Program PWSCF v.5.4.0 starts on 20Mar2017 at 20:26:17 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 35 9 2403 2351 333 Max 36 36 10 2416 2371 346 Sum 2563 2527 685 173375 170087 24353 bravais-lattice index = 14 lattice parameter (alat) = 10.7129 a.u. unit-cell volume = 1760.8053 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 172.00 number of Kohn-Sham states= 206 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.712857 celldm(2)= 1.000000 celldm(3)= 1.653731 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 1.653731 ) 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 0.604693 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 3 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Ba 10.00 137.32700 Ba( 1.00) Mn 15.00 54.93800 Mn( 1.00) O 6.00 15.99940 O( 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 ) ( -0.8268654 ) 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 ) ( -0.8268654 ) 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 ) ( -0.8268654 ) 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 ) ( -0.8268654 ) 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 ) ( -0.8268654 ) 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 ) ( -0.8268654 ) 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 ) ( -0.8268654 ) 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 ) ( -0.8268654 ) 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 ) ( -0.8268654 ) 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 ) ( -0.8268654 ) 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 ) ( -0.8268654 ) 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 ) ( -0.8268654 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2015644), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2015644), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2015644), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2015644), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2015644), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2015644), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2015644), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 173375 G-vectors FFT dimensions: ( 64, 64, 108) Smooth grid: 170087 G-vectors FFT dimensions: ( 64, 64, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.90 Mb ( 606, 206) NL pseudopotentials 2.05 Mb ( 303, 444) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2412) G-vector shells 0.01 Mb ( 1140) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.62 Mb ( 606, 824) Each subspace H/S matrix 0.29 Mb ( 137, 137) Each matrix 2.79 Mb ( 444, 2, 206) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 171.92975, renormalised to 172.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 40.1 secs total energy = -1447.28046495 Ry Harris-Foulkes estimate = -1457.58951889 Ry estimated scf accuracy < 12.42069121 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-03, avg # of iterations = 4.1 total cpu time spent up to now is 74.9 secs total energy = -1447.87303777 Ry Harris-Foulkes estimate = -1499.56956974 Ry estimated scf accuracy < 228.82483363 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-03, avg # of iterations = 7.0 total cpu time spent up to now is 113.4 secs total energy = -1455.48929263 Ry Harris-Foulkes estimate = -1458.34667976 Ry estimated scf accuracy < 17.96809570 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-03, avg # of iterations = 1.3 total cpu time spent up to now is 129.4 secs total energy = -1455.84165320 Ry Harris-Foulkes estimate = -1456.73917746 Ry estimated scf accuracy < 6.80458108 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 2.7 total cpu time spent up to now is 148.2 secs total energy = -1456.41636965 Ry Harris-Foulkes estimate = -1456.58777591 Ry estimated scf accuracy < 0.79208564 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-04, avg # of iterations = 5.1 total cpu time spent up to now