Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:37:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 52 14 2990 2990 434 Max 53 53 15 2999 2999 443 Sum 1891 1891 511 107815 107815 15711 bravais-lattice index = 14 lattice parameter (alat) = 9.2426 a.u. unit-cell volume = 1114.1054 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 172.00 number of Kohn-Sham states= 206 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 9.242650 celldm(2)= 1.000000 celldm(3)= 1.629319 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 1.629319 ) 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 0.613753 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Mn 15.00 54.93800 Mn( 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 ) ( 0.8146596 ) 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 ) ( 0.8146596 ) 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 ) ( 0.8146596 ) 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 ) ( 0.8146596 ) 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 ) ( 0.8146596 ) 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 ) ( 0.8146596 ) 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 ) ( 0.8146596 ) 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 ) ( 0.8146596 ) 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 ) ( 0.8146596 ) 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 ) ( 0.8146596 ) 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 ) ( 0.8146596 ) 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 ) ( 0.8146596 ) 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 0.2045844), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2045844), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2045844), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2045844), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2045844), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2045844), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2045844), 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: 107815 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.42 Mb ( 770, 206) NL pseudopotentials 2.40 Mb ( 385, 408) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2992) G-vector shells 0.01 Mb ( 1424) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.68 Mb ( 770, 824) Each subspace H/S matrix 0.65 Mb ( 206, 206) Each matrix 2.56 Mb ( 408, 2, 206) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 171.99053, renormalised to 172.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 75.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 29.6 secs total energy = -2107.31451221 Ry Harris-Foulkes estimate = -2112.64555259 Ry estimated scf accuracy < 6.58879593 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-03, avg # of iterations = 4.4 total cpu time spent up to now is 60.5 secs total energy = -2101.31980411 Ry Harris-Foulkes estimate = -2124.94659204 Ry estimated scf accuracy < 100.57058683 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-03, avg # of iterations = 5.0 total cpu time spent up to now is 92.2 secs total energy = -2110.56630049 Ry Harris-Foulkes estimate = -2111.55940872 Ry estimated scf accuracy < 4.78558534 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 3.4 total cpu time spent up to now is 108.7 secs total energy = -2110.89219210 Ry Harris-Foulkes estimate = -2111.64031728 Ry estimated scf accuracy < 10.10003810 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 1.3 total cpu time spent up to now is 122.1 secs total energy = -2111.17441175 Ry Harris-Foulkes estimate = -2111.26798028 Ry estimated scf accuracy < 0.60903446 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-04, avg # of iterations = 3.9 total cpu time spent up to now is 139.0 secs total energy = -2111.20246950 Ry Harris-Foulkes estimate = -2111.22441337 Ry estimated scf accuracy < 0.13358173 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-05, avg # of iterations = 6.1 total cpu time spent up to now is 159.2 secs total energy = -2111.21540582 Ry Harris-Foulkes estimate = -2111.21703051 Ry estimated scf accuracy < 0.00842272 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-06, avg # of iterations = 6.1 total cpu time spent up to