Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:11:47 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 53 31 9 3551 1556 245 Max 54 32 10 3560 1584 250 Sum 1941 1125 333 128095 56487 8853 bravais-lattice index = 14 lattice parameter (alat) = 8.7035 a.u. unit-cell volume = 1301.5521 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.703511 celldm(2)= 1.000000 celldm(3)= 1.974141 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.974141 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.506549 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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. # 3 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) Te 6.00 127.60000 Te( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9870704 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9870704 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9870704 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9870704 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9870704 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9870704 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9870704 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9870704 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 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 0.1688498), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1688498), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1688498), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1688498), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1688498), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1688498), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1688498), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1688498), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1688498), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1688498), wk = 0.0185185 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 = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 128095 G-vectors FFT dimensions: ( 50, 50, 100) Smooth grid: 56487 G-vectors FFT dimensions: ( 40, 40, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.87 Mb ( 406, 140) NL pseudopotentials 1.15 Mb ( 203, 372) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.03 Mb ( 3560) G-vector shells 0.01 Mb ( 1675) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.47 Mb ( 406, 560) Each subspace H/S matrix 0.30 Mb ( 140, 140) Each matrix 1.59 Mb ( 372, 2, 140) Arrays for rho mixing 0.92 Mb ( 7500, 8) Initial potential from superposition of free atoms starting charge 115.99741, renormalised to 116.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 58.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 16.4 secs total energy = -686.30053015 Ry Harris-Foulkes estimate = -691.38110728 Ry estimated scf accuracy < 6.63446117 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-03, avg # of iterations = 3.2 total cpu time spent up to now is 31.2 secs total energy = -681.15002138 Ry Harris-Foulkes estimate = -700.18845845 Ry estimated scf accuracy < 73.59281830 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-03, avg # of iterations = 3.2 total cpu time spent up to now is 42.0 secs total energy = -688.98959251 Ry Harris-Foulkes estimate = -691.28948937 Ry estimated scf accuracy < 9.10229990 