Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:12:49 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 34 27 7 2284 1617 231 Max 35 28 8 2293 1636 242 Sum 2515 1993 559 164841 117005 17045 bravais-lattice index = 14 lattice parameter (alat) = 9.5053 a.u. unit-cell volume = 1211.0080 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 164.00 number of Kohn-Sham states= 196 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.505322 celldm(2)= 1.000000 celldm(3)= 1.628231 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 1.628231 ) 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 0.614164 ) PseudoPot. # 1 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. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Sc 11.00 44.95590 Sc( 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 ) ( -0.8141153 ) 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 ) ( 0.8141153 ) 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 ) ( -0.8141153 ) 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 ) ( -0.8141153 ) 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 ) ( 0.8141153 ) 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 ) ( 0.8141153 ) 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 ) ( 0.8141153 ) 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 ) ( -0.8141153 ) 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 ) ( 0.8141153 ) 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 ) ( 0.8141153 ) 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 ) ( -0.8141153 ) 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 ) ( -0.8141153 ) 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 0.2047212), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2047212), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2047212), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2047212), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2047212), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2047212), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2047212), 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: 164841 G-vectors FFT dimensions: ( 64, 64, 100) Smooth grid: 117005 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.23 Mb ( 410, 196) NL pseudopotentials 1.28 Mb ( 205, 408) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2289) G-vector shells 0.01 Mb ( 1122) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.90 Mb ( 410, 784) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 2.44 Mb ( 408, 2, 196) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 163.98558, renormalised to 164.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 9.8 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 36.9 secs total energy = -2019.33003114 Ry Harris-Foulkes estimate = -2030.75663888 Ry estimated scf accuracy < 13.51653660 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-03, avg # of iterations = 5.0 total cpu time spent up to now is 70.9 secs total energy = -2023.05218273 Ry Harris-Foulkes estimate = -2060.63034570 Ry estimated scf accuracy < 129.56370479 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-03, avg # of iterations = 3.2 total cpu time spent up to now is 97.7 secs total energy = -2028.33865113 Ry Harris-Foulkes estimate = -2031.43510255 Ry estimated scf accuracy < 21.57122663 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-03, avg # of iterations = 1.4 total cpu time spent up to now is 113.3 secs total energy = -2027.32850123 Ry Harris-Foulkes estimate = -2029.15144688 Ry estimated scf accuracy < 9.01699032 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-03, avg # of iterations = 4.1 total cpu time spent up to now is 135.7 secs total energy = -2028.21563726 Ry Harris-Foulkes estimate = -2030.14928973 Ry estimated scf accuracy < 15.68974919 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-03, avg # of iterations = 1.8 total cpu time spent up to now is 152.5 secs total energy = -2029.02053883 Ry Harris-Foulkes estimate = -2029.05398628 Ry estimated scf accuracy < 1.16833484 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-04, avg # of iterations = 5.6 total cpu time spent up to now is 179.2 secs total energy = -2029.17642037 Ry Harris-Foulkes estimate = -2029.33175532 Ry estimated scf accuracy < 1.73928779 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-04, avg # of iterations = 1.5 total cpu time spent up to now is 195.4 secs total energy = -2029.24240307 Ry Harris-Foulkes estimate = -2029.32711513 Ry estimated scf accuracy < 0.89141246 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-04, avg # of iterations = 1.1 total cpu time spent