.7308 10.7308 10.8375 10.8375 11.8422 11.8422 12.0592 12.0592 12.5332 12.5332 12.6180 12.6180 14.4326 14.4326 14.5020 14.5020 16.3429 16.3429 16.9254 16.9254 19.3520 19.3520 19.5057 19.5057 19.6212 19.6212 20.1957 20.1957 20.3422 20.3422 22.3101 22.3101 22.6901 22.6901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.1339 ev ! total energy = -483.06732051 Ry Harris-Foulkes estimate = -483.06732051 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -70.04733015 Ry hartree contribution = 68.40336534 Ry xc contribution = -140.61050347 Ry ewald contribution = -340.81260892 Ry smearing contrib. (-TS) = -0.00024331 Ry convergence has been achieved in 11 iterations Writing output data file TaN.save init_run : 1.32s CPU 1.48s WALL ( 1 calls) electrons : 38.82s CPU 39.72s WALL ( 1 calls) Called by init_run: wfcinit : 1.15s CPU 1.20s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 32.95s CPU 33.73s WALL ( 11 calls) sum_band : 5.31s CPU 5.39s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.03s CPU 0.03s WALL ( 12 calls) newd : 0.52s CPU 0.54s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 805 calls) cegterg : 32.00s CPU 32.64s WALL ( 385 calls) Called by sum_band: sum_band:bec : 1.31s CPU 1.35s WALL ( 385 calls) addusdens : 0.20s CPU 0.21s WALL ( 11 calls) Called by *egterg: h_psi : 18.88s CPU 19.33s WALL ( 1543 calls) s_psi : 1.56s CPU 1.57s WALL ( 1543 calls) g_psi : 0.03s CPU 0.03s WALL ( 1123 calls) cdiaghg : 10.28s CPU 10.40s WALL ( 1508 calls) cegterg:over : 0.88s CPU 0.88s WALL ( 1123 calls) cegterg:upda : 0.54s CPU 0.59s WALL ( 1123 calls) cegterg:last : 0.20s CPU 0.25s WALL ( 385 calls) cdiaghg:chol : 0.54s CPU 0.59s WALL ( 1508 calls) cdiaghg:inve : 0.36s CPU 0.36s WALL ( 1508 calls) cdiaghg:para : 0.68s CPU 0.63s WALL ( 3016 calls) Called by h_psi: h_psi:vloc : 15.91s CPU 16.25s WALL ( 1543 calls) h_psi:vnl : 2.92s CPU 3.04s WALL ( 1543 calls) add_vuspsi : 1.52s CPU 1.60s WALL ( 1543 calls) General routines calbec : 1.84s CPU 1.87s WALL ( 1928 calls) fft : 0.07s CPU 0.07s WALL ( 356 calls) ffts : 0.02s CPU 0.01s WALL ( 92 calls) fftw : 18.02s CPU 18.30s WALL ( 307680 calls) interpolate : 0.03s CPU 0.03s WALL ( 92 calls) Parallel routines fft_scatter : 7.67s CPU 7.67s WALL ( 308128 calls) PWSCF : 42.69s CPU 44.93s WALL This run was terminated on: 20:56:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=