Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:42:19 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 72 processors 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 k-point group (pool) 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 9.3 secs per-process dynamical memory: 84.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 37.5 secs total energy = -1450.94613231 Ry Harris-Foulkes estimate = -1463.09488217 Ry estimated scf accuracy < 14.56185377 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-03, avg # of iterations = 3.6 total cpu time spent up to now is 72.0 secs total energy = -1446.89533170 Ry Harris-Foulkes estimate = -1493.48588201 Ry estimated scf accuracy < 174.34100651 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-03, avg # of iterations = 4.0 total cpu time spent up to now is 102.3 secs total energy = -1459.90551163 Ry Harris-Foulkes estimate = -1461.82284919 Ry estimated scf accuracy < 6.53044825 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-03, avg # of iterations = 1.6 total cpu time spent up to now is 120.9 secs total energy = -1460.31081402 Ry Harris-Foulkes estimate = -1460.53138888 Ry estimated scf accuracy < 1.19515864 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-04, avg # of iterations = 6.7 total cpu time spent up to now is 154.4 secs total energy = -1460.65569768 Ry Harris-Foulkes estimate = -1460.67828817 Ry estimated scf accuracy < 0.09376834 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-05, avg # of iterations = 8.3 total cpu time spent up to now is 182.2 secs total energy = -1460.65760733 Ry Harris-Foulkes estimate = -1460.66236103 Ry estimated scf accuracy < 0.01579673 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.18E-06, avg # of iterations = 9.8 total cpu time spent up to now is 225.3 secs total energy = -1460.66195968 Ry Harris-Foulkes estimate = -1460.66262271 Ry estimated scf accuracy < 0.00320172 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-06, avg # of iterations = 2.4 total cpu time spent up to now is 244.7 secs total energy = -1460.66184463 Ry Harris-Foulkes estimate = -1460.66214950 Ry estimated scf accuracy < 0.00114563 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-07, avg # of iterations = 3.0 total cpu time spent up to now is 267.2 secs total energy = -1460.66197087 Ry Harris-Foulkes estimate = -1460.66202855 Ry estimated scf accuracy < 0.00027853 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 2.7 total cpu time spent up to now is 287.2 secs total energy = -1460.66196826 Ry Harris-Foulkes estimate = -1460.66199790 Ry estimated scf accuracy < 0.00010103 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-08, avg # of iterations = 3.0 total cpu time spent up to now is 311.0 secs total energy = -1460.66199067 Ry Harris-Foulkes estimate = -1460.66199748 Ry estimated scf accuracy < 0.00002488 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-08, avg # of iterations = 2.8 total cpu time spent up to now is 330.4 secs total energy = -1460.66199274 Ry Harris-Foulkes estimate = -1460.66199348 Ry estimated scf accuracy < 0.00000217 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 4.0 total cpu time spent up to now is 360.9 secs total energy = -1460.66199433 Ry Harris-Foulkes estimate = -1460.66199447 Ry estimated scf accuracy < 0.00000060 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-10, avg # of iterations = 1.0 total cpu time spent up to now is 378.2 secs total energy = -1460.66199428 Ry Harris-Foulkes estimate = -1460.66199435 Ry estimated scf accuracy < 0.00000024 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 3.0 total cpu time spent up to now is 400.