Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:46:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 38 11 2974 1424 217 Max 63 39 12 2981 1445 223 Sum 2245 1393 397 107147 51679 7901 bravais-lattice index = 14 lattice parameter (alat) = 10.0477 a.u. unit-cell volume = 1084.1683 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 325.0000 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)= 10.047673 celldm(2)= 1.000000 celldm(3)= 1.234155 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 1.234155 ) 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 0.810271 ) PseudoPot. # 1 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 Mo 14.00 95.94000 Mo( 1.00) B 3.00 10.81100 B( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6170773 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6170773 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6170773 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6170773 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6170773 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6170773 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6170773 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6170773 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6170773 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6170773 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6170773 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6170773 ) 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= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2025678), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.4051356), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.2025678), wk = 0.0833333 k( 6) = ( 0.0000000 0.1924501 -0.4051356), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.2025678), wk = 0.0833333 k( 9) = ( 0.0000000 0.3849002 -0.4051356), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.2025678), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.4051356), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.2025678), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.4051356), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.2025678), wk = 0.1666667 k( 18) = ( 0.1666667 0.4811252 -0.4051356), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.2025678), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.4051356), wk = 0.0138889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0833333 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0833333 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1666667 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 Dense grid: 107147 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 51679 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 380, 124) NL pseudopotentials 1.04 Mb ( 190, 360) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2979) G-vector shells 0.01 Mb ( 1367) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.88 Mb ( 380, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 1.36 Mb ( 360, 2, 124) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 103.99190, renormalised to 104.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 49.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 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 13.8 secs total energy = -657.72224661 Ry Harris-Foulkes estimate = -659.28936648 Ry estimated scf accuracy < 2.03731387 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 3.4 total cpu time spent up to now is 26.2 secs total energy = -656.62408670 Ry Harris-Foulkes estimate = -661.10375631 Ry estimated scf accuracy < 14.42634075 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 3.5 total cpu time spent up to now is 37.2 secs total energy = -658.62885585 Ry Harris-Foulkes estimate = -659.06621236 Ry estimated scf accuracy < 1.91031835 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-03, avg # of