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-03, avg # of iterations = 2.8 total cpu time spent up to now is 51.7 secs total energy = -690.20849680 Ry Harris-Foulkes estimate = -690.24246495 Ry estimated scf accuracy < 0.24455763 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 4.0 total cpu time spent up to now is 68.9 secs total energy = -690.37235986 Ry Harris-Foulkes estimate = -690.42682073 Ry estimated scf accuracy < 0.18981818 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 1.1 total cpu time spent up to now is 76.7 secs total energy = -690.38906832 Ry Harris-Foulkes estimate = -690.39404291 Ry estimated scf accuracy < 0.01243285 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 4.0 total cpu time spent up to now is 93.7 secs total energy = -690.39937631 Ry Harris-Foulkes estimate = -690.40182029 Ry estimated scf accuracy < 0.01266973 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 1.0 total cpu time spent up to now is 101.5 secs total energy = -690.39878976 Ry Harris-Foulkes estimate = -690.40009799 Ry estimated scf accuracy < 0.00566985 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-06, avg # of iterations = 2.0 total cpu time spent up to now is 111.1 secs total energy = -690.39915678 Ry Harris-Foulkes estimate = -690.39943951 Ry estimated scf accuracy < 0.00158923 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 1.2 total cpu time spent up to now is 119.1 secs total energy = -690.39893410 Ry Harris-Foulkes estimate = -690.39920708 Ry estimated scf accuracy < 0.00094347 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-07, avg # of iterations = 3.0 total cpu time spent up to now is 128.8 secs total energy = -690.39898982 Ry Harris-Foulkes estimate = -690.39904626 Ry estimated scf accuracy < 0.00021414 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-07, avg # of iterations = 3.4 total cpu time spent up to now is 140.4 secs total energy = -690.39903807 Ry Harris-Foulkes estimate = -690.39904363 Ry estimated scf accuracy < 0.00001809 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-08, avg # of iterations = 4.0 total cpu time spent up to now is 153.2 secs total energy = -690.39904315 Ry Harris-Foulkes estimate = -690.39904390 Ry estimated scf accuracy < 0.00000186 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-09, avg # of iterations = 4.0 total cpu time spent up to now is 166.5 secs total energy = -690.39904393 Ry Harris-Foulkes estimate = -690.39904406 Ry estimated scf accuracy < 0.00000028 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-10, avg # of iterations = 3.9 total cpu time spent up to now is 177.8 secs total energy = -690.39904398 Ry Harris-Foulkes estimate = -690.39904399 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-11, avg # of iterations = 3.8 total cpu time spent up to now is 190.0 secs total energy = -690.39904400 Ry Harris-Foulkes estimate = -690.39904400 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-12, avg # of iterations = 2.3 total cpu time spent up to now is 198.