is 170.3 secs total energy = -1456.49324456 Ry Harris-Foulkes estimate = -1456.63459128 Ry estimated scf accuracy < 1.29257882 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-04, avg # of iterations = 1.2 total cpu time spent up to now is 185.7 secs total energy = -1456.56666825 Ry Harris-Foulkes estimate = -1456.57798318 Ry estimated scf accuracy < 0.04143882 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-05, avg # of iterations = 5.3 total cpu time spent up to now is 213.6 secs total energy = -1456.58405067 Ry Harris-Foulkes estimate = -1456.59572044 Ry estimated scf accuracy < 0.15863051 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-05, avg # of iterations = 1.0 total cpu time spent up to now is 228.9 secs total energy = -1456.58804000 Ry Harris-Foulkes estimate = -1456.58821116 Ry estimated scf accuracy < 0.00737394 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-06, avg # of iterations = 6.1 total cpu time spent up to now is 249.8 secs total energy = -1456.58768842 Ry Harris-Foulkes estimate = -1456.58821842 Ry estimated scf accuracy < 0.00662859 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-06, avg # of iterations = 1.0 total cpu time spent up to now is 265.9 secs total energy = -1456.58801861 Ry Harris-Foulkes estimate = -1456.58802667 Ry estimated scf accuracy < 0.00011631 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-08, avg # of iterations = 6.5 total cpu time spent up to now is 296.6 secs total energy = -1456.58808752 Ry Harris-Foulkes estimate = -1456.58809295 Ry estimated scf accuracy < 0.00028874 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-08, avg # of iterations = 1.1 total cpu time spent up to now is 312.2 secs total energy = -1456.58807284 Ry Harris-Foulkes estimate = -1456.58808833 Ry estimated scf accuracy < 0.00019999 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-08, avg # of iterations = 1.0 total cpu time spent up to now is 328.5 secs total energy = -1456.58807718 Ry Harris-Foulkes estimate = -1456.58807848 Ry estimated scf accuracy < 0.00001092 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-09, avg # of iterations = 3.7 total cpu time spent up to now is 350.8 secs total energy = -1456.58807964 Ry Harris-Foulkes estimate = -1456.58807989 Ry estimated scf accuracy < 0.00000388 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-09, avg # of iterations = 1.6 total cpu time spent up to now is 367.5 secs total energy = -1456.58807940 Ry Harris-Foulkes estimate = -1456.58807973 Ry estimated scf accuracy < 0.00000182 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 3.3 total cpu time spent up to now is 387.1 secs total energy = -1456.58807959 Ry Harris-Foulkes estimate = -1456.58807960 Ry estimated scf accuracy < 0.00000006 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-11, avg # of iterations = 4.2 total cpu time spent up to now is 416.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21327 PWs) bands (ev): -69.6479 -69.6479 -69.6460 -69.6460 -69.6267 -69.6267 -69.6224 -69.6224 -39.7630 -39.7630 -39.7617 -39.7617 -39.7568 -39.7568 -39.7556 -39.7556 -38.5948 -38.5948 -38.5879 -38.5879 -38.5821 -38.5821 -38.5751 -38.5751 -38.1691 -38.1691 -38.1583 -38.1583 -38.1511 -38.1511 -38.1402 -38.1402 -16.4896 -16.4896 -16.4564 -16.4564 -15.2744 -15.2744 -15.2674 -15.2674 -9.4268 -9.4268 -9.3357 -9.3357 -8.9546 -8.9546 -8.9431 -8.9431 -8.9351 -8.9351 -8.9242 -8.9242 -5.9698 -5.9698 -5.6912 -5.6912 -5.2648 -5.2648 -5.2426 -5.2426 -5.1706 -5.1706 -5.1704 -5.1704 -4.0171 -4.0171 -3.9203 -3.9203 -2.2672 -2.2672 -2.1756 -2.1756 -2.1204 -2.1204 -2.1198 -2.1198 -2.0782 -2.0782 -2.0044 -2.0044 -0.6792 -0.6792 -0.4708 -0.4708 -0.0320 -0.0320 0.1971 0.1971 2.9596 2.9596 2.9696 2.9696 3.2310 3.2310 3.2449 3.2449 3.2595 3.2595 3.2755 3.2755 4.3815 4.3815 4.4689 4.4689 4.9836 4.9836 5.0507 5.0507 5.1036 5.1036 5.2370 5.2370 5.9521 5.9521 6.1487 6.1487 6.5824 6.5824 