iterations = 2.3 total cpu time spent up to now is 44.3 secs total energy = -658.84096173 Ry Harris-Foulkes estimate = -658.92914068 Ry estimated scf accuracy < 0.39886804 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-04, avg # of iterations = 2.1 total cpu time spent up to now is 51.4 secs total energy = -658.88136209 Ry Harris-Foulkes estimate = -658.88533967 Ry estimated scf accuracy < 0.01273796 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 4.4 total cpu time spent up to now is 63.1 secs total energy = -658.88572378 Ry Harris-Foulkes estimate = -658.88577969 Ry estimated scf accuracy < 0.00049560 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-07, avg # of iterations = 2.1 total cpu time spent up to now is 70.4 secs total energy = -658.88575245 Ry Harris-Foulkes estimate = -658.88577542 Ry estimated scf accuracy < 0.00007436 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-08, avg # of iterations = 3.0 total cpu time spent up to now is 78.9 secs total energy = -658.88576830 Ry Harris-Foulkes estimate = -658.88576865 Ry estimated scf accuracy < 0.00000187 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-09, avg # of iterations = 2.4 total cpu time spent up to now is 87.5 secs total energy = -658.88576856 Ry Harris-Foulkes estimate = -658.88576870 Ry estimated scf accuracy < 0.00000047 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-10, avg # of iterations = 2.5 total cpu time spent up to now is 95.0 secs total energy = -658.88576861 Ry Harris-Foulkes estimate = -658.88576862 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-11, avg # of iterations = 3.6 total cpu time spent up to now is 104.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6435 PWs) bands (ev): -45.1006 -45.1006 -45.0992 -45.0992 -44.9665 -44.9665 -44.9529 -44.9529 -21.0251 -21.0251 -21.0191 -21.0191 -20.8721 -20.8721 -20.8127 -20.8127 -18.6280 -18.6280 -18.6153 -18.6153 -18.5269 -18.5269 -18.5174 -18.5174 -18.5102 -18.5102 -18.3902 -18.3902 -18.2205 -18.2205 -18.2017 -18.2017 0.3726 0.3726 2.1762 2.1762 4.0490 4.0490 5.3702 5.3702 5.4065 5.4065 5.7422 5.7422 5.7475 5.7475 6.0826 6.0826 6.0867 6.0867 6.0913 6.0913 6.4311 6.4311 6.4923 6.4923 6.9159 6.9159 7.1869 7.1869 8.9590 8.9590 10.0474 10.0474 11.0992 11.0992 11.1437 11.1437 11.7867 11.7867 11.7879 11.7879 12.6209 12.6209 12.7915 12.7915 12.8344 12.8344 13.0819 13.0819 13.1421 13.1421 13.1875 13.1875 13.4143 13.4143 13.4629 13.4629 13.5572 13.5572 14.3125 14.3125 14.3158 14.3158 14.5780 14.5780 14.6023 14.6023 15.2501 15.2501 15.4004 15.4004 16.3434 16.3434 16.4568 16.4568 16.5315 16.5315 16.5785 16.5785 16.8551 16.8551 17.1575 17.1575 17.4848 17.4848 17.5768 17.5768 17.5950 17.5950 19.1659 19.1659 19.2876 19.2876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2026 ( 6496 PWs) bands (ev): -45.1006 -45.1006 -45.0997 -45.0997 -44.9649 -44.9649 -44.9551 -44.9551 -21.0243 -21.0243 -21.0200 -21.0200 -20.8630 -20.8630 -20.8210 -20.8210 -18.6262 -18.6262 -18.6173 -18.6173 -18.5162 -18.5162 -18.5111 -18.5111 -18.5082 -18.5082 -18.4116 -18.4116 -18.2180 -18.2180 -18.2047 -18.2047 0.5637 0.5637 1.7855 1.7855 4.3186 4.3186 5.3346 5.3346 5.3619 5.3619 5.5703 5.5703 5.5816 5.5816 5.6846 5.6846 6.2556 6.2556 6.2795 6.2795 6.5490 6.5490 6.6069 6.6069 7.1616 7.1616 7.7336 7.7336 8.5816 8.5816 9.9290 9.9290 11.0959 11.0959 11.1184 11.1184 11.7973 11.7973 11.8101 11.8101 12.5461 12.5461 12.5580 12.5580 12.5655 12.5655 12.7898 12.7898 12.8203 12.8203 13.2442 13.2442 13.6987 13.6987 13.7663 13.7663 13.9593 13.9593 13.9676 13.9676 14.0073 14.0073 14.7147 14.7147 14.7616 14.7616 15.7596 15.7596 15.7769 15.7769 16.2314 16.2314 16.3779 16.3779 16.4432 16.4432 16.6001 16.6001 16.7217 16.7217 17.1729 17.1729 17.4367 17.4367 17.4518 17.4518 17.5014 17.5014 18.8143 18.8143 18.9294 18.9294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1056 