Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:55 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 490 82 Max 59 33 11 1235 507 84 Sum 2107 1159 361 44401 18029 3001 bravais-lattice index = 14 lattice parameter (alat) = 9.8096 a.u. unit-cell volume = 457.9558 (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)= 9.809568 celldm(2)= 1.000000 celldm(3)= 0.560200 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 0.560200 ) 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 1.785076 ) 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 0.1983417), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 0.3966835), wk = 0.0061728 k( 4) = ( 0.0000000 0.0000000 0.5950252), wk = 0.0061728 k( 5) = ( 0.0000000 0.0000000 0.7933670), wk = 0.0061728 k( 6) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.1924501 0.1983417), wk = 0.0370370 k( 8) = ( 0.0000000 0.1924501 0.3966835), wk = 0.0370370 k( 9) = ( 0.0000000 0.1924501 0.5950252), wk = 0.0370370 k( 10) = ( 0.0000000 0.1924501 0.7933670), wk = 0.0370370 k( 11) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0185185 k( 12) = ( 0.0000000 0.3849002 0.1983417), wk = 0.0370370 k( 13) = ( 0.0000000 0.3849002 0.3966835), wk = 0.0370370 k( 14) = ( 0.0000000 0.3849002 0.5950252), wk = 0.0370370 k( 15) = ( 0.0000000 0.3849002 0.7933670), wk = 0.0370370 k( 16) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5773503 0.1983417), wk = 0.0185185 k( 18) = ( 0.0000000 -0.5773503 0.3966835), wk = 0.0185185 k( 19) = ( 0.0000000 -0.5773503 0.5950252), wk = 0.0185185 k( 20) = ( 0.0000000 -0.5773503 0.7933670), wk = 0.0185185 k( 21) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0185185 k( 22) = ( 0.1666667 0.2886751 0.1983417), wk = 0.0370370 k( 23) = ( 0.1666667 0.2886751 0.3966835), wk = 0.0370370 k( 24) = ( 0.1666667 0.2886751 0.5950252), wk = 0.0370370 k( 25) = ( 0.1666667 0.2886751 0.7933670), wk = 0.0370370 k( 26) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0370370 k( 27) = ( 0.1666667 0.4811252 0.1983417), wk = 0.0740741 k( 28) = ( 0.1666667 0.4811252 0.3966835), wk = 0.0740741 k( 29) = ( 0.1666667 0.4811252 0.5950252), wk = 0.0740741 k( 30) = ( 0.1666667 0.4811252 0.7933670), wk = 0.0740741 k( 31) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0061728 k( 32) = ( 0.3333333 0.5773503 0.1983417), wk = 0.0123457 k( 33) = ( 0.3333333 0.5773503 0.3966835), wk = 0.0123457 k( 34) = ( 0.3333333 0.5773503 0.5950252), wk = 0.0123457 k( 35) = ( 0.3333333 0.5773503 0.7933670), 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: 44401 G-vectors FFT dimensions: ( 60, 60, 32) Smooth grid: 18029 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 ( 1235) G-vector shells 0.00 Mb ( 571) 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) 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 = 2.1 total cpu time spent up to now is 5.9 secs total energy = -482.43933488 Ry Harris-Foulkes estimate = -484.06823866 Ry estimated scf accuracy < 2.08362835 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-03, avg # of iterations = 4.2 total cpu time spent up to now is 10.9 secs total energy = -481.67727220 Ry Harris-Foulkes estimate = -484.97735049 Ry estimated scf accuracy < 9.28630262 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-03, avg # of iterations = 4.2 total cpu time spent up to now is 15.7 secs total energy = -483.38275188 Ry Harris-Foulkes estimate = -483.79271406 Ry estimated scf accuracy < 1.46305373 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-03, avg # of iterations = 3.0 total cpu time spent up to now is 18.9 secs total energy = -483.52684096 Ry Harris-Foulkes estimate = -483.54291371 Ry estimated scf accuracy < 0.07653124 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 5.6 total cpu time spent up to now is 23.8 secs total energy = -483.53381370 Ry Harris-Foulkes estimate = -483.53960022 Ry estimated scf accuracy < 0.01420498 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-05, avg # of iterations = 3.4 total cpu time spent up to now is 27.5 secs total energy = -483.53643528 Ry Harris-Foulkes estimate = -483.53661378 Ry estimated scf accuracy < 0.00043015 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-07, avg # of iterations = 4.5 total cpu time spent up to now is 31.9 secs total energy = -483.53650988 Ry Harris-Foulkes estimate = -483.53652325 Ry estimated scf accuracy < 0.00002838 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-08, avg # of iterations = 3.1 total cpu time spent up to now is 35.8 secs total energy = -483.53651735 Ry Harris-Foulkes estimate = -483.53651866 Ry estimated scf accuracy < 0.00000320 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 2.3 total cpu time spent up to now is 39.0 secs total energy = -483.53651767 Ry Harris-Foulkes estimate = -483.53651776 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-10, avg # of iterations = 3.3 total cpu time spent up to now is 43.4 secs total energy = -483.53651773 Ry Harris-Foulkes estimate = -483.53651775 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-11, avg # of iterations = 2.4 total cpu time spent up to now is 46.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2237 PWs) bands (ev): -49.6079 -49.6079 -49.5602 -49.5602 -49.1947 -49.1947 -22.5520 -22.5520 -22.4029 -22.4029 -21.9819 -21.9819 -14.3156 -14.3156 -13.8259 -13.8259 -13.7015 -13.7015 -13.6345 -13.6345 -13.4092 -13.4092 -12.8593 -12.8593 1.0896 1.0896 4.1164 4.1164 4.5441 4.5441 9.2853 9.2853 12.1579 12.1579 12.5219 12.5219 13.2988 13.2988 13.3796 13.3796 13.9890 13.9890 16.1548 16.1548 16.5066 16.5066 16.5651 16.5651 16.9838 16.9838 17.4743 17.4743 18.1019 18.1019 18.5494 18.5494 20.2992 20.2992 20.5752 20.5752 20.7606 20.7606 21.4054 21.4054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1983 ( 2249 PWs) bands (ev): -49.6024 -49.6024 -49.5548 -49.5548 -49.1904 -49.1904 -22.5637 -22.5637 -22.4183 -22.4183 -21.9934 -21.9934 -14.2908 -14.2908 -13.8017 -13.8017 -13.7812 -13.7812 -13.7288 -13.7288 -13.4064 -13.4064 -12.9248 -12.9248 1.3716 1.3716 4.0076 4.0076 4.3842 4.3842 9.7332 9.7332 12.1540 12.1540 12.5289 12.5289 13.1952 13.1952 13.3097 13.3097 13.8763 13.8763 15.7743 15.7743 15.8612 15.8612 16.3172 16.3172 17.0486 17.0486 18.0061 18.0061 18.3870 18.3870 18.8097 18.8097 20.2400 20.2400 20.5351 20.5351 20.9317 20.9317 21.6345 21.6345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3967 ( 2238 PWs) bands (ev): -49.5881 -49.5881 -49.5411 -49.5411 -49.1791 -49.1791 -22.5945 -22.5945 -22.4574 -22.4574 -22.0227 -22.0227 -14.2271 -14.2271 -13.9743 -13.9743 -13.9536 -13.9536 -13.7360 -13.7360 -13.4027 -13.4027 -13.0844 -13.0844 2.1184 2.1184 3.7386 3.7386 3.9883 3.9883 10.9197 10.9197 12.0320 12.0320 12.3951 12.3951 12.9962 12.9962 13.0315 13.0315 13.2157 13.2157 15.0694 15.0694 15.0722 15.0722 17.1287 17.1287 17.2192 17.2192 18.9540 18.9540 18.9663 18.9663 19.3136 19.3136 19.4237 19.4237 19.4724 19.4724 21.3087 21.3087 22.1906 22.1906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.6125 0.6125 0.0423 0.0423 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5950 ( 2280 PWs) bands (ev): -49.5721 -49.5721 -49.5256 -49.5256 -49.1665 -49.1665 -22.6314 -22.6314 -22.5052 -22.5052 -22.0570 -22.0570 -14.1904 -14.1904 -14.1793 -14.1793 -14.1533 -14.1533 -13.6523 -13.6523 -13.4079 -13.4079 -13.2574 -13.2574 3.0663 3.0663 3.4409 3.4409 3.5536 3.5536 11.5697 11.5697 11.7947 11.7947 11.9543 11.9543 12.2634 12.2634 13.1314 13.1314 13.2065 13.2065 15.0296 15.0296 15.0643 15.0643 17.4244 17.4244 17.6931 17.6931 17.8462 17.8462 18.8261 18.8261 19.7002 19.7002 20.1260 20.1260 21.1597 21.1597 22.0441 22.0441 22.4347 22.4347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7934 ( 2280 PWs) bands (ev): -49.5615 -49.5615 -49.5154 -49.5154 -49.1581 -49.1581 -22.6565 -22.6565 -22.5374 -22.5374 -22.0796 -22.0796 -14.3344 -14.3344 -14.3057 -14.3057 -14.1040 -14.1040 -13.5844 -13.5844 -13.4236 -13.4236 -13.3655 -13.3655 3.2505 3.2505 3.2784 3.2784 3.7948 3.7948 10.6749 10.6749 11.4218 11.4218 11.5773 11.5773 12.6291 12.6291 13.2413 13.2413 13.9191 13.9191 15.5524 15.5524 15.6230 15.6230 16.5973 16.5973 16.7292 16.7292 17.5662 17.5662 20.1231 20.1231 20.5277 20.5277 20.6373 20.6373 21.4965 21.4965 22.0496 22.0496 22.3387 22.3387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.0000 ( 2270 PWs) bands (ev): -49.6051 -49.6051 -49.5631 -49.5631 -49.1949 -49.1949 -22.5432 -22.5432 -22.4107 -22.4107 -21.9845 -21.9845 -14.2898 -14.2898 -13.8724 -13.8724 -13.6608 -13.6608 -13.6298 -13.6298 -13.4361 -13.4361 -12.8618 -12.8618 1.2555 1.2555 3.9405 3.9405 4.4326 4.4326 9.7010 9.7010 11.8433 11.8433 12.4754 12.4754 13.3089 13.3089 13.4524 13.4524 14.2485 14.2485 15.6911 15.6911 15.7992 15.7992 16.0153 16.0153 16.5235 16.5235 17.9269 17.9269 18.5775 18.5775 19.6518 19.6518 20.5511 20.5511 20.7276 20.7276 20.9374 20.9374 21.4140 21.4140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1983 ( 2251 PWs) bands (ev): -49.5995 -49.5995 -49.5576 -49.5576 -49.1905 -49.1905 -22.5550 -22.5550 -22.4256 -22.4256 -21.9955 -21.9955 -14.2668 -14.2668 -13.8756 -13.8756 -13.7246 -13.7246 -13.7125 -13.7125 -13.4309 -13.4309 -12.9260 -12.9260 1.5258 1.5258 3.8745 3.8745 4.2971 4.2971 10.0619 10.0619 11.8724 11.8724 12.4353 12.4353 13.2600 13.2600 13.3941 13.3941 14.0377 14.0377 15.0895 15.0895 15.7353 15.7353 16.1085 16.1085 16.4530 16.4530 18.3233 18.3233 18.7775 18.7775 19.7488 19.7488 20.3435 20.3435 20.6630 20.6630 21.1267 21.1267 21.6471 21.6471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3967 ( 2254 PWs) bands (ev): -49.5854 -49.5854 -49.5439 -49.5439 -49.1792 -49.1792 -22.5863 -22.5863 -22.4651 -22.4651 -22.0242 -22.0242 -14.2128 -14.2128 -13.9951 -13.9951 -13.9393 -13.9393 -13.7281 -13.7281 -13.4221 -13.4221 -13.0835 -13.0835 2.2356 2.2356 3.6846 3.6846 3.9507 3.9507 11.0301 11.0301 11.8446 11.8446 12.2915 12.2915 13.0079 13.0079 13.1275 13.1275 13.3377 13.3377 14.7201 14.7201 15.0753 15.0753 16.3905 16.3905 17.3666 17.3666 18.7940 18.7940 19.0362 19.0362 19.4221 19.4221 19.8181 19.8181 20.3665 20.3665 21.8759 21.8759 22.0752 22.0752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6409 0.6409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.5950 ( 2266 PWs) bands (ev): -49.5693 -49.5693 -49.5283 -49.5283 -49.1665 -49.1665 -22.6239 -22.6239 -22.5123 -22.5123 -22.0576 -22.0576 -14.2297 -14.2297 -14.1898 -14.1898 -14.0838 -14.0838 -13.6658 -13.6658 -13.4192 -13.4192 -13.2531 -13.2531 3.1180 3.1180 3.4438 3.4438 3.5586 3.5586 11.3514 11.3514 11.9133 11.9133 11.9945 11.9945 12.3291 12.3291 13.0135 13.0135 13.3491 13.3491 14.8402 14.8402 15.0817 15.0817 16.7180 16.7180 17.6052 17.6052 17.7484 17.7484 18.9730 18.9730 20.0066 20.0066 20.7980 20.7980 21.1820 21.1820 22.1400 22.1400 22.3247 22.3247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7934 ( 2278 PWs) bands (ev): -49.5588 -49.5588 -49.5181 -49.5181 -49.1581 -49.1581 -22.6495 -22.6495 -22.5445 -22.5445 -22.0798 -22.0798 -14.3490 -14.3490 -14.3138 -14.3138 -14.0596 -14.0596 -13.6142 -13.6142 -13.4239 -13.4239 -13.3579 -13.3579 3.2675 3.2675 3.3096 3.3096 3.7833 3.7833 10.7251 10.7251 11.5431 11.5431 11.6844 11.6844 12.5637 12.5637 13.1203 13.1203 13.8567 13.8567 15.4907 15.4907 15.6386 15.6386 16.4814 16.4814 16.5813 16.5813 16.9212 16.9212 20.0904 20.0904 20.4538 20.4538 21.2250 21.2250 21.7752 21.7752 21.8515 21.8515 22.2551 22.2551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.0000 ( 2262 PWs) bands (ev): -49.5977 -49.5977 -49.5703 -49.5703 -49.1951 -49.1951 -22.5199 -22.5199 -22.4307 -22.4307 -21.9891 -21.9891 -14.2222 -14.2222 -13.9410 -13.9410 -13.6531 -13.6531 -13.6054 -13.6054 -13.4696 -13.4696 -12.8648 -12.8648 1.6940 1.6940 3.3533 3.3533 4.3999 4.3999 10.6013 10.6013 11.2456 11.2456 12.7593 12.7593 13.2789 13.2789 13.7388 13.7388 13.8253 13.8253 14.4629 14.4629 15.3092 15.3092 15.7155 15.7155 16.5445 16.5445 18.0266 18.0266 19.0723 19.0723 20.0154 20.0154 21.0011 21.0011 21.2051 21.2051 21.7547 21.7547 22.1119 22.1119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1983 ( 2250 PWs) bands (ev): -49.5922 -49.5922 -49.5648 -49.5648 -49.1907 -49.1907 -22.5322 -22.5322 -22.4456 -22.4456 -21.9996 -21.9996 -14.2041 -14.2041 -13.9458 -13.9458 -13.7272 -13.7272 -13.6718 -13.6718 -13.4650 -13.4650 -12.9276 -12.9276 1.9324 1.9324 3.3964 3.3964 4.2675 4.2675 10.7329 10.7329 11.3903 11.3903 12.5637 12.5637 13.3688 13.3688 13.6231 13.6231 13.9053 13.9053 14.2395 14.2395 14.6567 14.6567 16.0082 16.0082 16.5608 16.5608 18.5649 18.5649 19.1645 19.1645 20.2613 20.2613 20.5007 20.5007 21.1975 21.1975 21.6378 21.6378 22.1545 22.1545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3967 ( 2258 PWs) bands (ev): -49.5782 -49.5782 -49.5511 -49.5511 -49.1794 -49.1794 -22.5652 -22.5652 -22.4848 -22.4848 -22.0269 -22.0269 -14.1762 -14.1762 -14.0332 -14.0332 -13.9046 -13.9046 -13.7392 -13.7392 -13.4498 -13.4498 -13.0817 -13.0817 2.5417 2.5417 3.4492 3.4492 3.9336 3.9336 10.9553 10.9553 11.8484 11.8484 12.3886 12.3886 12.9462 12.9462 13.2254 13.2254 13.5682 13.5682 14.0279 14.0279 14.8606 14.8606 15.6263 15.6263 17.5667 17.5667 18.8568 18.8568 19.0518 19.0518 19.5961 19.5961 20.4852 20.4852 21.5975 21.5975 21.7722 21.7722 21.9562 21.9562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5950 ( 2263 PWs) bands (ev): -49.5622 -49.5622 -49.5354 -49.5354 -49.1665 -49.1665 -22.6045 -22.6045 -22.5313 -22.5313 -22.0589 -22.0589 -14.2503 -14.2503 -14.2141 -14.2141 -13.9840 -13.9840 -13.7161 -13.7161 -13.4317 -13.4317 -13.2475 -13.2475 3.2353 3.2353 3.4389 3.4389 3.5666 3.5666 11.0994 11.0994 11.7482 11.7482 12.2450 12.2450 12.7654 12.7654 12.8809 12.8809 13.4474 13.4474 14.2396 14.2396 15.0358 15.0358 15.9015 15.9015 17.5366 17.5366 17.7516 17.7516 18.9482 18.9482 20.2090 20.2090 21.3498 21.3498 21.5193 21.5193 22.1190 22.1190 22.3602 22.3602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7934 ( 2249 PWs) bands (ev): -49.5517 -49.5517 -49.5251 -49.5251 -49.1581 -49.1581 -22.6313 -22.6313 -22.5625 -22.5625 -22.0801 -22.0801 -14.3640 -14.3640 -14.3344 -14.3344 -13.9640 -13.9640 -13.6872 -13.6872 -13.4204 -13.4204 -13.3490 -13.3490 3.2861 3.2861 3.3677 3.3677 3.7833 3.7833 10.9208 10.9208 11.7464 11.7464 11.9861 11.9861 12.4165 12.4165 12.9318 12.9318 13.6123 13.6123 14.8792 14.8792 15.3674 15.3674 16.1785 16.1785 16.5154 16.5154 16.9839 16.9839 19.0424 19.0424 20.7272 20.7272 21.0744 21.0744 