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21327 PWs) bands (ev): -68.9544 -68.9544 -68.9515 -68.9515 -68.9427 -68.9427 -68.9422 -68.9422 -38.6867 -38.6867 -38.6844 -38.6844 -38.6566 -38.6566 -38.6543 -38.6543 -37.5045 -37.5045 -37.5020 -37.5020 -37.4584 -37.4584 -37.4555 -37.4555 -37.4441 -37.4441 -37.4411 -37.4411 -37.4288 -37.4288 -37.4263 -37.4263 -15.0675 -15.0675 -14.9991 -14.9991 -14.7540 -14.7540 -14.7225 -14.7225 -7.5822 -7.5822 -7.5574 -7.5574 -6.9943 -6.9943 -6.9813 -6.9813 -6.9582 -6.9582 -6.9517 -6.9517 -6.7556 -6.7556 -6.3919 -6.3919 -6.0778 -6.0778 -6.0645 -6.0645 -6.0300 -6.0300 -6.0276 -6.0276 -1.9837 -1.9837 -1.8144 -1.8144 -1.4658 -1.4658 -1.3993 -1.3993 -0.2623 -0.2623 -0.2361 -0.2361 -0.1500 -0.1500 0.2945 0.2945 0.3981 0.3981 0.4905 0.4905 0.4996 0.4996 0.6626 0.6626 4.8410 4.8410 4.9255 4.9255 5.5731 5.5731 5.6023 5.6023 5.6522 5.6522 5.6609 5.6609 5.8640 5.8640 6.3222 6.3222 6.6566 6.6566 6.7108 6.7108 6.8373 6.8373 6.9007 6.9007 7.0224 7.0224 7.0650 7.0650 7.2053 7.2053 7.2070 7.2070 7.3521 7.3521 7.3884 7.3884 7.4247 7.4247 7.4594 7.4594 7.4652 7.4652 7.8287 7.8287 7.9121 7.9121 8.5121 8.5121 8.7043 8.7043 8.8655 8.8655 8.8739 8.8739 8.8887 8.8887 8.8988 8.8988 9.2409 9.2409 9.2599 9.2599 9.3972 9.3972 9.4190 9.4190 9.5786 9.5786 9.7873 9.7873 9.8114 9.8114 9.8193 9.8193 9.8320 9.8320 9.8584 9.8584 10.3795 10.3795 10.3992 10.3992 10.5155 10.5155 10.8679 10.8679 11.2117 11.2117 11.2288 11.2288 11.3773 11.3773 11.3787 11.3787 11.5454 11.5454 11.6293 11.6293 11.6453 11.6453 12.0967 12.0967 12.1081 12.1081 13.6972 13.6972 13.6978 13.6978 13.7955 13.7955 13.8031 13.8031 15.2325 15.2325 15.2334 15.2334 16.0167 16.0196 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 0.2346 0.2346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -68.9538 -68.9538 -68.9518 -68.9518 -68.9407 -68.9407 -68.9395 -68.9395 -38.6861 -38.6861 -38.6850 -38.6850 -38.6560 -38.6560 -38.6549 -38.6549 -37.5038 -37.5038 -37.5026 -37.5026 -37.4578 -37.4578 -37.4564 -37.4564 -37.4431 -37.4431 -37.4417 -37.4417 -37.4281 -37.4281 -37.4269 -37.4269 -15.0520 -15.0520 -15.0180 -15.0180 -14.7443 -14.7443 -14.7289 -14.7289 -7.5790 -7.5790 -7.5663 -7.5663 -6.9854 -6.9854 -6.9740 -6.9740 -6.9673 -6.9673 -6.9591 -6.9591 -6.6662 -6.6662 -6.4851 -6.4851 -6.0659 -6.0659 -6.0553 -6.0553 -6.0420 -6.0420 -6.0369 -6.0369 -1.9246 -1.9246 -1.8393 -1.8393 -1.4587 -1.4587 -1.4268 -1.4268 -0.2281 -0.2281 -0.1706 -0.1706 -0.0987 -0.0987 0.1768 0.1768 0.4112 0.4112 0.4588 0.4588 0.5229 0.5229 0.5926 0.5926 4.8394 4.8394 4.8523 4.8523 5.5879 5.5879 5.6108 5.6108 5.6281 5.6281 5.6405 5.6405 6.1297 6.1297 6.3545 6.3545 6.5275 6.5275 6.6323 6.6323 6.7942 6.7942 6.8899 6.8899 6.9339 6.9339 6.9910 6.9910 7.2418 7.2418 7.2860 7.2860 7.2894 7.2894 7.3913 7.3913 7.6058 7.6058 7.6495 7.6495 7.8177 7.8177 7.8665 7.8665 7.9555 7.9555 8.5532 8.5532 8.6474 8.6474 8.7315 8.7315 8.7557 8.7557 8.7852 8.7852 8.7916 8.7916 8.8288 8.8288 9.3023 9.3023 9.3457 9.3457 9.5685 9.5685 9.6165 9.6165 9.6472 9.6472 9.7561 9.7561 9.7661 9.7661 10.0615 10.0615 10.0652 10.0652 10.1772 10.1772 10.3002 10.3002 10.3078 10.3078 11.1416 11.1416 11.2521 11.2521 11.2637 11.2637 11.3227 11.3227 11.3239 11.3239 11.4379 11.4379 11.8562 11.8562 11.8607 11.8607 12.0950 12.0950 12.1045 12.1045 13.6146 13.6146 13.6148 13.6148 13.6885 13.6885 13.6943 13.6943 15.5884 15.5884 15.5920 15.5921 16.1158 16.1265 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 0.1925-0.0000 ( 21267 PWs) bands (ev): -68.9543 -68.9543 -68.9502 -68.9502 -68.9410 -68.9410 -68.9400 -68.9400 -38.6865 -38.6865 -38.6845 -38.6845 -38.6565 -38.6565 -38.6545 -38.6545 -37.5043 -37.5043 -37.5021 -37.5021 -37.4582 -37.4582 -37.4557 -37.4557 -37.4439 -37.4439 -37.4412 -37.4412 -37.4285 -37.4285 -37.4264 -37.4264 -15.0547 -15.0547 -14.9956 -14.9956 -14.7521 -14.7521 -14.7287 -14.7287 -7.5751 -7.5751 -7.5714 -7.5714 -7.0969 -7.0969 -7.0090 -7.0090 -6.9997 -6.9997 -6.9631 -6.9631 -6.6760 -6.6760 -6.3945 -6.3945 -6.0928 -6.0928 -6.0863 -6.0863 -6.0732 -6.0732 -6.0398 -6.0398 -1.8958 -1.8958 -1.7485 -1.7485 -1.4385 -1.4385 -1.3594 -1.3594 -0.1635 -0.1635 -0.1031 -0.1031 -0.0474 -0.0474 0.3289 0.3289 0.4806 0.4806 0.5090 0.5090 0.5558 0.5558 0.6640 0.6640 4.9191 4.9191 4.9218 4.9218 5.4415 5.4415 5.5779 5.5779 5.6075 5.6075 5.6570 5.6570 6.1172 6.1172 6.3300 6.3300 6.5200 6.5200 6.6373 6.6373 6.7211 6.7211 6.8688 6.8688 6.9111 6.9111 7.0065 7.0065 7.1218 7.1218 7.1896 7.1896 7.3166 7.3166 7.3812 7.3812 7.4241 7.4241 7.4680 7.4680 7.6491 7.6491 7.7173 7.7173 7.8506 7.8506 8.2055 8.2055 8.4815 8.4815 8.4983 8.4983 8.7926 8.7926 8.8451 8.8451 8.9959 8.9959 9.0166 9.0166 9.1402 9.1402 9.2955 9.2955 9.4481 9.4481 9.4640 9.4640 9.6581 9.6581 9.7129 9.7129 9.7235 9.7235 9.9474 9.9474 10.0695 10.0695 10.3756 10.3756 10.5529 10.5529 10.5857 10.5857 10.9066 10.9066 11.1574 11.1574 11.1861 11.1861 11.3217 11.3217 11.3657 11.3657 11.4923 11.4923 11.6757 11.6757 11.8204 11.8204 12.1207 12.1207 12.1364 12.1364 13.5041 13.5041 13.5517 13.5517 13.6704 13.6704 13.7641 13.7641 15.5394 15.5394 15.5638 15.5638 16.2806 16.2806 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 0.0175 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -68.9535 -68.9535 -68.9516 -68.9516 -68.9412 -68.9412 -68.9410 -68.9410 -38.6860 -38.6860 -38.6850 -38.6850 -38.6560 -38.6560 -38.6550 -38.6550 -37.5038 -37.5038 -37.5027 -37.5027 -37.4577 -37.4577 -37.4564 -37.4564 -37.4431 -37.4431 -37.4418 -37.4418 -37.4280 -37.4280 -37.4270 -37.4270 -15.0411 -15.0411 -15.0117 -15.0117 -14.7450 -14.7450 -14.7335 -14.7335 -7.5812 -7.5812 -7.5783 -7.5783 -7.0601 -7.0601 -7.0188 -7.0188 -6.9906 -6.9906 -6.9723 -6.9723 -6.6168 -6.6168 -6.4746 -6.4746 -6.0916 -6.0916 -6.0884 -6.0884 -6.0652 -6.0652 -6.0484 -6.0484 -1.8436 -1.8436 -1.7694 -1.7694 -1.4286 -1.4286 -1.3900 -1.3900 -0.1087 -0.1087 -0.0599 -0.0599 -0.0087 -0.0087 0.2241 0.2241 0.4884 0.4884 0.5076 0.5076 0.5494 0.5494 0.6056 0.6056 4.9056 4.9056 4.9280 4.9280 5.5135 5.5135 5.5932 5.5932 5.5945 5.5945 5.6336 5.6336 6.2094 6.2094 6.2668 6.2668 6.4818 6.4818 6.5215 6.5215 6.7411 6.7411 6.8179 6.8179 6.8822 6.8822 6.9375 6.9375 7.1886 7.1886 7.2600 7.2600 7.3244 7.3244 7.3705 7.3705 7.4864 7.4864 7.5900 7.5900 7.6931 7.6931 7.8267 7.8267 8.0225 8.0225 8.2596 8.2596 8.3942 8.3942 8.4819 8.4819 8.7549 8.7549 8.7651 8.7651 8.8467 8.8467 8.8733 8.8733 9.0753 9.0753 9.2897 9.2897 9.3364 9.3364 9.5029 9.5029 9.5578 9.5578 9.6271 9.6271 9.9074 9.9074 10.0928 10.0928 10.2336 10.2336 10.2867 10.2867 10.3710 10.3710 10.4686 10.4686 11.1425 11.1425 11.1995 11.1995 11.2196 11.2196 11.2728 11.2728 11.3027 11.3027 11.4004 11.4004 11.8432 11.8432 11.8751 11.8751 12.0402 12.0402 12.0903 12.0903 13.4558 13.4558 13.5305 13.5305 13.6129 13.6129 13.7270 13.7270 15.8515 15.8515 15.8594 15.8594 16.3302 16.3311 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): -68.9528 -68.9528 -68.9517 -68.9517 -68.9411 -68.9411 -68.9397 -68.9397 -38.6861 -38.6861 -38.6848 -38.6848 -38.6562 -38.6562 -38.6548 -38.6548 -37.5040 -37.5040 -37.5025 -37.5025 -37.4578 -37.4578 -37.4561 -37.4561 -37.4434 -37.4434 -37.4417 -37.4417 -37.4282 -37.4282 -37.4267 -37.4267 -15.0273 -15.0273 -14.9886 -14.9886 -14.7506 -14.7506 -14.7406 -14.7406 -7.6022 -7.6022 -7.5530 -7.5530 -7.2391 -7.2391 -7.1217 -7.1217 -7.0238 -7.0238 -6.9794 -6.9794 -6.5812 -6.5812 -6.4061 -6.4061 -6.1835 -6.1835 -6.1444 -6.1444 -6.0801 -6.0801 -6.0620 -6.0620 -1.7065 -1.7065 -1.6213 -1.6213 -1.3993 -1.3993 -1.2923 -1.2923 0.0365 0.0365 0.1548 0.1548 0.2501 0.2501 0.4268 0.4268 0.4561 0.4561 0.6180 0.6180 0.6865 0.6865 0.7275 0.7275 4.9453 