up to now is 211.0 secs total energy = -2029.25880938 Ry Harris-Foulkes estimate = -2029.27360035 Ry estimated scf accuracy < 0.13212447 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-05, avg # of iterations = 2.6 total cpu time spent up to now is 228.2 secs total energy = -2029.27591109 Ry Harris-Foulkes estimate = -2029.26816956 Ry estimated scf accuracy < 0.11927426 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-05, avg # of iterations = 1.1 total cpu time spent up to now is 243.1 secs total energy = -2029.27163362 Ry Harris-Foulkes estimate = -2029.28056691 Ry estimated scf accuracy < 0.42604857 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-05, avg # of iterations = 1.0 total cpu time spent up to now is 258.4 secs total energy = -2029.26670292 Ry Harris-Foulkes estimate = -2029.27332893 Ry estimated scf accuracy < 0.23098852 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-05, avg # of iterations = 1.0 total cpu time spent up to now is 272.9 secs total energy = -2029.26522198 Ry Harris-Foulkes estimate = -2029.26791912 Ry estimated scf accuracy < 0.12499441 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-05, avg # of iterations = 1.0 total cpu time spent up to now is 289.9 secs total energy = -2029.26136840 Ry Harris-Foulkes estimate = -2029.26579974 Ry estimated scf accuracy < 0.08074540 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-05, avg # of iterations = 1.0 total cpu time spent up to now is 305.3 secs total energy = -2029.26078175 Ry Harris-Foulkes estimate = -2029.26282964 Ry estimated scf accuracy < 0.01894234 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-05, avg # of iterations = 5.4 total cpu time spent up to now is 329.4 secs total energy = -2029.26390308 Ry Harris-Foulkes estimate = -2029.26406616 Ry estimated scf accuracy < 0.00566256 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-06, avg # of iterations = 2.4 total cpu time spent up to now is 349.7 secs total energy = -2029.26413743 Ry Harris-Foulkes estimate = -2029.26401076 Ry estimated scf accuracy < 0.00499596 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-06, avg # of iterations = 1.3 total cpu time spent up to now is 366.0 secs total energy = -2029.26343903 Ry Harris-Foulkes estimate = -2029.26416995 Ry estimated scf accuracy < 0.00577177 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-06, avg # of iterations = 1.0 total cpu time spent up to now is 382.2 secs total energy = -2029.26332274 Ry Harris-Foulkes estimate = -2029.26354061 Ry estimated scf accuracy < 0.00259966 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-06, avg # of iterations = 3.8 total cpu time spent up to now is 402.0 secs total energy = -2029.26351681 Ry Harris-Foulkes estimate = -2029.26350242 Ry estimated scf accuracy < 0.00034469 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 3.9 total cpu time spent up to now is 422.2 secs total energy = -2029.26353679 Ry Harris-Foulkes estimate = -2029.26355062 Ry estimated scf accuracy < 0.00030056 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-07, avg # of iterations = 1.0 total cpu time spent up to now is 437.7 secs total energy = -2029.26351224 Ry Harris-Foulkes estimate = -2029.26353996 Ry estimated scf accuracy < 0.00021718 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 3.8 total cpu time spent up to now is 457.0 secs total energy = -2029.26351273 Ry Harris-Foulkes estimate = -2029.26352222 Ry estimated scf accuracy < 0.00005323 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-08, avg # of iterations = 4.7 total cpu time spent up to now is 482.7 secs total energy = -2029.26353045 Ry Harris-Foulkes estimate = -2029.26353264 Ry estimated scf accuracy < 0.00002279 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-08, avg # of iterations = 1.0 total cpu time spent up to now is 496.8 secs total energy = -2029.26352851 Ry Harris-Foulkes estimate = -2029.26353071 Ry estimated scf accuracy < 0.00001265 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-09, avg # of iterations = 4.9 total cpu time spent up to now is 516.9 secs total energy = -2029.26353011 Ry Harris-Foulkes estimate = -2029.26353011 Ry estimated scf accuracy < 0.00000006 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-11, avg # of iterations = 6.1 total cpu time spent up to now is 550.5 secs total energy = -2029.26353047 Ry Harris-Foulkes estimate = -2029.26353054 Ry estimated scf accuracy < 0.00000122 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-11, avg # of iterations = 1.0 total cpu time spent up to now is 566.3 secs total energy = -2029.26353031 Ry Harris-Foulkes estimate = -2029.26353047 Ry estimated scf accuracy < 0.00000095 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-11, avg # of iterations = 5.0 total cpu time spent up to now is 596.