6.6455 6.6455 6.6900 6.6900 6.7133 6.7133 6.7323 6.7323 6.7374 6.7374 7.4060 7.4060 8.1225 8.1225 8.1443 8.1443 8.2420 8.2420 8.2556 8.2556 8.7386 8.7386 8.7389 8.7389 8.8009 8.8009 8.8038 8.8038 8.8341 8.8341 9.1005 9.1005 9.1250 9.1250 9.1475 9.1475 9.1531 9.1531 9.2759 9.2759 9.3355 9.3355 9.8873 9.8873 9.9143 9.9143 9.9924 9.9924 10.0051 10.0051 10.0465 10.0465 10.1196 10.1196 10.1478 10.1478 10.1703 10.1703 10.3837 10.3837 10.4963 10.4963 10.5120 10.5120 10.5372 10.5372 10.5835 10.5835 11.3843 11.3843 11.5003 11.5003 12.5451 12.5451 12.5823 12.5823 12.9703 12.9703 13.0345 13.0345 13.0994 13.0994 15.7330 15.7330 15.7741 15.7741 15.8367 15.8367 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.9967 0.9967 0.9352 0.9352 0.0627 0.0627 0.0084 0.0084 0.0016 0.0016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2016 ( 21272 PWs) bands (ev): -69.6453 -69.6453 -69.6450 -69.6450 -69.6241 -69.6241 -69.6237 -69.6237 -39.7627 -39.7627 -39.7621 -39.7621 -39.7564 -39.7564 -39.7558 -39.7558 -38.5936 -38.5936 -38.5904 -38.5904 -38.5794 -38.5794 -38.5762 -38.5762 -38.1673 -38.1673 -38.1626 -38.1626 -38.1468 -38.1468 -38.1420 -38.1420 -16.4814 -16.4814 -16.4648 -16.4648 -15.2726 -15.2726 -15.2691 -15.2691 -9.4042 -9.4042 -9.3586 -9.3586 -8.9516 -8.9516 -8.9459 -8.9459 -8.9323 -8.9323 -8.9268 -8.9268 -5.9038 -5.9038 -5.7648 -5.7648 -5.2417 -5.2417 -5.2249 -5.2249 -5.1947 -5.1947 -5.1888 -5.1888 -3.9926 -3.9926 -3.9441 -3.9441 -2.2343 -2.2343 -2.1750 -2.1750 -2.1282 -2.1282 -2.0932 -2.0932 -2.0918 -2.0918 -2.0339 -2.0339 -0.6272 -0.6272 -0.5231 -0.5231 0.0274 0.0274 0.1426 0.1426 2.9620 2.9620 2.9665 2.9665 3.2417 3.2417 3.2543 3.2543 3.2569 3.2569 3.2703 3.2703 4.5201 4.5201 4.6263 4.6263 4.8363 4.8363 5.0078 5.0078 5.0206 5.0206 5.0341 5.0341 5.9754 5.9754 6.1243 6.1243 6.1637 6.1637 6.2774 6.2774 6.7003 6.7003 6.7212 6.7212 7.4633 7.4633 7.5636 7.5636 7.5984 7.5984 8.0077 8.0077 8.1514 8.1514 8.1645 8.1645 8.4931 8.4931 8.5397 8.5397 8.5454 8.5454 8.6107 8.6107 8.7296 8.7296 8.9279 8.9279 8.9999 8.9999 9.0280 9.0280 9.0928 9.0928 9.1321 9.1321 9.3310 9.3310 9.3429 9.3429 9.3475 9.3475 9.7211 9.7211 9.7306 9.7306 9.7754 9.7754 9.9342 9.9342 9.9739 9.9739 10.4288 10.4288 10.4531 10.4531 10.4935 10.4935 10.5180 10.5180 10.7518 10.7518 10.9302 10.9302 11.2299 11.2299 11.3689 11.3689 11.4178 11.4178 12.5400 12.5400 12.6301 12.6301 12.6535 12.6535 12.8589 12.8589 12.8701 12.8701 15.8941 15.8941 15.9416 15.9416 15.9820 15.9820 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 21267 PWs) bands (ev): -69.6455 -69.6455 -69.6442 -69.6442 -69.6253 -69.6253 -69.6230 -69.6230 -39.7626 -39.7626 -39.7613 -39.7613 -39.7572 -39.7572 -39.7559 -39.7559 -38.5940 -38.5940 -38.5871 -38.5871 -38.5828 -38.5828 -38.5758 -38.5758 -38.1680 -38.1680 -38.1572 -38.1572 -38.1521 -38.1521 -38.1412 -38.1412 -16.4849 -16.4849 -16.4564 -16.4564 -15.2718 -15.2718 -15.2618 -15.2618 -9.4235 -9.4235 -9.3389 -9.3389 -8.9818 -8.9818 -8.9761 -8.9761 -8.9472 -8.9472 -8.9359 -8.9359 -5.9798 -5.9798 -5.7150 -5.7150 -5.3015 -5.3015 -5.2755 -5.2755 -5.2486 -5.2486 -5.2036 -5.2036 -3.9363 -3.9363 -3.8555 -3.8555 -2.2214 -2.2214 -2.1108 -2.1108 -2.0890 -2.0890 -2.0312 -2.0312 -2.0184 -2.0184 -1.9186 -1.9186 -0.5671 -0.5671 -0.3772 -0.3772 0.0001 0.0001 0.2339 0.2339 2.9701 2.9701 2.9798 2.9798 3.2168 3.2168 3.2389 3.2389 3.2443 3.2443 3.2764 3.2764 4.3521 4.3521 4.4527 4.4527 4.8819 4.8819 4.9800 4.9800 5.0568 5.0568 5.1658 5.1658 5.6729 5.6729 5.9595 5.9595 6.2612 6.2612 6.3159 6.3159 6.3773 6.3773 6.6181 6.6181 6.7511 6.7511 6.9023 6.9023 7.5874 7.5874 8.0985 8.0985 8.2694 8.2694 8.3934 8.3934 8.4167 8.4167 8.7687 8.7687 8.8247 8.8247 8.9269 8.9269 8.9313 8.9313 9.0055 9.0055 9.0611 9.0611 9.1883 9.1883 9.2395 9.2395 9.2960 9.2960 9.3455 9.3455 9.3896 9.3896 9.7351 9.7351 9.8220 9.8220 9.9576 9.9576 9.9900 9.9900 10.0142 10.0142 10.0992 10.0992 10.1506 10.1506 10.2102 10.2102 10.3010 