4.9453 5.0549 5.0549 5.3696 5.3696 5.4926 5.4926 5.5508 5.5508 5.6549 5.6549 6.1102 6.1102 6.1724 6.1724 6.4297 6.4297 6.4841 6.4841 6.6783 6.6783 6.7963 6.7963 6.8481 6.8481 6.9105 6.9105 7.0075 7.0075 7.0199 7.0199 7.1907 7.1907 7.1970 7.1970 7.3066 7.3066 7.3522 7.3522 7.6833 7.6833 7.7475 7.7475 7.9305 7.9305 8.0777 8.0777 8.1065 8.1065 8.2382 8.2382 8.5215 8.5215 8.6325 8.6325 8.7760 8.7760 8.8453 8.8453 9.0231 9.0231 9.0648 9.0648 9.0877 9.0877 9.2590 9.2590 9.3894 9.3894 9.5548 9.5548 9.9891 9.9891 10.0829 10.0829 10.4299 10.4299 10.4697 10.4697 10.7227 10.7227 10.8270 10.8270 10.8852 10.8852 10.9969 10.9969 11.0978 11.0978 11.1870 11.1870 11.2757 11.2757 11.3730 11.3730 11.7518 11.7518 12.0973 12.0973 12.1553 12.1553 12.1880 12.1880 13.0985 13.0985 13.1173 13.1173 13.6264 13.6264 13.7134 13.7134 16.2253 16.2253 16.4026 16.4026 16.8856 16.8857 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 0.8610 0.8610 0.0791 0.0791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -68.9537 -68.9537 -68.9526 -68.9526 -68.9413 -68.9413 -68.9411 -68.9411 -38.6858 -38.6858 -38.6852 -38.6852 -38.6558 -38.6558 -38.6552 -38.6552 -37.5036 -37.5036 -37.5029 -37.5029 -37.4575 -37.4575 -37.4566 -37.4566 -37.4430 -37.4430 -37.4421 -37.4421 -37.4278 -37.4278 -37.4271 -37.4271 -15.0180 -15.0180 -14.9987 -14.9987 -14.7477 -14.7477 -14.7427 -14.7427 -7.6055 -7.6055 -7.5845 -7.5845 -7.1783 -7.1783 -7.1238 -7.1238 -7.0129 -7.0129 -6.9907 -6.9907 -6.5469 -6.5469 -6.4584 -6.4584 -6.1801 -6.1801 -6.1597 -6.1597 -6.0755 -6.0755 -6.0664 -6.0664 -1.6747 -1.6747 -1.6324 -1.6324 -1.3803 -1.3803 -1.3268 -1.3268 0.0921 0.0921 0.1517 0.1517 0.2745 0.2745 0.3602 0.3602 0.4924 0.4924 0.5637 0.5637 0.6932 0.6932 0.7208 0.7208 4.9977 4.9977 5.0758 5.0758 5.4225 5.4225 5.4886 5.4886 5.5764 5.5764 5.6289 5.6289 5.9514 5.9514 6.0871 6.0871 6.4513 6.4513 6.5217 6.5217 6.6489 6.6489 6.7488 6.7488 6.8317 6.8317 6.8474 6.8474 7.0424 7.0424 7.1521 7.1521 7.1937 7.1937 7.2533 7.2533 7.3908 7.3908 7.4725 7.4725 7.5856 7.5856 7.7300 7.7300 7.9355 7.9355 8.0481 8.0481 8.0680 8.0680 8.2279 8.2279 8.4356 8.4356 8.6013 8.6013 8.8190 8.8190 8.8516 8.8516 8.9562 8.9562 9.1224 9.1224 9.2130 9.2130 9.3177 9.3177 9.3608 9.3608 9.4387 9.4387 9.9242 9.9242 10.0607 10.0607 10.5072 10.5072 10.5372 10.5372 10.6414 10.6414 10.7181 10.7181 11.0535 11.0535 11.0777 11.0777 11.1356 11.1356 11.1632 11.1632 11.2059 11.2059 11.3020 11.3020 11.8382 11.8382 12.0191 12.0191 12.0606 12.0606 12.1446 12.1446 13.0904 13.0904 13.1265 13.1265 13.6595 13.6595 13.7545 13.7545 16.4220 16.4221 16.5234 16.5234 16.8073 16.8349 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -68.9532 -68.9532 -68.9516 -68.9516 -68.9405 -68.9405 -68.9403 -68.9403 -38.6859 -38.6859 -38.6851 -38.6851 -38.6559 -38.6559 -38.6551 -38.6551 -37.5036 -37.5036 -37.5028 -37.5028 -37.4575 -37.4575 -37.4565 -37.4565 -37.4431 -37.4431 -37.4420 -37.4420 -37.4279 -37.4279 -37.4270 -37.4270 -15.0123 -15.0123 -14.9852 -14.9852 -14.7553 -14.7553 -14.7422 -14.7422 -7.6206 -7.6206 -7.5355 -7.5355 -7.2922 -7.2922 -7.1833 -7.1833 -7.0356 -7.0356 -6.9875 -6.9875 -6.5437 -6.5437 -6.4243 -6.4243 -6.1967 -6.1967 -6.1950 -6.1950 -6.0815 -6.0815 -6.0746 -6.0746 -1.5903 -1.5903 -1.5592 -1.5592 -1.4024 -1.4024 -1.2656 -1.2656 0.2160 0.2160 0.2466 0.2466 0.3316 0.3316 0.4826 0.4826 0.5185 0.5185 0.6378 0.6378 0.7376 0.7376 0.7983 0.7983 4.9813 4.9813 5.0770 5.0770 5.4011 5.4011 5.4264 5.4264 5.5344 5.5344 5.6521 5.6521 5.8831 5.8831 6.0020 6.0020 6.4376 6.4376 6.5699 6.5699 6.7563 6.7563 6.7761 6.7761 6.7872 6.7872 6.8633 6.8633 6.8812 6.8812 6.9564 6.9564 7.0469 7.0469 7.0896 7.0896 7.2404 7.2404 7.2904 7.2904 7.5349 7.5349 7.8992 7.8992 7.9737 7.9737 8.0800 8.0800 8.1262 8.1262 8.1765 8.1765 8.3227 8.3227 