Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:22:34 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 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 2950 2950 428 Max 53 53 15 2954 2954 435 Sum 1879 1879 511 106267 106267 15483 bravais-lattice index = 14 lattice parameter (alat) = 9.1916 a.u. unit-cell volume = 1098.7971 (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)= 9.191627 celldm(2)= 1.000000 celldm(3)= 1.633840 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 1.633840 ) 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 0.612055 ) 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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) Ta 13.00 180.94790 Ta( 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 ) ( -0.8169202 ) 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 ) ( 0.8169202 ) 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 ) ( -0.8169202 ) 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 ) ( -0.8169202 ) 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 ) ( 0.8169202 ) 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 ) ( 0.8169202 ) 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 ) ( 0.8169202 ) 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 ) ( -0.8169202 ) 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 ) ( 0.8169202 ) 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 ) ( 0.8169202 ) 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 ) ( -0.8169202 ) 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 ) ( -0.8169202 ) 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 0.2040183), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2040183), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2040183), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2040183), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2040183), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2040183), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2040183), 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: 106267 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.40 Mb ( 762, 206) NL pseudopotentials 2.37 Mb ( 381, 408) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2954) G-vector shells 0.01 Mb ( 1310) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.58 Mb ( 762, 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 171.99252, renormalised to 172.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 75.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 29.3 secs total energy = -2199.21150657 Ry Harris-Foulkes estimate = -2202.83711226 Ry estimated scf accuracy < 4.66715982 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-03, avg # of iterations = 4.1 total cpu time spent up to now is 57.4 secs total energy = -2194.31896596 Ry Harris-Foulkes estimate = -2207.15136636 Ry estimated scf accuracy < 52.85901913 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-03, avg # of iterations = 4.5 total cpu time spent up to now is 86.6 secs total energy = -2200.33194357 Ry Harris-Foulkes estimate = -2202.61111205 Ry estimated scf accuracy < 12.57308671 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-03, avg # of iterations = 3.6 total cpu time spent up to now is 104.2 secs total energy = -2201.42593567 Ry Harris-Foulkes estimate = -2201.47052902 Ry estimated scf accuracy < 0.11761376 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-05, avg # of iterations = 6.0 total cpu time spent up to now is 137.5 secs total energy = -2201.44670409 Ry Harris-Foulkes estimate = -2201.54444870 Ry estimated scf accuracy < 1.26408788 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-05, avg # of iterations = 3.1 total cpu time spent up to now is 153.4 secs total energy = -2201.48504463 Ry Harris-Foulkes estimate = -2201.49277108 Ry estimated scf accuracy < 0.03988942 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-05, avg # of iterations = 2.4 total cpu time spent up to now is 168.1 secs total energy = -2201.48852944 Ry Harris-Foulkes estimate = -2201.48879989 Ry estimated scf accuracy < 0.00070791 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-07, avg # of iterations = 5.1 total cpu time spent up to now is 198.8 secs total energy = -2201.48899358 Ry Harris-Foulkes estimate = -2201.48937600 Ry estimated