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7081 PWs) bands (ev): -13.2059 -13.2059 -12.8204 -12.8204 -11.4881 -11.4881 -10.8637 -10.8637 -10.6829 -10.6829 -10.6742 -10.6742 -10.3736 -10.3736 -10.3733 -10.3733 -9.9668 -9.9668 -9.9423 -9.9423 -9.7917 -9.7917 -9.7881 -9.7881 -3.2789 -3.2789 -2.7958 -2.7958 0.5634 0.5634 0.9530 0.9530 1.0875 1.0875 1.2412 1.2412 1.8569 1.8569 2.0545 2.0545 2.3416 2.3416 2.4110 2.4110 2.6173 2.6173 2.7110 2.7110 2.9206 2.9206 3.1130 3.1130 3.1373 3.1373 3.3954 3.3954 3.3990 3.3990 3.6645 3.6645 3.8068 3.8068 3.8408 3.8408 3.8433 3.8433 3.8503 3.8503 3.8512 3.8512 3.9096 3.9096 4.9664 4.9664 4.9768 4.9768 4.9842 4.9842 4.9845 4.9845 5.3758 5.3758 5.7274 5.7274 5.7328 5.7328 5.8904 5.8904 6.0931 6.0931 6.3048 6.3048 6.3306 6.3306 6.9625 6.9625 7.0329 7.0329 7.5352 7.5352 7.5901 7.5901 7.7484 7.7484 7.7989 7.7989 7.8383 7.8383 7.8576 7.8576 8.0116 8.0116 8.2305 8.2305 8.2378 8.2378 8.3039 8.3039 8.3577 8.3577 8.7485 8.7485 8.8074 8.8074 9.3150 9.3150 9.4163 9.4163 9.4494 9.4494 9.6062 9.6062 9.9694 9.9694 10.0481 10.0481 10.0568 10.0568 11.0991 11.0991 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 0.1982 0.1982 0.1264 0.1264 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 k = 0.0000 0.0000 0.1688 ( 7106 PWs) bands (ev): -13.1284 -13.1284 -12.9412 -12.9412 -11.3120 -11.3120 -11.0056 -11.0056 -10.6812 -10.6812 -10.6775 -10.6775 -10.3740 -10.3740 -10.3739 -10.3739 -9.9572 -9.9572 -9.9441 -9.9441 -9.7908 -9.7908 -9.7890 -9.7890 -3.1581 -3.1581 -2.9164 -2.9164 0.6410 0.6410 0.8257 0.8257 1.2046 1.2046 1.3237 1.3237 1.6972 1.6972 1.8361 1.8361 2.2615 2.2615 2.2890 2.2890 2.6855 2.6855 2.8302 2.8302 2.9496 2.9496 3.1783 3.1783 3.2258 3.2258 3.3763 3.3763 3.3784 3.3784 3.4304 3.4304 3.9399 3.9399 3.9501 3.9501 4.0191 4.0191 4.0426 4.0426 4.0617 4.0617 4.4466 4.4466 4.5710 4.5710 4.5760 4.5760 4.8422 4.8422 5.2249 5.2249 5.2262 5.2262 5.2278 5.2278 5.8159 5.8159 5.8256 5.8256 6.1490 6.1490 6.1685 6.1685 6.5899 6.5899 6.8913 6.8913 7.2149 7.2149 7.5094 7.5094 7.5741 7.5741 7.6797 7.6797 7.8294 7.8294 7.9047 7.9047 7.9307 7.9307 7.9554 7.9554 8.1848 8.1848 8.1856 8.1856 8.3184 8.3184 8.3449 8.3449 8.6939 8.6939 8.7151 8.7151 9.5201 9.5201 9.5327 9.5327 9.5762 9.5762 9.7986 9.7986 9.8654 9.8654 9.8689 9.8689 10.1336 10.1336 10.8148 10.8148 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 0.8769 0.8769 0.8709 0.8709 0.0004 0.0004 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 k = 0.0000 0.1667-0.0000 ( 7093 PWs) bands (ev): -13.1341 -13.1341 -12.7817 -12.7817 -11.4333 -11.4333 -10.8826 -10.8826 -10.7855 -10.7855 -10.7449 -10.7449 -10.4090 -10.4090 -10.3957 -10.3957 -9.9359 -9.9359 -9.9261 -9.9261 -9.8246 -9.8246 -9.8100 -9.8100 -3.1572 -3.1572 -2.7004 -2.7004 0.6309 0.6309 0.9016 0.9016 0.9450 0.9450 1.0744 1.0744 1.6250 1.6250 1.7114 1.7114 2.4383 2.4383 2.5200 2.5200 2.5635 2.5635 2.8554 2.8554 3.0222 3.0222 3.3150 3.3150 3.3425 3.3425 3.3704 3.3704 3.4908 3.4908 3.6587 3.6587 3.6949 3.6949 3.7990 3.7990 3.8844 3.8844 3.9882 3.9882 4.0807 4.0807 4.2075 4.2075 4.7656 4.7656 4.7873 4.7873 5.0009 5.0009 5.0545 5.0545 5.2145 5.2145 5.5583 5.5583 5.7050 5.7050 5.8480 5.8480 6.0218 6.0218 6.1080 6.1080 6.2388 6.2388 6.8390 6.8390 7.0759 7.0759 7.4650 7.4650 7.5878 7.5878 7.7959 7.7959 7.8169 7.8169 7.8948 7.8948 7.9181 7.9181 8.0121 8.0121 8.0555 8.0555 8.2209 8.2209 8.3052 8.3052 8.3898 8.3898 8.7524 8.7524 8.9649 8.9649 9.3093 9.3093 9.4151 9.4151 9.6849 9.6849 9.9668 9.9668 10.0288 10.0288 10.0579 10.0579 10.1332 10.1332 11.1775 11.1775 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 