0.1056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4051 ( 6448 PWs) bands (ev): -45.1000 -45.1000 -45.1000 -45.1000 -44.9597 -44.9597 -44.9597 -44.9597 -21.0220 -21.0220 -21.0220 -21.0220 -20.8415 -20.8415 -20.8415 -20.8415 -18.6216 -18.6216 -18.6216 -18.6216 -18.5135 -18.5135 -18.5135 -18.5135 -18.4610 -18.4610 -18.4610 -18.4610 -18.2115 -18.2115 -18.2115 -18.2115 1.0923 1.0923 1.0923 1.0923 4.9374 4.9374 4.9374 4.9374 5.3746 5.3746 5.3746 5.3746 5.3923 5.3923 5.3923 5.3923 6.5214 6.5214 6.5214 6.5214 6.5677 6.5677 6.5677 6.5677 7.8103 7.8103 7.8103 7.8103 8.9437 8.9437 8.9437 8.9437 11.3915 11.3915 11.3915 11.3915 11.4025 11.4025 11.4025 11.4025 12.5002 12.5002 12.5002 12.5002 12.5128 12.5128 12.5128 12.5128 13.0570 13.0570 13.0570 13.0570 13.9054 13.9054 13.9054 13.9054 13.9677 13.9677 13.9677 13.9677 14.9092 14.9092 14.9092 14.9092 15.0821 15.0821 15.0821 15.0821 15.1044 15.1044 15.1044 15.1044 17.0432 17.0432 17.0432 17.0432 17.1466 17.1466 17.1466 17.1466 17.2533 17.2533 17.2533 17.2533 17.7103 17.7103 17.7103 17.7103 17.8134 17.8134 17.8134 17.8134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 6455 PWs) bands (ev): -45.0997 -45.0997 -45.0987 -45.0987 -44.9674 -44.9674 -44.9538 -44.9538 -21.0218 -21.0218 -21.0164 -21.0164 -20.8751 -20.8751 -20.8161 -20.8161 -18.6308 -18.6308 -18.6193 -18.6193 -18.5499 -18.5499 -18.5054 -18.5054 -18.4814 -18.4814 -18.3836 -18.3836 -18.2307 -18.2307 -18.2102 -18.2102 0.5274 0.5274 2.2587 2.2587 3.5571 3.5571 4.7717 4.7717 5.2219 5.2219 5.2553 5.2553 5.2754 5.2754 6.0802 6.0802 6.1301 6.1301 6.8256 6.8256 6.8311 6.8311 7.2025 7.2025 7.5886 7.5886 8.0657 8.0657 9.0997 9.0997 9.7248 9.7248 11.0063 11.0063 11.0357 11.0357 11.5481 11.5481 11.6558 11.6558 12.1431 12.1431 12.1729 12.1729 12.4670 12.4670 12.6486 12.6486 12.7188 12.7188 12.7541 12.7541 13.1801 13.1801 13.6249 13.6249 13.8734 13.8734 14.1772 14.1772 14.2725 14.2725 14.9352 14.9352 15.0728 15.0728 15.7696 15.7696 15.9858 15.9858 16.0038 16.0038 16.0569 16.0569 16.7454 16.7454 17.0748 17.0748 17.2847 17.2847 17.3869 17.3869 17.4446 17.4446 17.7863 17.7863 17.9626 17.9626 18.4903 18.4903 18.6011 18.6011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0203 0.0203 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 0.0000 0.0000 k = 0.0000 0.1925 0.2026 ( 6477 PWs) bands (ev): -45.0996 -45.0996 -45.0989 -45.0989 -44.9655 -44.9655 -44.9559 -44.9559 -21.0210 -21.0210 -21.0172 -21.0172 -20.8660 -20.8660 -20.8243 -20.8243 -18.6291 -18.6291 -18.6210 -18.6210 -18.5376 -18.5376 -18.5078 -18.5078 -18.4740 -18.4740 -18.4031 -18.4031 -18.2278 -18.2278 -18.2133 -18.2133 0.7130 0.7130 1.8902 1.8902 3.7367 3.7367 4.5796 4.5796 5.1740 5.1740 5.2386 5.2386 5.3823 5.3823 5.9027 5.9027 6.4033 6.4033 6.8143 6.8143 6.9924 6.9924 7.0726 7.0726 7.9988 7.9988 8.1964 8.1964 8.8200 8.8200 9.8547 9.8547 10.7470 10.7470 11.0342 11.0342 11.5045 11.5045 11.6800 11.6800 12.0914 12.0914 12.1413 12.1413 12.3929 12.3929 12.4468 12.4468 12.6367 12.6367 13.1369 13.1369 13.1734 13.1734 13.5903 13.5903 13.7469 13.7469 13.8024 13.8024 14.0434 14.0434 15.2971 15.2971 15.3719 15.3719 15.7375 15.7375 15.9096 15.9096 16.3061 16.3061 16.5907 16.5907 16.6297 16.6297 16.8863 16.8863 16.9448 16.9448 17.2472 17.2472 17.4159 17.4159 17.7560 17.7560 17.8075 17.8075 18.5783 18.5783 18.7331 18.7331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9903 0.9903 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 0.0000 0.0000 k = 0.0000 0.1925-0.4051 ( 6486 PWs) bands (ev): -45.0993 -45.0993 -45.0993 -45.0993 -44.9608 -44.9608 -44.9608 -44.9608 -21.0191 -21.0191 -21.0191 -21.0191 -20.8447 -20.8447 -20.8447 -20.8447 -18.6250 -18.6250 -18.6250 -18.6250 -18.5173 -18.5173 -18.5173 -18.5173 -18.4449 -18.4449 -18.4449 -18.4449 -18.2207 -18.2207 -18.2207 -18.2207 1.2250 1.2250 1.2250 1.2250 4.1494 4.1494 4.1494 4.1494 5.1739 5.1739 5.1739 5.1739 5.6076 5.6076 5.6076 5.6076 6.8190 6.8190 