now is 187.8 secs total energy = -2111.21779101 Ry Harris-Foulkes estimate = -2111.21792469 Ry estimated scf accuracy < 0.00073933 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-07, avg # of iterations = 2.0 total cpu time spent up to now is 202.3 secs total energy = -2111.21785357 Ry Harris-Foulkes estimate = -2111.21786338 Ry estimated scf accuracy < 0.00008269 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-08, avg # of iterations = 4.2 total cpu time spent up to now is 221.6 secs total energy = -2111.21786510 Ry Harris-Foulkes estimate = -2111.21786605 Ry estimated scf accuracy < 0.00000455 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-09, avg # of iterations = 4.2 total cpu time spent up to now is 241.4 secs total energy = -2111.21786578 Ry Harris-Foulkes estimate = -2111.21786591 Ry estimated scf accuracy < 0.00000037 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-10, avg # of iterations = 4.4 total cpu time spent up to now is 261.5 secs total energy = -2111.21786587 Ry Harris-Foulkes estimate = -2111.21786589 Ry estimated scf accuracy < 0.00000018 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 1.6 total cpu time spent up to now is 275.2 secs total energy = -2111.21786587 Ry Harris-Foulkes estimate = -2111.21786588 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-12, avg # of iterations = 4.4 total cpu time spent up to now is 297.2 secs total energy = -2111.21786588 Ry Harris-Foulkes estimate = -2111.21786588 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-12, avg # of iterations = 1.2 total cpu time spent up to now is 310.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13405 PWs) bands (ev): -60.2096 -60.2096 -60.1879 -60.1879 -60.0907 -60.0907 -60.0907 -60.0907 -60.0857 -60.0857 -60.0857 -60.0857 -60.0545 -60.0545 -60.0360 -60.0360 -36.1901 -36.1901 -36.1593 -36.1593 -36.0992 -36.0992 -36.0664 -36.0664 -30.0201 -30.0201 -29.9972 -29.9972 -29.9572 -29.9572 -29.9509 -29.9509 -29.9140 -29.9140 -29.8394 -29.8394 -29.7820 -29.7820 -29.7096 -29.7096 -28.8725 -28.8725 -28.8633 -28.8633 -28.8107 -28.8107 -28.8078 -28.8078 -28.7907 -28.7907 -28.7575 -28.7575 -28.6994 -28.6994 -28.6264 -28.6264 -28.6170 -28.6170 -28.5957 -28.5957 -28.5540 -28.5540 -28.5268 -28.5268 -28.4979 -28.4979 -28.4446 -28.4446 -28.4274 -28.4274 -28.4254 -28.4254 -13.7991 -13.7991 -13.7339 -13.7339 -13.6047 -13.6047 -13.5161 -13.5161 -11.7504 -11.7504 -11.7238 -11.7238 -11.7179 -11.7179 -11.5861 -11.5861 -11.5006 -11.5006 -11.3859 -11.3859 -11.3798 -11.3798 -11.3499 -11.3499 11.2451 11.2451 13.4070 13.4070 13.8526 13.8526 14.3851 14.3851 14.8394 14.8394 14.8662 14.8662 14.8717 14.8717 14.9538 14.9538 14.9755 14.9755 14.9831 14.9831 15.5848 15.5848 15.5907 15.5907 15.9654 15.9654 15.9927 15.9927 16.2700 16.2700 16.2760 16.2760 16.3055 16.3055 16.3071 16.3071 16.4096 16.4096 16.5808 16.5808 16.5824 16.5824 16.6819 16.6819 16.7035 16.7035 17.0988 17.0988 17.1102 17.1102 17.5213 17.5213 17.5639 17.5639 17.5862 17.5862 17.6356 17.6356 17.7060 17.7060 18.2781 18.2781 18.3483 18.3483 18.4120 18.4120 18.4266 18.4266 18.4854 18.4854 18.4893 18.4893 18.5969 18.5969 18.7016 18.7016 18.7304 18.7304 18.8385 18.8385 18.8424 18.8424 18.9043 18.9043 18.9049 18.9049 18.9413 18.9413 18.9782 18.9782 19.2236 19.2236 19.2689 19.2689 19.3634 19.3634 19.9002 19.9002 19.9240 19.9240 20.1942 20.1942 20.2088 20.2088 20.4792 20.4792 20.4912 20.4912 20.7389 20.7390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.6930 0.6930 0.0010 0.0010 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2046 ( 13501 PWs) bands (ev): -60.2087 -60.2087 -60.1998 -60.1998 -60.0930 -60.0930 -60.0930 -60.0930 -60.0908 -60.0908 -60.0908 -60.0908 -60.0528 -60.0528 -60.0400 -60.0400 -36.1842 -36.1842 -36.1695 -36.1695 -36.0886 -36.0886 -36.0729 -36.0729 -30.0153 -30.0153 -30.0041 -30.0041 -29.9557 -29.9557 -29.9525 -29.9525 -29.8993 -29.8993 -29.8658 -29.8658 -29.7556 -29.7556 -29.7228 -29.7228 -28.8709 -28.8709 -28.8662 -28.8662 -28.8093 -28.8093 -28.8076 -28.8076 -28.7748 -28.7748 -28.7366 -28.7366 -28.7332 -28.7332 -28.6813 -28.6813 -28.5839 -28.5839 -28.5646 -28.5646 -28.5549 -28.5549 -28.5431 -28.5431 -28.4787 -28.4787 -28.4417 -28.4417 -28.4400 -28.4400 -28.4315 -28.4315 -13.7869 -13.7869 -13.7561 -13.7561 -13.5766 -13.5766 -13.5341 -13.5341 -11.7428 -11.7428 -11.7266 -11.7266 -11.6991 -11.6991 -11.6373 -11.6373 -11.4537 -11.4537 -11.4004 -11.4004 -11.3763 -11.3763 -11.3584 -11.3584 11.5731 11.5731 12.4600 12.4600 14.3131 14.3131 14.3726 14.3726 14.7410 14.7410 14.9193 14.9193 14.9263 14.9263 14.9792 14.9792 14.9874 14.9874 15.0497 15.0497 15.5391 15.5391 15.9435 15.9435 16.0271 16.0271 16.0521 16.0521 16.1398 16.1398 16.1585 16.1585 16.4018 16.4018 16.4019 16.4019 16.5203 16.5203 16.5235 16.5235 16.5761 16.5761 16.5874 16.5874 16.6969 16.6969 16.7884 16.7884 16.7944 16.7944 17.4698 17.4698 17.6756 17.6756 17.6921 17.6921 17.7023 17.7023 17.7182 17.7182 18.0321 18.0321 18.2057 18.2057 18.4297 18.4297 18.4962 18.4962 18.5322 18.5322 18.5687 18.5687 18.6594 18.6594 18.6794 18.6794 18.7715 18.7715 18.8002 18.8002 18.8643 18.8643 18.8712 18.8712 18.8806 18.8806 18.9257 18.9257 18.9365 18.9365 19.3366 19.3366 19.3385 19.3385 19.8344 19.8344 19.8395 19.8395 20.0787 20.0787 20.1560 20.1560 20.1609 20.1609 20.3347 20.3347 20.5645 20.5645 20.5794 20.5794 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 0.9997 0.9997 0.9962 0.9962 0.9472 0.9472 0.0223 0.0223 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13447 PWs) bands (ev): -60.2079 -60.2079 -60.1855 -60.1855 -60.0995 -60.0995 -60.0924 -60.0924 -60.0912 -60.0912 -60.0876 -60.0876 -60.0579 -60.0579 -60.0314 -60.0314 -36.1851 -36.1851 -36.1539 -36.1539 -36.1048 -36.1048 -36.0719 -36.0719 -30.0059 -30.0059 -29.9884 -29.9884 -29.9507 -29.9507 -29.9496 -29.9496 -29.9038 -29.9038 -29.8398 -29.8398 -29.7900 -29.7900 -29.7159 -29.7159 -28.8699 -28.8699 -28.8559 -28.8559 -28.8022 -28.8022 -28.7974 -28.7974 -28.7813 -28.7813 -28.7608 -28.7608 -28.6911 -28.6911 -28.6343 -28.6343 -28.6191 -28.6191 -28.6012 -28.6012 -28.5674 -28.5674 -28.5251 -28.5251 -28.5079 -28.5079 -28.4620 -28.4620 -28.4486 -28.4486 -28.4242 -28.4242 -13.7880 -13.7880 -13.7236 -13.7236 -13.6172 -13.6172 -13.5323 -13.5323 -11.7445 -11.7445 -11.7232 -11.7232 -11.7105 -11.7105 -11.5695 -11.5695 -11.5159 -11.5159 -11.3937 -11.3937 -11.3770 -11.3770 -11.3538 -11.3538 11.5362 11.5362 13.5664 13.5664 14.0258 14.0258 14.4866 14.4866 14.5909 14.5909 14.7954 14.7954 14.8419 14.8419 14.9588 14.9588 15.2165 15.2165 15.3269 15.3269 15.5863 15.5863 15.7795 15.7795 15.8223 15.8223 15.9556 15.9556 16.3069 16.3069 16.3356 16.3356 16.3681 16.3681 16.3891 16.3891 16.4045 16.4045 16.5721 16.5721 16.5837 16.5837 16.6127 16.6127 16.6355 16.6355 17.0817 17.0817 17.0959 17.0959 17.2722 17.2722 17.3145 17.3145 17.3487 17.3487 17.5863 17.5863 17.6667 17.6667 17.9260 17.9260 18.0572 18.0572 18.3087 18.3087 18.3332 18.3332 18.4226 18.4226 18.4493 18.4493 18.5317 18.5317 18.5942 18.5942 18.6300 18.6300 18.7042 18.7042 18.7459 18.7459 18.8701 18.8701 19.0545 19.0545 19.1483 19.1483 19.2870 19.2870 19.4134 19.4134 19.5387 19.5387 19.5983 19.5983 19.8062 19.8062 19.9470 19.9470 20.1781 20.1781 20.2021 20.2021 20.3055 20.3055 20.3267 20.3267 20.4456 20.4456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9963 0.7330 0.7330 0.1652 0.1652 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2046 ( 13445 PWs) bands (ev): -60.2013 -60.2013 -60.1912 -60.1912 -60.0987 -60.0987 -60.0954 -60.0954 -60.0911 -60.0911 -60.0888 -60.0888 -60.0494 -60.0494 -60.0375 -60.0375 -36.1793 -36.1793 -36.1646 -36.1646 -36.0937 -36.0937 -36.0781 -36.0781 -30.0020 -30.0020 -29.9935 -29.9935 -29.9494 -29.9494 -29.9489 -29.9489 -29.8937 -29.8937 -29.8653 -29.8653 -29.7623 -29.7623 -29.7290 -29.7290 -28.8668 -28.8668 -28.8598 -28.8598 -28.7994 -28.7994 -28.7969 -28.7969 -28.7679 -28.7679 -28.7455 -28.7455 -28.7206 -28.7206 -28.6852 -28.6852 -28.5901 -28.5901 -28.5719 -28.5719 -28.5659 -28.5659 -28.5382 -28.5382 -28.4920 -28.4920 -28.4634 -28.4634 -28.4498 -28.4498 -28.4345 -28.4345 -13.7763 -13.7763 -13.7462 -13.7462 -13.5894 -13.5894 -13.5491 -13.5491 -11.7414 -11.7414 -11.7274 -11.7274 -11.6869 -11.6869 -11.6246 -11.6246 -11.4646 -11.4646 -11.4106 -11.4106 -11.3738 -11.3738 -11.3590 -11.3590 11.8535 11.8535 12.6993 12.6993 14.4389 14.4389 14.4958 14.4958 14.6728 14.6728 14.7489 14.7489 14.9301 14.9301 15.0207 15.0207 15.2028 