8.3650 8.3650 8.6060 8.6060 8.8860 8.8860 8.9281 8.9281 8.9753 8.9753 9.0123 9.0123 9.2044 9.2044 9.2725 9.2725 9.4900 9.4900 10.0540 10.0540 10.1254 10.1254 10.6944 10.6944 10.7149 10.7149 10.7230 10.7230 10.7825 10.7825 10.8336 10.8336 11.0132 11.0132 11.0555 11.0555 11.1054 11.1054 11.1297 11.1297 11.2946 11.2946 11.7875 11.7875 12.2051 12.2051 12.2107 12.2107 12.2197 12.2197 12.8679 12.8679 12.9363 12.9363 13.6048 13.6048 13.6959 13.6959 16.8348 16.8348 17.1440 17.1440 17.2148 17.2149 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 0.9939 0.9939 0.7930 0.7930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -68.9538 -68.9538 -68.9525 -68.9525 -68.9422 -68.9422 -68.9410 -68.9410 -38.6857 -38.6857 -38.6853 -38.6853 -38.6557 -38.6557 -38.6553 -38.6553 -37.5034 -37.5034 -37.5031 -37.5031 -37.4573 -37.4573 -37.4567 -37.4567 -37.4428 -37.4428 -37.4423 -37.4423 -37.4277 -37.4277 -37.4272 -37.4272 -15.0057 -15.0057 -14.9921 -14.9921 -14.7519 -14.7519 -14.7453 -14.7453 -7.6214 -7.6214 -7.5861 -7.5861 -7.2228 -7.2228 -7.1753 -7.1753 -7.0238 -7.0238 -6.9997 -6.9997 -6.5159 -6.5159 -6.4563 -6.4563 -6.2101 -6.2101 -6.2086 -6.2086 -6.0796 -6.0796 -6.0761 -6.0761 -1.5795 -1.5795 -1.5642 -1.5642 -1.3696 -1.3696 -1.3014 -1.3014 0.2255 0.2255 0.2389 0.2389 0.3836 0.3836 0.4673 0.4673 0.5156 0.5156 0.5657 0.5657 0.7812 0.7812 0.7973 0.7973 5.0332 5.0332 5.1009 5.1009 5.4040 5.4040 5.4359 5.4359 5.5660 5.5660 5.6257 5.6257 5.7936 5.7936 5.8682 5.8682 6.4443 6.4443 6.5162 6.5162 6.7738 6.7738 6.7925 6.7925 6.8025 6.8025 6.8622 6.8622 6.9671 6.9671 6.9821 6.9821 7.0190 7.0190 7.1194 7.1194 7.4057 7.4057 7.4905 7.4905 7.6220 7.6220 7.7679 7.7679 7.8432 7.8432 7.8734 7.8734 7.9388 7.9388 7.9724 7.9724 8.3060 8.3060 8.4493 8.4493 8.8824 8.8824 8.9094 8.9094 8.9659 8.9659 8.9903 8.9903 9.1658 9.1658 9.2429 9.2429 9.2461 9.2461 9.3668 9.3668 9.9646 9.9646 10.0068 10.0068 10.7460 10.7460 10.7638 10.7638 10.7688 10.7688 10.7872 10.7872 10.9196 10.9196 11.0062 11.0062 11.0246 11.0246 11.0811 11.0811 11.1276 11.1276 11.2390 11.2390 11.8435 11.8435 12.0441 12.0441 12.3064 12.3064 12.3208 12.3208 12.7696 12.7696 12.8001 12.8001 13.7058 13.7058 13.7456 13.7456 16.8204 16.8204 16.8885 16.8887 17.2155 17.3023 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 0.9996 0.9996 0.9985 0.9985 0.9978 0.9978 0.9914 0.9914 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -68.9529 -68.9529 -68.9514 -68.9514 -68.9418 -68.9418 -68.9405 -68.9405 -38.6862 -38.6862 -38.6847 -38.6847 -38.6562 -38.6562 -38.6547 -38.6547 -37.5041 -37.5041 -37.5024 -37.5024 -37.4579 -37.4579 -37.4560 -37.4560 -37.4435 -37.4435 -37.4416 -37.4416 -37.4283 -37.4283 -37.4267 -37.4267 -15.0345 -15.0345 -14.9904 -14.9904 -14.7495 -14.7495 -14.7387 -14.7387 -7.5874 -7.5874 -7.5560 -7.5560 -7.2312 -7.2312 -7.1111 -7.1111 -6.9998 -6.9998 -6.9606 -6.9606 -6.6028 -6.6028 -6.3951 -6.3951 -6.1858 -6.1858 -6.1414 -6.1414 -6.0676 -6.0676 -6.0391 -6.0391 -1.7578 -1.7578 -1.6513 -1.6513 -1.4016 -1.4016 -1.3090 -1.3090 -0.0185 -0.0185 0.1084 0.1084 0.1452 0.1452 0.3979 0.3979 0.4949 0.4949 0.5850 0.5850 0.6487 0.6487 0.6916 0.6916 4.9399 4.9399 5.0449 5.0449 5.3527 5.3527 5.5172 5.5172 5.5665 5.5665 5.6558 5.6558 6.2328 6.2328 6.3022 6.3022 6.3257 6.3257 6.4708 6.4708 6.7057 6.7057 6.7975 6.7975 6.8900 6.8900 6.8973 6.8973 6.9836 6.9836 7.1548 7.1548 7.2139 7.2139 7.2714 7.2714 7.2837 7.2837 7.3425 7.3425 7.6918 7.6918 7.8668 7.8668 7.9108 7.9108 8.0127 8.0127 8.1824 8.1824 8.2408 8.2408 8.5927 8.5927 8.8256 8.8256 8.8793 8.8793 8.8879 8.8879 8.9705 8.9705 9.0715 9.0715 9.1522 9.1522 9.2976 9.2976 9.4353 9.4353 9.5208 9.5208 10.0076 10.0076 10.1571 10.1571 10.2439 10.2439 10.4090 10.4090 10.6855 10.6855 10.7402 10.7402 10.9110 10.9110 11.0433 11.0433 11.1228 