6.8190 6.8190 6.9784 6.9784 6.9784 6.9784 8.4013 8.4013 8.4013 8.4013 9.0777 9.0777 9.0777 9.0777 11.0351 11.0351 11.0351 11.0351 11.3567 11.3567 11.3567 11.3567 12.0999 12.0999 12.0999 12.0999 12.2105 12.2105 12.2105 12.2105 13.0525 13.0525 13.0525 13.0525 13.4547 13.4547 13.4547 13.4547 13.6636 13.6636 13.6636 13.6636 14.6147 14.6147 14.6147 14.6147 15.5195 15.5195 15.5195 15.5195 16.0006 16.0006 16.0006 16.0006 16.8840 16.8840 16.8840 16.8840 17.1347 17.1347 17.1347 17.1347 17.3194 17.3194 17.3194 17.3194 17.9348 17.9348 17.9348 17.9348 18.1584 18.1584 18.1584 18.1584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 6472 PWs) bands (ev): -45.0979 -45.0979 -45.0974 -45.0974 -44.9692 -44.9692 -44.9554 -44.9554 -21.0146 -21.0146 -21.0108 -21.0108 -20.8817 -20.8817 -20.8232 -20.8232 -18.6352 -18.6352 -18.6269 -18.6269 -18.5637 -18.5637 -18.4967 -18.4967 -18.4379 -18.4379 -18.3677 -18.3677 -18.2545 -18.2545 -18.2301 -18.2301 0.9662 0.9662 2.4949 2.4949 2.6762 2.6762 3.8875 3.8875 4.7064 4.7064 4.8774 4.8774 5.0130 5.0130 6.2153 6.2153 6.7335 6.7335 7.6077 7.6077 7.9443 7.9443 8.4262 8.4262 8.4427 8.4427 8.8254 8.8254 9.4871 9.4871 9.5936 9.5936 10.3208 10.3208 10.8168 10.8168 10.9003 10.9003 11.0014 11.0014 11.1044 11.1044 11.5710 11.5710 11.8448 11.8448 11.8968 11.8968 12.3915 12.3915 12.5148 12.5148 13.0334 13.0334 13.0874 13.0874 13.7001 13.7001 14.5508 14.5508 14.7329 14.7329 15.2265 15.2265 15.3879 15.3879 15.6168 15.6168 16.0029 16.0029 17.0092 17.0092 17.0813 17.0813 17.1728 17.1728 17.1959 17.1959 17.2673 17.2673 17.4205 17.4205 17.5685 17.5685 17.8846 17.8846 18.1395 18.1395 18.8144 18.8144 18.9761 18.9761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2026 ( 6474 PWs) bands (ev): -45.0979 -45.0979 -45.0975 -45.0975 -44.9672 -44.9672 -44.9574 -44.9574 -21.0140 -21.0140 -21.0114 -21.0114 -20.8726 -20.8726 -20.8312 -20.8312 -18.6339 -18.6339 -18.6281 -18.6281 -18.5498 -18.5498 -18.5021 -18.5021 -18.4326 -18.4326 -18.3833 -18.3833 -18.2511 -18.2511 -18.2338 -18.2338 1.1360 1.1360 2.1860 2.1860 2.8228 2.8228 3.6621 3.6621 4.8808 4.8808 4.9002 4.9002 4.9789 4.9789 5.9162 5.9162 7.1273 7.1273 7.6819 7.6819 7.9814 7.9814 8.1728 8.1728 8.6894 8.6894 9.0921 9.0921 9.5488 9.5488 9.6281 9.6281 10.3820 10.3820 10.6285 10.6285 10.8404 10.8404 10.9790 10.9790 11.1855 11.1855 11.5482 11.5482 11.5736 11.5736 11.7451 11.7451 11.8891 11.8891 12.7810 12.7810 13.1496 13.1496 13.5587 13.5587 13.9011 13.9011 13.9565 13.9565 14.5586 14.5586 15.1899 15.1899 15.3474 15.3474 15.9072 15.9072 16.0201 16.0201 16.6378 16.6378 17.0009 17.0009 17.0698 17.0698 17.1321 17.1321 17.2500 17.2500 17.5994 17.5994 17.7804 17.7804 18.0564 18.0564 18.2333 18.2333 18.5493 18.5493 18.9594 18.9594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9826 0.9826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.4051 ( 6474 PWs) bands (ev): -45.0977 -45.0977 -45.0977 -45.0977 -44.9623 -44.9623 -44.9623 -44.9623 -21.0127 -21.0127 -21.0127 -21.0127 -20.8514 -20.8514 -20.8514 -20.8514 -18.6310 -18.6310 -18.6310 -18.6310 -18.5214 -18.5214 -18.5214 -18.5214 -18.4135 -18.4135 -18.4135 -18.4135 -18.2426 -18.2426 -18.2426 -18.2426 1.6001 1.6001 1.6001 1.6001 3.2067 3.2067 3.2067 3.2067 4.9145 4.9145 4.9145 4.9145 5.3690 5.3690 5.3690 5.3690 7.7475 7.7475 7.7475 7.7475 7.8816 7.8816 7.8816 7.8816 9.2548 9.2548 9.2548 9.2548 9.5067 9.5067 9.5067 9.5067 10.4702 10.4702 10.4702 10.4702 10.6674 10.6674 10.6674 10.6674 11.3306 11.3306 11.3306 11.3306 11.5538 11.5538 11.5538 11.5538 12.3900 12.3900 12.3900 12.3900 13.3800 13.3800 13.3800 13.3800 14.2042 14.2042 14.2042 14.2042 14.5745 14.5745 14.5745 14.5745 15.4573 15.4573 15.4573 15.4573 16.3642 16.3642 16.3642 16.3642 16.8851 16.8851 16.8851 16.8851 17.1515 17.1515 17.1515 17.1515 17.8266 17.8266 17.8266 17.8266 18.4446 18.4446 18.4446 18.4446 18.6166 18.6166 18.6166 18.6166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6488 