10.3010 10.3502 10.3502 10.4882 10.4882 10.4907 10.4907 10.5649 10.5649 11.2843 11.2843 11.3999 11.3999 12.3507 12.3507 12.4114 12.4114 12.7706 12.7706 12.8941 12.8941 12.9521 12.9521 16.0177 16.0177 16.0493 16.0496 16.0663 16.0665 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9989 0.9989 0.9936 0.9936 0.2313 0.2313 0.0068 0.0068 0.0001 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2016 ( 21285 PWs) bands (ev): -69.6456 -69.6456 -69.6448 -69.6448 -69.6251 -69.6251 -69.6241 -69.6241 -39.7623 -39.7623 -39.7617 -39.7617 -39.7568 -39.7568 -39.7562 -39.7562 -38.5929 -38.5929 -38.5899 -38.5899 -38.5800 -38.5800 -38.5770 -38.5770 -38.1663 -38.1663 -38.1617 -38.1617 -38.1476 -38.1476 -38.1429 -38.1429 -16.4778 -16.4778 -16.4635 -16.4635 -15.2693 -15.2693 -15.2643 -15.2643 -9.4030 -9.4030 -9.3608 -9.3608 -8.9800 -8.9800 -8.9770 -8.9770 -8.9444 -8.9444 -8.9387 -8.9387 -5.9164 -5.9164 -5.7840 -5.7840 -5.2888 -5.2888 -5.2634 -5.2634 -5.2571 -5.2571 -5.2221 -5.2221 -3.9162 -3.9162 -3.8757 -3.8757 -2.1925 -2.1925 -2.1341 -2.1341 -2.0742 -2.0742 -2.0421 -2.0421 -1.9944 -1.9944 -1.9447 -1.9447 -0.5203 -0.5203 -0.4254 -0.4254 0.0597 0.0597 0.1772 0.1772 2.9720 2.9720 2.9767 2.9767 3.2240 3.2240 3.2356 3.2356 3.2571 3.2571 3.2723 3.2723 4.4669 4.4669 4.5997 4.5997 4.7250 4.7250 4.9273 4.9273 5.0137 5.0137 5.0232 5.0232 5.7510 5.7510 5.9616 5.9616 6.0070 6.0070 6.1374 6.1374 6.3570 6.3570 6.3825 6.3825 7.4108 7.4108 7.5572 7.5572 7.7727 7.7727 8.0261 8.0261 8.2425 8.2425 8.3508 8.3508 8.3856 8.3856 8.4729 8.4729 8.6461 8.6461 8.7387 8.7387 8.8091 8.8091 9.0697 9.0697 9.1079 9.1079 9.1540 9.1540 9.1926 9.1926 9.3057 9.3057 9.3993 9.3993 9.4602 9.4602 9.5355 9.5355 9.7258 9.7258 9.7357 9.7357 9.7731 9.7731 9.7890 9.7890 9.8422 9.8422 10.2932 10.2932 10.3175 10.3175 10.4094 10.4094 10.4700 10.4700 10.6657 10.6657 10.8561 10.8561 11.1392 11.1392 11.2793 11.2793 11.4247 11.4247 12.3308 12.3308 12.4565 12.4565 12.5364 12.5364 12.7260 12.7260 12.7650 12.7650 16.0517 16.0517 16.1466 16.1466 16.2059 16.2060 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 21260 PWs) bands (ev): -69.6450 -69.6450 -69.6430 -69.6430 -69.6259 -69.6259 -69.6240 -69.6240 -39.7617 -39.7617 -39.7604 -39.7604 -39.7581 -39.7581 -39.7569 -39.7569 -38.5922 -38.5922 -38.5851 -38.5851 -38.5848 -38.5848 -38.5778 -38.5778 -38.1652 -38.1652 -38.1548 -38.1548 -38.1543 -38.1543 -38.1439 -38.1439 -16.4743 -16.4743 -16.4573 -16.4573 -15.2665 -15.2665 -15.2505 -15.2505 -9.4101 -9.4101 -9.3435 -9.3435 -9.0621 -9.0621 -9.0504 -9.0504 -8.9581 -8.9581 -8.9454 -8.9454 -6.0009 -6.0009 -5.7764 -5.7764 -5.3828 -5.3828 -5.3605 -5.3605 -5.3114 -5.3114 -5.2690 -5.2690 -3.8006 -3.8006 -3.7526 -3.7526 -2.1318 -2.1318 -2.0539 -2.0539 -1.9654 -1.9654 -1.9407 -1.9407 -1.8014 -1.8014 -1.7437 -1.7437 -0.3231 -0.3231 -0.1905 -0.1905 0.0972 0.0972 0.3246 0.3246 3.0056 3.0056 3.0159 3.0159 3.1967 3.1967 3.2072 3.2072 3.2564 3.2564 3.2942 3.2942 4.2223 4.2223 4.4570 4.4570 4.5047 4.5047 4.7558 4.7558 5.0505 5.0505 5.1019 5.1019 5.1043 5.1043 5.6886 5.6886 5.7028 5.7028 5.7558 5.7558 5.9346 5.9346 6.4960 6.4960 6.8136 6.8136 7.2978 7.2978 7.8341 7.8341 8.0197 8.0197 8.4019 8.4019 8.5722 8.5722 8.6041 8.6041 8.7041 8.7041 8.8231 8.8231 8.9188 8.9188 9.1125 9.1125 9.1453 9.1453 9.3236 9.3236 9.3444 9.3444 9.3794 9.3794 9.4102 9.4102 9.4715 9.4715 9.4878 9.4878 9.7285 9.7285 9.7719 9.7719 9.7976 9.7976 9.9341 9.9341 9.9819 9.9819 9.9991 9.9991 10.0950 10.0950 10.1879 10.1879 10.3652 10.3652 10.4099 10.4099 10.4196 10.4196 10.4508 10.4508 10.7264 10.7264 11.1495 11.1495 11.1872 11.1872 11.8615 11.8615 11.9682 11.9682 12.2284 12.2284 12.6611 12.6611 12.7303 12.7303 16.2406 16.2407 16.3547 16.3547 16.7361 16.7379 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9979 0.9979 0.2906 0.2906 0.0004 0.0004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2016 ( 21294 PWs) bands (ev): -69.6451 -69.6451 -69.6450 -69.6450 -69.6260 -69.6260 -69.6249 -69.6249 -39.7614 -39.7614 -39.7608 -39.7608 -39.7577 -39.7577 -39.7571 -39.7571 -38.5912 -38.5912 -38.5886 -38.5886 -38.5814 -38.5814 -38.5788 -38.5788 -38.1638 -38.1638 -38.1599 -38.1599 -38.1493 -38.1493 -38.1454 -38.1454 -16.4701 -16.4701 -16.4616 -16.4616 -15.2626 -15.2626 -15.2546 -15.2546 -9.3952 -9.3952 -9.3621 -9.3621 -9.0572 -9.0572 -9.0516 -9.0516 -8.9550 -8.9550 -8.9487 -8.9487 -5.9447 -5.9447 -5.8318 -5.8318 -5.3805 -5.3805 -5.3700 -5.3700 -5.3007 -5.3007 -5.2796 -5.2796 -3.7890 -3.7890 -3.7648 -3.7648 -2.1127 -2.1127 -2.0735 -2.0735 -1.9542 -1.9542 -1.9414 -1.9414 -1.7884 -1.7884 -1.7593 -1.7593 -0.2896 -0.2896 -0.2224 -0.2224 0.1499 0.1499 0.2651 0.2651 3.0080 3.0080 3.0126 3.0126 3.2009 3.2009 3.2063 3.2063 3.2698 3.2698 3.2884 3.2884 4.2878 4.2878 4.4291 4.4291 4.6014 4.6014 4.7371 4.7371 4.8276 4.8276 4.9325 4.9325 5.4072 5.4072 5.6549 5.6549 5.7059 5.7059 5.7425 5.7425 5.9515 5.9515 6.0920 6.0920 7.4058 7.4058 7.5813 7.5813 7.8087 7.8087 8.1383 8.1383 8.2357 8.2357 8.4693 8.4693 8.5395 8.5395 8.5502 8.5502 8.7290 8.7290 8.8338 8.8338 8.9342 8.9342 9.1871 9.1871 9.2130 9.2130 9.2796 9.2796 9.3589 9.3589 9.3732 9.3732 9.5188 9.5188 9.5938 9.5938 9.6726 9.6726 9.7221 9.7221 9.7741 9.7741 9.8405 9.8405 9.9552 9.9552 10.0435 10.0435 10.0703 10.0703 10.0841 10.0841 10.3578 10.3578 10.4029 10.4029 10.6513 10.6513 10.7717 10.7717 11.0037 11.0037 11.0966 11.0966 11.3271 11.3271 11.8263 11.8263 12.0123 12.0123 12.2686 12.2686 12.4282 12.4282 12.5658 12.5658 16.2304 16.2304 16.2969 16.2969 16.8365 16.8367 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9474 0.9474 0.7150 0.7150 0.4772 0.4772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 21258 PWs) bands (ev): -69.6450 -69.6450 -69.6435 -69.6435 -69.6248 -69.6248 -69.6246 -69.6246 -39.7610 -39.7610 -39.7596 -39.7596 -39.7589 -39.7589 -39.7576 -39.7576 -38.5906 -38.5906 -38.5864 -38.5864 -38.5836 -38.5836 -38.5794 -38.5794 -38.1630 -38.1630 -38.1570 -38.1570 -38.1521 -38.1521 -38.1461 -38.1461 -16.4673 -16.4673 -16.4596 -16.4596 -15.2639 -15.2639 -15.2449 -15.2449 -9.3975 -9.3975 -9.3441 -9.3441 -9.1109 -9.1109 -9.0863 -9.0863 -8.9629 -8.9629 -8.9496 -8.9496 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11.0410 11.4309 11.4309 11.4907 11.4907 11.5890 11.5890 11.6435 11.6435 12.5322 12.5322 12.6331 12.6331 16.2228 16.2228 16.3983 16.3983 17.1075 17.3056 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9728 0.9728 0.0038 0.0038 0.0001 0.0001 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 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 0.2016 ( 21300 PWs) bands (ev): -69.6460 -69.6460 -69.6442 -69.6442 -69.6261 -69.6261 -69.6255 -69.6255 -39.7608 -39.7608 -39.7602 -39.7602 -39.7584 -39.7584 -39.7579 -39.7579 -38.5900 -38.5900 -38.5881 -38.5881 -38.5820 -38.5820 -38.5801 -38.5801 -38.1620 -38.1620 -38.1593 -38.1593 -38.1498 -38.1498 -38.1472 -38.1472 -16.4653 -16.4653 -16.4615 -16.4615 -15.2592 -15.2592 -15.2497 -15.2497 -9.3869 -9.3869 -9.3606 -9.3606 -9.1016 -9.1016 -9.0897 -9.0897 -8.9596 -8.9596 -8.9530 -8.9530 -5.9601 -5.9601 -5.8607 -5.8607 -5.4210 -5.4210 -5.4066 -5.4066 -5.3196 -5.3196 -5.3090 -5.3090 -3.7323 -3.7323 -3.7207 -3.7207 -2.0703 -2.0703 -2.0471 -2.0471 -1.8942 -1.8942 -1.8926 -1.8926 -1.6769 -1.6769 -1.6697 -1.6697 -0.1701 -0.1701 -0.1265 -0.1265 0.2215 0.2215 0.3273 0.3273 3.0209 3.0209 3.0221 3.0221 3.2434 3.2434 3.2450 3.2450 3.2764 3.2764 3.2959 3.2959 4.1217 4.1217 4.1880 4.1880 4.5824 4.5824 4.6046 4.6046 4.6311 4.6311 4.9191 4.9191 5.4115 5.4115 5.4845 5.4845 5.5376 5.5376 5.5398 5.5398 5.8250 5.8250 6.0169 6.0169 7.4245 7.4245 7.5880 7.5880 7.6467 7.6467 8.2562 8.2562 8.3529 8.3529 8.5501 8.5501 8.6567 8.6567 8.8039 8.8039 8.8183 8.8183 8.8433 8.8433 8.9273 8.9273 9.1109 9.1109 9.1889 9.1889 9.2084 9.2084 9.2343 9.2343 9.2750 9.2750 9.4834 9.4834 9.4894 9.4894 9.6206 9.6206 9.6935 9.6935 9.7902 