0.3351 0.3351 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667 0.1688 ( 7108 PWs) bands (ev): -13.0618 -13.0618 -12.8898 -12.8898 -11.2831 -11.2831 -11.0167 -11.0167 -10.7706 -10.7706 -10.7440 -10.7440 -10.4037 -10.4037 -10.3930 -10.3930 -9.9517 -9.9517 -9.9421 -9.9421 -9.8070 -9.8070 -9.8027 -9.8027 -3.0462 -3.0462 -2.8179 -2.8179 0.6490 0.6490 0.7859 0.7859 1.0220 1.0220 1.1639 1.1639 1.6059 1.6059 1.6861 1.6861 2.2760 2.2760 2.3412 2.3412 2.7591 2.7591 2.9197 2.9197 3.1387 3.1387 3.2129 3.2129 3.3145 3.3145 3.3922 3.3922 3.5043 3.5043 3.5360 3.5360 3.7501 3.7501 3.9031 3.9031 3.9994 3.9994 4.0536 4.0536 4.2850 4.2850 4.4832 4.4832 4.4865 4.4865 4.6877 4.6877 4.7417 4.7417 5.1516 5.1516 5.1983 5.1983 5.4014 5.4014 5.6751 5.6751 5.7042 5.7042 5.9285 5.9285 6.0615 6.0615 6.5513 6.5513 6.7730 6.7730 7.2535 7.2535 7.5263 7.5263 7.5614 7.5614 7.7092 7.7092 7.8243 7.8243 7.9124 7.9124 7.9564 7.9564 7.9898 7.9898 8.0515 8.0515 8.1552 8.1552 8.3136 8.3136 8.3603 8.3603 8.7944 8.7944 8.8673 8.8673 9.3816 9.3816 9.4834 9.4834 9.7298 9.7298 9.8262 9.8262 9.9732 9.9732 10.0207 10.0207 10.4202 10.4202 10.9485 10.9485 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 0.9843 0.9843 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 7069 PWs) bands (ev): -12.9504 -12.9504 -12.7176 -12.7176 -11.2873 -11.2873 -11.0200 -11.0200 -10.9705 -10.9705 -10.9214 -10.9214 -10.4103 -10.4103 -10.4008 -10.4008 -9.9248 -9.9248 -9.8975 -9.8975 -9.8843 -9.8843 -9.8582 -9.8582 -2.8620 -2.8620 -2.5442 -2.5442 0.4523 0.4523 0.5621 0.5621 0.8958 0.8958 1.0292 1.0292 1.4796 1.4796 1.4989 1.4989 2.4546 2.4546 2.4712 2.4712 2.6189 2.6189 2.9052 2.9052 3.2312 3.2312 3.4401 3.4401 3.4794 3.4794 3.4878 3.4878 3.5723 3.5723 3.7406 3.7406 3.7678 3.7678 3.8534 3.8534 4.0662 4.0662 4.2331 4.2331 4.2585 4.2585 4.4104 4.4104 4.4956 4.4956 4.6968 4.6968 4.9549 4.9549 5.0082 5.0082 5.0894 5.0894 5.2959 5.2959 5.3350 5.3350 5.7116 5.7116 5.9323 5.9323 6.1607 6.1607 6.2266 6.2266 6.5135 6.5135 7.1675 7.1675 7.3788 7.3788 7.5222 7.5222 7.7416 7.7416 7.7661 7.7661 7.8171 7.8171 7.9721 7.9721 7.9990 7.9990 8.1464 8.1464 8.1996 8.1996 8.2482 8.2482 8.3615 8.3615 8.8178 8.8178 9.1778 9.1778 9.3729 9.3729 9.5091 9.5091 9.9828 9.9828 9.9938 9.9938 10.0649 10.0649 10.3160 10.3160 10.7776 10.7776 11.3376 11.3376 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 0.9917 0.9917 0.7056 0.7056 0.0635 0.0635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.1688 ( 7097 PWs) bands (ev): -12.8979 -12.8979 -12.7822 -12.7822 -11.2510 -11.2510 -11.1198 -11.1198 -10.9382 -10.9382 -10.8594 -10.8594 -10.4026 -10.4026 -10.3882 -10.3882 -9.9919 -9.9919 -9.9662 -9.9662 -9.8266 -9.8266 -9.8195 -9.8195 -2.7928 -2.7928 -2.6345 -2.6345 0.4222 0.4222 0.5173 0.5173 0.9694 0.9694 1.1249 1.1249 1.5102 1.5102 1.5767 1.5767 2.2466 2.2466 2.3526 2.3526 2.7955 2.7955 3.0727 3.0727 3.2077 3.2077 3.3761 3.3761 3.3877 3.3877 3.5577 3.5577 3.6405 3.6405 3.7129 3.7129 3.7303 3.7303 3.8459 3.8459 3.9962 3.9962 4.1235 4.1235 4.2372 4.2372 4.2849 4.2849 4.5041 4.5041 4.5763 4.5763 4.9781 4.9781 5.0443 5.0443 5.3062 5.3062 5.3744 5.3744 5.4198 5.4198 5.7761 5.7761 5.7875 5.7875 5.9395 5.9395 6.4105 6.4105 6.5172 6.5172 7.3278 7.3278 7.4895 7.4895 7.5596 7.5596 7.6663 7.6663 7.7305 7.7305 7.7379 7.7379 7.9878 7.9878 8.0065 8.0065 