PWs) bands (ev): -45.0970 -45.0970 -45.0969 -45.0969 -44.9701 -44.9701 -44.9563 -44.9563 -21.0104 -21.0104 -21.0083 -21.0083 -20.8852 -20.8852 -20.8269 -20.8269 -18.6367 -18.6367 -18.6308 -18.6308 -18.5677 -18.5677 -18.4928 -18.4928 -18.4154 -18.4154 -18.3581 -18.3581 -18.2689 -18.2689 -18.2428 -18.2428 1.4423 1.4423 2.0263 2.0263 2.7222 2.7222 3.4417 3.4417 4.4919 4.4919 4.7500 4.7500 4.9353 4.9353 6.2575 6.2575 7.5856 7.5856 7.7941 7.7941 8.2060 8.2060 9.1485 9.1485 9.2537 9.2537 9.4479 9.4479 9.5184 9.5184 9.6477 9.6477 9.7174 9.7174 9.7644 9.7644 10.2023 10.2023 10.6173 10.6173 11.3529 11.3529 11.5785 11.5785 11.6680 11.6680 11.7177 11.7177 12.0119 12.0119 12.3190 12.3190 12.9491 12.9491 13.0977 13.0977 13.2106 13.2106 14.2136 14.2136 14.9726 14.9726 15.0450 15.0450 16.0373 16.0373 16.0946 16.0946 16.6102 16.6102 16.7617 16.7617 16.8117 16.8117 17.1125 17.1125 17.3850 17.3850 17.4846 17.4846 17.6234 17.6234 17.6290 17.6290 17.8705 17.8705 18.2451 18.2451 18.7076 18.7076 19.2120 19.2120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.0062 0.0062 0.0002 0.0002 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2026 ( 6480 PWs) bands (ev): -45.0970 -45.0970 -45.0968 -45.0968 -44.9681 -44.9681 -44.9583 -44.9583 -21.0100 -21.0100 -21.0086 -21.0086 -20.8761 -20.8761 -20.8349 -20.8349 -18.6358 -18.6358 -18.6317 -18.6317 -18.5534 -18.5534 -18.4997 -18.4997 -18.4112 -18.4112 -18.3713 -18.3713 -18.2655 -18.2655 -18.2468 -18.2468 1.5903 1.5903 2.1863 2.1863 2.4766 2.4766 3.1619 3.1619 4.7052 4.7052 4.7658 4.7658 4.8956 4.8956 5.9081 5.9081 7.9936 7.9936 8.1494 8.1494 8.3340 8.3340 8.9123 8.9123 9.0236 9.0236 9.5227 9.5227 9.5722 9.5722 9.7062 9.7062 9.9672 9.9672 10.0364 10.0364 10.2535 10.2535 10.4823 10.4823 11.1105 11.1105 11.1858 11.1858 11.5530 11.5530 11.6049 11.6049 11.6201 11.6201 12.2552 12.2552 13.2627 13.2627 13.6026 13.6026 13.8563 13.8563 13.9444 13.9444 14.8703 14.8703 14.9683 14.9683 15.4211 15.4211 15.5903 15.5903 16.4744 16.4744 16.6918 16.6918 17.0643 17.0643 17.2404 17.2404 17.3265 17.3265 17.5071 17.5071 17.5981 17.5981 17.7503 17.7503 17.9266 17.9266 18.6466 18.6466 18.7118 18.7118 18.9323 18.9323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5155 0.5155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4051 ( 6444 PWs) bands (ev): -45.0967 -45.0967 -45.0967 -45.0967 -44.9630 -44.9630 -44.9630 -44.9630 -21.0092 -21.0092 -21.0092 -21.0092 -20.8549 -20.8549 -20.8549 -20.8549 -18.6337 -18.6337 -18.6337 -18.6337 -18.5226 -18.5226 -18.5226 -18.5226 -18.3959 -18.3959 -18.3959 -18.3959 -18.2564 -18.2564 -18.2564 -18.2564 1.9893 1.9893 1.9893 1.9893 2.6206 2.6206 2.6206 2.6206 4.8183 4.8183 4.8183 4.8183 5.2489 5.2489 5.2489 5.2489 8.6208 8.6208 8.6208 8.6208 8.6688 8.6688 8.6688 8.6688 8.9688 8.9688 8.9688 8.9688 9.7529 9.7529 9.7529 9.7529 10.0243 10.0243 10.0243 10.0243 10.4973 10.4973 10.4973 10.4973 10.6119 10.6119 10.6119 10.6119 11.5035 11.5035 11.5035 11.5035 12.1288 12.1288 12.1288 12.1288 13.4698 13.4698 13.4698 13.4698 14.3570 14.3570 14.3570 14.3570 14.6405 14.6405 14.6405 14.6405 15.2602 15.2602 15.2602 15.2602 16.0877 16.0877 16.0877 16.0877 17.0910 17.0910 17.0910 17.0910 17.4708 17.4708 17.4708 17.4708 18.0864 18.0864 18.0864 18.0864 18.1432 18.1432 18.1432 18.1432 19.1154 19.1154 19.1154 19.1154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 6461 PWs) bands (ev): -45.0982 -45.0982 -45.0978 -45.0978 -44.9688 -44.9688 -44.9549 -44.9549 -21.0166 -21.0166 -21.0121 -21.0121 -20.8800 -20.8800 -20.8213 -20.8213 -18.6360 -18.6360 -18.6227 -18.6227 -18.5630 -18.5630 -18.4936 -18.4936 -18.4530 -18.4530 -18.3712 -18.3712 -18.2483 -18.2483 -18.2242 -18.2242 0.8252 0.8252 2.4215 2.4215 2.9731 2.9731 4.1214 4.1214 4.3489 4.3489 4.8376 4.8376 5.8687 5.8687 6.1713 6.1713 6.4875 6.4875 7.2350 7.2350 7.2608 7.2608 8.2670 8.2670 8.3788 8.3788 8.8463 8.8463 9.3658 9.3658 