scf accuracy < 0.00264004 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-07, avg # of iterations = 3.0 total cpu time spent up to now is 215.8 secs total energy = -2201.48916697 Ry Harris-Foulkes estimate = -2201.48916923 Ry estimated scf accuracy < 0.00000828 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-09, avg # of iterations = 5.4 total cpu time spent up to now is 239.2 secs total energy = -2201.48916986 Ry Harris-Foulkes estimate = -2201.48917045 Ry estimated scf accuracy < 0.00000476 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-09, avg # of iterations = 1.1 total cpu time spent up to now is 252.3 secs total energy = -2201.48916997 Ry Harris-Foulkes estimate = -2201.48917007 Ry estimated scf accuracy < 0.00000063 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-10, avg # of iterations = 3.9 total cpu time spent up to now is 272.1 secs total energy = -2201.48917010 Ry Harris-Foulkes estimate = -2201.48917012 Ry estimated scf accuracy < 0.00000014 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-11, avg # of iterations = 1.1 total cpu time spent up to now is 285.7 secs total energy = -2201.48917010 Ry Harris-Foulkes estimate = -2201.48917011 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 3.4 total cpu time spent up to now is 303.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13237 PWs) bands (ev): -59.6237 -59.6237 -59.5962 -59.5962 -59.4944 -59.4944 -59.4944 -59.4944 -59.4879 -59.4879 -59.4879 -59.4879 -59.4565 -59.4565 -59.4356 -59.4356 -48.3870 -48.3870 -48.3718 -48.3718 -48.3426 -48.3426 -48.3271 -48.3271 -29.4384 -29.4384 -29.4140 -29.4140 -29.3696 -29.3696 -29.3631 -29.3631 -29.3209 -29.3209 -29.2445 -29.2445 -29.1861 -29.1861 -29.1122 -29.1122 -28.2878 -28.2878 -28.2762 -28.2762 -28.2281 -28.2281 -28.2236 -28.2236 -28.2023 -28.2023 -28.1629 -28.1629 -28.1084 -28.1084 -28.0295 -28.0295 -28.0221 -28.0221 -27.9980 -27.9980 -27.9552 -27.9552 -27.9291 -27.9291 -27.8976 -27.8976 -27.8382 -27.8382 -27.8229 -27.8229 -27.8214 -27.8214 -21.3259 -21.3259 -21.2800 -21.2800 -21.1969 -21.1969 -21.1477 -21.1477 -12.7412 -12.7412 -12.7143 -12.7143 -12.7093 -12.7093 -12.5811 -12.5811 -12.4970 -12.4970 -12.3605 -12.3605 -12.3581 -12.3581 -12.3250 -12.3250 10.9759 10.9759 13.4513 13.4513 13.7783 13.7783 14.7579 14.7579 14.9442 14.9442 15.3385 15.3385 15.3601 15.3601 15.3960 15.3960 15.4605 15.4605 15.4743 15.4743 15.9336 15.9336 16.0374 16.0374 16.3802 16.3802 16.5105 16.5105 16.7434 16.7434 16.7969 16.7969 16.8148 16.8148 16.8462 16.8462 16.9069 16.9069 17.1266 17.1266 17.1386 17.1386 17.1552 17.1552 17.2422 17.2422 17.6577 17.6577 17.7506 17.7506 17.8815 17.8815 18.0548 18.0548 18.1147 18.1147 18.2468 18.2468 18.3184 18.3184 18.8295 18.8295 18.9639 18.9639 19.0345 19.0345 19.1053 19.1053 19.1276 19.1276 19.1605 19.1605 19.2021 19.2021 19.3907 19.3907 19.4018 19.4018 19.4350 19.4350 19.4457 19.4457 19.5117 19.5117 19.5866 19.5866 19.5973 19.5973 19.7600 19.7600 19.8316 19.8316 19.8804 19.8804 20.0178 20.0178 20.5498 20.5498 20.5532 20.5532 20.9029 20.9029 20.9715 20.9715 21.2116 21.2116 21.2413 21.2413 21.3882 21.3883 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 0.9998 0.9998 0.9975 0.9975 0.9499 0.9499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2040 ( 13225 PWs) bands (ev): -59.6190 -59.6190 -59.6024 -59.6024 -59.4913 -59.4913 -59.4913 -59.4913 -59.4899 -59.4899 -59.4899 -59.4899 -59.4505 -59.4505 -59.4391 -59.4391 -48.3840 -48.3840 -48.3768 -48.3768 -48.3375 -48.3375 -48.3301 -48.3301 -29.4332 -29.4332 -29.4213 -29.4213 -29.3681 -29.3681 -29.3647 -29.3647 -29.3058 -29.3058 -29.2714 -29.2714 -29.1590 -29.1590 -29.1255 -29.1255 -28.2854 -28.2854 -28.2796 -28.2796 -28.2262 -28.2262 -28.2239 -28.2239 -28.1858 -28.1858 -28.1429 -28.1429 -28.1416 -28.1416 -28.0855 -28.0855 -27.9879 -27.9879 -27.9659 -27.9659 -27.9558 -27.9558 -27.9458 -27.9458 -27.8779 -27.8779 -27.8397 -27.8397 -27.8336 -27.8336 -27.8254 -27.8254 -21.3171 -21.3171 -21.2952 -21.2952 -21.1808 -21.1808 -21.1574 -21.1574 -12.7337 -12.7337 -12.7178 -12.7178 -12.6918 -12.6918 -12.6332 -12.6332 -12.4435 -12.4435 -12.3821 -12.3821 -12.3512 -12.3512 -12.3334 -12.3334 11.3257 11.3257 12.2912 12.2912 14.5444 14.5444 14.7074 14.7074 15.0245 15.0245 15.4110 15.4110 15.4171 15.4171 15.4449 15.4449 15.4778 15.4778 15.4836 