8.1075 8.1075 8.1300 8.1300 8.3041 8.3041 8.3417 8.3417 8.9127 8.9127 9.1101 9.1101 9.3340 9.3340 9.4110 9.4110 9.9648 9.9648 10.0040 10.0040 10.0631 10.0631 10.2029 10.2029 10.9869 10.9869 11.2467 11.2467 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 0.9995 0.9995 0.9975 0.9975 0.0011 0.0011 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 k = 0.0000-0.5000 0.0000 ( 7070 PWs) bands (ev): -12.7637 -12.7637 -12.7637 -12.7637 -11.1256 -11.1256 -11.1256 -11.1256 -11.0732 -11.0732 -11.0732 -11.0732 -10.3970 -10.3970 -10.3970 -10.3970 -9.9083 -9.9083 -9.9083 -9.9083 -9.8975 -9.8975 -9.8975 -9.8975 -2.5854 -2.5854 -2.5854 -2.5854 0.3212 0.3212 0.3212 0.3212 1.0027 1.0027 1.0027 1.0027 1.4524 1.4524 1.4524 1.4524 2.5288 2.5288 2.5288 2.5288 2.6536 2.6536 2.6536 2.6536 3.4969 3.4969 3.4969 3.4969 3.5223 3.5223 3.5223 3.5223 3.7716 3.7716 3.7716 3.7716 3.8519 3.8519 3.8519 3.8519 4.0837 4.0837 4.0837 4.0837 4.2128 4.2128 4.2128 4.2128 4.4953 4.4953 4.4953 4.4953 5.0713 5.0713 5.0713 5.0713 5.1480 5.1480 5.1480 5.1480 5.6645 5.6645 5.6645 5.6645 5.9624 5.9624 5.9624 5.9624 6.2138 6.2138 6.2138 6.2138 7.3596 7.3596 7.3596 7.3596 7.5325 7.5325 7.5325 7.5325 7.7256 7.7256 7.7256 7.7256 7.9969 7.9969 7.9969 7.9969 8.2252 8.2252 8.2252 8.2252 8.2675 8.2675 8.2675 8.2675 8.9994 8.9994 8.9994 8.9994 9.5192 9.5192 9.5192 9.5192 10.0467 10.0467 10.0467 10.0467 10.2842 10.2842 10.2842 10.2842 11.2794 11.2794 11.2794 11.2794 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 0.2680 0.2680 0.2680 0.2680 0.0161 0.0161 0.0161 0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.1688 ( 7066 PWs) bands (ev): -12.7598 -12.7598 -12.7595 -12.7595 -11.2640 -11.2640 -11.2480 -11.2480 -10.9444 -10.9444 -10.9138 -10.9138 -10.3896 -10.3896 -10.3770 -10.3770 -10.0080 -10.0080 -10.0064 -10.0064 -9.8297 -9.8297 -9.8290 -9.8290 -2.5995 -2.5995 -2.5990 -2.5990 0.2775 0.2775 0.3327 0.3327 1.0265 1.0265 1.1548 1.1548 1.4837 1.4837 1.5518 1.5518 2.2683 2.2683 2.2775 2.2775 2.9470 2.9470 2.9538 2.9538 3.3586 3.3586 3.3592 3.3592 3.5292 3.5292 3.5368 3.5368 3.6345 3.6345 3.6408 3.6408 3.8477 3.8477 3.8487 3.8487 4.0423 4.0423 4.0423 4.0423 4.2695 4.2695 4.2713 4.2713 4.4724 4.4724 4.4779 4.4779 5.0061 5.0061 5.0143 5.0143 5.1890 5.1890 5.1936 5.1936 5.7576 5.7576 5.7580 5.7580 5.9230 5.9230 5.9260 5.9260 6.3372 6.3372 6.3395 6.3395 7.4176 7.4176 7.4311 7.4311 7.5124 7.5124 7.5196 7.5196 7.6883 7.6883 7.7045 7.7045 7.9698 7.9698 7.9942 7.9942 8.1216 8.1216 8.1541 8.1541 8.3261 8.3261 8.3393 8.3393 9.0742 9.0742 9.0762 9.0762 9.3369 9.3369 9.3525 9.3525 10.0646 10.0646 10.0666 10.0666 10.2342 10.2342 10.2442 10.2442 11.3344 11.3344 11.3420 11.3420 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 0.9987 0.9987 0.9855 0.9855 0.0002 0.0002 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 k = 0.1667 0.1667-0.0000 ( 7087 PWs) bands (ev): -13.0676 -13.0676 -12.7470 -12.7470 -11.3855 -11.3855 -10.9063 -10.9063 -10.8672 -10.8672 -10.7167 -10.7167 -10.4988 -10.4988 -10.4055 -10.4055 -9.9833 -9.9833 -9.8916 -9.8916 -9.8594 -9.8594 -9.8151 -9.8151 -3.0806 -3.0806 -2.6345 -2.6345 0.4684 0.4684 0.7044 0.7044 0.9647 0.9647 1.1299 1.1299 1.5355 1.5355 1.8762 1.8762 2.2993 2.2993 2.4940 2.4940 2.6378 2.6378 3.0004 3.0004 3.0098 3.0098 3.0485 3.0485 3.2326 3.2326 3.4990 3.4990 3.5423 