9.3776 9.3776 10.6282 10.6282 10.8445 10.8445 11.0835 11.0835 11.2112 11.2112 11.5220 11.5220 11.5868 11.5868 11.9886 11.9886 12.0174 12.0174 12.4539 12.4539 12.6310 12.6310 12.9123 12.9123 13.4272 13.4272 13.9441 13.9441 14.5762 14.5762 14.6177 14.6177 15.0563 15.0563 15.1182 15.1182 15.1675 15.1675 16.4014 16.4014 16.4351 16.4351 17.0648 17.0648 17.0922 17.0922 17.3114 17.3114 17.3954 17.3954 17.4764 17.4764 17.5070 17.5070 17.8491 17.8491 18.0483 18.0483 18.5892 18.5892 18.8875 18.8875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2026 ( 6469 PWs) bands (ev): -45.0982 -45.0982 -45.0979 -45.0979 -44.9668 -44.9668 -44.9570 -44.9570 -21.0160 -21.0160 -21.0127 -21.0127 -20.8709 -20.8709 -20.8294 -20.8294 -18.6352 -18.6352 -18.6236 -18.6236 -18.5505 -18.5505 -18.4971 -18.4971 -18.4479 -18.4479 -18.3872 -18.3872 -18.2452 -18.2452 -18.2276 -18.2276 1.0003 1.0003 2.0928 2.0928 3.1241 3.1241 3.9257 3.9257 4.4293 4.4293 4.7598 4.7598 5.9744 5.9744 6.1807 6.1807 6.4934 6.4934 7.1312 7.1312 7.5249 7.5249 8.1529 8.1529 8.5760 8.5760 9.1128 9.1128 9.2667 9.2667 9.5297 9.5297 10.5588 10.5588 10.8943 10.8943 10.9905 10.9905 11.1051 11.1051 11.1701 11.1701 11.6921 11.6921 11.8869 11.8869 11.9168 11.9168 12.4852 12.4852 12.7803 12.7803 13.2633 13.2633 13.3600 13.3600 13.7015 13.7015 14.0609 14.0609 14.1695 14.1695 14.9161 14.9161 15.8198 15.8198 15.9352 15.9352 16.2921 16.2921 16.5536 16.5536 16.6693 16.6693 16.7879 16.7879 17.2021 17.2021 17.2309 17.2309 17.2517 17.2517 17.8889 17.8889 18.0955 18.0955 18.1501 18.1501 18.5542 18.5542 18.6383 18.6383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8478 0.8478 0.0009 0.0009 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 0.0000 0.0000 k = 0.1667 0.2887-0.4051 ( 6484 PWs) bands (ev): -45.0981 -45.0981 -45.0981 -45.0981 -44.9620 -44.9620 -44.9620 -44.9620 -21.0149 -21.0149 -21.0137 -21.0137 -20.8504 -20.8504 -20.8490 -20.8490 -18.6342 -18.6342 -18.6247 -18.6247 -18.5336 -18.5336 -18.5039 -18.5039 -18.4367 -18.4367 -18.4105 -18.4105 -18.2396 -18.2396 -18.2336 -18.2336 1.4801 1.4801 1.4808 1.4808 3.5011 3.5011 3.5043 3.5043 4.5911 4.5911 4.6012 4.6012 6.0717 6.0717 6.0726 6.0726 6.8015 6.8015 6.8157 6.8157 7.9531 7.9531 7.9641 7.9641 9.1310 9.1310 9.1382 9.1382 9.3174 9.3174 9.3183 9.3183 10.5507 10.5507 10.5550 10.5550 11.0668 11.0668 11.0749 11.0749 11.2959 11.2959 11.3011 11.3011 11.8550 11.8550 11.8588 11.8588 12.8751 12.8751 12.9133 12.9133 13.0423 13.0423 13.0592 13.0592 14.0722 14.0722 14.0843 14.0843 14.2332 14.2332 14.2350 14.2350 16.0603 16.0603 16.0952 16.0952 16.3384 16.3384 16.3628 16.3628 16.6014 16.6014 16.6016 16.6016 17.0564 17.0564 17.0744 17.0744 17.8151 17.8151 17.8254 17.8254 18.1986 18.1986 18.2425 18.2425 18.5444 18.5444 18.5747 18.5747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.9988 0.9988 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 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 6472 PWs) bands (ev): -45.0970 -45.0970 -45.0967 -45.0967 -44.9701 -44.9701 -44.9562 -44.9562 -21.0110 -21.0110 -21.0076 -21.0076 -20.8852 -20.8852 -20.8268 -20.8268 -18.6423 -18.6423 -18.6242 -18.6242 -18.5718 -18.5718 -18.4801 -18.4801 -18.4302 -18.4302 -18.3519 -18.3519 -18.2721 -18.2721 -18.2404 -18.2404 1.3537 1.3537 2.2506 2.2506 2.7163 2.7163 3.4866 3.4866 3.8243 3.8243 4.5839 4.5839 5.8762 5.8762 6.7248 6.7248 6.9964 6.9964 7.9657 7.9657 8.0949 8.0949 8.2370 8.2370 8.9834 8.9834 9.3605 9.3605 9.5042 9.5042 9.5636 9.5636 9.9294 9.9294 10.3870 10.3870 10.6569 10.6569 10.8412 10.8412 10.9888 10.9888 11.6270 11.6270 11.6868 11.6868 11.7446 11.7446 12.2911 12.2911 12.3068 12.3068 12.8611 12.8611 13.1964 13.1964 13.3390 13.3390 14.1521 14.1521 14.5201 14.5201 14.6684 14.6684 16.0548 16.0548 16.4051 16.4051 16.6619 16.6619 16.8399 16.8399 16.9973 16.9973 17.1714 17.1714 17.2151 17.2151 17.3187 17.3187 17.3712 17.3712 17.5906 17.5906 17.7353 17.7353 