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14619 PWs) bands (ev): -64.1622 -64.1622 -64.1557 -64.1557 -63.9632 -63.9632 -63.9554 -63.9554 -63.8817 -63.8817 -63.8817 -63.8817 -63.8774 -63.8774 -63.8774 -63.8774 -34.3905 -34.3905 -34.3814 -34.3814 -34.1784 -34.1784 -34.1734 -34.1734 -33.9370 -33.9370 -33.9093 -33.9093 -33.8207 -33.8207 -33.8165 -33.8165 -33.3382 -33.3382 -33.3229 -33.3229 -33.3218 -33.3218 -33.3072 -33.3072 -32.8178 -32.8178 -32.7908 -32.7908 -32.7164 -32.7164 -32.6991 -32.6991 -32.6743 -32.6743 -32.6146 -32.6146 -32.4881 -32.4881 -32.4876 -32.4876 -32.4526 -32.4526 -32.4351 -32.4351 -32.4345 -32.4345 -32.4227 -32.4227 -32.3759 -32.3759 -32.3652 -32.3652 -32.0942 -32.0942 -32.0643 -32.0643 -12.7597 -12.7597 -12.7248 -12.7248 -12.6760 -12.6760 -12.5993 -12.5993 -12.3113 -12.3113 -12.2417 -12.2417 -12.2375 -12.2375 -12.2046 -12.2046 -12.1747 -12.1747 -12.1337 -12.1337 -12.0274 -12.0274 -11.9872 -11.9872 8.3327 8.3327 9.6978 9.6978 9.8271 9.8271 10.5291 10.5291 10.9807 10.9807 11.3936 11.3936 11.3971 11.3971 11.5522 11.5522 11.5632 11.5632 11.8582 11.8582 11.8697 11.8697 11.9645 11.9645 12.0101 12.0101 12.0131 12.0131 12.2551 12.2551 12.2610 12.2610 12.3107 12.3107 12.3411 12.3411 12.7083 12.7083 12.7338 12.7338 12.8385 12.8385 12.8434 12.8434 13.2495 13.2495 13.3834 13.3834 13.4160 13.4160 13.5786 13.5786 14.1116 14.1116 14.1404 14.1404 14.3326 14.3326 14.3416 14.3416 14.5543 14.5543 14.5839 14.5839 14.5848 14.5848 14.5991 14.5991 14.7587 14.7587 14.7618 14.7618 14.8865 14.8865 14.9369 14.9369 15.0539 15.0539 15.2276 15.2276 15.2568 15.2568 15.4271 15.4271 15.4503 15.4503 16.3485 16.3485 16.3521 16.3521 16.5339 16.5339 16.5675 16.5675 16.6014 16.6014 16.7384 16.7384 16.7556 16.7556 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 0.9999 0.9999 0.9998 0.9998 0.0009 0.0009 0.0001 0.0001 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 0.0000 0.0000 k = 0.0000 0.0000 0.2047 ( 14720 PWs) bands (ev): -64.1634 -64.1634 -64.1620 -64.1620 -63.9632 -63.9632 -63.9630 -63.9630 -63.8827 -63.8827 -63.8827 -63.8827 -63.8818 -63.8818 -63.8818 -63.8818 -34.3895 -34.3895 -34.3850 -34.3850 -34.1748 -34.1748 -34.1725 -34.1725 -33.9313 -33.9313 -33.9174 -33.9174 -33.8197 -33.8197 -33.8176 -33.8176 -33.3370 -33.3370 -33.3317 -33.3317 -33.3135 -33.3135 -33.3085 -33.3085 -32.8120 -32.8120 -32.7987 -32.7987 -32.7113 -32.7113 -32.7028 -32.7028 -32.6624 -32.6624 -32.6336 -32.6336 -32.4786 -32.4786 -32.4700 -32.4700 -32.4611 -32.4611 -32.4443 -32.4443 -32.4317 -32.4317 -32.4277 -32.4277 -32.3735 -32.3735 -32.3681 -32.3681 -32.0865 -32.0865 -32.0717 -32.0717 -12.7542 -12.7542 -12.7388 -12.7388 -12.6527 -12.6527 -12.6165 -12.6165 -12.2945 -12.2945 -12.2593 -12.2593 -12.2336 -12.2336 -12.2153 -12.2153 -12.1601 -12.1601 -12.1412 -12.1412 -12.0160 -12.0160 -11.9961 -11.9961 8.6049 8.6049 9.2991 9.2991 9.8778 9.8778 10.0595 10.0595 11.3854 11.3854 11.3917 11.3917 11.4443 11.4443 11.4624 11.4624 11.4717 11.4717 11.8413 11.8413 11.9827 11.9827 11.9902 11.9902 12.0730 12.0730 12.0770 12.0770 12.2863 12.2863 12.2968 12.2968 12.4005 12.4005 12.4821 12.4821 12.5004 12.5004 12.7571 12.7571 12.9970 12.9970 13.0076 13.0076 13.2237 13.2237 13.2408 13.2408 13.2596 13.2596 13.3181 13.3181 14.1544 14.1544 14.1568 14.1568 14.2343 14.2343 14.2492 14.2492 14.4985 14.4985 14.5133 14.5133 14.7649 14.7649 14.7721 14.7721 14.7915 14.7915 14.8116 14.8116 14.8845 14.8845 14.9175 14.9175 15.0278 15.0278 15.0566 15.0566 15.3615 15.3615 15.6254 15.6254 15.6583 15.6583 16.1671 16.1671 16.2969 16.2969 16.3130 16.3130 16.3382 16.3382 16.3517 16.3517 16.8468 16.8468 16.8497 16.8497 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 0.0490 0.0490 0.0171 0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14637 PWs) bands (ev): -64.1634 -64.1634 -64.1562 -64.1562 -63.9588 -63.9588 -63.9517 -63.9517 -63.8847 -63.8847 -63.8826 -63.8826 -63.8816 -63.8816 -63.8800 -63.8800 -34.3742 -34.3742 -34.3653 -34.3653 -34.1793 -34.1793 -34.1700 -34.1700 -33.9386 -33.9386 -33.9221 -33.9221 -33.8145 -33.8145 -33.8065 -33.8065 -33.3554 -33.3554 -33.3429 -33.3429 -33.3228 -33.3228 -33.3104 -33.3104 -32.8200 -32.8200 -32.7953 -32.7953 -32.7031 -32.7031 -32.6975 -32.6975 -32.6676 -32.6676 -32.6145 -32.6145 -32.5035 -32.5035 -32.4924 -32.4924 -32.4568 -32.4568 -32.4301 -32.4301 -32.4202 -32.4202 -32.4186 -32.4186 -32.3784 -32.3784 -32.3739 -32.3739 -32.0915 -32.0915 -32.0688 -32.0688 -12.7555 -12.7555 -12.7215 -12.7215 -12.6807 -12.6807 -12.6112 -12.6112 -12.3073 -12.3073 -12.2458 -12.2458 -12.2312 -12.2312 -12.2247 -12.2247 -12.1485 -12.1485 -12.1241 -12.1241 -12.0334 -12.0334 -11.9934 -11.9934 8.5722 8.5722 9.8653 9.8653 9.9794 9.9794 10.6083 10.6083 11.0488 11.0488 11.4565 11.4565 11.5254 11.5254 11.5729 11.5729 11.6998 11.6998 11.7342 11.7342 11.9457 11.9457 11.9516 11.9516 12.0943 12.0943 12.1546 12.1546 12.2428 12.2428 12.2508 12.2508 12.3429 12.3429 12.3988 12.3988 12.7234 12.7234 12.7439 12.7439 12.8319 12.8319 12.8699 12.8699 12.8831 12.8831 13.4506 13.4506 13.4867 13.4867 13.5654 13.5654 13.9098 13.9098 13.9576 13.9576 14.2771 14.2771 14.3104 14.3104 14.3481 14.3481 14.3830 14.3830 14.4063 14.4063 14.6054 14.6054 14.7000 14.7000 14.7898 14.7898 14.8225 14.8225 14.9970 14.9970 15.0514 15.0514 15.1352 15.1352 15.1638 15.1638 15.2774 15.2774 15.3844 15.3844 15.8902 15.8902 16.2023 16.2023 16.4608 16.4608 16.4796 16.4796 16.4918 16.4918 16.6181 16.6181 16.8502 16.8502 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 0.9997 0.9997 0.9960 0.9960 0.9784 0.9784 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2047 ( 14673 PWs) bands (ev): -64.1628 -64.1628 -64.1591 -64.1591 -63.9594 -63.9594 -63.9550 -63.9550 -63.8856 -63.8856 -63.8842 -63.8842 -63.8821 -63.8821 -63.8803 -63.8803 -34.3730 -34.3730 -34.3686 -34.3686 -34.1751 -34.1751 -34.1706 -34.1706 -33.9353 -33.9353 -33.9270 -33.9270 -33.8126 -33.8126 -33.8086 -33.8086 -33.3535 -33.3535 -33.3477 -33.3477 -33.3183 -33.3183 -33.3126 -33.3126 -32.8143 -32.8143 -32.8020 -32.8020 -32.7015 -32.7015 -32.6987 -32.6987 -32.6561 -32.6561 -32.6302 -32.6302 -32.4977 -32.4977 -32.4913 -32.4913 -32.4521 -32.4521 -32.4386 -32.4386 -32.4195 -32.4195 -32.4173 -32.4173 -32.3775 -32.3775 -32.3752 -32.3752 -32.0858 -32.0858 -32.0745 -32.0745 -12.7502 -12.7502 -12.7353 -12.7353 -12.6587 -12.6587 -12.6262 -12.6262 -12.2941 -12.2941 -12.2643 -12.2643 -12.2306 -12.2306 -12.2196 -12.2196 -12.1436 -12.1436 -12.1307 -12.1307 -12.0218 -12.0218 -12.0021 -12.0021 8.8314 8.8314 9.4882 9.4882 10.0283 10.0283 10.1953 10.1953 11.3723 11.3723 11.4834 11.4834 11.5057 11.5057 11.5332 11.5332 11.6069 11.6069 11.7592 11.7592 11.9484 11.9484 12.0150 12.0150 12.0819 12.0819 12.1872 12.1872 12.2999 12.2999 12.3281 12.3281 12.4359 12.4359 12.4975 12.4975 12.5978 12.5978 12.7693 12.7693 12.9659 12.9659 13.0483 13.0483 13.0797 13.0797 13.2497 13.2497 13.2788 13.2788 13.3769 13.3769 13.9857 13.9857 13.9932 13.9932 14.0991 14.0991 14.1846 14.1846 14.4859 14.4859 14.4976 14.4976 14.6081 14.6081 14.6877 14.6877 14.7280 14.7280 14.7514 14.7514 14.7755 14.7755 14.7959 14.7959 14.9323 14.9323 15.0791 15.0791 15.3657 15.3657 15.4343 15.4343 15.4799 15.4799 15.7414 15.7414 15.8658 15.8658 16.0645 16.0645 16.5673 16.5673 16.6196 16.6196 16.7389 16.7389 16.8357 16.8357 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 0.1156 0.1156 0.0521 0.0521 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14640 PWs) bands (ev): -64.1617 -64.1617 -64.1573 -64.1573 -63.9491 -63.9491 -63.9457 -63.9457 -63.8961 -63.8961 -63.8908 -63.8908 -63.8802 -63.8802 -63.8795 -63.8795 -34.3393 -34.3393 -34.3302 -34.3302 -34.1817 -34.1817 -34.1631 -34.1631 -33.9477 -33.9477 -33.9414 -33.9414 -33.8010 -33.8010 -33.7895 -33.7895 -33.3893 -33.3893 -33.3809 -33.3809 -33.3291 -33.3291 -33.3189 -33.3189 -32.8261 -32.8261 -32.8015 -32.8015 -32.6875 -32.6875 -32.6739 -32.6739 -32.6531 -32.6531 -32.6133 -32.6133 -32.5307 -32.5307 -32.5126 -32.5126 -32.4549 -32.4549 -32.4440 -32.4440 -32.4043 -32.4043 -32.4015 -32.4015 -32.3883 -32.3883 -32.3726 -32.3726 -32.0872 -32.0872 -32.0779 -32.0779 -12.7449 -12.7449 -12.7131 -12.7131 -12.6910 -12.6910 -12.6374 -12.6374 -12.3040 -12.3040 -12.2532 -12.2532 -12.2432 -12.2432 -12.2134 -12.2134 -12.1230 -12.1230 -12.0969 -12.0969 -12.0462 -12.0462 -12.0094 -12.0094 9.2043 9.2043 10.2483 10.2483 10.3776 10.3776 10.7352 10.7352 11.1196 11.1196 11.5326 11.5326 11.6161 11.6161 11.6736 11.6736 11.7641 11.7641 11.8512 11.8512 11.9902 11.9902 12.0192 12.0192 12.2153 12.2153 12.2719 12.2719 12.3463 12.3463 12.4076 12.4076 12.4590 12.4590 12.4614 12.4614 12.6671 12.6671 12.7118 12.7118 12.8279 12.8279 12.8404 12.8404 12.9540 12.9540 13.4051 13.4051 13.4610 13.4610 13.4972 13.4972 13.5349 13.5349 13.6784 13.6784 13.8085 13.8085 13.9327 13.9327 14.0125 14.0125 14.0374 14.0374 14.3480 14.3480 14.3561 14.3561 14.5804 14.5804 14.5937 14.5937 14.6166 14.6166 14.7120 14.7120 14.8055 14.8055 15.0856 15.0856 15.1038 15.1038 15.2068 15.2068 15.2282 15.2282 15.5193 15.5193 15.6599 15.6599 16.1477 16.1477 16.5498 16.5498 16.5932 16.5932 16.6999 16.6999 16.7645 16.7645 