3.5423 3.7702 3.7702 3.8055 3.8055 3.8875 3.8875 4.0002 4.0002 4.1091 4.1091 4.1710 4.1710 4.3588 4.3588 4.4498 4.4498 4.9675 4.9675 5.0753 5.0753 5.0762 5.0762 5.1272 5.1272 5.5425 5.5425 5.5597 5.5597 5.6625 5.6625 6.0556 6.0556 6.1139 6.1139 6.1914 6.1914 6.7161 6.7161 7.1008 7.1008 7.4506 7.4506 7.5843 7.5843 7.7980 7.7980 7.8239 7.8239 7.9035 7.9035 7.9391 7.9391 8.0135 8.0135 8.0879 8.0879 8.0974 8.0974 8.2549 8.2549 8.4424 8.4424 8.5709 8.5709 9.0620 9.0620 9.4327 9.4327 9.4712 9.4712 9.5851 9.5851 9.9781 9.9781 10.0552 10.0552 10.2102 10.2102 10.3410 10.3410 11.3072 11.3072 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 0.9999 0.9999 0.9998 0.9998 0.0397 0.0397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667 0.1688 ( 7111 PWs) bands (ev): -13.0004 -13.0004 -12.8431 -12.8431 -11.2603 -11.2603 -11.0320 -11.0320 -10.8419 -10.8419 -10.7170 -10.7170 -10.4814 -10.4814 -10.4061 -10.4061 -9.9852 -9.9852 -9.9564 -9.9564 -9.8151 -9.8151 -9.8070 -9.8070 -2.9879 -2.9879 -2.7397 -2.7397 0.4343 0.4343 0.6987 0.6987 1.0345 1.0345 1.2619 1.2619 1.5582 1.5582 1.6641 1.6641 2.2439 2.2439 2.3354 2.3354 2.7035 2.7035 2.9669 2.9669 3.1951 3.1951 3.2465 3.2465 3.3564 3.3564 3.4098 3.4098 3.6399 3.6399 3.6630 3.6630 3.7560 3.7560 3.9295 3.9295 4.0019 4.0019 4.0970 4.0970 4.1434 4.1434 4.3547 4.3547 4.6065 4.6065 4.6735 4.6735 4.8448 4.8448 5.0636 5.0636 5.2817 5.2817 5.5444 5.5444 5.5761 5.5761 5.7721 5.7721 5.8241 5.8241 5.9846 5.9846 6.4870 6.4870 6.6375 6.6375 7.2709 7.2709 7.5330 7.5330 7.5674 7.5674 7.7373 7.7373 7.7630 7.7630 7.9326 7.9326 7.9523 7.9523 7.9973 7.9973 8.0273 8.0273 8.1291 8.1291 8.2663 8.2663 8.4151 8.4151 8.6598 8.6598 8.9621 8.9621 9.2932 9.2932 9.5926 9.5926 9.7288 9.7288 9.8876 9.8876 9.9586 9.9586 10.0803 10.0803 10.6138 10.6138 11.1631 11.1631 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 0.9977 0.9977 0.0175 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 7091 PWs) bands (ev): -12.8992 -12.8992 -12.6906 -12.6906 -11.2585 -11.2585 -11.0179 -11.0179 -10.9630 -10.9630 -10.8741 -10.8741 -10.4913 -10.4913 -10.4247 -10.4247 -10.0070 -10.0070 -9.9221 -9.9221 -9.8997 -9.8997 -9.8533 -9.8533 -2.8852 -2.8852 -2.5655 -2.5655 0.2985 0.2985 0.7260 0.7260 0.8523 0.8523 1.0306 1.0306 1.4039 1.4039 1.5114 1.5114 2.4518 2.4518 2.5606 2.5606 2.6395 2.6395 2.8088 2.8088 3.2256 3.2256 3.2946 3.2946 3.4242 3.4242 3.4556 3.4556 3.6079 3.6079 3.7265 3.7265 3.9246 3.9246 3.9322 3.9322 4.1532 4.1532 4.2458 4.2458 4.2904 4.2904 4.5503 4.5503 4.6756 4.6756 4.8168 4.8168 4.9319 4.9319 4.9537 4.9537 5.1912 5.1912 5.3283 5.3283 5.4551 5.4551 5.7275 5.7275 5.8523 5.8523 6.1499 6.1499 6.2033 6.2033 6.3818 6.3818 7.1746 7.1746 7.4325 7.4325 7.5213 7.5213 7.7478 7.7478 7.7690 7.7690 7.8684 7.8684 7.9606 7.9606 7.9720 7.9720 8.1069 8.1069 8.1487 8.1487 8.1921 8.1921 8.4123 8.4123 8.6199 8.6199 9.2287 9.2287 9.3557 9.3557 9.4984 9.4984 9.6748 9.6748 9.9358 9.9358 10.0648 10.0648 10.3382 10.3382 10.9134 10.9134 11.4858 11.4858 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 0.9995 0.9995 0.9902 0.9902 0.8068 0.8068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.1688 ( 7075 PWs) bands (ev): -12.8514 -12.8514 -12.7472 -12.7472 -11.2296 -11.2296 -11.1134 -11.1134 -10.9154 -10.9154 -10.8340 -10.8340 -10.4738 -10.4738 -10.4208 -10.4208 -10.0268 -10.0268 -10.0032 -10.0032 -9.8481 -9.8481 -9.8373 -9.8373 -2.8380 -2.8380 -2.6360 -2.6360 0.2858 0.2858 0.6823 0.6823 0.9536 0.9536 1.1476 1.1476 1.3845 1.3845 1.4830 1.4830 2.3302 2.3302 2.4614 2.4614 2.6804 2.6804 2.9591 2.9591 3.1336 3.1336 3.3817 3.3817 3.4999 3.4999 3.5599 3.5599 3.6683 3.6683 3.7506 3.7506 3.8447 3.8447 3.8843 3.8843 4.0804 4.0804 4.1256 4.1256 4.2189 4.2189 4.3964 4.3964 4.5860 4.5860 4.6704 4.6704 5.0218 5.0218 5.1670 5.1670 5.3172 5.3172 5.4131 5.4131 5.5026 5.5026 5.7277 5.7277 5.8282 5.8282 5.9314 5.9314 6.2918 6.2918 6.3460 6.3460 7.3311 7.3311 7.4995 7.4995 7.5671 7.5671 7.6746 7.6746 7.7343 7.7343 7.8094 7.8094 7.9523 7.9523 8.0025 8.0025 8.0670 8.0670 8.1866 8.1866 8.2295 8.2295 8.3875 8.3875 8.7005 8.7005 9.1651 9.1651 9.2764 9.2764 9.4945 9.4945 9.7638 9.7638 9.8622 9.8622 10.0240 10.0240 10.2213 10.2213 11.0611 11.0611 11.4388 11.4388 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 0.8620 0.8620 0.2102 0.2102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.5000 0.0000 ( 7074 PWs) bands (ev): -12.7320 -12.7320 -12.7320 -12.7320 -11.1054 -11.1054 -11.1054 -11.1054 -11.0336 -11.0336 -11.0336 -11.0336 -10.4381 -10.4381 -10.4381 -10.4381 -9.9847 -9.9847 -9.9847 -9.9847 -9.8955 -9.8955 -9.8955 -9.8955 -2.6671 -2.6671 -2.6671 -2.6671 0.5101 0.5101 0.5101 0.5101 0.8693 0.8693 0.8693 0.8693 1.3355 1.3355 1.3355 1.3355 2.5600 2.5600 2.5600 2.5600 2.6262 2.6262 2.6262 2.6262 3.4966 3.4966 3.4966 3.4966 3.5231 3.5231 3.5231 3.5231 3.8259 3.8259 3.8259 3.8259 3.8372 3.8372 3.8372 3.8372 4.2010 4.2010 4.2010 4.2010 4.3571 4.3571 4.3571 4.3571 4.5899 4.5899 4.5899 4.5899 5.0895 5.0895 5.0895 5.0895 5.2240 5.2240 5.2240 5.2240 5.6643 5.6643 5.6643 5.6643 6.0247 6.0247 6.0247 6.0247 6.0842 6.0842 6.0842 6.0842 7.3528 7.3528 7.3528 7.3528 7.5753 7.5753 7.5753 7.5753 7.7501 7.7501 7.7501 7.7501 7.9822 7.9822 7.9822 7.9822 8.1530 8.1530 8.1530 8.1530 8.2899 8.2899 8.2899 8.2899 8.9032 8.9032 8.9032 8.9032 9.5300 9.5300 9.5300 9.5300 9.8130 9.8130 9.8130 9.8130 10.2222 10.2222 10.2222 10.2222 11.3610 11.3610 11.3610 11.3610 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 0.9867 0.9867 0.9867 0.9867 0.0031 0.0031 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1688 ( 7050 PWs) bands (ev): -12.7285 -12.7285 -12.7283 -12.7283 -11.2218 -11.2218 -11.2054 -11.2054 -10.9320 -10.9320 -10.9016 -10.9016 -10.4320 -10.4320 -10.4197 -10.4197 -10.0379 -10.0379 -10.0358 -10.0358 -9.8669 -9.8669 -9.8668 -9.8668 -2.6810 -2.6810 -2.6802 -2.6802 0.4491 0.4491 0.5368 0.5368 0.8931 0.8931 1.0223 1.0223 1.3233 1.3233 1.3483 1.3483 2.4533 2.4533 2.4676 2.4676 2.7862 2.7862 2.7881 2.7881 3.2577 3.2577 3.2639 3.2639 3.5606 3.5606 3.5684 3.5684 3.7746 3.7746 3.7870 3.7870 3.8665 3.8665 3.8700 3.8700 4.1914 4.1914 4.1946 4.1946 4.4824 4.4824 4.4847 4.4847 4.5305 4.5305 4.5307 4.5307 5.0861 5.0861 5.0878 5.0878 5.1925 5.1925 5.1964 5.1964 5.7357 5.7357 5.7382 5.7382 5.9218 5.9218 5.9272 5.9272 6.1611 6.1611 6.1615 6.1615 7.4164 7.4164 7.4180 7.4180 7.5614 7.5614 7.5790 7.5790 7.7202 7.7202 7.7240 7.7240 7.9634 7.9634 7.9866 7.9866 8.1574 8.1574 8.1707 8.1707 8.2977 8.2977 8.2984 8.2984 8.9592 8.9592 8.9786 8.9786 9.4087 9.4087 9.4190 9.4190 9.8089 9.8089 9.8112 9.8112 10.1826 10.1826 10.1888 10.1888 11.3911 11.3911 11.3981 11.3981 