18.6628 18.6628 18.9283 18.9283 19.1428 19.1428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9056 0.9056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2026 ( 6465 PWs) bands (ev): -45.0969 -45.0969 -45.0968 -45.0968 -44.9680 -44.9680 -44.9581 -44.9581 -21.0108 -21.0108 -21.0078 -21.0078 -20.8761 -20.8761 -20.8348 -20.8348 -18.6421 -18.6421 -18.6244 -18.6244 -18.5594 -18.5594 -18.4847 -18.4847 -18.4286 -18.4286 -18.3629 -18.3629 -18.2693 -18.2693 -18.2437 -18.2437 1.5098 1.5098 2.3946 2.3946 2.4553 2.4553 3.2574 3.2574 3.9445 3.9445 4.4758 4.4758 5.9554 5.9554 6.4917 6.4917 7.2229 7.2229 7.8457 7.8457 8.3340 8.3340 8.5111 8.5111 8.9447 8.9447 9.3334 9.3334 9.6699 9.6699 9.9411 9.9411 9.9613 9.9613 10.3066 10.3066 10.6401 10.6401 10.7830 10.7830 10.9346 10.9346 11.0153 11.0153 11.4732 11.4732 11.6563 11.6563 12.2052 12.2052 12.4488 12.4488 13.1364 13.1364 13.3507 13.3507 13.4972 13.4972 13.9084 13.9084 14.3934 14.3934 14.6738 14.6738 16.0658 16.0658 16.2996 16.2996 16.4333 16.4333 16.7879 16.7879 16.9292 16.9292 17.0187 17.0187 17.1759 17.1759 17.3614 17.3614 17.4436 17.4436 17.8188 17.8188 17.9207 17.9207 18.6037 18.6037 18.6623 18.6623 18.9982 18.9982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.4051 ( 6484 PWs) bands (ev): -45.0969 -45.0969 -45.0969 -45.0969 -44.9632 -44.9632 -44.9632 -44.9632 -21.0106 -21.0106 -21.0080 -21.0080 -20.8564 -20.8564 -20.8535 -20.8535 -18.6419 -18.6419 -18.6247 -18.6247 -18.5434 -18.5434 -18.4925 -18.4925 -18.4264 -18.4264 -18.3753 -18.3753 -18.2653 -18.2653 -18.2482 -18.2482 1.9310 1.9310 1.9329 1.9329 2.7880 2.7880 2.7911 2.7911 4.2109 4.2109 4.2242 4.2242 6.1544 6.1544 6.1607 6.1607 7.5790 7.5790 7.5821 7.5821 8.7748 8.7748 8.7761 8.7761 9.0990 9.0990 9.0996 9.0996 9.8617 9.8617 9.8663 9.8663 10.3076 10.3076 10.3091 10.3091 10.4267 10.4267 10.4407 10.4407 10.9220 10.9220 10.9326 10.9326 11.2983 11.2983 11.3081 11.3081 12.4839 12.4839 12.4972 12.4972 13.1716 13.1716 13.1863 13.1863 13.8447 13.8447 13.8718 13.8718 14.4826 14.4826 14.4874 14.4874 15.9661 15.9661 15.9846 15.9846 16.2004 16.2004 16.2188 16.2188 16.9350 16.9350 16.9559 16.9559 17.3363 17.3363 17.3525 17.3525 18.0086 18.0086 18.0367 18.0367 18.3751 18.3751 18.4122 18.4122 18.8531 18.8531 18.8911 18.8911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 6453 PWs) bands (ev): -45.0964 -45.0964 -45.0964 -45.0964 -44.9705 -44.9705 -44.9564 -44.9564 -21.0094 -21.0094 -21.0055 -21.0055 -20.8871 -20.8871 -20.8287 -20.8287 -18.6467 -18.6467 -18.6212 -18.6212 -18.5769 -18.5769 -18.4553 -18.4553 -18.4452 -18.4452 -18.3350 -18.3350 -18.2881 -18.2881 -18.2445 -18.2445 1.8421 1.8421 1.8462 1.8462 3.0655 3.0655 3.0671 3.0671 3.3722 3.3722 4.4197 4.4197 6.8230 6.8230 6.8429 6.8429 7.6297 7.6297 7.6370 7.6370 7.6408 7.6408 8.7424 8.7424 8.7470 8.7470 8.8216 8.8216 8.9145 8.9145 9.9278 9.9278 10.2601 10.2601 10.2662 10.2662 10.8527 10.8527 11.0757 11.0757 11.1151 11.1151 11.6346 11.6346 11.6471 11.6471 11.8895 11.8895 11.8966 11.8966 12.2924 12.2924 12.7312 12.7312 13.2032 13.2032 13.2480 13.2480 13.8918 13.8918 14.2402 14.2402 14.2505 14.2505 16.6346 16.6346 16.6482 16.6482 16.7792 16.7792 16.8080 16.8080 17.0893 17.0893 17.2612 17.2612 17.2761 17.2761 17.2802 17.2802 17.2996 17.2996 17.6139 17.6139 17.6534 17.6534 18.6781 18.6781 18.6826 18.6826 19.0482 19.0482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9861 0.9861 0.9633 0.9633 0.0017 0.0017 0.0002 0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2026 ( 6459 PWs) bands (ev): -45.0964 -45.0964 -45.0964 -45.0964 -44.9684 -44.9684 -44.9585 -44.9585 -21.0095 -21.0095 -21.0055 -21.0055 -20.8780 -20.8780 -20.8366 -20.8366 -18.6467 -18.6467 -18.6214 -18.6214 -18.5655 -18.5655 -18.4602 -18.4602 -18.4448 -18.4448 -18.3440 -18.3440 -18.2854 -18.2854 -18.2473 -18.2473 1.9868 1.9868 1.9908 1.9908 2.8384 2.8384 2.8408 2.8408 3.5078 3.5078 4.2394 4.2394 6.9732 