11.1228 11.2506 11.2506 11.2854 11.2854 11.4020 11.4020 11.6938 11.6938 12.0526 12.0526 12.0715 12.0715 12.2436 12.2436 13.2005 13.2005 13.2389 13.2389 13.6413 13.6413 13.7022 13.7022 16.0008 16.0008 16.1884 16.1884 16.7735 16.7736 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 0.0128 0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -68.9530 -68.9530 -68.9513 -68.9513 -68.9408 -68.9408 -68.9405 -68.9405 -38.6859 -38.6859 -38.6851 -38.6851 -38.6558 -38.6558 -38.6551 -38.6551 -37.5037 -37.5037 -37.5028 -37.5028 -37.4575 -37.4575 -37.4565 -37.4565 -37.4430 -37.4430 -37.4420 -37.4420 -37.4278 -37.4278 -37.4271 -37.4271 -15.0240 -15.0240 -15.0020 -15.0020 -14.7463 -14.7463 -14.7409 -14.7409 -7.5932 -7.5932 -7.5808 -7.5808 -7.1729 -7.1729 -7.1170 -7.1170 -6.9901 -6.9901 -6.9706 -6.9706 -6.5626 -6.5626 -6.4582 -6.4582 -6.1769 -6.1769 -6.1547 -6.1547 -6.0608 -6.0608 -6.0466 -6.0466 -1.7191 -1.7191 -1.6656 -1.6656 -1.3874 -1.3874 -1.3414 -1.3414 0.0462 0.0462 0.1055 0.1055 0.1847 0.1847 0.3164 0.3164 0.5163 0.5163 0.5585 0.5585 0.6397 0.6397 0.6732 0.6732 4.9831 4.9831 5.0500 5.0500 5.4224 5.4224 5.5147 5.5147 5.5855 5.5855 5.6305 5.6305 6.0663 6.0663 6.2386 6.2386 6.4037 6.4037 6.4218 6.4218 6.6815 6.6815 6.7193 6.7193 6.8568 6.8568 6.9190 6.9190 7.1124 7.1124 7.1791 7.1791 7.2631 7.2631 7.3032 7.3032 7.3314 7.3314 7.5053 7.5053 7.5664 7.5664 7.7908 7.7908 7.9596 7.9596 8.0638 8.0638 8.1611 8.1611 8.3352 8.3352 8.6385 8.6385 8.6617 8.6617 8.7998 8.7998 8.8180 8.8180 8.9360 8.9360 9.0855 9.0855 9.2186 9.2186 9.3525 9.3525 9.3863 9.3863 9.4340 9.4340 10.0380 10.0380 10.2395 10.2395 10.3046 10.3046 10.3520 10.3520 10.6184 10.6184 10.6666 10.6666 11.0940 11.0940 11.1081 11.1081 11.1667 11.1667 11.2108 11.2108 11.2307 11.2307 11.3312 11.3312 11.8258 11.8258 11.9562 11.9562 12.0574 12.0574 12.1040 12.1040 13.2699 13.2699 13.2880 13.2880 13.6295 13.6295 13.6732 13.6732 16.2469 16.2469 16.3566 16.3566 16.6867 16.6873 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 = 0.1667 0.4811-0.0000 ( 21287 PWs) bands (ev): -68.9533 -68.9533 -68.9524 -68.9524 -68.9419 -68.9419 -68.9406 -68.9406 -38.6859 -38.6859 -38.6851 -38.6851 -38.6559 -38.6559 -38.6551 -38.6551 -37.5037 -37.5037 -37.5028 -37.5028 -37.4575 -37.4575 -37.4565 -37.4565 -37.4431 -37.4431 -37.4421 -37.4421 -37.4279 -37.4279 -37.4270 -37.4270 -15.0126 -15.0126 -14.9852 -14.9852 -14.7519 -14.7519 -14.7453 -14.7453 -7.5906 -7.5906 -7.5122 -7.5122 -7.3572 -7.3572 -7.2408 -7.2408 -6.9960 -6.9960 -6.9534 -6.9534 -6.5458 -6.5458 -6.3955 -6.3955 -6.2672 -6.2672 -6.2219 -6.2219 -6.0523 -6.0523 -6.0365 -6.0365 -1.6000 -1.6000 -1.5550 -1.5550 -1.3739 -1.3739 -1.2768 -1.2768 0.1997 0.1997 0.2630 0.2630 0.4142 0.4142 0.4487 0.4487 0.4923 0.4923 0.6101 0.6101 0.7317 0.7317 0.7684 0.7684 5.0142 5.0142 5.1499 5.1499 5.3436 5.3436 5.3833 5.3833 5.5586 5.5586 5.6557 5.6557 5.9656 5.9656 6.0971 6.0971 6.3625 6.3625 6.6174 6.6174 6.6431 6.6431 6.7443 6.7443 6.7985 6.7985 6.8165 6.8165 6.8702 6.8702 6.8860 6.8860 7.0622 7.0622 7.0846 7.0846 7.2240 7.2240 7.3003 7.3003 7.6145 7.6145 7.9345 7.9345 7.9700 7.9700 8.0245 8.0245 8.0777 8.0777 8.3035 8.3035 8.3835 8.3835 8.5233 8.5233 8.5853 8.5853 8.8002 8.8002 8.8817 8.8817 8.9864 8.9864 9.0039 9.0039 9.1446 9.1446 9.2206 9.2206 9.3845 9.3845 10.2161 10.2161 10.2631 10.2631 10.5262 10.5262 10.5664 10.5664 10.7970 10.7970 10.8115 10.8115 10.8427 10.8427 10.9309 10.9309 11.0857 11.0857 11.1038 11.1038 11.1921 11.1921 11.2852 11.2852 11.6803 11.6803 11.8863 11.8863 12.3146 12.3146 12.4637 12.4637 12.8784 12.8784 12.9308 12.9308 13.6271 13.6271 13.6507 13.6507 16.6565 16.6565 17.1438 17.1440 17.2705 17.2706 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 0.9826 0.9826 0.9509 0.9509 0.6614 0.6614 