15.4836 15.8571 15.8571 16.2448 16.2448 16.5051 16.5051 16.5736 16.5736 16.5812 16.5812 16.7035 16.7035 16.9261 16.9261 16.9490 16.9490 17.0762 17.0762 17.0879 17.0879 17.1275 17.1275 17.1392 17.1392 17.1539 17.1539 17.3640 17.3640 17.4244 17.4244 17.9761 17.9761 18.0727 18.0727 18.1611 18.1611 18.2690 18.2690 18.3410 18.3410 18.5480 18.5480 18.8029 18.8029 19.0615 19.0615 19.1845 19.1845 19.1950 19.1950 19.2216 19.2216 19.3330 19.3330 19.3600 19.3600 19.4341 19.4341 19.4869 19.4869 19.5081 19.5081 19.5366 19.5366 19.5420 19.5420 19.5669 19.5669 19.6346 19.6346 19.9805 19.9805 20.0365 20.0365 20.5178 20.5178 20.5421 20.5421 20.6788 20.6788 20.8469 20.8469 20.8660 20.8660 21.1176 21.1176 21.3040 21.3040 21.3312 21.3313 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 0.9857 0.9857 0.9695 0.9695 0.8183 0.8183 0.0013 0.0013 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 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 13261 PWs) bands (ev): -59.6140 -59.6140 -59.5923 -59.5923 -59.5036 -59.5036 -59.4977 -59.4977 -59.4947 -59.4947 -59.4899 -59.4899 -59.4573 -59.4573 -59.4343 -59.4343 -48.3844 -48.3844 -48.3692 -48.3692 -48.3453 -48.3453 -48.3297 -48.3297 -29.4229 -29.4229 -29.4041 -29.4041 -29.3624 -29.3624 -29.3616 -29.3616 -29.3107 -29.3107 -29.2450 -29.2450 -29.1941 -29.1941 -29.1185 -29.1185 -28.2855 -28.2855 -28.2690 -28.2690 -28.2186 -28.2186 -28.2126 -28.2126 -28.1929 -28.1929 -28.1676 -28.1676 -28.0992 -28.0992 -28.0386 -28.0386 -28.0241 -28.0241 -28.0039 -28.0039 -27.9695 -27.9695 -27.9268 -27.9268 -27.9079 -27.9079 -27.8576 -27.8576 -27.8440 -27.8440 -27.8207 -27.8207 -21.3178 -21.3178 -21.2727 -21.2727 -21.2044 -21.2044 -21.1565 -21.1565 -12.7371 -12.7371 -12.7151 -12.7151 -12.7015 -12.7015 -12.5635 -12.5635 -12.5124 -12.5124 -12.3710 -12.3710 -12.3554 -12.3554 -12.3314 -12.3314 11.2874 11.2874 13.6697 13.6697 13.9396 13.9396 14.8472 14.8472 14.9192 14.9192 15.1327 15.1327 15.2895 15.2895 15.3749 15.3749 15.6454 15.6454 15.8161 15.8161 15.9299 15.9299 16.1736 16.1736 16.3074 16.3074 16.4527 16.4527 16.7818 16.7818 16.8112 16.8112 16.8776 16.8776 16.9121 16.9121 16.9471 16.9471 17.1071 17.1071 17.1413 17.1413 17.1619 17.1619 17.1676 17.1676 17.5604 17.5604 17.6036 17.6036 17.6781 17.6781 17.8547 17.8547 17.8979 17.8979 18.0891 18.0891 18.2423 18.2423 18.5298 18.5298 18.6088 18.6088 18.9174 18.9174 18.9692 18.9692 19.0517 19.0517 19.1058 19.1058 19.1690 19.1690 19.2472 19.2472 19.3048 19.3048 19.4044 19.4044 19.4493 19.4493 19.4983 19.4983 19.6598 19.6598 19.7645 19.7645 19.9355 19.9355 20.1051 20.1051 20.2065 20.2065 20.2481 20.2481 20.4453 20.4453 20.5636 20.5636 20.9124 20.9124 20.9193 20.9193 20.9943 20.9943 21.1181 21.1181 21.2219 21.2219 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 0.9954 0.9954 0.4065 0.4065 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2040 ( 13260 PWs) bands (ev): -59.6104 -59.6104 -59.6002 -59.6002 -59.5019 -59.5019 -59.4988 -59.4988 -59.4930 -59.4930 -59.4911 -59.4911 -59.4502 -59.4502 -59.4385 -59.4385 -48.3815 -48.3815 -48.3744 -48.3744 -48.3400 -48.3400 -48.3327 -48.3327 -29.4188 -29.4188 -29.4096 -29.4096 -29.3613 -29.3613 -29.3608 -29.3608 -29.3001 -29.3001 -29.2710 -29.2710 -29.1659 -29.1659 -29.1320 -29.1320 -28.2817 -28.2817 -28.2735 -28.2735 -28.2159 -28.2159 -28.2127 -28.2127 -28.1788 -28.1788 -28.1534 -28.1534 -28.1280 -28.1280 -28.0901 -28.0901 -27.9942 -27.9942 -27.9744 -27.9744 -27.9678 -27.9678 -27.9403 -27.9403 -27.8914 -27.8914 -27.8609 -27.8609 -27.8448 -27.8448 -27.8305 -27.8305 -21.3094 -21.3094 -21.2881 -21.2881 -21.1883 -21.1883 -21.1657 -21.1657 -12.7332 -12.7332 -12.7191 -12.7191 -12.6804 -12.6804 -12.6207 -12.6207 -12.4543 -12.4543 -12.3928 -12.3928 -12.3509 -12.3509 -12.3361 -12.3361 11.6267 11.6267 12.5570 12.5570 14.6588 14.6588 14.8202 14.8202 14.9908 14.9908 15.1650 15.1650 15.4196 15.4196 15.4406 15.4406 15.5797 15.5797 15.6926 15.6926 15.9314 15.9314 16.2034 16.2034 16.4322 16.4322 16.5501 16.5501 16.6223 16.6223 16.7544 16.7544 16.9067 16.9067 16.9820 16.9820 17.0108 17.0108 17.1073 17.1073 17.1199 17.1199 17.1423 17.1423 17.3094 17.3094 17.4151 17.4151 17.4825 17.4825 17.7872 17.7872 17.8567 17.8567 17.9106 17.9106 18.1473 18.1473 18.1845 18.1845 18.5098 18.5098 18.6425 18.6425 18.7410 18.7410 18.9753 18.9753 19.0367 19.0367 19.0806 19.0806 