15.2028 15.2258 15.2258 15.5412 15.5412 15.8109 15.8109 15.9991 15.9991 16.0506 16.0506 16.1821 16.1821 16.2355 16.2355 16.3969 16.3969 16.4458 16.4458 16.4797 16.4797 16.5501 16.5501 16.5795 16.5795 16.5866 16.5866 16.8040 16.8040 16.8776 16.8776 16.9435 16.9435 17.2711 17.2711 17.4198 17.4198 17.4698 17.4698 17.6126 17.6126 17.6630 17.6630 17.9942 17.9942 18.0712 18.0712 18.1287 18.1287 18.3590 18.3590 18.4016 18.4016 18.4608 18.4608 18.5163 18.5163 18.5532 18.5532 18.6251 18.6251 18.7002 18.7002 18.8162 18.8162 18.9956 18.9956 19.0165 19.0165 19.0751 19.0751 19.2984 19.2984 19.3170 19.3170 19.4335 19.4335 19.5039 19.5039 19.8880 19.8880 20.1705 20.1705 20.1925 20.1925 20.2461 20.2461 20.3100 20.3100 20.4370 20.4370 20.5450 20.5450 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 0.9988 0.9988 0.9825 0.9825 0.2210 0.2210 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13463 PWs) bands (ev): -60.1892 -60.1892 -60.1715 -60.1715 -60.1214 -60.1214 -60.1094 -60.1094 -60.0923 -60.0923 -60.0899 -60.0899 -60.0565 -60.0565 -60.0297 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16.5234 16.5234 16.5442 16.5442 16.5602 16.5602 16.5991 16.5991 16.6095 16.6095 16.6601 16.6601 16.7476 16.7476 16.8308 16.8308 16.8684 16.8684 16.8992 16.8992 17.3035 17.3035 17.3306 17.3306 17.3641 17.3641 17.5731 17.5731 17.5813 17.5813 17.8253 17.8253 18.0445 18.0445 18.2620 18.2620 18.4841 18.4841 18.5741 18.5741 18.6906 18.6906 18.7873 18.7873 18.8277 18.8277 18.8676 18.8676 18.9533 18.9533 19.0636 19.0636 19.2780 19.2780 19.3057 19.3057 19.3469 19.3469 19.4637 19.4637 19.6366 19.6366 19.6531 19.6531 19.9786 19.9786 20.0195 20.0195 20.1514 20.1514 20.3289 20.3289 20.4149 20.4149 20.4300 20.4300 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 0.9236 0.9236 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2046 ( 13460 PWs) bands (ev): -60.1838 -60.1838 -60.1745 -60.1745 -60.1197 -60.1197 -60.1140 -60.1140 -60.0917 -60.0917 -60.0906 -60.0906 -60.0482 -60.0482 -60.0362 -60.0362 -36.1667 -36.1667 -36.1528 -36.1528 -36.1060 -36.1060 -36.0915 -36.0915 -29.9798 -29.9798 -29.9740 -29.9740 -29.9435 -29.9435 -29.9281 -29.9281 -29.8749 -29.8749 -29.8625 -29.8625 -29.7810 -29.7810 -29.7465 -29.7465 -28.8607 -28.8607 -28.8465 -28.8465 -28.7844 -28.7844 -28.7746 -28.7746 -28.7423 -28.7423 -28.7300 -28.7300 -28.7093 -28.7093 -28.6923 -28.6923 -28.6128 -28.6128 -28.6022 -28.6022 -28.5762 -28.5762 -28.5460 -28.5460 -28.5278 -28.5278 -28.5037 -28.5037 -28.4653 -28.4653 -28.4359 -28.4359 -13.7493 -13.7493 -13.7214 -13.7214 -13.6196 -13.6196 -13.5852 -13.5852 -11.7466 -11.7466 -11.7242 -11.7242 -11.6539 -11.6539 -11.5990 -11.5990 -11.4879 -11.4879 -11.4374 -11.4374 -11.3727 -11.3727 -11.3542 -11.3542 12.6205 12.6205 13.3272 13.3272 14.3499 14.3499 14.4579 14.4579 14.7403 14.7403 14.8383 14.8383 15.0608 15.0608 15.1148 15.1148 15.2300 15.2300 15.5454 15.5454 15.5757 15.5757 15.7055 15.7055 16.1204 16.1204 16.1465 16.1465 16.1759 16.1759 16.2551 16.2551 16.3406 16.3406 16.4229 16.4229 16.5006 16.5006 16.5828 16.5828 16.6200 16.6200 16.6847 16.6847 16.7342 16.7342 16.7945 16.7945 16.8553 16.8553 16.9131 16.9131 17.0406 17.0406 17.2043 17.2043 17.3381 17.3381 17.5303 17.5303 17.6648 17.6648 17.7309 17.7309 17.7843 17.7843 18.1321 18.1321 18.2355 18.2355 18.3728 18.3728 18.4569 18.4569 18.4970 18.4970 18.5889 18.5889 18.6504 18.6504 18.8892 18.8892 19.0770 19.0770 19.1425 19.1425 19.2413 19.2413 19.3285 19.3285 19.4323 19.4323 19.5900 19.5900 19.6237 19.6237 19.6882 19.6882 19.8438 19.8438 19.8656 19.8656 20.1952 20.1952 20.2868 20.2868 20.3124 20.3124 20.5638 20.5638 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 0.8027 0.8027 0.0423 0.0423 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13504 PWs) bands (ev): -60.1732 -60.1732 -60.1605 -60.1605 -60.1376 -60.1376 -60.1219 -60.1219 -60.0957 -60.0957 -60.0950 -60.0950 -60.0572 -60.0572 -60.0313 -60.0313 -36.1612 -36.1612 -36.1304 -36.1304 -36.1287 -36.1287 -36.0973 -36.0973 -29.9752 -29.9752 -29.9602 -29.9602 -29.9544 -29.9544 -29.8891 -29.8891 -29.8656 -29.8656 -29.8406 -29.8406 -29.8314 -29.8314 -29.7463 -29.7463 -28.8677 -28.8677 -28.8264 -28.8264 -28.8010 -28.8010 -28.7654 -28.7654 -28.7136 -28.7136 -28.6952 -28.6952 -28.6776 -28.6776 -28.6668 -28.6668 -28.6469 -28.6469 -28.6334 -28.6334 -28.6252 -28.6252 -28.5770 -28.5770 -28.5197 -28.5197 -28.5036 -28.5036 -28.4997 -28.4997 -28.4231 -28.4231 -13.7369 -13.7369 -13.6749 -13.6749 -13.6701 -13.6701 -13.6011 -13.6011 -11.7593 -11.7593 -11.6886 -11.6886 -11.6684 -11.6684 -11.5745 -11.5745 -11.5148 -11.5148 -11.4193 -11.4193 -11.4011 -11.4011 -11.3428 -11.3428 13.2922 13.2922 13.5989 13.5989 14.2174 14.2174 14.3219 14.3219 14.6235 14.6235 14.9807 14.9807 15.0595 15.0595 15.0641 15.0641 15.2138 15.2138 15.6812 15.6812 15.9390 15.9390 15.9716 15.9716 16.1128 16.1128 16.2316 16.2316 16.2758 16.2758 16.3508 16.3508 16.3578 16.3578 16.3817 16.3817 16.4333 16.4333 16.4444 16.4444 16.6221 16.6221 16.6370 16.6370 16.6947 16.6947 16.7453 16.7453 16.8813 16.8813 16.9795 16.9795 17.0170 17.0170 17.0406 17.0406 17.0420 17.0420 17.1714 17.1714 17.2511 17.2511 17.3286 17.3286 17.3915 17.3915 17.6518 17.6518 18.4675 18.4675 18.5686 18.5686 18.8226 18.8226 18.8441 18.8441 18.8720 18.8720 18.8839 18.8839 18.9283 18.9283 19.0857 19.0857 19.0859 19.0859 19.1429 19.1429 19.1604 19.1604 19.2551 19.2551 19.3582 19.3582 19.5316 19.5316 19.8423 19.8423 19.8587 19.8587 19.9873 19.9873 20.0299 20.0299 20.1127 20.1127 20.3169 20.3169 20.4990 20.4990 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 0.9476 0.9476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2046 ( 13466 PWs) bands (ev): -60.1721 -60.1721 -60.1626 -60.1626 -60.1337 -60.1337 -60.1277 -60.1277 -60.0909 -60.0909 -60.0906 -60.0906 -60.0483 -60.0483 -60.0351 -60.0351 -36.1571 -36.1571 -36.1457 -36.1457 -36.1133 -36.1133 -36.1015 -36.1015 -29.9719 -29.9719 -29.9654 -29.9654 -29.9411 -29.9411 -29.9116 -29.9116 -29.8624 -29.8624 -29.8545 -29.8545 -29.7959 -29.7959 -29.7602 -29.7602 -28.8585 -28.8585 -28.8392 -28.8392 -28.7836 -28.7836 -28.7616 -28.7616 -28.7286 -28.7286 -28.7065 -28.7065 -28.6834 -28.6834 -28.6723 -28.6723 -28.6488 -28.6488 -28.6459 -28.6459 -28.5884 -28.5884 -28.5579 -28.5579 -28.5447 -28.5447 -28.5159 -28.5159 -28.4697 -28.4697 -28.4364 -28.4364 -13.7284 -13.7284 -13.7051 -13.7051 -13.6380 -13.6380 -13.6113 -13.6113 -11.7503 -11.7503 -11.7218 -11.7218 -11.6315 -11.6315 -11.5875 -11.5875 -11.4998 -11.4998 -11.4546 -11.4546 -11.3735 -11.3735 -11.3502 -11.3502 13.4727 13.4727 13.7703 13.7703 13.9568 13.9568 14.2761 14.2761 14.8028 14.8028 14.8677 14.8677 14.9623 14.9623 14.9878 14.9878 15.2784 15.2784 15.7442 15.7442 15.8077 15.8077 15.8827 15.8827 16.1615 16.1615 16.2546 16.2546 16.2698 16.2698 16.2725 16.2725 16.2889 16.2889 16.2949 16.2949 16.4768 16.4768 16.5097 16.5097 16.6057 16.6057 16.6151 16.6151 16.6645 16.6645 16.7713 16.7713 16.7947 16.7947 16.8009 16.8009 16.8812 16.8812 17.0714 17.0714 17.2204 17.2204 17.2426 17.2426 17.3453 17.3453 17.3809 17.3809 17.7402 17.7402 18.0075 18.0075 18.3074 18.3074 18.3945 18.3945 18.5839 18.5839 18.6507 18.6507 18.7267 18.7267 18.7726 18.7726 19.0169 19.0169 19.1016 19.1016 19.1331 19.1331 19.1648 19.1648 19.2697 19.2697 19.3838 19.3838 19.4739 19.4739 19.5255 19.5255 19.6638 19.6638 19.8273 19.8273 20.0346 20.0346 20.1274 20.1274 20.2906 20.2906 20.3812 20.3812 20.6828 20.6828 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 0.8545 0.8545 0.0414 0.0414 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 k = 0.1667 0.2887-0.0000 ( 13481 PWs) bands (ev): -60.1954 -60.1954 -60.1772 -60.1772 -60.1163 -60.1163 -60.1064 -60.1064 -60.0918 -60.0918 -60.0897 -60.0897 -60.0573 -60.0573 -60.0307 -60.0307 -36.1758 -36.1758 -36.1440 -36.1440 -36.1150 -36.1150 -36.0819 -36.0819 -29.9860 -29.9860 -29.9761 -29.9761 -29.9511 -29.9511 -29.9320 -29.9320 -29.8846 -29.8846 -29.8403 -29.8403 -29.8059 -29.8059 -29.7279 -29.7279 -28.8666 -28.8666 -28.8467 -28.8467 -28.7922 -28.7922 -28.7805 -28.7805 -28.7606 -28.7606 -28.7514 -28.7514 -28.6794 -28.6794 -28.6535 -28.6535 -28.6223 -28.6223 -28.6124 -28.6124 -28.5808 -28.5808 -28.5455 -28.5455 -28.5149 -28.5149 -28.4923 -28.4923 -28.4693 -28.4693 -28.4267 -28.4267 -13.7680 -13.7680 -13.7043 -13.7043 -13.6394 -13.6394 -13.5603 -13.5603 -11.7547 -11.7547 -11.7047 -11.7047 -11.6917 -11.6917 -11.5516 -11.5516 -11.5329 -11.5329 -11.4111 -11.4111 -11.3847 -11.3847 -11.3471 -11.3471 12.0855 12.0855 13.8387 13.8387 14.3306 14.3306 14.4104 14.4104 14.5988 14.5988 14.6731 14.6731 14.9344 14.9344 15.1559 15.1559 15.3160 15.3160 15.3580 15.3580 15.6811 15.6811 15.8744 15.8744 15.9181 15.9181 16.0231 16.0231 16.1737 16.1737 16.3175 16.3175 16.4085 16.4085 16.5144 16.5144 16.5288 16.5288 16.5494 16.5494 16.5718 16.5718 16.6820 16.6820 16.7683 16.7683 16.8112 16.8112 16.8948 16.8948 17.0755 17.0755 17.1404 17.1404 17.1972 17.1972 17.2919 17.2919 17.3855 17.3855 17.5304 17.5304 17.8929 17.8929 18.0140 18.0140 18.0502 18.0502 18.3895 18.3895 18.4390 18.4390 18.4725 18.4725 18.5763 18.5763 18.6135 18.6135 18.7300 18.7300 18.7380 18.7380 18.8761 18.8761 19.2422 19.2422 19.3516 19.3516 19.4083 19.4083 19.4305 19.4305 19.4519 19.4519 19.6116 19.6116 19.9045 19.9045 19.9367 19.9367 20.1000 20.1000 20.1294 20.1294 20.2355 20.2355 20.2748 20.2748 20.6151 20.6151 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 0.9108 0.9108 0.3993 0.3993 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 k = 0.1667 0.2887 0.2046 ( 13449 PWs) bands (ev): -60.1875 -60.1875 -60.1792 -60.1792 -60.1139 -60.1139 -60.1086 -60.1086 -60.0912 -60.0912 -60.0905 -60.0905 -60.0489 -60.0489 -60.0359 -60.0359 -36.1704 -36.1704 -36.1561 -36.1561 -36.1026 -36.1026 -36.0876 -36.0876 -29.9836 -29.9836 -29.9785 -29.9785 -29.9451 -29.9451 -29.9354 -29.9354 -29.8809 -29.8809 -29.8638 -29.8638 -29.7753 -29.7753 -29.7412 -29.7412 -28.8617 -28.8617 -28.8509 -28.8509 -28.7852 -28.7852 -28.7796 -28.7796 -28.7508 -28.7508 -28.7432 -28.7432 -28.7101 -28.7101 -28.6906 -28.6906 -28.6038 -28.6038 -28.5922 -28.5922 -28.5724 -28.5724 -28.5409 -28.5409 -28.5197 -28.5197 -28.4928 -28.4928 -28.4621 -28.4621 -28.4383 -28.4383 -13.7572 -13.7572 -13.7285 -13.7285 -13.6113 -13.6113 -13.5749 -13.5749 -11.7554 -11.7554 -11.7077 -11.7077 -11.6730 -11.6730 -11.6009 -11.6009 -11.4859 -11.4859 -11.4209 -11.4209 -11.3888 -11.3888 -11.3463 -11.3463 12.3778 12.3778 13.1357 13.1357 14.5195 14.5195 14.6086 14.6086 14.6463 14.6463 14.7276 14.7276 14.7819 14.7819 15.1704 15.1704 15.3922 15.3922 15.4897 15.4897 15.5687 15.5687 15.6988 15.6988 16.0146 16.0146 16.0839 16.0839 16.1175 16.1175 16.3293 16.3293 16.3362 16.3362 16.4472 16.4472 16.5010 16.5010 16.5128 16.5128 16.6165 16.6165 16.6267 16.6267 16.7579 16.7579 16.8330 16.8330 17.0296 17.0296 17.1046 17.1046 17.2105 17.2105 17.2408 17.2408 17.3821 17.3821 17.4479 17.4479 17.8154 17.8154 17.8711 17.8711 17.9029 17.9029 18.0511 18.0511 18.2987 18.2987 18.3515 18.3515 18.4215 18.4215 18.4972 18.4972 18.5887 18.5887 18.6199 18.6199 18.7575 18.7575 18.9282 18.9282 19.1577 19.1577 19.2969 19.2969 19.3790 19.3790 19.4956 19.4956 19.5248 19.5248 19.5691 19.5691 19.7758 19.7758 20.0412 20.0412 20.1252 20.1252 20.1982 20.1982 20.2885 20.2885 20.4427 20.4427 20.5081 20.5081 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 0.8046 0.8046 0.2931 0.2931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13458 PWs) bands (ev): -60.1750 -60.1750 -60.1595 -60.1595 -60.1368 -60.1368 -60.1215 -60.1215 -60.0925 -60.0925 -60.0893 -60.0893 -60.0557 -60.0557 -60.0289 -60.0289 -36.1611 -36.1611 -36.1305 -36.1305 -36.1286 -36.1286 -36.0974 -36.0974 -29.9705 -29.9705 -29.9622 -29.9622 -29.9532 -29.9532 -29.8968 -29.8968 -29.8611 -29.8611 -29.8408 -29.8408 -29.8327 -29.8327 -29.7456 -29.7456 -28.8667 -28.8667 -28.8344 -28.8344 -28.7861 -28.7861 -28.7712 -28.7712 -28.7297 -28.7297 -28.6981 -28.6981 -28.6807 -28.6807 -28.6624 -28.6624 -28.6401 -28.6401 -28.6253 -28.6253 -28.6116 -28.6116 -28.5720 -28.5720 -28.5438 -28.5438 -28.5001 -28.5001 -28.4898 -28.4898 -28.4293 -28.4293 -13.7373 -13.7373 -13.6785 -13.6785 -13.6669 -13.6669 -13.6005 -13.6005 -11.7688 -11.7688 -11.6773 -11.6773 -11.6696 -11.6696 -11.5609 -11.5609 -11.5264 -11.5264 -11.4253 -11.4253 -11.4057 -11.4057 -11.3346 -11.3346 13.0247 13.0247 14.0254 14.0254 14.2656 14.2656 14.4136 14.4136 14.6933 14.6933 14.8426 14.8426 14.8628 14.8628 15.0603 15.0603 15.0972 15.0972 15.5545 15.5545 15.9954 15.9954 16.0313 16.0313 16.0965 16.0965 16.1601 16.1601 16.1755 16.1755 16.3018 16.3018 16.3411 16.3411 16.4528 16.4528 16.5525 16.5525 16.5620 16.5620 16.6111 16.6111 16.6609 16.6609 