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 0.9997 0.9997 0.9994 0.9994 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 0.3849 0.2047 ( 14646 PWs) bands (ev): -64.1615 -64.1615 -64.1582 -64.1582 -63.9486 -63.9486 -63.9463 -63.9463 -63.8949 -63.8949 -63.8917 -63.8917 -63.8811 -63.8811 -63.8797 -63.8797 -34.3374 -34.3374 -34.3330 -34.3330 -34.1764 -34.1764 -34.1671 -34.1671 -33.9464 -33.9464 -33.9432 -33.9432 -33.7980 -33.7980 -33.7923 -33.7923 -33.3875 -33.3875 -33.3833 -33.3833 -33.3264 -33.3264 -33.3213 -33.3213 -32.8199 -32.8199 -32.8075 -32.8075 -32.6847 -32.6847 -32.6780 -32.6780 -32.6439 -32.6439 -32.6243 -32.6243 -32.5258 -32.5258 -32.5170 -32.5170 -32.4520 -32.4520 -32.4464 -32.4464 -32.4006 -32.4006 -32.3981 -32.3981 -32.3878 -32.3878 -32.3781 -32.3781 -32.0849 -32.0849 -32.0803 -32.0803 -12.7400 -12.7400 -12.7266 -12.7266 -12.6722 -12.6722 -12.6479 -12.6479 -12.2964 -12.2964 -12.2755 -12.2755 -12.2263 -12.2263 -12.2143 -12.2143 -12.1189 -12.1189 -12.1055 -12.1055 -12.0349 -12.0349 -12.0171 -12.0171 9.4151 9.4151 9.9432 9.9432 10.4034 10.4034 10.5113 10.5113 11.3743 11.3743 11.5148 11.5148 11.5316 11.5316 11.5943 11.5943 11.8590 11.8590 11.8855 11.8855 11.9642 11.9642 11.9712 11.9712 12.2261 12.2261 12.3341 12.3341 12.3444 12.3444 12.3760 12.3760 12.4984 12.4984 12.5853 12.5853 12.6213 12.6213 12.6463 12.6463 12.8781 12.8781 12.9849 12.9849 13.0861 13.0861 13.2734 13.2734 13.3864 13.3864 13.4711 13.4711 13.5816 13.5816 13.7173 13.7173 13.7486 13.7486 13.8459 13.8459 14.1658 14.1658 14.3046 14.3046 14.3948 14.3948 14.4470 14.4470 14.5121 14.5121 14.5369 14.5369 14.6708 14.6708 14.6890 14.6890 14.8179 14.8179 14.9465 14.9465 14.9597 14.9597 15.0730 15.0730 15.2450 15.2450 15.4128 15.4128 15.4872 15.4872 15.8177 15.8177 16.6222 16.6222 16.6710 16.6710 16.9062 16.9062 16.9824 16.9824 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 0.9906 0.9906 0.6946 0.6946 0.0187 0.0187 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14618 PWs) bands (ev): -64.1602 -64.1602 -64.1566 -64.1566 -63.9415 -63.9415 -63.9383 -63.9383 -63.8996 -63.8996 -63.8980 -63.8980 -63.8806 -63.8806 -63.8799 -63.8799 -34.3204 -34.3204 -34.3106 -34.3106 -34.1836 -34.1836 -34.1595 -34.1595 -33.9582 -33.9582 -33.9459 -33.9459 -33.7934 -33.7934 -33.7817 -33.7817 -33.4058 -33.4058 -33.4019 -33.4019 -33.3321 -33.3321 -33.3237 -33.3237 -32.8296 -32.8296 -32.8038 -32.8038 -32.6785 -32.6785 -32.6572 -32.6572 -32.6449 -32.6449 -32.6112 -32.6112 -32.5457 -32.5457 -32.5260 -32.5260 -32.4659 -32.4659 -32.4401 -32.4401 -32.4081 -32.4081 -32.3960 -32.3960 -32.3906 -32.3906 -32.3622 -32.3622 -32.0875 -32.0875 -32.0805 -32.0805 -12.7366 -12.7366 -12.7114 -12.7114 -12.6924 -12.6924 -12.6543 -12.6543 -12.3045 -12.3045 -12.2538 -12.2538 -12.2503 -12.2503 -12.2046 -12.2046 -12.1140 -12.1140 -12.0773 -12.0773 -12.0537 -12.0537 -12.0219 -12.0219 9.7167 9.7167 10.5135 10.5135 10.6420 10.6420 10.7795 10.7795 11.0297 11.0297 11.3248 11.3248 11.4693 11.4693 11.6475 11.6475 12.0074 12.0074 12.0488 12.0488 12.0863 12.0863 12.0954 12.0954 12.1765 12.1765 12.3721 12.3721 12.4242 12.4242 12.4759 12.4759 12.4994 12.4994 12.5682 12.5682 12.6424 12.6424 12.7557 12.7557 12.9944 12.9944 13.0099 13.0099 13.0563 13.0563 13.1544 13.1544 13.1891 13.1891 13.3186 13.3186 13.4017 13.4017 13.5470 13.5470 13.6708 13.6708 13.7628 13.7628 13.8459 13.8459 13.9021 13.9021 14.2078 14.2078 14.2117 14.2117 14.2769 14.2769 14.5390 14.5390 14.5479 14.5479 14.6095 14.6095 14.6738 14.6738 14.9039 14.9039 14.9360 14.9360 14.9607 14.9607 15.2959 15.2959 15.4147 15.4147 15.6726 15.6726 16.1717 16.1717 16.5167 16.5167 16.7434 16.7434 16.7657 16.7657 17.0505 17.0505 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 0.0026 0.0026 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2047 ( 14612 PWs) bands (ev): -64.1599 -64.1599 -64.1571 -64.1571 -63.9403 -63.9403 -63.9403 -63.9403 -63.8991 -63.8991 -63.8964 -63.8964 -63.8801 -63.8801 -63.8798 -63.8798 -34.3180 -34.3180 -34.3131 -34.3131 -34.1778 -34.1778 -34.1657 -34.1657 -33.9551 -33.9551 -33.9489 -33.9489 -33.7903 -33.7903 -33.7845 -33.7845 -33.4048 -33.4048 -33.4028 -33.4028 -33.3301 -33.3301 -33.3258 -33.3258 -32.8228 -32.8228 -32.8099 -32.8099 -32.6742 -32.6742 -32.6636 -32.6636 -32.6376 -32.6376 -32.6209 -32.6209 -32.5404 -32.5404 -32.5310 -32.5310 -32.4588 -32.4588 -32.4463 -32.4463 -32.4004 -32.4004 -32.3932 -32.3932 -32.3893 -32.3893 -32.3712 -32.3712 -32.0856 -32.0856 -32.0822 -32.0822 -12.7323 -12.7323 -12.7213 -12.7213 -12.6792 -12.6792 -12.6617 -12.6617 -12.2988 -12.2988 -12.2804 -12.2804 -12.2252 -12.2252 -12.2086 -12.2086 -12.1072 -12.1072 -12.0892 -12.0892 -12.0428 -12.0428 -12.0280 -12.0280 9.8602 9.8602 10.2260 10.2260 10.6626 10.6626 10.7171 10.7171 11.2572 11.2572 11.4591 11.4591 11.4876 11.4876 11.7443 11.7443 11.7948 11.7948 11.9063 11.9063 12.1470 12.1470 12.1970 12.1970 12.2175 12.2175 12.2643 12.2643 12.4030 12.4030 12.4337 12.4337 12.4550 12.4550 12.5453 12.5453 12.6957 12.6957 12.7555 12.7555 12.7984 12.7984 12.9455 12.9455 13.0007 13.0007 13.0441 13.0441 13.2836 13.2836 13.4530 13.4530 13.4568 13.4568 13.5894 13.5894 13.7461 13.7461 13.7554 13.7554 14.0893 14.0893 14.2187 14.2187 14.2679 14.2679 14.2774 14.2774 14.2960 14.2960 14.4575 14.4575 14.4934 14.4934 14.6655 14.6655 14.6991 14.6991 14.7098 14.7098 14.8074 14.8074 14.8702 14.8702 15.2422 15.2422 15.3715 15.3715 15.4745 15.4745 15.8301 15.8301 16.6789 16.6789 16.9329 16.9329 17.0220 17.0220 17.0463 17.0463 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 0.5133 0.5133 0.0698 0.0698 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14639 PWs) bands (ev): -64.1626 -64.1626 -64.1565 -64.1565 -63.9524 -63.9524 -63.9472 -63.9472 -63.8916 -63.8916 -63.8884 -63.8884 -63.8820 -63.8820 -63.8795 -63.8795 -34.3496 -34.3496 -34.3380 -34.3380 -34.1798 -34.1798 -34.1660 -34.1660 -33.9435 -33.9435 -33.9377 -33.9377 -33.8147 -33.8147 -33.7841 -33.7841 -33.3804 -33.3804 -33.3703 -33.3703 -33.3299 -33.3299 -33.3157 -33.3157 -32.8244 -32.8244 -32.8005 -32.8005 -32.6939 -32.6939 -32.6774 -32.6774 -32.6569 -32.6569 -32.6136 -32.6136 -32.5234 -32.5234 -32.5093 -32.5093 -32.4511 -32.4511 -32.4414 -32.4414 -32.4186 -32.4186 -32.3947 -32.3947 -32.3838 -32.3838 -32.3774 -32.3774 -32.0879 -32.0879 -32.0759 -32.0759 -12.7480 -12.7480 -12.7156 -12.7156 -12.6882 -12.6882 -12.6302 -12.6302 -12.3054 -12.3054 -12.2536 -12.2536 -12.2390 -12.2390 -12.2139 -12.2139 -12.1275 -12.1275 -12.1082 -12.1082 -12.0419 -12.0419 -12.0045 -12.0045 9.0127 9.0127 10.1586 10.1586 10.2560 10.2560 10.7091 10.7091 11.1283 11.1283 11.5638 11.5638 11.5965 11.5965 11.7006 11.7006 11.7742 11.7742 11.7808 11.7808 11.8135 11.8135 11.9209 11.9209 12.2521 12.2521 12.2674 12.2674 12.3041 12.3041 12.4082 12.4082 12.4531 12.4531 12.5275 12.5275 12.6155 12.6155 12.6657 12.6657 12.8013 12.8013 12.8366 12.8366 12.9836 12.9836 13.3630 13.3630 13.5083 13.5083 13.5215 13.5215 13.6214 13.6214 13.8379 13.8379 13.9148 13.9148 14.0237 14.0237 14.0495 14.0495 14.1674 14.1674 14.1918 14.1918 14.3524 14.3524 14.6547 14.6547 14.6864 14.6864 14.7830 14.7830 14.8317 14.8317 14.9192 14.9192 15.1056 15.1056 15.2912 15.2912 15.3164 15.3164 15.3192 15.3192 15.6866 15.6866 15.8020 15.8020 16.0977 16.0977 16.1670 16.1670 16.2763 16.2763 16.6225 16.6225 16.7893 16.7893 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2047 ( 14627 PWs) bands (ev): -64.1607 -64.1607 -64.1579 -64.1579 -63.9506 -63.9506 -63.9477 -63.9477 -63.8908 -63.8908 -63.8889 -63.8889 -63.8813 -63.8813 -63.8790 -63.8790 -34.3489 -34.3489 -34.3399 -34.3399 -34.1754 -34.1754 -34.1683 -34.1683 -33.9433 -33.9433 -33.9388 -33.9388 -33.8141 -33.8141 -33.7847 -33.7847 -33.3784 -33.3784 -33.3733 -33.3733 -33.3277 -33.3277 -33.3171 -33.3171 -32.8188 -32.8188 -32.8059 -32.8059 -32.6943 -32.6943 -32.6778 -32.6778 -32.6472 -32.6472 -32.6253 -32.6253 -32.5202 -32.5202 -32.5109 -32.5109 -32.4499 -32.4499 -32.4422 -32.4422 -32.4172 -32.4172 -32.3943 -32.3943 -32.3828 -32.3828 -32.3791 -32.3791 -32.0850 -32.0850 -32.0789 -32.0789 -12.7430 -12.7430 -12.7291 -12.7291 -12.6686 -12.6686 -12.6419 -12.6419 -12.2997 -12.2997 -12.2662 -12.2662 -12.2362 -12.2362 -12.2081 -12.2081 -12.1251 -12.1251 -12.1146 -12.1146 -12.0313 -12.0313 -12.0122 -12.0122 9.2420 9.2420 9.8210 9.8210 10.2996 10.2996 10.4248 10.4248 11.3882 11.3882 11.5411 11.5411 11.5511 11.5511 11.6284 11.6284 11.7564 11.7564 11.8270 11.8270 11.8809 11.8809 11.9292 11.9292 12.2489 12.2489 12.2554 12.2554 12.3325 12.3325 12.4361 12.4361 12.4489 12.4489 12.5301 12.5301 12.6852 12.6852 12.7402 12.7402 12.8688 12.8688 13.0269 13.0269 13.1085 13.1085 13.2089 13.2089 13.3890 13.3890 13.4021 13.4021 13.6569 13.6569 13.8345 13.8345 13.8953 13.8953 13.9605 13.9605 14.1928 14.1928 14.3334 14.3334 14.4377 14.4377 14.4446 14.4446 14.5233 14.5233 14.6485 14.6485 14.7402 14.7402 14.7546 14.7546 14.9582 14.9582 14.9731 14.9731 15.1626 15.1626 15.2608 15.2608 15.4481 15.4481 15.4959 15.4959 15.6033 15.6033 15.8949 15.8949 16.1529 16.1529 16.2311 16.2311 16.7941 16.7941 16.9793 16.9793 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 0.9999 0.9999 0.8188 0.8188 0.7308 0.7308 0.0083 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14615 PWs) bands (ev): -64.1597 -64.1597 -64.1572 -64.1572 -63.9411 -63.9411 -63.9392 -63.9392 -63.8997 -63.8997 -63.8974 -63.8974 -63.8804 -63.8804 -63.8789 -63.8789 -34.3250 -34.3250 -34.3055 -34.3055 -34.1800 -34.1800 -34.1631 -34.1631 -33.9558 -33.9558 -33.9464 -33.9464 -33.8196 -33.8196 -33.7575 -33.7575 -33.4078 -33.4078 -33.3979 -33.3979 -33.3364 -33.3364 -33.3223 -33.3223 -32.8292 -32.8292 -32.8048 -32.8048 -32.6828 -32.6828 -32.6476 -32.6476 -32.6445 -32.6445 -32.6098 -32.6098 -32.5494 -32.5494 -32.5289 -32.5289 -32.4581 -32.4581 -32.4480 -32.4480 -32.4183 -32.4183 -32.3981 -32.3981 -32.3750 -32.3750 -32.3647 -32.3647 -32.0860 -32.0860 -32.0821 -32.0821 -12.7365 -12.7365 -12.7135 -12.7135 -12.6909 -12.6909 -12.6538 -12.6538 -12.3085 -12.3085 -12.2610 -12.2610 -12.2433 -12.2433 -12.1935 -12.1935 -12.1168 -12.1168 -12.0905 -12.0905 -12.0461 -12.0461 -12.0203 -12.0203 9.6693 9.6693 10.5426 10.5426 10.6624 10.6624 10.7936 10.7936 11.1279 11.1279 11.3755 11.3755 11.5465 11.5465 11.6947 11.6947 11.8024 11.8024 11.9058 11.9058 11.9226 11.9226 12.0534 12.0534 12.1590 12.1590 12.3645 12.3645 12.3896 12.3896 12.4964 12.4964 12.5775 12.5775 12.6980 12.6980 12.7238 12.7238 12.7515 12.7515 12.8338 12.8338 12.8396 12.8396 13.1357 13.1357 13.1515 13.1515 13.2733 13.2733 13.3027 13.3027 13.5740 13.5740 13.6488 13.6488 13.7302 13.7302 13.7769 13.7769 13.8496 13.8496 13.9251 13.9251 14.0290 14.0290 14.0930 14.0930 14.3997 14.3997 14.4386 14.4386 14.6140 14.6140 14.7426 14.7426 14.9646 14.9646 14.9927 14.9927 15.1244 15.1244 15.2158 15.2158 15.2882 15.2882 15.3600 15.3600 15.5831 15.5831 15.9064 15.9064 16.0062 16.0062 16.2963 16.2963 16.3151 16.3151 16.9094 16.9094 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2047 ( 14616 PWs) bands (ev): -64.1592 -64.1592 -64.1580 -64.1580 -63.9411 -63.9411 -63.9402 -63.9402 -63.8990 -63.8990 -63.8971 -63.8971 -63.8798 -63.8798 -63.8796 -63.8796 -34.3246 -34.3246 -34.3061 -34.3061 -34.1760 -34.1760 -34.1669 -34.1669 -33.9543 -33.9543 -33.9480 -33.9480 -33.8194 -33.8194 -33.7575 -33.7575 -33.4074 -33.4074 -33.3983 -33.3983 -33.3358 -33.3358 -33.3230 -33.3230 -32.8242 -32.8242 -32.8088 -32.8088 -32.6839 -32.6839 -32.6490 -32.6490 -32.6393 -32.6393 -32.6169 -32.6169 -32.5475 -32.5475 -32.5302 -32.5302 -32.4532 -32.4532 -32.4485 -32.4485 -32.4185 -32.4185 -32.3958 -32.3958 -32.3754 -32.3754 -32.3677 -32.3677 -32.0851 -32.0851 -32.0831 -32.0831 -12.7326 -12.7326 -12.7218 -12.7218 -12.6793 -12.6793 -12.6607 -12.6607 -12.3096 -12.3096 -12.2681 -12.2681 -12.2362 -12.2362 -12.1925 -12.1925 -12.1120 -12.1120 -12.0954 -12.0954 -12.0429 -12.0429 -12.0236 -12.0236 9.8313 9.8313 10.2489 10.2489 10.6663 10.6663 10.7067 10.7067 11.3746 11.3746 11.4815 11.4815 11.5513 11.5513 11.6838 11.6838 11.7934 11.7934 11.9111 11.9111 11.9632 11.9632 11.9955 11.9955 12.1443 12.1443 12.3327 12.3327 12.4400 12.4400 12.4527 12.4527 12.4941 12.4941 12.5557 12.5557 12.7020 12.7020 12.7592 12.7592 12.7931 12.7931 12.8106 12.8106 13.0385 13.0385 13.0715 13.0715 13.3579 13.3579 13.4246 13.4246 13.5797 13.5797 13.6999 13.6999 13.7324 13.7324 13.8287 13.8287 14.0325 14.0325 14.0724 14.0724 14.1710 14.1710 14.3147 14.3147 14.3258 14.3258 14.4701 14.4701 14.6639 14.6639 14.7165 14.7165 14.8060 14.8060 14.9145 14.9145 14.9853 14.9853 15.0576 15.0576 15.2233 15.2233 15.3377 15.3377 15.4600 15.4600 15.7704 15.7704 16.0231 16.0231 16.1446 16.1446 16.4606 16.4606 16.8453 16.8453 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14634 PWs) bands (ev): -64.1595 -64.1595 -64.1587 -64.1587 -63.9378 -63.9378 -63.9377 -63.9377 -63.9039 -63.9039 -63.9034 -63.9034 -63.8785 -63.8785 -63.8785 -63.8785 -34.3189 -34.3189 -34.2904 -34.2904 -34.1745 -34.1745 -34.1681 -34.1681 -33.9576 -33.9576 -33.9506 -33.9506 -33.8332 -33.8332 -33.7378 -33.7378 -33.4212 -33.4212 -33.4026 -33.4026 -33.3411 -33.3411 -33.3246 -33.3246 -32.8305 -32.8305 -32.8068 -32.8068 -32.6795 -32.6795 -32.6432 -32.6432 -32.6251 -32.6251 -32.5982 -32.5982 -32.5736 -32.5736 -32.5376 -32.5376 -32.4589 -32.4589 -32.4528 -32.4528 -32.4267 -32.4267 -32.3977 -32.3977 -32.3673 -32.3673 -32.3584 -32.3584 -32.0854 -32.0854 -32.0846 -32.0846 -12.7268 -12.7268 -12.7223 -12.7223 -12.6837 -12.6837 -12.6661 -12.6661 -12.3132 -12.3132 -12.2681 -12.2681 -12.2376 -12.2376 -12.1764 -12.1764 -12.1197 -12.1197 -12.0938 -12.0938 -12.0374 -12.0374 -12.0292 -12.0292 9.9754 9.9754 10.7922 10.7922 10.7926 10.7926 10.8330 10.8330 11.1801 11.1801 11.5039 11.5039 11.5045 11.5045 11.5461 11.5461 11.7764 11.7764 11.7876 11.7876 11.9125 11.9125 11.9324 11.9324 12.1160 12.1160 12.1203 12.1203 12.3979 12.3979 12.6153 12.6153 12.6936 12.6936 12.6986 12.6986 12.7955 12.7955 12.8062 12.8062 12.8277 12.8277 12.9261 12.9261 13.0489 13.0489 