22.2165 22.2165 22.4666 22.4666 22.9140 22.9140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -49.5918 -49.5918 -49.5761 -49.5761 -49.1952 -49.1952 -22.5014 -22.5014 -22.4475 -22.4475 -21.9912 -21.9912 -14.1717 -14.1717 -13.9816 -13.9816 -13.6771 -13.6771 -13.5914 -13.5914 -13.4710 -13.4710 -12.8656 -12.8656 2.0813 2.0813 2.8889 2.8889 4.4083 4.4083 10.8074 10.8074 11.4565 11.4565 13.0973 13.0973 13.2424 13.2424 13.2599 13.2599 13.6562 13.6562 14.0200 14.0200 14.8863 14.8863 16.1261 16.1261 16.5644 16.5644 17.8142 17.8142 18.8562 18.8562 20.8055 20.8055 21.3486 21.3486 21.4530 21.4530 21.9065 21.9065 21.9244 21.9245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1983 ( 2270 PWs) bands (ev): -49.5863 -49.5863 -49.5707 -49.5707 -49.1908 -49.1908 -22.5146 -22.5146 -22.4624 -22.4624 -22.0017 -22.0017 -14.1582 -14.1582 -13.9829 -13.9829 -13.7422 -13.7422 -13.6623 -13.6623 -13.4712 -13.4712 -12.9281 -12.9281 2.2926 2.2926 2.9902 2.9902 4.2751 4.2751 10.7803 10.7803 11.7159 11.7159 12.6848 12.6848 13.1117 13.1117 13.6081 13.6081 13.8012 13.8012 13.9976 13.9976 14.2126 14.2126 16.0431 16.0431 16.6536 16.6536 18.5509 18.5509 19.1305 19.1305 20.4649 20.4649 20.7748 20.7748 21.3817 21.3817 21.9879 21.9879 22.1640 22.1640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3967 ( 2270 PWs) bands (ev): -49.5724 -49.5724 -49.5568 -49.5568 -49.1795 -49.1795 -22.5485 -22.5485 -22.5009 -22.5009 -22.0284 -22.0284 -14.1512 -14.1512 -14.0538 -14.0538 -13.8793 -13.8793 -13.7646 -13.7646 -13.4571 -13.4571 -13.0809 -13.0809 2.8196 2.8196 3.1934 3.1934 3.9394 3.9394 10.7691 10.7691 12.3857 12.3857 12.4818 12.4818 12.5503 12.5503 13.2820 13.2820 13.6347 13.6347 13.7402 13.7402 14.5614 14.5614 15.5353 15.5353 17.5882 17.5882 18.8706 18.8706 19.1445 19.1445 19.8008 19.8008 20.5514 20.5514 21.3721 21.3721 22.1252 22.1252 22.1802 22.1802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5950 ( 2252 PWs) bands (ev): -49.5565 -49.5565 -49.5410 -49.5410 -49.1665 -49.1665 -22.5890 -22.5890 -22.5465 -22.5465 -22.0595 -22.0595 -14.2476 -14.2476 -14.2331 -14.2331 -13.9193 -13.9193 -13.7652 -13.7652 -13.4338 -13.4338 -13.2456 -13.2456 3.3146 3.3146 3.4178 3.4178 3.5690 3.5690 11.0149 11.0149 11.6110 11.6110 12.5965 12.5965 12.6700 12.6700 13.2325 13.2325 13.5132 13.5132 13.6184 13.6184 14.8743 14.8743 15.7121 15.7121 17.4911 17.4911 17.9011 17.9011 18.7222 18.7222 20.4079 20.4079 21.3063 21.3063 21.4492 21.4492 22.3067 22.3067 22.5573 22.5573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7934 ( 2250 PWs) bands (ev): -49.5461 -49.5461 -49.5307 -49.5307 -49.1581 -49.1581 -22.6167 -22.6167 -22.5773 -22.5773 -22.0804 -22.0804 -14.3617 -14.3617 -14.3521 -14.3521 -13.8956 -13.8956 -13.7462 -13.7462 -13.4179 -13.4179 -13.3466 -13.3466 3.2938 3.2938 3.3848 3.3848 3.7982 3.7982 11.1472 11.1472 11.6443 11.6443 12.2276 12.2276 12.4715 12.4715 12.9181 12.9181 13.2816 13.2816 14.5784 14.5784 14.9945 14.9945 16.0590 16.0590 16.5709 16.5709 17.4968 17.4968 18.3681 18.3681 20.7047 20.7047 20.8581 20.8581 22.4645 22.4645 22.9410 22.9410 23.0081 23.0081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.0000 ( 2259 PWs) bands (ev): -49.5999 -49.5999 -49.5681 -49.5681 -49.1951 -49.1951 -22.5265 -22.5265 -22.4248 -22.4248 -21.9879 -21.9879 -14.2409 -14.2409 -13.9244 -13.9244 -13.6539 -13.6539 -13.6075 -13.6075 -13.4638 -13.4638 -12.8640 -12.8640 1.5599 1.5599 3.5393 3.5393 4.3856 4.3856 10.3757 10.3757 11.3699 11.3699 12.6304 12.6304 13.2936 13.2936 13.6423 13.6423 14.0389 14.0389 14.7608 14.7608 15.4646 15.4646 15.7005 15.7005 16.4808 16.4808 18.0987 18.0987 