6.9732 6.9878 6.9878 7.4301 7.4301 7.4310 7.4310 7.7281 7.7281 8.5725 8.5725 9.1747 9.1747 9.1771 9.1771 9.1967 9.1967 10.0946 10.0946 10.3732 10.3732 10.3852 10.3852 10.6184 10.6184 10.6257 10.6257 11.0075 11.0075 11.4071 11.4071 11.4429 11.4429 11.6260 11.6260 12.2374 12.2374 12.2442 12.2442 13.0451 13.0451 13.0803 13.0803 13.1321 13.1321 13.6715 13.6715 14.4187 14.4187 14.4225 14.4225 16.6391 16.6391 16.6536 16.6536 16.7309 16.7309 16.9490 16.9490 16.9561 16.9561 16.9910 16.9910 17.0762 17.0762 17.0881 17.0881 17.3786 17.3786 17.3961 17.3961 17.7845 17.7845 18.7331 18.7331 19.0060 19.0060 19.0469 19.0469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9809 0.9809 0.9462 0.9462 0.0566 0.0566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.4051 ( 6468 PWs) bands (ev): -45.0964 -45.0964 -45.0964 -45.0964 -44.9635 -44.9635 -44.9635 -44.9635 -21.0095 -21.0095 -21.0055 -21.0055 -20.8591 -20.8591 -20.8545 -20.8545 -18.6467 -18.6467 -18.6215 -18.6215 -18.5517 -18.5517 -18.4673 -18.4673 -18.4446 -18.4446 -18.3532 -18.3532 -18.2822 -18.2822 -18.2505 -18.2505 2.3706 2.3706 2.3711 2.3711 2.3769 2.3769 2.3849 2.3849 3.8450 3.8450 3.8622 3.8622 7.0720 7.0720 7.0818 7.0818 7.3557 7.3557 7.3571 7.3571 8.0477 8.0477 8.0521 8.0521 9.8228 9.8228 9.8267 9.8267 9.8374 9.8374 9.8496 9.8496 10.0100 10.0100 10.0103 10.0103 10.7932 10.7932 10.8211 10.8211 10.9813 10.9813 11.0097 11.0097 11.0141 11.0141 11.0224 11.0224 12.5873 12.5873 12.6025 12.6025 12.8719 12.8719 12.9198 12.9198 13.3670 13.3670 13.4338 13.4338 14.6822 14.6822 14.6932 14.6932 15.8685 15.8685 15.8932 15.8932 16.4859 16.4859 16.5150 16.5150 17.0452 17.0452 17.0484 17.0484 17.4414 17.4414 17.4828 17.4828 17.8052 17.8052 17.8070 17.8070 18.4745 18.4745 18.5375 18.5375 18.7683 18.7683 18.8668 18.8668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.6927 ev ! total energy = -658.88576862 Ry Harris-Foulkes estimate = -658.88576862 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -82.80167031 Ry hartree contribution = 104.53446384 Ry xc contribution = -125.85006086 Ry ewald contribution = -554.76823450 Ry smearing contrib. (-TS) = -0.00026680 Ry convergence has been achieved in 11 iterations Writing output data file B4Mo.save init_run : 4.15s CPU 4.27s WALL ( 1 calls) electrons : 98.11s CPU 99.16s WALL ( 1 calls) Called by init_run: wfcinit : 3.87s CPU 3.94s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 85.32s CPU 86.21s WALL ( 11 calls) sum_band : 11.78s CPU 11.91s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 0.93s CPU 0.96s WALL ( 12 calls) mix_rho : 0.04s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.23s WALL ( 483 calls) cegterg : 82.18s CPU 82.97s WALL ( 231 calls) Called by sum_band: sum_band:bec : 1.65s CPU 1.64s WALL ( 231 calls) addusdens : 0.51s CPU 0.53s WALL ( 11 calls) Called by *egterg: h_psi : 48.14s CPU 48.69s WALL ( 913 calls) s_psi : 6.54s CPU 6.65s WALL ( 913 calls) g_psi : 0.08s CPU 0.11s WALL ( 661 calls) cdiaghg : 20.64s CPU 20.79s WALL ( 892 calls) cegterg:over : 3.71s CPU 3.70s WALL ( 661 calls) cegterg:upda : 2.64s CPU 2.65s WALL ( 661 calls) cegterg:last : 1.08s CPU 1.12s WALL ( 231 calls) cdiaghg:chol : 1.30s CPU 1.28s WALL ( 892 calls) cdiaghg:inve : 0.97s CPU 0.97s WALL ( 892 calls) cdiaghg:para : 1.71s CPU 1.70s WALL ( 1784 calls) Called by h_psi: h_psi:vloc : 35.83s CPU 36.29s WALL ( 913 calls) h_psi:vnl : 12.21s CPU 12.25s WALL ( 913 calls) add_vuspsi : 6.12s CPU 6.21s WALL ( 913 calls) General routines calbec : 8.27s CPU 8.27s WALL ( 1144 calls) fft : 0.14s CPU 0.13s WALL ( 356 calls) ffts : 0.01s CPU 0.03s WALL ( 92 calls) fftw : 40.12s CPU 40.54s WALL ( 369940 calls) interpolate : 0.04s CPU 0.06s WALL ( 92 calls) Parallel routines fft_scatter : 13.76s CPU 13.78s WALL ( 370388 calls) PWSCF : 1m46.46s CPU 1m48.81s WALL This run was terminated on: 13:48: 0 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=