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -68.9532 -68.9532 -68.9523 -68.9523 -68.9411 -68.9411 -68.9405 -68.9405 -38.6857 -38.6857 -38.6853 -38.6853 -38.6557 -38.6557 -38.6553 -38.6553 -37.5034 -37.5034 -37.5030 -37.5030 -37.4573 -37.4573 -37.4568 -37.4568 -37.4428 -37.4428 -37.4423 -37.4423 -37.4277 -37.4277 -37.4273 -37.4273 -15.0059 -15.0059 -14.9922 -14.9922 -14.7501 -14.7501 -14.7469 -14.7469 -7.5998 -7.5998 -7.5719 -7.5719 -7.2756 -7.2756 -7.2284 -7.2284 -6.9857 -6.9857 -6.9643 -6.9643 -6.5110 -6.5110 -6.4358 -6.4358 -6.2683 -6.2683 -6.2439 -6.2439 -6.0487 -6.0487 -6.0409 -6.0409 -1.5853 -1.5853 -1.5595 -1.5595 -1.3535 -1.3535 -1.3048 -1.3048 0.2302 0.2302 0.2665 0.2665 0.4041 0.4041 0.4380 0.4380 0.5037 0.5037 0.5648 0.5648 0.7424 0.7424 0.7868 0.7868 5.0452 5.0452 5.1267 5.1267 5.3877 5.3877 5.4150 5.4150 5.5703 5.5703 5.6226 5.6226 5.8953 5.8953 5.9717 5.9717 6.3381 6.3381 6.4633 6.4633 6.6656 6.6656 6.7215 6.7215 6.8493 6.8493 6.8839 6.8839 6.9569 6.9569 7.0209 7.0209 7.0780 7.0780 7.1703 7.1703 7.3327 7.3327 7.4809 7.4809 7.6198 7.6198 7.7707 7.7707 7.8451 7.8451 7.9168 7.9168 8.0599 8.0599 8.0965 8.0965 8.3706 8.3706 8.4773 8.4773 8.7264 8.7264 8.7859 8.7859 8.8687 8.8687 9.0075 9.0075 9.0802 9.0802 9.2220 9.2220 9.2470 9.2470 9.2861 9.2861 10.1330 10.1330 10.1993 10.1993 10.5598 10.5598 10.5767 10.5767 10.8293 10.8293 10.8399 10.8399 10.9341 10.9341 10.9659 10.9659 11.0724 11.0724 11.1127 11.1127 11.1576 11.1576 11.2312 11.2312 11.8040 11.8040 11.9004 11.9004 12.3146 12.3146 12.3867 12.3867 12.9163 12.9163 12.9514 12.9514 13.6105 13.6105 13.6355 13.6355 16.7450 16.7450 16.9698 16.9698 17.1537 17.1537 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 0.8395 0.8395 0.7061 0.7061 0.0024 0.0024 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 k = 0.3333 0.5774-0.0000 ( 21261 PWs) bands (ev): -68.9527 -68.9527 -68.9527 -68.9527 -68.9402 -68.9402 -68.9402 -68.9402 -38.6855 -38.6855 -38.6855 -38.6855 -38.6555 -38.6555 -38.6555 -38.6555 -37.5032 -37.5032 -37.5032 -37.5032 -37.4570 -37.4570 -37.4570 -37.4570 -37.4426 -37.4426 -37.4425 -37.4425 -37.4275 -37.4275 -37.4274 -37.4274 -15.0051 -15.0051 -14.9834 -14.9834 -14.7502 -14.7502 -14.7502 -14.7502 -7.5063 -7.5063 -7.5012 -7.5012 -7.4063 -7.4063 -7.3946 -7.3946 -6.9708 -6.9708 -6.9310 -6.9310 -6.5278 -6.5278 -6.3311 -6.3311 -6.3293 -6.3293 -6.3200 -6.3200 -6.0229 -6.0229 -6.0217 -6.0217 -1.5472 -1.5472 -1.5193 -1.5193 -1.3136 -1.3136 -1.3124 -1.3124 0.3398 0.3398 0.3457 0.3457 0.4382 0.4382 0.4753 0.4753 0.5141 0.5141 0.5620 0.5620 0.7550 0.7550 0.7645 0.7645 5.1851 5.1851 5.1853 5.1853 5.2782 5.2782 5.2816 5.2816 5.5703 5.5703 5.6581 5.6581 5.9754 5.9754 6.1851 6.1851 6.3477 6.3477 6.3583 6.3583 6.7160 6.7160 6.7448 6.7448 6.7552 6.7552 6.7707 6.7707 6.8198 6.8198 6.8209 6.8209 6.8600 6.8600 6.9114 6.9114 7.2851 7.2851 7.4835 7.4835 7.5028 7.5028 7.9140 7.9140 7.9961 7.9961 7.9969 7.9969 8.1900 8.1900 8.3833 8.3833 8.3953 8.3953 8.4012 8.4012 8.6429 8.6429 8.6458 8.6458 8.8464 8.8464 8.9251 8.9251 8.9443 8.9443 9.0681 9.0681 9.0908 9.0908 9.2892 9.2892 10.5248 10.5248 10.5279 10.5279 10.5331 10.5331 10.5709 10.5709 10.5880 10.5880 10.6589 10.6589 10.8409 10.8409 11.0012 11.0012 11.0419 11.0419 11.1569 11.1569 11.1727 11.1727 11.2044 11.2044 11.6025 11.6025 11.6745 11.6745 12.5914 12.5914 12.6086 12.6086 12.7506 12.7506 12.7593 12.7593 13.5984 13.5984 13.6407 13.6407 17.0945 17.0945 17.1151 17.1152 17.5025 17.5043 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 0.6907 0.6907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -68.9529 -68.9529 -68.9529 -68.9529 -68.9400 -68.9400 -68.9400 -68.9400 -38.6855 -38.6855 -38.6855 -38.6855 -38.6555 -38.6555 -38.6555 -38.6555 -37.5032 -37.5032 -37.5032 -37.5032 -37.4570 -37.4570 -37.4570 -37.4570 -37.4426 -37.4426 -37.4425 -37.4425 -37.4275 -37.4275 -37.4274 -37.4274 -14.9997 -14.9997 -14.9889 -14.9889 -14.7502 -14.7502 -14.7502 -14.7502 -7.5648 -7.5648 -7.5592 -7.5592 -7.3349 -7.3349 -7.3232 -7.3232 -6.9620 -6.9620 -6.9420 -6.9420 -6.4788 -6.4788 -6.3792 -6.3792 -6.3451 -6.3451 -6.3334 -6.3334 -6.0231 -6.0231 -6.0221 -6.0221 -1.5425 -1.5425 -1.5176 -1.5176 -1.3189 -1.3189 -1.3124 -1.3124 0.3532 0.3532 0.3756 0.3756 0.4307 0.4307 0.4410 0.4410 0.4804 0.4804 0.5699 0.5699 0.7474 0.7474 0.8157 0.8157 5.1041 5.1041 5.1054 5.1054 5.3833 5.3833 5.3862 5.3862 5.5635 5.5635 5.6092 5.6092 6.0285 6.0285 6.1196 6.1196 6.1265 6.1265 6.1364 6.1364 6.7886 6.7886 6.7918 6.7918 6.8138 6.8138 6.8377 6.8377 6.8770 6.8770 6.9368 6.9368 7.0474 7.0474 7.0477 7.0477 7.4882 7.4882 7.4913 7.4913 7.5255 7.5255 7.8361 7.8361 7.9609 7.9609 7.9672 7.9672 8.0586 8.0586 8.1782 8.1782 8.2535 8.2535 8.2693 8.2693 8.5342 8.5342 8.5630 8.5630 8.9624 8.9624 8.9626 8.9626 8.9804 8.9804 9.1750 9.1750 9.1757 9.1757 9.2065 9.2065 10.3403 10.3403 10.3579 10.3579 10.5557 10.5557 10.5745 10.5745 10.7738 10.7738 10.7991 10.7991 10.9671 10.9671 10.9947 10.9947 10.9982 10.9982 11.1190 11.1190 11.1419 11.1419 11.1575 11.1575 11.7681 11.7681 11.8025 11.8025 12.5925 12.5925 12.6109 12.6109 12.8110 12.8110 12.8180 12.8180 13.4987 13.4987 13.5259 13.5259 17.0247 17.0247 17.0391 17.0391 17.5968 17.5991 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 0.9968 0.9968 0.9797 0.9797 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 0.0000 0.0000 the Fermi energy is 10.8518 ev ! total energy = -1460.66199433 Ry Harris-Foulkes estimate = -1460.66199433 Ry estimated scf accuracy < 9.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -688.94026705 Ry hartree contribution = 440.35714241 Ry xc contribution = -260.86165596 Ry ewald contribution = -951.21635108 Ry smearing contrib. (-TS) = -0.00086265 Ry convergence has been achieved in 15 iterations Writing output data file BaMnO3.save init_run : 7.08s CPU 7.23s WALL ( 1 calls) electrons : 389.01s CPU 391.44s WALL ( 1 calls) Called by init_run: wfcinit : 6.71s CPU 6.79s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 343.89s CPU 345.94s WALL ( 15 calls) sum_band : 42.85s CPU 43.16s WALL ( 15 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.13s CPU 0.13s WALL ( 16 calls) newd : 1.88s CPU 1.93s WALL ( 16 calls) mix_rho : 0.20s CPU 0.20s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.55s WALL ( 434 calls) cegterg : 336.72s CPU 338.63s WALL ( 210 calls) Called by sum_band: sum_band:bec : 1.68s CPU 1.69s WALL ( 210 calls) addusdens : 0.65s CPU 0.66s WALL ( 15 calls) Called by *egterg: h_psi : 195.18s CPU 196.89s WALL ( 1092 calls) s_psi : 13.82s CPU 13.81s WALL ( 1092 calls) g_psi : 0.27s CPU 0.25s WALL ( 868 calls) cdiaghg : 90.35s CPU 90.56s WALL ( 1078 calls) cegterg:over : 16.99s CPU 17.05s WALL ( 868 calls) cegterg:upda : 11.78s CPU 11.71s WALL ( 868 calls) cegterg:last : 4.48s CPU 4.50s WALL ( 210 calls) cdiaghg:chol : 4.20s CPU 4.14s WALL ( 1078 calls) cdiaghg:inve : 3.68s CPU 3.64s WALL ( 1078 calls) cdiaghg:para : 7.00s CPU 7.14s WALL ( 2156 calls) Called by h_psi: h_psi:vloc : 162.72s CPU 164.35s WALL ( 1092 calls) h_psi:vnl : 31.65s CPU 31.74s WALL ( 1092 calls) add_vuspsi : 15.28s CPU 15.31s WALL ( 1092 calls) General routines calbec : 22.56s CPU 22.64s WALL ( 1302 calls) fft : 0.47s CPU 0.48s WALL ( 480 calls) ffts : 0.09s CPU 0.10s WALL ( 124 calls) fftw : 189.30s CPU 191.11s WALL ( 531304 calls) interpolate : 0.22s CPU 0.21s WALL ( 124 calls) Parallel routines fft_scatter : 116.18s CPU 116.73s WALL ( 531908 calls) PWSCF : 6m51.03s CPU 6m56.83s WALL This run was terminated on: 23:49:16 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=