19.0203 19.0203 20.1300 20.1300 20.7950 20.7950 20.9365 20.9365 21.5282 21.5282 21.6191 21.6191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1983 ( 2249 PWs) bands (ev): -49.5943 -49.5943 -49.5627 -49.5627 -49.1906 -49.1906 -22.5388 -22.5388 -22.4396 -22.4396 -21.9985 -21.9985 -14.2217 -14.2217 -13.9287 -13.9287 -13.7319 -13.7319 -13.6723 -13.6723 -13.4583 -13.4583 -12.9272 -12.9272 1.8080 1.8080 3.5557 3.5557 4.2529 4.2529 10.6088 10.6088 11.4163 11.4163 12.5605 12.5605 13.2243 13.2243 13.6339 13.6339 14.1143 14.1143 14.2173 14.2173 15.1298 15.1298 15.8503 15.8503 16.5685 16.5685 18.5553 18.5553 19.0773 19.0773 20.3804 20.3804 20.6186 20.6186 20.8005 20.8005 21.2795 21.2795 21.9324 21.9324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3967 ( 2253 PWs) bands (ev): -49.5803 -49.5803 -49.5489 -49.5489 -49.1793 -49.1793 -22.5712 -22.5712 -22.4790 -22.4790 -22.0262 -22.0262 -14.1869 -14.1869 -14.0183 -14.0183 -13.9213 -13.9213 -13.7309 -13.7309 -13.4440 -13.4440 -13.0820 -13.0820 2.4480 2.4480 3.5426 3.5426 3.9189 3.9189 11.1917 11.1917 11.4637 11.4637 12.5381 12.5381 12.8438 12.8438 13.2842 13.2842 13.5392 13.5392 14.1994 14.1994 15.0678 15.0678 15.5606 15.5606 17.6034 17.6034 18.7185 18.7185 18.9662 18.9662 19.9943 19.9943 20.1289 20.1289 21.3707 21.3707 21.6539 21.6539 22.2123 22.2123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5950 ( 2259 PWs) bands (ev): -49.5643 -49.5643 -49.5333 -49.5333 -49.1665 -49.1665 -22.6101 -22.6101 -22.5256 -22.5256 -22.0585 -22.0585 -14.2518 -14.2518 -14.2015 -14.2015 -14.0124 -14.0124 -13.6992 -13.6992 -13.4296 -13.4296 -13.2485 -13.2485 3.2035 3.2035 3.4447 3.4447 3.5619 3.5619 11.2030 11.2030 11.7311 11.7311 12.1730 12.1730 12.6032 12.6032 12.9447 12.9447 13.4352 13.4352 14.4775 14.4775 15.0423 15.0423 15.9961 15.9961 17.5727 17.5727 17.7013 17.7013 18.9739 18.9739 20.4259 20.4259 20.9451 20.9451 21.8002 21.8002 22.0134 22.0134 22.1830 22.1830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7934 ( 2266 PWs) bands (ev): -49.5538 -49.5538 -49.5231 -49.5231 -49.1581 -49.1581 -22.6367 -22.6367 -22.5573 -22.5573 -22.0801 -22.0801 -14.3641 -14.3641 -14.3258 -14.3258 -13.9913 -13.9913 -13.6655 -13.6655 -13.4217 -13.4217 -13.3510 -13.3510 3.2518 3.2518 3.3933 3.3933 3.7721 3.7721 10.8554 10.8554 11.7583 11.7583 11.8801 11.8801 12.4352 12.4352 12.9577 12.9577 13.7057 13.7057 14.8966 14.8966 15.6123 15.6123 16.2806 16.2806 16.5280 16.5280 16.8137 16.8137 19.2275 19.2275 20.8797 20.8797 21.5794 21.5794 21.7618 21.7618 22.1016 22.1016 22.8025 22.8025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4811-0.0000 ( 2253 PWs) bands (ev): -49.5918 -49.5918 -49.5760 -49.5760 -49.1952 -49.1952 -22.5006 -22.5006 -22.4483 -22.4483 -21.9912 -21.9912 -14.1660 -14.1660 -13.9860 -13.9860 -13.6926 -13.6926 -13.5806 -13.5806 -13.4681 -13.4681 -12.8649 -12.8649 2.0445 2.0445 2.9570 2.9570 4.3706 4.3706 10.9358 10.9358 11.3573 11.3573 12.9687 12.9687 13.1357 13.1357 13.2800 13.2800 13.8420 13.8420 14.0031 14.0031 14.8869 14.8869 16.1585 16.1585 16.5153 16.5153 18.0295 18.0295 18.8890 18.8890 20.4854 20.4854 21.3655 21.3655 21.6454 21.6454 21.9212 21.9212 22.0514 22.0514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4811 0.1983 ( 2256 PWs) bands (ev): -49.5863 -49.5863 -49.5706 -49.5706 -49.1908 -49.1908 -22.5138 -22.5138 -22.4629 -22.4629 -22.0016 -22.0016 -14.1539 -14.1539 -13.9822 -13.9822 -13.7635 -13.7635 -13.6483 -13.6483 -13.4688 -13.4688 -12.9274 -12.9274 2.2554 2.2554 3.0610 3.0610 4.2352 4.2352 10.9561 10.9561 11.4868 11.4868 12.8168 12.8168 12.9613 12.9613 13.4442 13.4442 13.8544 