9.7902 9.8982 9.8982 10.0066 10.0066 10.1290 10.1290 10.3298 10.3298 10.3658 10.3658 10.5979 10.5979 10.6122 10.6122 10.6414 10.6414 10.7610 10.7610 10.8609 10.8609 11.0997 11.0997 11.2796 11.2796 11.2959 11.2959 11.6818 11.6818 12.0744 12.0744 12.2522 12.2522 12.4849 12.4849 16.2402 16.2402 16.3279 16.3279 17.1719 17.1719 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9963 0.0325 0.0325 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 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 ( 21275 PWs) bands (ev): -69.6448 -69.6448 -69.6444 -69.6444 -69.6252 -69.6252 -69.6246 -69.6246 -39.7620 -39.7620 -39.7607 -39.7607 -39.7579 -39.7579 -39.7566 -39.7566 -38.5927 -38.5927 -38.5857 -38.5857 -38.5842 -38.5842 -38.5772 -38.5772 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9.4991 9.4991 9.5175 9.5175 9.7396 9.7396 9.8177 9.8177 9.8692 9.8692 9.9532 9.9532 9.9758 9.9758 9.9804 9.9804 10.0047 10.0047 10.0975 10.0975 10.2913 10.2913 10.3840 10.3840 10.4442 10.4442 10.5070 10.5070 10.6191 10.6191 11.1177 11.1177 11.2785 11.2785 11.9314 11.9314 12.2157 12.2157 12.3972 12.3972 12.7033 12.7033 12.7587 12.7587 16.4080 16.4081 16.4146 16.4146 16.4588 16.4589 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9996 0.9995 0.9995 0.9968 0.9968 0.2540 0.2540 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2016 ( 21261 PWs) bands (ev): -69.6441 -69.6441 -69.6438 -69.6438 -69.6255 -69.6255 -69.6245 -69.6245 -39.7617 -39.7617 -39.7611 -39.7611 -39.7575 -39.7575 -39.7568 -39.7568 -38.5917 -38.5917 -38.5889 -38.5889 -38.5810 -38.5810 -38.5782 -38.5782 -38.1646 -38.1646 -38.1604 -38.1604 -38.1488 -38.1488 -38.1446 -38.1446 -16.4721 -16.4721 -16.4619 -16.4619 -15.2642 -15.2642 -15.2570 -15.2570 -9.3946 -9.3946 -9.3587 -9.3587 -9.0503 -9.0503 -9.0482 -9.0482 -8.9412 -8.9412 -8.9357 -8.9357 -5.9310 -5.9310 -5.8103 -5.8103 -5.4069 -5.4069 -5.3975 -5.3975 -5.2500 -5.2500 -5.2217 -5.2217 -3.8186 -3.8186 -3.7890 -3.7890 -2.1283 -2.1283 -2.0831 -2.0831 -1.9830 -1.9830 -1.9651 -1.9651 -1.8463 -1.8463 -1.8109 -1.8109 -0.3504 -0.3504 -0.2721 -0.2721 0.1176 0.1176 0.2363 0.2363 3.0020 3.0020 3.0085 3.0085 3.1980 3.1980 3.2037 3.2037 3.2679 3.2679 3.2867 3.2867 4.3466 4.3466 4.5167 4.5167 4.6169 4.6169 4.8284 4.8284 4.8785 4.8785 5.0005 5.0005 5.4209 5.4209 5.6372 5.6372 5.8260 5.8260 5.9570 5.9570 6.0176 6.0176 6.0375 6.0375 7.4269 7.4269 7.5283 7.5283 7.9610 7.9610 7.9902 7.9902 8.3093 8.3093 8.3282 8.3282 8.5121 8.5121 8.5266 8.5266 8.7603 8.7603 8.7812 8.7812 9.0389 9.0389 9.1241 9.1241 9.2133 9.2133 9.2467 9.2467 9.2773 9.2773 9.4665 9.4665 9.5281 9.5281 9.5528 9.5528 9.7081 9.7081 9.7215 9.7215 9.7480 9.7480 9.7735 9.7735 9.9091 9.9091 9.9544 9.9544 10.0641 10.0641 10.0888 10.0888 10.3390 10.3390 10.3618 10.3618 10.6481 10.6481 10.7930 10.7930 11.0101 11.0101 11.1357 11.1357 11.3979 11.3979 11.9614 11.9614 12.1948 12.1948 12.3003 12.3003 12.5284 12.5284 12.6126 12.6126 16.3575 16.3575 16.4061 16.4061 16.5400 16.5401 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7984 0.7984 0.3912 0.3912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 21287 PWs) bands (ev): -69.6450 -69.6450 -69.6441 -69.6441 -69.6264 -69.6264 -69.6250 -69.6250 -39.7610 -39.7610 -39.7596 -39.7596 -39.7589 -39.7589 -39.7576 -39.7576 -38.5907 -38.5907 -38.5864 -38.5864 -38.5836 -38.5836 -38.5794 -38.5794 -38.1631 -38.1631 -38.1570 -38.1570 -38.1521 -38.1521 -38.1461 -38.1461 -16.4679 -16.4679 -16.4590 -16.4590 -15.2639 -15.2639 -15.2449 -15.2449 -9.3773 -9.3773 -9.3237 -9.3237 -9.1552 -9.1552 -9.1339 -9.1339 -8.9363 -8.9363 -8.9259 -8.9259 -5.9845 -5.9845 -5.7791 -5.7791 -5.5460 -5.5460 -5.5109 -5.5109 -5.2373 -5.2373 -5.2101 -5.2101 -3.7394 -3.7394 -3.7113 -3.7113 -2.0677 -2.0677 -2.0217 -2.0217 -1.8955 -1.8955 -1.8923 -1.8923 -1.7035 -1.7035 -1.6768 -1.6768 -0.1993 -0.1993 -0.0899 -0.0899 0.1406 0.1406 0.3670 0.3670 3.0553 3.0553 3.0667 3.0667 3.2062 3.2062 3.2088 