16.7825 16.7825 16.8033 16.8033 16.8845 16.8845 16.9048 16.9048 16.9691 16.9691 17.1495 17.1495 17.1586 17.1586 17.1768 17.1768 17.2601 17.2601 17.4213 17.4213 17.5152 17.5152 17.6514 17.6514 18.2826 18.2826 18.3576 18.3576 18.4635 18.4635 18.6078 18.6078 18.6777 18.6777 18.9361 18.9361 18.9975 18.9975 19.1245 19.1245 19.1939 19.1939 19.2621 19.2621 19.3452 19.3452 19.4425 19.4425 19.5476 19.5476 19.6533 19.6533 19.8586 19.8586 19.8894 19.8894 20.0545 20.0545 20.1415 20.1415 20.2050 20.2050 20.4401 20.4401 20.5242 20.5242 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 0.5036 0.5036 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2046 ( 13458 PWs) bands (ev): -60.1707 -60.1707 -60.1633 -60.1633 -60.1338 -60.1338 -60.1267 -60.1267 -60.0916 -60.0916 -60.0904 -60.0904 -60.0485 -60.0485 -60.0344 -60.0344 -36.1570 -36.1570 -36.1456 -36.1456 -36.1133 -36.1133 -36.1016 -36.1016 -29.9685 -29.9685 -29.9642 -29.9642 -29.9421 -29.9421 -29.9149 -29.9149 -29.8617 -29.8617 -29.8569 -29.8569 -29.7953 -29.7953 -29.7594 -29.7594 -28.8598 -28.8598 -28.8392 -28.8392 -28.7794 -28.7794 -28.7636 -28.7636 -28.7353 -28.7353 -28.7132 -28.7132 -28.6878 -28.6878 -28.6782 -28.6782 -28.6376 -28.6376 -28.6207 -28.6207 -28.5931 -28.5931 -28.5607 -28.5607 -28.5485 -28.5485 -28.5097 -28.5097 -28.4721 -28.4721 -28.4420 -28.4420 -13.7290 -13.7290 -13.7055 -13.7055 -13.6379 -13.6379 -13.6105 -13.6105 -11.7692 -11.7692 -11.6908 -11.6908 -11.6518 -11.6518 -11.5673 -11.5673 -11.5170 -11.5170 -11.4369 -11.4369 -11.4031 -11.4031 -11.3330 -11.3330 13.2540 13.2540 13.7936 13.7936 14.2090 14.2090 14.4413 14.4413 14.7566 14.7566 14.8609 14.8609 14.8787 14.8787 14.9442 14.9442 15.3178 15.3178 15.6157 15.6157 15.7760 15.7760 15.9059 15.9059 16.0818 16.0818 16.1459 16.1459 16.2587 16.2587 16.2705 16.2705 16.3356 16.3356 16.3616 16.3616 16.5216 16.5216 16.5477 16.5477 16.5705 16.5705 16.6266 16.6266 16.6953 16.6953 16.7251 16.7251 16.7962 16.7962 16.8765 16.8765 16.9036 16.9036 17.0753 17.0753 17.2543 17.2543 17.2860 17.2860 17.3786 17.3786 17.6215 17.6215 17.7705 17.7705 17.8900 17.8900 18.2070 18.2070 18.2581 18.2581 18.3531 18.3531 18.5211 18.5211 18.7169 18.7169 18.7699 18.7699 18.8682 18.8682 19.0331 19.0331 19.2990 19.2990 19.3579 19.3579 19.4157 19.4157 19.4601 19.4601 19.5203 19.5203 19.7384 19.7384 19.7824 19.7824 19.9061 19.9061 20.0087 20.0087 20.1478 20.1478 20.1794 20.1794 20.3252 20.3252 20.5977 20.5977 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 0.9983 0.9983 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13491 PWs) bands (ev): -60.1634 -60.1634 -60.1523 -60.1523 -60.1523 -60.1523 -60.1313 -60.1313 -60.0924 -60.0924 -60.0924 -60.0924 -60.0577 -60.0577 -60.0276 -60.0276 -36.1459 -36.1459 -36.1459 -36.1459 -36.1130 -36.1130 -36.1130 -36.1130 -29.9590 -29.9590 -29.9586 -29.9586 -29.9571 -29.9571 -29.8756 -29.8756 -29.8538 -29.8538 -29.8511 -29.8511 -29.8408 -29.8408 -29.7535 -29.7535 -28.8685 -28.8685 -28.8251 -28.8251 -28.7978 -28.7978 -28.7507 -28.7507 -28.7260 -28.7260 -28.6970 -28.6970 -28.6645 -28.6645 -28.6493 -28.6493 -28.6396 -28.6396 -28.6363 -28.6363 -28.6206 -28.6206 -28.5822 -28.5822 -28.5730 -28.5730 -28.4960 -28.4960 -28.4954 -28.4954 -28.4354 -28.4354 -13.7114 -13.7114 -13.7015 -13.7015 -13.6437 -13.6437 -13.6303 -13.6303 -11.7790 -11.7790 -11.6727 -11.6727 -11.6476 -11.6476 -11.5535 -11.5535 -11.5351 -11.5351 -11.4392 -11.4392 -11.4122 -11.4122 -11.3257 -11.3257 13.6241 13.6241 14.0900 14.0900 14.1111 14.1111 14.5841 14.5841 14.7459 14.7459 14.7932 14.7932 14.7942 14.7942 14.9045 14.9045 14.9094 14.9094 15.3948 15.3948 16.0789 16.0789 16.0822 16.0822 16.1660 16.1660 16.1816 16.1816 16.2101 16.2101 16.3771 16.3771 16.3780 16.3780 16.4563 16.4563 16.4850 16.4850 16.5690 16.5690 16.5873 16.5873 16.7049 16.7049 16.8999 16.8999 16.9006 16.9006 16.9185 16.9185 16.9733 16.9733 16.9889 16.9889 17.0730 17.0730 17.0837 17.0837 17.0880 17.0880 17.2784 17.2784 17.3038 17.3038 17.3090 17.3090 17.6845 17.6845 18.1561 18.1561 18.2082 18.2082 18.2586 18.2586 18.3311 18.3311 18.3412 18.3412 18.7710 18.7710 19.3808 19.3808 19.4020 19.4020 19.4109 19.4109 19.4443 19.4443 19.4753 19.4753 19.4963 19.4963 19.6371 19.6371 19.7718 19.7718 19.8249 19.8249 