13.8544 14.0630 14.0630 14.4182 14.4182 15.9035 15.9035 16.7338 16.7338 18.6048 18.6048 19.0872 19.0872 20.5182 20.5182 20.9031 20.9031 21.4898 21.4898 21.7601 21.7601 22.1148 22.1148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4811 0.3967 ( 2254 PWs) bands (ev): -49.5724 -49.5724 -49.5568 -49.5568 -49.1794 -49.1794 -22.5480 -22.5480 -22.5011 -22.5011 -22.0282 -22.0282 -14.1558 -14.1558 -14.0309 -14.0309 -13.9107 -13.9107 -13.7528 -13.7528 -13.4556 -13.4556 -13.0804 -13.0804 2.7796 2.7796 3.2714 3.2714 3.8963 3.8963 11.0131 11.0131 11.6914 11.6914 12.3482 12.3482 13.0173 13.0173 13.4711 13.4711 13.6939 13.6939 13.8494 13.8494 14.5822 14.5822 15.1829 15.1829 17.6676 17.6676 18.7349 18.7349 19.0332 19.0332 20.2749 20.2749 20.7490 20.7490 21.3557 21.3557 21.7177 21.7177 22.1903 22.1903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4811 0.5950 ( 2258 PWs) bands (ev): -49.5565 -49.5565 -49.5410 -49.5410 -49.1665 -49.1665 -22.5890 -22.5890 -22.5465 -22.5465 -22.0595 -22.0595 -14.2642 -14.2642 -14.2117 -14.2117 -13.9291 -13.9291 -13.7606 -13.7606 -13.4335 -13.4335 -13.2455 -13.2455 3.3132 3.3132 3.4318 3.4318 3.5541 3.5541 11.1654 11.1654 11.5483 11.5483 12.2304 12.2304 12.8777 12.8777 13.1647 13.1647 13.4646 13.4646 13.9766 13.9766 14.8373 14.8373 15.4703 15.4703 17.5970 17.5970 17.8394 17.8394 18.5886 18.5886 20.7839 20.7839 21.4329 21.4329 21.6732 21.6732 22.2112 22.2112 22.5015 22.5015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4811 0.7934 ( 2256 PWs) bands (ev): -49.5461 -49.5461 -49.5307 -49.5307 -49.1581 -49.1581 -22.6168 -22.6168 -22.5772 -22.5772 -22.0804 -22.0804 -14.3735 -14.3735 -14.3390 -14.3390 -13.9011 -13.9011 -13.7414 -13.7414 -13.4180 -13.4180 -13.3474 -13.3474 3.2215 3.2215 3.4924 3.4924 3.7616 3.7616 11.1476 11.1476 11.7969 11.7969 12.2215 12.2215 12.4329 12.4329 12.8490 12.8490 13.3329 13.3329 14.0872 14.0872 15.4320 15.4320 15.9493 15.9493 16.6928 16.6928 17.3998 17.3998 18.2089 18.2089 21.2325 21.2325 21.3392 21.3392 22.2430 22.2430 22.5872 22.5872 22.8784 22.8784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-0.0000 ( 2256 PWs) bands (ev): -49.5839 -49.5839 -49.5839 -49.5839 -49.1953 -49.1953 -22.4752 -22.4752 -22.4731 -22.4731 -21.9923 -21.9923 -14.1098 -14.1098 -14.0338 -14.0338 -13.7215 -13.7215 -13.5675 -13.5675 -13.4625 -13.4625 -12.8645 -12.8645 2.4408 2.4408 2.5584 2.5584 4.3351 4.3351 10.9181 10.9181 12.0659 12.0659 12.2776 12.2776 13.2668 13.2668 13.3406 13.3406 13.3610 13.3610 14.3690 14.3690 14.4179 14.4179 16.4478 16.4478 16.5066 16.5066 18.3455 18.3455 18.4310 18.4310 21.3952 21.3952 21.4252 21.4252 21.4829 21.4829 21.7792 21.7792 22.0427 22.0427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1983 ( 2244 PWs) bands (ev): -49.5784 -49.5784 -49.5784 -49.5784 -49.1908 -49.1908 -22.4890 -22.4890 -22.4869 -22.4869 -22.0024 -22.0024 -14.1098 -14.1098 -14.0126 -14.0126 -13.7947 -13.7947 -13.6345 -13.6345 -13.4663 -13.4663 -12.9266 -12.9266 2.6115 2.6115 2.7195 2.7195 4.1962 4.1962 10.9956 10.9956 12.0016 12.0016 12.1620 12.1620 13.3041 13.3041 13.3708 13.3708 13.4034 13.4034 14.2275 14.2275 14.3469 14.3469 15.8158 15.8158 16.8923 16.8923 18.7517 18.7517 18.8270 18.8270 21.0297 21.0297 21.1375 21.1375 21.2473 21.2473 21.7755 21.7755 21.9869 21.9869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3967 ( 2247 PWs) bands (ev): -49.5646 -49.5646 -49.5646 -49.5646 -49.1795 -49.1795 -22.5254 -22.5254 -22.5233 -22.5233 -22.0288 -22.0288 -14.1492 -14.1492 -13.9894 -13.9894 -13.9581 -13.9581 -13.7546 -13.7546 -13.4560 -13.4560 -13.0794 -13.0794 3.0177 3.0177 3.0891 3.0891 