3.2088 3.2634 3.2634 3.3097 3.3097 4.1478 4.1478 4.2985 4.2985 4.4561 4.4561 4.6971 4.6971 4.7093 4.7093 5.0337 5.0337 5.1968 5.1968 5.3546 5.3546 5.5835 5.5835 5.6515 5.6515 5.7164 5.7164 6.2082 6.2082 6.7457 6.7457 7.6227 7.6227 7.9417 7.9417 8.2583 8.2583 8.3497 8.3497 8.3626 8.3626 8.6684 8.6684 8.7389 8.7389 8.9783 8.9783 9.0706 9.0706 9.0927 9.0927 9.2226 9.2226 9.2544 9.2544 9.2939 9.2939 9.4432 9.4432 9.4677 9.4677 9.5062 9.5062 9.5643 9.5643 9.6293 9.6293 9.6837 9.6837 9.7440 9.7440 9.7942 9.7942 10.0359 10.0359 10.1076 10.1076 10.2046 10.2046 10.2582 10.2582 10.3099 10.3099 10.4426 10.4426 10.4773 10.4773 10.5621 10.5621 10.9133 10.9133 10.9638 10.9638 11.3038 11.3038 11.3149 11.3149 11.8219 11.8219 11.9439 11.9439 12.5020 12.5020 12.5526 12.5526 16.5075 16.5075 16.6002 16.6002 16.9776 16.9776 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9691 0.9691 0.1397 0.1397 0.0001 0.0001 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 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 0.2016 ( 21276 PWs) bands (ev): -69.6451 -69.6451 -69.6446 -69.6446 -69.6252 -69.6252 -69.6247 -69.6247 -39.7607 -39.7607 -39.7602 -39.7602 -39.7584 -39.7584 -39.7578 -39.7578 -38.5899 -38.5899 -38.5881 -38.5881 -38.5820 -38.5820 -38.5801 -38.5801 -38.1620 -38.1620 -38.1593 -38.1593 -38.1498 -38.1498 -38.1471 -38.1471 -16.4657 -16.4657 -16.4612 -16.4612 -15.2592 -15.2592 -15.2497 -15.2497 -9.3674 -9.3674 -9.3413 -9.3413 -9.1456 -9.1456 -9.1356 -9.1356 -8.9337 -8.9337 -8.9285 -8.9285 -5.9314 -5.9314 -5.8253 -5.8253 -5.5482 -5.5482 -5.5208 -5.5208 -5.2311 -5.2311 -5.2169 -5.2169 -3.7334 -3.7334 -3.7176 -3.7176 -2.0559 -2.0559 -2.0326 -2.0326 -1.8935 -1.8935 -1.8840 -1.8840 -1.6986 -1.6986 -1.6844 -1.6844 -0.1712 -0.1712 -0.1138 -0.1138 0.1901 0.1901 0.3053 0.3053 3.0577 3.0577 3.0635 3.0635 3.2091 3.2091 3.2107 3.2107 3.2814 3.2814 3.3035 3.3035 4.1885 4.1885 4.2654 4.2654 4.5097 4.5097 4.5926 4.5926 4.7513 4.7513 4.9979 4.9979 5.2504 5.2504 5.3127 5.3127 5.5931 5.5931 5.6824 5.6824 5.7766 5.7766 5.8819 5.8819 7.4923 7.4923 7.5265 7.5265 7.7601 7.7601 8.2231 8.2231 8.3696 8.3696 8.4813 8.4813 8.6024 8.6024 8.6656 8.6656 8.7482 8.7482 8.8655 8.8655 9.1032 9.1032 9.1160 9.1160 9.2237 9.2237 9.2981 9.2981 9.3933 9.3933 9.4249 9.4249 9.5172 9.5172 9.5487 9.5487 9.6255 9.6255 9.6779 9.6779 9.7169 9.7169 9.8679 9.8679 9.9456 9.9456 10.0707 10.0707 10.2374 10.2374 10.2751 10.2751 10.4340 10.4340 10.4856 10.4856 10.6995 10.6995 10.7656 10.7656 10.8989 10.8989 11.0545 11.0545 11.2801 11.2801 11.4860 11.4860 11.6861 11.6861 12.1216 12.1216 12.2647 12.2647 12.4563 12.4563 16.5001 16.5001 16.5445 16.5445 17.0271 17.0272 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7092 0.7092 0.0000 0.0000 0.0000 0.0000 0.0000 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3.1518 3.1601 3.1601 3.1681 3.1681 3.1756 3.1756 3.2706 3.2706 3.3224 3.3224 4.1843 4.1843 4.2432 4.2432 4.4293 4.4293 4.4353 4.4353 4.7416 4.7416 4.9990 4.9990 5.0205 5.0205 5.5178 5.5178 5.5417 5.5417 5.5486 5.5486 5.5822 5.5822 5.8892 5.8892 6.6948 6.6948 8.0003 8.0003 8.0490 8.0490 8.2673 8.2673 8.2782 8.2782 8.2814 8.2814 8.6255 8.6255 8.6548 8.6548 8.8170 8.8170 9.2271 9.2271 9.2395 9.2395 9.2659 9.2659 9.3769 9.3769 9.4318 9.4318 9.4399 9.4399 9.5022 9.5022 9.5138 9.5138 9.5853 9.5853 9.6132 9.6132 9.7024 9.7024 9.7048 9.7048 9.7509 9.7509 9.9928 9.9928 10.0282 10.0282 10.0920 10.0920 10.0933 10.0933 10.5664 10.5664 10.5744 10.5744 10.6117 10.6117 10.6490 10.6490 10.6890 10.6890 11.0052 11.0052 11.0602 11.0602 11.4520 11.4520 11.4644 11.4644 12.1910 12.1910 12.2064 12.2064 12.4329 12.4329 16.9017 16.9018 16.9093 16.9095 16.9360 16.9360 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.9823 0.9823 0.3368 0.3368 0.3160 0.3160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2016 ( 21258 PWs) bands (ev): -69.6444 -69.6444 -69.6444 -69.6444 -69.6247 -69.6247 -69.6247 -69.6247 -39.7599 -39.7599 -39.7599 -39.7599 -39.7586 -39.7586 -39.7586 -39.7586 -38.5886 -38.5886 -38.5884 -38.5884 -38.5816 -38.5816 -38.5814 -38.5814 -38.1601 -38.1601 -38.1599 -38.1599 -38.1492 -38.1492 -38.1490 -38.1490 -16.4622 -16.4622 -16.4622 -16.4622 -15.2574 -15.2574 -15.2472 -15.2472 -9.2985 -9.2985 -9.2971 -9.2971 -9.2351 -9.2351 -9.2339 -9.2339 -8.9168 -8.9168 -8.9119 -8.9119 -5.8858 -5.8858 -5.7345 -5.7345 -5.7270 -5.7270 -5.6389 -5.6389 -5.1864 -5.1864 -5.1786 -5.1786 -3.7064 -3.7064 -3.6949 -3.6949 -2.0089 -2.0089 -2.0070 -2.0070 -1.8674 -1.8674 -1.8470 -1.8470 -1.6681 -1.6681 -1.6580 -1.6580 -0.1081 -0.1081 -0.0420 -0.0420 0.1825 0.1825 0.3081 0.3081 3.1485 3.1485 3.1564 3.1564 3.1724 3.1724 3.1801 3.1801 3.2899 3.2899 3.3144 3.3144 4.2015 4.2015 4.2312 4.2312 4.4053 4.4053 4.4147 4.4147 4.8930 4.8930 4.9889 4.9889 5.0269 5.0269 5.3626 5.3626 5.4285 5.4285 5.4870 5.4870 5.7546 5.7546 5.7596 5.7596 7.4648 7.4648 7.6804 7.6804 7.7144 7.7144 8.3630 8.3630 8.3642 8.3642 8.3806 8.3806 8.6538 8.6538 8.6708 8.6708 8.7050 8.7050 8.7171 8.7171 9.2654 9.2654 9.2788 9.2788 9.2827 9.2827 9.2904 9.2904 9.4506 9.4506 9.4604 9.4604 9.5986 9.5986 9.6206 9.6206 9.6229 9.6229 9.6448 9.6448 9.7257 9.7257 9.7284 9.7284 10.0883 10.0883 10.1363 10.1363 10.1408 10.1408 10.2009 10.2009 10.2905 10.2905 10.3263 10.3263 10.9168 10.9168 10.9498 10.9498 11.0178 11.0178 11.0478 11.0478 11.2890 11.2890 11.2987 11.2987 11.3009 11.3009 12.1028 12.1028 12.2738 12.2738 12.2739 12.2739 16.7930 16.7932 16.7983 16.7983 17.0641 17.0920 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4013 0.4013 0.0192 0.0192 0.0139 0.0139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.0828 ev ! total energy = -1456.58807963 Ry Harris-Foulkes estimate = -1456.58807963 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -780.06205510 Ry hartree contribution = 482.27442938 Ry xc contribution = -263.44435084 Ry ewald contribution = -895.35476421 Ry smearing contrib. (-TS) = -0.00133887 Ry convergence has been achieved in 18 iterations Writing output data file BaMnO3.save init_run : 10.93s CPU 6.77s WALL ( 1 calls) electrons : 535.62s CPU 407.53s WALL ( 1 calls) Called by init_run: wfcinit : 9.44s CPU 5.90s WALL ( 1 calls) potinit : 0.22s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 430.28s CPU 352.48s WALL ( 18 calls) sum_band : 95.94s CPU 49.99s WALL ( 18 calls) v_of_rho : 0.32s CPU 0.16s WALL ( 19 calls) v_h : 0.02s CPU 0.01s WALL ( 19 calls) v_xc : 0.31s CPU 0.15s WALL ( 19 calls) newd : 8.81s CPU 4.72s WALL ( 19 calls) mix_rho : 0.31s CPU 0.17s WALL ( 18 calls) Called by c_bands: init_us_2 : 1.35s CPU 0.73s WALL ( 518 calls) cegterg : 413.28s CPU 343.62s WALL ( 252 calls) Called by sum_band: sum_band:bec : 6.24s CPU 3.17s WALL ( 252 calls) addusdens : 1.62s CPU 1.06s WALL ( 18 calls) Called by *egterg: h_psi : 256.66s CPU 187.48s WALL ( 1125 calls) s_psi : 16.48s CPU 16.12s WALL ( 1125 calls) g_psi : 0.28s CPU 0.29s WALL ( 859 calls) cdiaghg : 96.34s CPU 96.74s WALL ( 1111 calls) cegterg:over : 18.32s CPU 18.16s WALL ( 859 calls) cegterg:upda : 12.88s CPU 12.89s WALL ( 859 calls) cegterg:last : 5.28s CPU 5.27s WALL ( 252 calls) cdiaghg:chol : 4.01s CPU 4.23s WALL ( 1111 calls) cdiaghg:inve : 3.56s CPU 3.55s WALL ( 1111 calls) cdiaghg:para : 7.36s CPU 7.45s WALL ( 2222 calls) Called by h_psi: h_psi:vloc : 211.66s CPU 148.25s WALL ( 1125 calls) h_psi:vnl : 43.78s CPU 38.32s WALL ( 1125 calls) add_vuspsi : 20.43s CPU 18.53s WALL ( 1125 calls) General routines calbec : 42.82s CPU 29.73s WALL ( 1377 calls) fft : 1.17s CPU 0.64s WALL ( 573 calls) ffts : 0.26s CPU 0.12s WALL ( 148 calls) fftw : 263.21s CPU 173.26s WALL ( 624900 calls) interpolate : 0.46s CPU 0.23s WALL ( 148 calls) Parallel routines fft_scatter : 197.81s CPU 136.48s WALL ( 625621 calls) PWSCF : 9m21.45s CPU 7m12.70s WALL This run was terminated on: 20:33:29 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=