13.0539 13.0539 13.2976 13.2976 13.4294 13.4294 13.5493 13.5493 13.6760 13.6760 13.6767 13.6767 13.7274 13.7274 13.7434 13.7434 13.8666 13.8666 14.1606 14.1606 14.1700 14.1700 14.3124 14.3124 14.3293 14.3293 14.4867 14.4867 14.8638 14.8638 14.8798 14.8798 14.8984 14.8984 15.1522 15.1522 15.1781 15.1781 15.2013 15.2013 15.3735 15.3735 15.4100 15.4100 15.8694 15.8694 15.8724 15.8724 15.9024 15.9024 15.9113 15.9113 16.8060 16.8060 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 0.1094 0.1094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2047 ( 14622 PWs) bands (ev): -64.1589 -64.1589 -64.1587 -64.1587 -63.9374 -63.9374 -63.9374 -63.9374 -63.9040 -63.9040 -63.9023 -63.9023 -63.8785 -63.8785 -63.8785 -63.8785 -34.3189 -34.3189 -34.2903 -34.2903 -34.1745 -34.1745 -34.1680 -34.1680 -33.9574 -33.9574 -33.9507 -33.9507 -33.8335 -33.8335 -33.7377 -33.7377 -33.4211 -33.4211 -33.4025 -33.4025 -33.3412 -33.3412 -33.3246 -33.3246 -32.8269 -32.8269 -32.8089 -32.8089 -32.6826 -32.6826 -32.6399 -32.6399 -32.6294 -32.6294 -32.5971 -32.5971 -32.5755 -32.5755 -32.5370 -32.5370 -32.4528 -32.4528 -32.4512 -32.4512 -32.4281 -32.4281 -32.3986 -32.3986 -32.3706 -32.3706 -32.3573 -32.3573 -32.0856 -32.0856 -32.0846 -32.0846 -12.7272 -12.7272 -12.7206 -12.7206 -12.6825 -12.6825 -12.6681 -12.6681 -12.3179 -12.3179 -12.2661 -12.2661 -12.2359 -12.2359 -12.1778 -12.1778 -12.1133 -12.1133 -12.0934 -12.0934 -12.0473 -12.0473 -12.0242 -12.0242 10.1006 10.1006 10.4510 10.4510 10.8144 10.8145 10.8160 10.8160 11.5406 11.5406 11.5479 11.5479 11.5506 11.5506 11.6251 11.6251 11.7819 11.7819 11.7886 11.7886 11.9370 11.9370 11.9512 11.9512 12.0437 12.0437 12.0507 12.0507 12.4210 12.4210 12.5284 12.5284 12.5288 12.5288 12.5490 12.5490 12.6115 12.6115 12.7154 12.7154 12.8716 12.8716 12.8777 12.8777 13.0492 13.0492 13.0651 13.0651 13.3094 13.3094 13.3609 13.3609 13.5578 13.5578 13.5749 13.5749 13.8833 13.8833 13.9313 13.9313 13.9349 13.9349 14.0335 14.0335 14.1968 14.1968 14.2370 14.2370 14.4485 14.4485 14.4855 14.4855 14.4894 14.4894 14.6969 14.6969 14.8687 14.8687 14.8935 14.8935 15.0618 15.0618 15.0902 15.0902 15.2492 15.2492 15.2540 15.2540 15.4971 15.4971 15.6232 15.6232 15.6488 15.6488 15.9885 15.9885 15.9988 15.9988 16.2836 16.2836 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 0.6707 0.6707 0.1183 0.1183 0.0915 0.0915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.4582 ev ! total energy = -2029.26353040 Ry Harris-Foulkes estimate = -2029.26353041 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1126.45342643 Ry hartree contribution = 630.74358847 Ry xc contribution = -253.71396488 Ry ewald contribution = -1279.83854611 Ry smearing contrib. (-TS) = -0.00118145 Ry convergence has been achieved in 29 iterations Writing output data file ScMn2.save init_run : 12.48s CPU 7.62s WALL ( 1 calls) electrons : 827.80s CPU 587.17s WALL ( 1 calls) Called by init_run: wfcinit : 11.21s CPU 6.88s WALL ( 1 calls) potinit : 0.22s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 639.40s CPU 489.12s WALL ( 29 calls) sum_band : 170.58s CPU 88.40s WALL ( 29 calls) v_of_rho : 0.48s CPU 0.26s WALL ( 30 calls) v_h : 0.02s CPU 0.03s WALL ( 30 calls) v_xc : 0.46s CPU 0.24s WALL ( 30 calls) newd : 16.56s CPU 8.89s WALL ( 30 calls) mix_rho : 0.51s CPU 0.27s WALL ( 29 calls) Called by c_bands: init_us_2 : 1.36s CPU 0.72s WALL ( 826 calls) cegterg : 617.72s CPU 477.90s WALL ( 406 calls) Called by sum_band: sum_band:bec : 7.29s CPU 3.72s WALL ( 406 calls) addusdens : 2.11s CPU 1.42s WALL ( 29 calls) Called by *egterg: h_psi : 442.15s CPU 302.63s WALL ( 1541 calls) s_psi : 16.42s CPU 15.68s WALL ( 1541 calls) g_psi : 0.33s CPU 0.29s WALL ( 1121 calls) cdiaghg : 114.44s CPU 114.84s WALL ( 1527 calls) cegterg:over : 18.32s CPU 18.25s WALL ( 1121 calls) cegterg:upda : 12.80s CPU 12.68s WALL ( 1121 calls) cegterg:last : 5.73s CPU 5.73s WALL ( 406 calls) cdiaghg:chol : 4.56s CPU 4.73s WALL ( 1527 calls) cdiaghg:inve : 3.88s CPU 3.91s WALL ( 1527 calls) cdiaghg:para : 8.58s CPU 8.68s WALL ( 3054 calls) Called by h_psi: h_psi:vloc : 389.78s CPU 257.10s WALL ( 1541 calls) h_psi:vnl : 51.56s CPU 44.92s WALL ( 1541 calls) add_vuspsi : 25.94s CPU 23.00s WALL ( 1541 calls) General routines calbec : 47.45s CPU 33.12s WALL ( 1947 calls) fft : 1.58s CPU 0.84s WALL ( 914 calls) ffts : 0.42s CPU 0.20s WALL ( 236 calls) fftw : 506.84s CPU 315.21s WALL ( 916924 calls) interpolate : 0.71s CPU 0.38s WALL ( 236 calls) Parallel routines fft_scatter : 312.50s CPU 211.72s WALL ( 918074 calls) PWSCF : 14m14.52s CPU 10m22.26s WALL This run was terminated on: 17:23:12 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=