3.8482 3.8482 11.2750 11.2750 11.6803 11.6803 11.7245 11.7245 13.4734 13.4734 13.4845 13.4845 13.8057 13.8057 14.2425 14.2425 14.2761 14.2761 14.5846 14.5846 17.7232 17.7232 18.7667 18.7667 18.9245 18.9245 20.8992 20.8992 20.9257 20.9257 21.1054 21.1054 21.5989 21.5989 22.2017 22.2017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5950 ( 2238 PWs) bands (ev): -49.5487 -49.5487 -49.5487 -49.5487 -49.1665 -49.1665 -22.5686 -22.5686 -22.5665 -22.5665 -22.0597 -22.0597 -14.2740 -14.2740 -14.2041 -14.2041 -13.8932 -13.8932 -13.7952 -13.7952 -13.4333 -13.4333 -13.2446 -13.2446 3.3689 3.3689 3.4293 3.4293 3.5283 3.5283 11.4171 11.4171 11.4683 11.4683 11.8284 11.8284 13.1351 13.1351 13.2557 13.2557 13.5445 13.5445 13.9188 13.9188 14.8792 14.8792 14.9293 14.9293 17.8550 17.8550 17.9169 17.9169 18.0917 18.0917 21.4551 21.4551 21.6018 21.6018 21.8162 21.8162 22.2838 22.2838 22.4022 22.4022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7934 ( 2250 PWs) bands (ev): -49.5384 -49.5384 -49.5384 -49.5384 -49.1581 -49.1581 -22.5981 -22.5981 -22.5959 -22.5959 -22.0805 -22.0805 -14.3810 -14.3810 -14.3374 -14.3374 -13.8470 -13.8470 -13.7912 -13.7912 -13.4166 -13.4166 -13.3473 -13.3473 3.1798 3.1798 3.6492 3.6492 3.6651 3.6651 11.4466 11.4466 11.6371 11.6371 12.4778 12.4778 12.6621 12.6621 12.7927 12.7927 12.9931 12.9931 13.4788 13.4788 15.6692 15.6692 15.6726 15.6726 17.1476 17.1476 17.3433 17.3433 17.7058 17.7058 21.9000 21.9000 22.0092 22.0092 22.2037 22.2037 22.3032 22.3032 22.4607 22.4607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 19.4300 ev ! total energy = -483.53651774 Ry Harris-Foulkes estimate = -483.53651774 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -38.88648830 Ry hartree contribution = 52.81935134 Ry xc contribution = -140.11072837 Ry ewald contribution = -357.35859362 Ry smearing contrib. (-TS) = -0.00005880 Ry convergence has been achieved in 11 iterations Writing output data file TaN.save init_run : 1.35s CPU 1.42s WALL ( 1 calls) electrons : 42.88s CPU 43.79s WALL ( 1 calls) Called by init_run: wfcinit : 1.17s CPU 1.21s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 37.06s CPU 37.84s WALL ( 11 calls) sum_band : 5.25s CPU 5.37s 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 : 0.02s 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 : 0.05s CPU 0.05s WALL ( 805 calls) cegterg : 36.03s CPU 36.75s WALL ( 385 calls) Called by sum_band: sum_band:bec : 1.36s CPU 1.34s WALL ( 385 calls) addusdens : 0.21s CPU 0.21s WALL ( 11 calls) Called by *egterg: h_psi : 20.02s CPU 20.52s WALL ( 1756 calls) s_psi : 1.62s CPU 1.65s WALL ( 1756 calls) g_psi : 0.03s CPU 0.04s WALL ( 1336 calls) cdiaghg : 12.82s CPU 12.95s WALL ( 1721 calls) cegterg:over : 0.94s CPU 1.01s WALL ( 1336 calls) cegterg:upda : 0.65s CPU 0.70s WALL ( 1336 calls) cegterg:last : 0.26s CPU 0.26s WALL ( 385 calls) cdiaghg:chol : 0.73s CPU 0.72s WALL ( 1721 calls) cdiaghg:inve : 0.43s CPU 0.46s WALL ( 1721 calls) cdiaghg:para : 0.77s CPU 0.79s WALL ( 3442 calls) Called by h_psi: h_psi:vloc : 16.76s CPU 17.26s WALL ( 1756 calls) h_psi:vnl : 3.22s CPU 3.23s WALL ( 1756 calls) add_vuspsi : 1.69s CPU 1.70s WALL ( 1756 calls) General routines calbec : 1.98s CPU 1.97s WALL ( 2141 calls) fft : 0.06s CPU 0.07s WALL ( 356 calls) ffts : 0.02s CPU 0.01s WALL ( 92 calls) fftw : 18.77s CPU 19.22s WALL ( 321916 calls) interpolate : 0.04s CPU 0.03s WALL ( 92 calls) Parallel routines fft_scatter : 7.80s CPU 8.07s WALL ( 322364 calls) PWSCF : 46.81s CPU 50.09s WALL This run was terminated on: 20:56:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=