19.1376 19.1376 19.1990 19.1990 19.3043 19.3043 19.3681 19.3681 19.5167 19.5167 19.6254 19.6254 19.6457 19.6457 19.7089 19.7089 19.9479 19.9479 19.9731 19.9731 20.1060 20.1060 20.1688 20.1688 20.5955 20.5955 20.8634 20.8634 20.8981 20.8981 20.9363 20.9363 21.0742 21.0742 21.1298 21.1298 21.2747 21.2747 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 0.9995 0.9995 0.9595 0.9595 0.0102 0.0102 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 0.3849-0.0000 ( 13266 PWs) bands (ev): -59.5945 -59.5945 -59.5787 -59.5787 -59.5249 -59.5249 -59.5142 -59.5142 -59.4950 -59.4950 -59.4910 -59.4910 -59.4569 -59.4569 -59.4310 -59.4310 -48.3778 -48.3778 -48.3625 -48.3625 -48.3521 -48.3521 -48.3365 -48.3365 -29.3972 -29.3972 -29.3846 -29.3846 -29.3624 -29.3624 -29.3324 -29.3324 -29.2828 -29.2828 -29.2459 -29.2459 -29.2176 -29.2176 -29.1364 -29.1364 -28.2835 -28.2835 -28.2527 -28.2527 -28.2095 -28.2095 -28.1902 -28.1902 -28.1568 -28.1568 -28.1486 -28.1486 -28.0853 -28.0853 -28.0662 -28.0662 -28.0291 -28.0291 -28.0185 -28.0185 -28.0025 -28.0025 -27.9557 -27.9557 -27.9147 -27.9147 -27.8897 -27.8897 -27.8861 -27.8861 -27.8197 -27.8197 -21.2972 -21.2972 -21.2536 -21.2536 -21.2239 -21.2239 -21.1786 -21.1786 -12.7451 -12.7451 -12.6967 -12.6967 -12.6806 -12.6806 -12.5465 -12.5465 -12.5274 -12.5274 -12.3928 -12.3928 -12.3738 -12.3738 -12.3253 -12.3253 12.1556 12.1556 14.2420 14.2420 14.3253 14.3253 14.5190 14.5190 14.8130 14.8130 15.1636 15.1636 15.1789 15.1789 15.4205 15.4205 15.6038 15.6038 15.9393 15.9393 16.3459 16.3459 16.4204 16.4204 16.4647 16.4647 16.4710 16.4710 16.5884 16.5884 16.7709 16.7709 17.0140 17.0140 17.0464 17.0464 17.0847 17.0847 17.1004 17.1004 17.1444 17.1444 17.1617 17.1617 17.1869 17.1869 17.2899 17.2899 17.3411 17.3411 17.3545 17.3545 17.4359 17.4359 17.7294 17.7294 17.8155 17.8155 17.8803 17.8803 18.1075 18.1075 18.1412 18.1412 18.4121 18.4121 18.5985 18.5985 18.8837 18.8837 19.1441 19.1441 19.1489 19.1489 19.3221 19.3221 19.4382 19.4382 19.4755 19.4755 19.5405 19.5405 19.6858 19.6858 19.6928 19.6928 19.9066 19.9066 19.9539 19.9539 19.9826 19.9826 20.1603 20.1603 20.3003 20.3003 20.3128 20.3128 20.6603 20.6603 20.6808 20.6808 20.8911 20.8911 20.9649 20.9649 21.1848 21.1848 21.3104 21.3104 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 0.9993 0.9993 0.9989 0.9989 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2040 ( 13272 PWs) bands (ev): -59.5912 -59.5912 -59.5829 -59.5829 -59.5245 -59.5245 -59.5185 -59.5185 -59.4935 -59.4935 -59.4921 -59.4921 -59.4486 -59.4486 -59.4366 -59.4366 -48.3752 -48.3752 -48.3685 -48.3685 -48.3460 -48.3460 -48.3391 -48.3391 -29.3942 -29.3942 -29.3881 -29.3881 -29.3541 -29.3541 -29.3387 -29.3387 -29.2808 -29.2808 -29.2681 -29.2681 -29.1853 -29.1853 -29.1502 -29.1502 -28.2761 -28.2761 -28.2612 -28.2612 -28.1980 -28.1980 -28.1879 -28.1879 -28.1531 -28.1531 -28.1394 -28.1394 -28.1170 -28.1170 -28.0989 -28.0989 -28.0173 -28.0173 -28.0060 -28.0060 -27.9790 -27.9790 -27.9483 -27.9483 -27.9279 -27.9279 -27.9039 -27.9039 -27.8622 -27.8622 -27.8324 -27.8324 -21.2900 -21.2900 -21.2708 -21.2708 -21.2063 -21.2063 -21.1863 -21.1863 -12.7383 -12.7383 -12.7171 -12.7171 -12.6498 -12.6498 -12.5950 -12.5950 -12.4787 -12.4787 -12.4239 -12.4239 -12.3534 -12.3534 -12.3324 -12.3324 12.4631 12.4631 13.2864 13.2864 14.6004 14.6004 14.7541 14.7541 14.9563 14.9563 15.1102 15.1102 15.2509 15.2509 15.4767 15.4767 15.6105 15.6105 16.0253 16.0253 16.0796 16.0796 16.2031 16.2031 16.5635 16.5635 16.6322 16.6322 16.6758 16.6758 16.7574 16.7574 16.8609 16.8609 16.9357 16.9357 17.0493 17.0493 17.1352 17.1352 17.1561 17.1561 17.2349 17.2349 17.2618 17.2618 17.2970 17.2970 17.3738 17.3738 17.3965 17.3965 17.5049 17.5049 17.6474 17.6474 17.8592 17.8592 18.0028 18.0028 18.1897 18.1897 18.2720 18.2720 18.3474 18.3474 18.6954 18.6954 18.8261 18.8261 18.9644 18.9644 19.0536 19.0536 19.1256 19.1256 19.2277 19.2277 19.2990 19.2990 19.5404 19.5404 19.7108 19.7108 19.7922 19.7922 19.8595 19.8595 20.0026 20.0026 20.0737 20.0737 20.2253 20.2253 20.2983 20.2983 20.3770 20.3770 20.5955 20.5955 20.6337 20.6337 20.8606 20.8606 21.0077 21.0077 21.1078 21.1078 21.3342 21.3342 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 0.9998 0.9998 0.7422 0.7422 0.0151 0.0151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13300 PWs) bands (ev): -59.5811 -59.5811 -59.5710 -59.5710 -59.5426 -59.5426 -59.5237 -59.5237 -59.4969 -59.4969 -59.4916 -59.4916 -59.4562 -59.4562 -59.4333 -59.4333 -48.3724 -48.3724 -48.3576 -48.3576 -48.3570 -48.3570 -48.3420 -48.3420 -29.3889 -29.3889 -29.3734 -29.3734 -29.3645 -29.3645 -29.2982 -29.2982 -29.2711 -29.2711 -29.2458 -29.2458 -29.2363 -29.2363 -29.1507 -29.1507 -28.2835 -28.2835 -28.2419 -28.2419 -28.2133 -28.2133 -28.1752 -28.1752 -28.1272 -28.1272 -28.1046 -28.1046 -28.0835 -28.0835 -28.0760 -28.0760 -28.0511 -28.0511 -28.0369 -28.0369 -28.0300 -28.0300 -27.9811 -27.9811 -27.9175 -27.9175 -27.9038 -27.9038 -27.9000 -27.9000 -27.8194 -27.8194 -21.2809 -21.2809 -21.2398 -21.2398 -21.2378 -21.2378 -21.1958 -21.1958 -12.7504 -12.7504 -12.6848 -12.6848 -12.6647 -12.6647 -12.5691 -12.5691 -12.5056 -12.5056 -12.4049 -12.4049 -12.3897 -12.3897 -12.3196 -12.3196 13.2467 13.2467 13.5255 13.5255 14.6126 14.6126 14.7653 14.7653 14.9186 14.9186 14.9203 14.9203 15.0711 15.0711 15.2526 15.2526 15.5557 15.5557 16.1792 16.1792 16.4180 16.4180 16.4897 16.4897 16.6131 16.6131 16.7289 16.7289 16.7801 16.7801 16.8332 16.8332 16.9033 16.9033 16.9239 16.9239 16.9365 16.9365 16.9890 16.9890 17.1965 17.1965 17.1973 17.1973 17.2402 17.2402 17.3011 17.3011 17.3947 17.3947 17.4407 17.4407 17.4982 17.4982 17.4996 17.4996 17.5411 17.5411 17.6873 17.6873 17.7425 17.7425 17.8904 17.8904 17.8923 17.8923 18.1997 18.1997 19.0589 19.0589 19.2050 19.2050 19.3155 19.3155 19.4576 19.4576 19.5000 19.5000 19.5353 19.5353 19.6494 19.6494 19.7013 19.7013 19.7040 19.7040 19.7514 19.7514 19.7684 19.7684 20.0393 20.0393 20.0817 20.0817 20.2336 20.2336 20.4809 20.4809 20.5165 20.5165 20.6699 20.6699 20.7584 20.7584 20.9259 20.9259 21.1384 21.1384 21.1593 21.1593 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 0.9387 0.9387 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2040 ( 13286 PWs) bands (ev): -59.5773 -59.5773 -59.5707 -59.5707 -59.5400 -59.5400 -59.5302 -59.5302 -59.4953 -59.4953 -59.4922 -59.4922 -59.4515 -59.4515 -59.4349 -59.4349 -48.3704 -48.3704 -48.3649 -48.3649 -48.3496 -48.3496 -48.3440 -48.3440 -29.3856 -29.3856 -29.3787 -29.3787 -29.3510 -29.3510 -29.3210 -29.3210 -29.2677 -29.2677 -29.2593 -29.2593 -29.2010 -29.2010 -29.1648 -29.1648 -28.2742 -28.2742 -28.2545 -28.2545 -28.1961 -28.1961 -28.1727 -28.1727 -28.1393 -28.1393 -28.1146 -28.1146 -28.0932 -28.0932 -28.0817 -28.0817 -28.0527 -28.0527 -28.0502 -28.0502 -27.9916 -27.9916 -27.9609 -27.9609 -27.9452 -27.9452 -27.9175 -27.9175 -27.8671 -27.8671 -27.8329 -27.8329 -21.2752 -21.2752 -21.2598 -21.2598 -21.2176 -21.2176 -21.2017 -21.2017 -12.7418 -12.7418 -12.7150 -12.7150 -12.6288 -12.6288 -12.5833 -12.5833 -12.4909 -12.4909 -12.4453 -12.4453 -12.3555 -12.3555 -12.3284 -12.3284 13.5073 13.5073 13.7374 13.7374 14.2068 14.2068 14.2835 14.2835 14.9064 14.9064 14.9664 14.9664 15.1612 15.1612 15.3667 15.3667 15.7672 15.7672 16.2366 16.2366 16.3013 16.3013 16.3995 16.3995 16.6491 16.6491 16.7417 16.7417 16.7573 16.7573 16.7975 16.7975 16.8189 16.8189 16.8336 16.8336 17.0222 17.0222 17.0683 17.0683 17.1020 17.1020 17.1573 17.1573 17.2335 17.2335 17.3020 17.3020 17.3257 17.3257 17.3451 17.3451 17.3583 17.3583 17.6179 17.6179 17.6660 17.6660 17.7128 17.7128 17.7949 17.7949 17.8862 17.8862 18.2752 18.2752 18.5280 18.5280 18.8786 18.8786 18.9445 18.9445 19.1745 19.1745 19.2577 19.2577 19.3682 19.3682 19.3918 19.3918 19.6555 19.6555 19.7216 19.7216 19.7673 19.7673 19.7993 19.7993 19.9421 19.9421 20.0548 20.0548 20.1398 20.1398 20.2137 20.2137 20.3287 20.3287 20.5889 20.5889 20.7751 20.7751 20.8331 20.8331 21.0629 21.0629 21.1195 21.1195 21.5004 21.5004 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 0.9931 0.9931 0.2412 0.2412 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 13265 PWs) bands (ev): -59.6000 -59.6000 -59.5851 -59.5851 -59.5194 -59.5194 -59.5089 -59.5089 -59.4928 -59.4928 -59.4914 -59.4914 -59.4572 -59.4572 -59.4310 -59.4310 -48.3797 -48.3797 -48.3644 -48.3644 -48.3501 -48.3501 -48.3345 -48.3345 -29.4010 -29.4010 -29.3902 -29.3902 -29.3621 -29.3621 -29.3432 -29.3432 -29.2910 -29.2910 -29.2457 -29.2457 -29.2103 -29.2103 -29.1309 -29.1309 -28.2826 -28.2826 -28.2604 -28.2604 -28.2058 -28.2058 -28.1957 -28.1957 -28.1689 -28.1689 -28.1625 -28.1625 -28.0866 -28.0866 -28.0597 -28.0597 -28.0269 -28.0269 -28.0162 -28.0162 -27.9833 -27.9833 -27.9475 -27.9475 -27.9145 -27.9145 -27.8911 -27.8911 -27.8660 -27.8660 -27.8234 -27.8234 -21.3033 -21.3033 -21.2593 -21.2593 -21.2181 -21.2181 -21.1721 -21.1721 -12.7465 -12.7465 -12.7012 -12.7012 -12.6827 -12.6827 -12.5402 -12.5402 -12.5336 -12.5336 -12.3912 -12.3912 -12.3680 -12.3680 -12.3246 -12.3246 11.8773 11.8773 14.0613 14.0613 14.2187 14.2187 14.8052 14.8052 14.8504 14.8504 15.0192 15.0192 15.3317 15.3317 15.4415 15.4415 15.5601 15.5601 15.8275 15.8275 16.1695 16.1695 16.3462 16.3462 16.3952 16.3952 16.5084 16.5084 16.6272 16.6272 16.8315 16.8315 16.9241 16.9241 17.0087 17.0087 17.0384 17.0384 17.0807 17.0807 17.1149 17.1149 17.2434 17.2434 17.3061 17.3061 17.3618 17.3618 17.3914 17.3914 17.4986 17.4986 17.6313 17.6313 17.6898 17.6898 17.8015 17.8015 17.9197 17.9197 18.1091 18.1091 18.4191 18.4191 18.6019 18.6019 18.6478 18.6478 18.9759 18.9759 19.0308 19.0308 19.1146 19.1146 19.2063 19.2063 19.2796 19.2796 19.3942 19.3942 19.4338 19.4338 19.5719 19.5719 19.8707 19.8707 20.0287 20.0287 20.0424 20.0424 20.0763 20.0763 20.1019 20.1019 20.3265 20.3265 20.5763 20.5763 20.6188 20.6188 20.8060 20.8060 20.8218 20.8218 20.9067 20.9067 20.9370 20.9370 21.4409 21.4409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9327 0.9327 0.0596 0.0596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2040 ( 13278 PWs) bands (ev): -59.5969 -59.5969 -59.5876 -59.5876 -59.5184 -59.5184 -59.5127 -59.5127 -59.4945 -59.4945 -59.4932 -59.4932 -59.4487 -59.4487 -59.4380 -59.4380 -48.3771 -48.3771 -48.3701 -48.3701 -48.3443 -48.3443 -48.3373 -48.3373 -29.3984 -29.3984 -29.3931 -29.3931 -29.3561 -29.3561 -29.3466 -29.3466 -29.2871 -29.2871 -29.2695 -29.2695 -29.1793 -29.1793 -29.1445 -29.1445 -28.2773 -28.2773 -28.2651 -28.2651 -28.1995 -28.1995 -28.1946 -28.1946 -28.1606 -28.1606 -28.1529 -28.1529 -28.1177 -28.1177 -28.0963 -28.0963 -28.0081 -28.0081 -27.9957 -27.9957 -27.9752 -27.9752 -27.9428 -27.9428 -27.9196 -27.9196 -27.8920 -27.8920 -27.8587 -27.8587 -27.8351 -27.8351 -21.2956 -21.2956 -21.2757 -21.2757 -21.2013 -21.2013 -21.1803 -21.1803 -12.7469 -12.7469 -12.7009 -12.7009 -12.6680 -12.6680 -12.5969 -12.5969 -12.4767 -12.4767 -12.4048 -12.4048 -12.3705 -12.3705 -12.3236 -12.3236 12.1954 12.1954 13.0548 13.0548 14.7932 14.7932 14.8670 14.8670 14.9505 14.9505 15.0465 15.0465 15.2047 15.2047 15.3935 15.3935 15.8278 15.8278 15.8645 15.8645 16.0726 16.0726 16.1780 16.1780 16.4550 16.4550 16.5542 16.5542 16.6131 16.6131 16.8387 16.8387 16.8539 16.8539 16.9730 16.9730 17.0264 17.0264 17.0508 17.0508 17.1499 17.1499 17.1732 17.1732 17.3052 17.3052 17.3609 17.3609 17.4796 17.4796 17.5454 17.5454 17.6700 17.6700 17.7450 17.7450 17.8684 17.8684 17.9390 17.9390 18.3729 18.3729 18.3893 18.3893 18.4541 18.4541 18.6472 18.6472 18.8883 18.8883 18.9684 18.9684 19.0296 19.0296 19.0827 19.0827 19.2243 19.2243 19.2586 19.2586 19.4195 19.4195 19.6042 19.6042 19.7979 19.7979 19.9703 19.9703 20.0232 20.0232 20.1297 20.1297 20.1799 20.1799 20.2651 20.2651 20.5154 20.5154 20.7462 20.7462 20.8373 20.8373 20.8913 20.8913 21.0174 21.0174 21.1387 21.1387 21.2523 21.2523 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 0.7872 0.7872 0.2298 0.2298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13304 PWs) bands (ev): -59.5831 -59.5831 -59.5696 -59.5696 -59.5438 -59.5438 -59.5261 -59.5261 -59.4944 -59.4944 -59.4930 -59.4930 -59.4589 -59.4589 -59.4293 -59.4293 -48.3724 -48.3724 -48.3576 -48.3576 -48.3570 -48.3570 -48.3420 -48.3420 -29.3838 -29.3838 -29.3749 -29.3749 -29.3638 -29.3638 -29.3064 -29.3064 -29.2664 -29.2664 -29.2464 -29.2464 -29.2376 -29.2376 -29.1498 -29.1498 -28.2829 -28.2829 -28.2490 -28.2490 -28.1990 -28.1990 -28.1831 -28.1831 -28.1411 -28.1411 -28.1070 -28.1070 -28.0885 -28.0885 -28.0692 -28.0692 -28.0450 -28.0450 -28.0303 -28.0303 -28.0156 -28.0156 -27.9756 -27.9756 -27.9434 -27.9434 -27.9005 -27.9005 -27.8885 -27.8885 -27.8261 -27.8261 -21.2813 -21.2813 -21.2401 -21.2401 -21.2376 -21.2376 -21.1954 -21.1954 -12.7602 -12.7602 -12.6767 -12.6767 -12.6625 -12.6625 -12.5535 -12.5535 -12.5196 -12.5196 -12.4107 -12.4107 -12.3941 -12.3941 -12.3114 -12.3114 12.9173 12.9173 14.1261 14.1261 14.6058 14.6058 14.6662 14.6662 14.7459 14.7459 15.0369 15.0369 15.0659 15.0659 15.2898 15.2898 15.4182 15.4182 