19.8600 19.8600 20.0249 20.0249 20.2921 20.2921 20.3475 20.3475 20.3636 20.3636 20.4884 20.4884 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 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 k = 0.3333 0.5774 0.2046 ( 13464 PWs) bands (ev): -60.1540 -60.1540 -60.1516 -60.1516 -60.1516 -60.1516 -60.1398 -60.1398 -60.0904 -60.0904 -60.0904 -60.0904 -60.0491 -60.0491 -60.0349 -60.0349 -36.1461 -36.1461 -36.1461 -36.1461 -36.1128 -36.1128 -36.1128 -36.1128 -29.9606 -29.9606 -29.9588 -29.9588 -29.9427 -29.9427 -29.9093 -29.9093 -29.8541 -29.8541 -29.8512 -29.8512 -29.8051 -29.8051 -29.7676 -29.7676 -28.8616 -28.8616 -28.8312 -28.8312 -28.7859 -28.7859 -28.7460 -28.7460 -28.7442 -28.7442 -28.7014 -28.7014 -28.6840 -28.6840 -28.6404 -28.6404 -28.6397 -28.6397 -28.6258 -28.6258 -28.6199 -28.6199 -28.5946 -28.5946 -28.5477 -28.5477 -28.5090 -28.5090 -28.4774 -28.4774 -28.4479 -28.4479 -13.7113 -13.7113 -13.7008 -13.7008 -13.6436 -13.6436 -13.6309 -13.6309 -11.7813 -11.7813 -11.6714 -11.6714 -11.6468 -11.6468 -11.5463 -11.5463 -11.5352 -11.5352 -11.4402 -11.4402 -11.4223 -11.4223 -11.3220 -11.3220 13.7590 13.7590 14.1207 14.1207 14.2853 14.2853 14.3073 14.3073 14.6884 14.6884 14.6974 14.6974 14.8718 14.8718 14.8737 14.8737 15.3045 15.3045 15.5015 15.5015 15.8876 15.8876 15.8923 15.8923 16.0382 16.0382 16.0610 16.0610 16.3172 16.3172 16.3290 16.3290 16.4351 16.4351 16.4351 16.4351 16.4814 16.4814 16.4970 16.4970 16.5334 16.5334 16.5447 16.5447 16.7007 16.7007 16.7029 16.7029 16.7686 16.7686 16.7703 16.7703 17.0235 17.0235 17.0620 17.0620 17.0665 17.0665 17.2139 17.2139 17.4154 17.4154 17.7127 17.7127 17.7260 17.7260 17.8635 17.8635 18.0989 18.0989 18.1183 18.1183 18.1345 18.1345 18.4642 18.4642 18.6150 18.6150 18.6729 18.6729 19.0419 19.0419 19.0535 19.0535 19.4282 19.4282 19.4468 19.4468 19.6347 19.6347 19.6470 19.6470 19.7085 19.7085 19.7240 19.7240 19.8384 19.8384 19.8737 19.8737 20.1051 20.1051 20.1978 20.1978 20.2142 20.2142 20.2273 20.2273 20.5596 20.5596 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 0.3738 0.3738 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18.6080 ev ! total energy = -2111.21786588 Ry Harris-Foulkes estimate = -2111.21786588 Ry estimated scf accuracy < 1.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -796.04056365 Ry hartree contribution = 491.27668939 Ry xc contribution = -255.53257017 Ry ewald contribution = -1550.92030349 Ry smearing contrib. (-TS) = -0.00111795 Ry convergence has been achieved in 15 iterations Writing output data file Mn2Nb.save init_run : 6.29s CPU 6.50s WALL ( 1 calls) electrons : 300.50s CPU 302.84s WALL ( 1 calls) Called by init_run: wfcinit : 5.99s CPU 6.09s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 269.50s CPU 271.54s WALL ( 15 calls) sum_band : 28.72s CPU 28.97s WALL ( 15 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.07s CPU 0.09s WALL ( 16 calls) newd : 2.20s CPU 2.23s WALL ( 16 calls) mix_rho : 0.10s CPU 0.10s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.68s CPU 0.67s WALL ( 434 calls) cegterg : 259.15s CPU 261.10s WALL ( 210 calls) Called by sum_band: sum_band:bec : 1.26s CPU 1.22s WALL ( 210 calls) addusdens : 0.66s CPU 0.65s WALL ( 15 calls) Called by *egterg: h_psi : 132.97s CPU 133.95s WALL ( 995 calls) s_psi : 13.16s CPU 13.14s WALL ( 995 calls) g_psi : 0.39s CPU 0.35s WALL ( 771 calls) cdiaghg : 75.20s CPU 76.20s WALL ( 981 calls) cegterg:over : 15.01s CPU 15.00s WALL ( 771 calls) cegterg:upda : 13.11s CPU 13.17s WALL ( 771 calls) cegterg:last : 4.88s CPU 4.86s WALL ( 210 calls) cdiaghg:chol : 4.98s CPU 5.12s WALL ( 981 calls) cdiaghg:inve : 4.01s CPU 3.99s WALL ( 981 calls) cdiaghg:para : 7.20s CPU 7.29s WALL ( 1962 calls) Called by h_psi: h_psi:vloc : 99.28s CPU 100.25s WALL ( 995 calls) h_psi:vnl : 32.74s CPU 32.77s WALL ( 995 calls) add_vuspsi : 17.60s CPU 17.59s WALL ( 995 calls) General routines calbec : 20.84s CPU 20.95s WALL ( 1205 calls) fft : 0.13s CPU 0.12s WALL ( 300 calls) fftw : 112.37s CPU 113.36s WALL ( 532720 calls) Parallel routines fft_scatter : 32.69s CPU 32.88s WALL ( 533020 calls) PWSCF : 5m13.35s CPU 5m17.70s WALL This run was terminated on: 20:42:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=