16.0411 16.0411 16.4708 16.4708 16.5348 16.5348 16.5922 16.5922 16.6392 16.6392 16.6752 16.6752 16.7948 16.7948 16.8700 16.8700 16.9801 16.9801 17.0337 17.0337 17.0992 17.0992 17.1551 17.1551 17.1890 17.1890 17.2809 17.2809 17.3102 17.3102 17.4003 17.4003 17.4303 17.4303 17.4598 17.4598 17.5700 17.5700 17.6437 17.6437 17.7116 17.7116 17.7854 17.7854 17.9479 17.9479 18.0305 18.0305 18.2017 18.2017 18.8646 18.8646 18.9753 18.9753 19.0769 19.0769 19.2212 19.2212 19.3136 19.3136 19.5224 19.5224 19.5718 19.5718 19.7418 19.7418 19.8750 19.8750 19.9236 19.9236 19.9608 19.9608 20.0879 20.0879 20.1976 20.1976 20.3469 20.3469 20.5847 20.5847 20.6553 20.6553 20.7057 20.7057 20.8062 20.8062 20.9047 20.9047 21.0715 21.0715 21.4028 21.4028 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 0.8225 0.8225 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 k = 0.1667 0.4811 0.2040 ( 13284 PWs) bands (ev): -59.5773 -59.5773 -59.5717 -59.5717 -59.5399 -59.5399 -59.5316 -59.5316 -59.4937 -59.4937 -59.4936 -59.4936 -59.4496 -59.4496 -59.4349 -59.4349 -48.3704 -48.3704 -48.3649 -48.3649 -48.3496 -48.3496 -48.3441 -48.3441 -29.3817 -29.3817 -29.3774 -29.3774 -29.3522 -29.3522 -29.3246 -29.3246 -29.2669 -29.2669 -29.2622 -29.2622 -29.2003 -29.2003 -29.1639 -29.1639 -28.2760 -28.2760 -28.2537 -28.2537 -28.1924 -28.1924 -28.1763 -28.1763 -28.1459 -28.1459 -28.1214 -28.1214 -28.0959 -28.0959 -28.0851 -28.0851 -28.0435 -28.0435 -28.0250 -28.0250 -27.9967 -27.9967 -27.9618 -27.9618 -27.9511 -27.9511 -27.9107 -27.9107 -27.8698 -27.8698 -27.8391 -27.8391 -21.2756 -21.2756 -21.2600 -21.2600 -21.2174 -21.2174 -21.2014 -21.2014 -12.7607 -12.7607 -12.6844 -12.6844 -12.6486 -12.6486 -12.5624 -12.5624 -12.5102 -12.5102 -12.4251 -12.4251 -12.3874 -12.3874 -12.3101 -12.3101 13.1898 13.1898 13.8851 13.8851 14.3192 14.3192 14.6719 14.6719 14.8338 14.8338 14.9870 14.9870 15.1134 15.1134 15.2633 15.2633 15.7678 15.7678 16.1092 16.1092 16.2691 16.2691 16.4119 16.4119 16.5751 16.5751 16.6155 16.6155 16.7715 16.7715 16.7895 16.7895 16.8543 16.8543 16.8808 16.8808 17.0350 17.0350 17.0796 17.0796 17.1017 17.1017 17.1397 17.1397 17.1907 17.1907 17.2665 17.2665 17.3311 17.3311 17.3814 17.3814 17.4313 17.4313 17.5620 17.5620 17.7375 17.7375 17.8034 17.8034 17.8713 17.8713 18.1103 18.1103 18.3112 18.3112 18.4412 18.4412 18.7573 18.7573 18.8272 18.8272 18.9344 18.9344 19.1280 19.1280 19.2966 19.2966 19.3815 19.3815 19.4712 19.4712 19.6529 19.6529 19.9380 19.9380 20.0404 20.0404 20.0790 20.0790 20.1112 20.1112 20.1715 20.1715 20.4576 20.4576 20.4826 20.4826 20.6181 20.6181 20.7309 20.7309 20.8647 20.8647 20.9062 20.9062 21.0955 21.0955 21.3969 21.3969 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 0.9998 0.9998 0.0179 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13329 PWs) bands (ev): -59.5690 -59.5690 -59.5622 -59.5622 -59.5622 -59.5622 -59.5375 -59.5375 -59.4928 -59.4928 -59.4928 -59.4928 -59.4607 -59.4607 -59.4279 -59.4279 -48.3650 -48.3650 -48.3650 -48.3650 -48.3495 -48.3495 -48.3495 -48.3495 -29.3721 -29.3721 -29.3700 -29.3700 -29.3674 -29.3674 -29.2856 -29.2856 -29.2578 -29.2578 -29.2566 -29.2566 -29.2462 -29.2462 -29.1583 -29.1583 -28.2850 -28.2850 -28.2387 -28.2387 -28.2124 -28.2124 -28.1616 -28.1616 -28.1399 -28.1399 -28.1013 -28.1013 -28.0706 -28.0706 -28.0554 -28.0554 -28.0472 -28.0472 -28.0431 -28.0431 -28.0256 -28.0256 -27.9818 -27.9818 -27.9770 -27.9770 -27.8962 -27.8962 -27.8945 -27.8945 -27.8327 -27.8327 -21.2613 -21.2613 -21.2592 -21.2592 -21.2183 -21.2183 -21.2161 -21.2161 -12.7703 -12.7703 -12.6720 -12.6720 -12.6424 -12.6424 -12.5443 -12.5443 -12.5276 -12.5276 -12.4296 -12.4296 -12.4004 -12.4004 -12.3022 -12.3022 13.8436 13.8436 13.9306 13.9306 14.0738 14.0738 14.8780 14.8780 14.9112 14.9112 15.0570 15.0570 15.0758 15.0758 15.0989 15.0989 15.2602 15.2602 15.9171 15.9171 16.5519 16.5519 16.5628 16.5628 16.7010 16.7010 16.7063 16.7063 16.7388 16.7388 16.8680 16.8680 16.9041 16.9041 17.0315 17.0315 17.0349 17.0349 17.0368 17.0368 17.0986 17.0986 17.2514 17.2514 17.2522 17.2522 17.2987 17.2987 17.3673 17.3673 17.4775 17.4775 17.4844 17.4844 17.5874 17.5874 17.5964 17.5964 17.6168 17.6168 17.7679 17.7679 17.8083 17.8083 17.8608 17.8608 18.2468 18.2468 18.7590 18.7590 18.8400 18.8400 18.8565 18.8565 18.9648 18.9648 18.9706 18.9706 19.3939 19.3939 19.8136 19.8136 19.8920 19.8920 20.0599 20.0599 20.0805 20.0805 20.1045 20.1045 20.1275 20.1275 20.3917 20.3917 20.4278 20.4278 20.4469 20.4469 20.5027 20.5027 20.8610 20.8610 20.9881 20.9881 20.9955 20.9955 21.0110 21.0110 21.4053 21.4053 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 0.2040 ( 13287 PWs) bands (ev): -59.5602 -59.5602 -59.5590 -59.5590 -59.5590 -59.5590 -59.5440 -59.5440 -59.4939 -59.4939 -59.4939 -59.4939 -59.4506 -59.4506 -59.4335 -59.4335 -48.3651 -48.3651 -48.3651 -48.3650 -48.3495 -48.3495 -48.3495 -48.3495 -29.3721 -29.3721 -29.3720 -29.3720 -29.3528 -29.3528 -29.3187 -29.3187 -29.2582 -29.2582 -29.2566 -29.2566 -29.2109 -29.2109 -29.1727 -29.1727 -28.2783 -28.2783 -28.2449 -28.2449 -28.2000 -28.2000 -28.1581 -28.1581 -28.1568 -28.1568 -28.1060 -28.1060 -28.0908 -28.0908 -28.0472 -28.0472 -28.0470 -28.0470 -28.0324 -28.0324 -28.0235 -28.0235 -27.9955 -27.9955 -27.9504 -27.9504 -27.9101 -27.9101 -27.8754 -27.8754 -27.8455 -27.8455 -21.2612 -21.2612 -21.2590 -21.2590 -21.2184 -21.2184 -21.2162 -21.2162 -12.7726 -12.7726 -12.6671 -12.6671 -12.6414 -12.6414 -12.5417 -12.5417 -12.5291 -12.5291 -12.4306 -12.4306 -12.4079 -12.4079 -12.2984 -12.2984 14.0572 14.0572 14.1251 14.1251 14.2143 14.2143 14.5794 14.5794 14.5969 14.5969 14.6875 14.6875 15.1416 15.1416 15.1736 15.1736 15.8026 15.8026 16.0213 16.0213 16.3711 16.3711 16.3897 16.3897 16.5554 16.5554 16.6213 16.6213 16.8322 16.8322 16.8584 16.8584 16.9173 16.9173 16.9398 16.9398 16.9625 16.9625 16.9678 16.9678 17.0364 17.0364 17.0660 17.0660 17.1851 17.1851 17.2039 17.2039 17.3088 17.3088 17.3093 17.3093 17.5334 17.5334 17.6059 17.6059 17.6118 17.6118 17.7457 17.7457 18.0035 18.0035 18.0893 18.0893 18.1862 18.1862 18.4595 18.4595 18.6667 18.6667 18.6678 18.6678 18.7134 18.7134 19.0805 19.0805 19.1879 19.1879 19.2648 19.2648 19.6333 19.6333 19.6379 19.6379 20.0333 20.0333 20.0885 20.0885 20.2883 20.2883 20.3022 20.3022 20.3780 20.3780 20.4576 20.4576 20.4730 20.4730 20.5323 20.5323 20.8311 20.8311 20.9104 20.9104 20.9105 20.9105 20.9822 20.9822 21.3749 21.3749 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 0.9817 0.9817 0.1581 0.1581 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 19.2421 ev ! total energy = -2201.48917011 Ry Harris-Foulkes estimate = -2201.48917011 Ry estimated scf accuracy < 2.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -784.72783108 Ry hartree contribution = 486.26185980 Ry xc contribution = -344.71475837 Ry ewald contribution = -1558.30756710 Ry smearing contrib. (-TS) = -0.00087336 Ry convergence has been achieved in 14 iterations Writing output data file TaMn2.save init_run : 5.90s CPU 6.03s WALL ( 1 calls) electrons : 293.64s CPU 296.13s WALL ( 1 calls) Called by init_run: wfcinit : 5.38s CPU 5.45s WALL ( 1 calls) potinit : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 264.82s CPU 267.03s WALL ( 14 calls) sum_band : 26.67s CPU 26.90s WALL ( 14 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.08s CPU 0.08s WALL ( 15 calls) newd : 2.03s CPU 2.07s WALL ( 15 calls) mix_rho : 0.08s CPU 0.09s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.56s WALL ( 406 calls) cegterg : 255.39s CPU 257.48s WALL ( 196 calls) Called by sum_band: sum_band:bec : 1.16s CPU 1.13s WALL ( 196 calls) addusdens : 0.56s CPU 0.57s WALL ( 14 calls) Called by *egterg: h_psi : 130.05s CPU 131.06s WALL ( 912 calls) s_psi : 12.50s CPU 12.53s WALL ( 912 calls) g_psi : 0.36s CPU 0.34s WALL ( 702 calls) cdiaghg : 75.68s CPU 76.81s WALL ( 898 calls) cegterg:over : 15.48s CPU 15.48s WALL ( 702 calls) cegterg:upda : 12.81s CPU 12.87s WALL ( 702 calls) cegterg:last : 4.90s CPU 4.86s WALL ( 196 calls) cdiaghg:chol : 5.14s CPU 5.24s WALL ( 898 calls) cdiaghg:inve : 3.95s CPU 4.04s WALL ( 898 calls) cdiaghg:para : 7.36s CPU 7.42s WALL ( 1796 calls) Called by h_psi: h_psi:vloc : 97.30s CPU 98.21s WALL ( 912 calls) h_psi:vnl : 32.01s CPU 32.06s WALL ( 912 calls) add_vuspsi : 17.28s CPU 17.24s WALL ( 912 calls) General routines calbec : 20.08s CPU 20.21s WALL ( 1108 calls) fft : 0.11s CPU 0.11s WALL ( 281 calls) fftw : 109.23s CPU 110.23s WALL ( 518748 calls) Parallel routines fft_scatter : 31.26s CPU 31.94s WALL ( 519029 calls) PWSCF : 5m 5.88s CPU 5m10.42s WALL This run was terminated on: 20:27:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=