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 0.9817 0.9817 0.9527 0.9527 0.0018 0.0018 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 7074 PWs) bands (ev): -12.7755 -12.7755 -12.6453 -12.6453 -11.1832 -11.1832 -11.0157 -11.0157 -10.9772 -10.9772 -10.7923 -10.7923 -10.6067 -10.6067 -10.4671 -10.4671 -10.1287 -10.1287 -10.0517 -10.0517 -9.9083 -9.9083 -9.8650 -9.8650 -2.8870 -2.8870 -2.6706 -2.6706 0.4454 0.4454 0.6303 0.6303 0.7454 0.7454 0.9696 0.9696 1.2477 1.2477 1.8343 1.8343 2.0238 2.0238 2.5277 2.5277 2.6304 2.6304 2.7161 2.7161 3.1486 3.1486 3.5003 3.5003 3.5504 3.5504 3.5849 3.5849 3.7326 3.7326 3.7819 3.7819 3.8457 3.8457 4.1088 4.1088 4.2216 4.2216 4.3095 4.3095 4.5347 4.5347 4.7649 4.7649 4.7768 4.7768 4.8616 4.8616 5.0119 5.0119 5.0879 5.0879 5.3798 5.3798 5.3991 5.3991 5.5835 5.5835 5.5971 5.5971 5.8471 5.8471 6.0093 6.0093 6.0806 6.0806 6.2266 6.2266 7.2238 7.2238 7.4770 7.4770 7.5446 7.5446 7.7530 7.7530 7.7625 7.7625 7.8288 7.8288 7.9278 7.9278 7.9513 7.9513 8.0474 8.0474 8.0725 8.0725 8.2178 8.2178 8.4133 8.4133 8.4397 8.4397 8.9646 8.9646 9.3606 9.3606 9.5387 9.5387 9.5546 9.5546 9.7221 9.7221 10.0545 10.0545 10.2685 10.2685 11.1627 11.1627 11.5493 11.5493 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 0.3869 0.3869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.1688 ( 7073 PWs) bands (ev): -12.7436 -12.7436 -12.6777 -12.6777 -11.1814 -11.1814 -11.1071 -11.1071 -10.9001 -10.9001 -10.7905 -10.7905 -10.5718 -10.5718 -10.4679 -10.4679 -10.1327 -10.1327 -10.0851 -10.0851 -9.8921 -9.8921 -9.8646 -9.8646 -2.8699 -2.8699 -2.7137 -2.7137 0.4465 0.4465 0.6198 0.6198 0.8360 0.8360 1.0876 1.0876 1.2213 1.2213 1.5674 1.5674 2.1488 2.1488 2.4193 2.4193 2.7390 2.7390 2.8428 2.8428 3.0549 3.0549 3.3590 3.3590 3.5505 3.5505 3.7059 3.7059 3.8076 3.8076 3.9334 3.9334 3.9756 3.9756 4.0126 4.0126 4.1390 4.1390 4.2905 4.2905 4.3374 4.3374 4.5567 4.5567 4.6805 4.6805 4.8606 4.8606 5.1929 5.1929 5.3225 5.3225 5.3569 5.3569 5.4939 5.4939 5.5449 5.5449 5.6514 5.6514 5.6918 5.6918 5.9882 5.9882 6.0027 6.0027 6.1193 6.1193 7.3666 7.3666 7.5329 7.5329 7.5383 7.5383 7.7131 7.7131 7.7386 7.7386 7.8646 7.8646 7.9269 7.9269 7.9669 7.9669 8.0622 8.0622 8.0818 8.0818 8.2750 8.2750 8.3974 8.3974 8.5054 8.5054 8.9902 8.9902 9.2710 9.2710 9.4805 9.4805 9.6523 9.6523 9.7378 9.7378 9.9109 9.9109 10.1841 10.1841 11.2553 11.2553 11.5188 11.5188 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 0.9999 0.9999 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5000 0.0000 ( 7062 PWs) bands (ev): -12.6644 -12.6644 -12.6644 -12.6644 -11.0896 -11.0896 -11.0896 -11.0896 -10.9072 -10.9072 -10.9072 -10.9072 -10.5080 -10.5080 -10.5080 -10.5080 -10.1760 -10.1760 -10.1760 -10.1760 -9.8915 -9.8915 -9.8915 -9.8915 -2.8081 -2.8081 -2.8081 -2.8081 0.5599 0.5599 0.5599 0.5599 0.8594 0.8594 0.8594 0.8594 1.3799 1.3799 1.3799 1.3799 2.3079 2.3079 2.3079 2.3079 2.6011 2.6011 2.6011 2.6011 3.3613 3.3613 3.3613 3.3613 3.7464 3.7464 3.7464 3.7464 3.7593 3.7593 3.7593 3.7593 3.9281 3.9281 3.9281 3.9281 4.4912 4.4912 4.4912 4.4912 4.6503 4.6503 4.6503 4.6503 4.8495 4.8495 4.8495 4.8495 5.1674 5.1674 5.1674 5.1674 5.4114 5.4114 5.4114 5.4114 5.5839 5.5839 5.5839 5.5839 5.8316 5.8316 5.8316 5.8316 6.0911 6.0911 6.0911 6.0911 7.3556 7.3556 7.3556 7.3556 7.6707 7.6707 7.6707 7.6707 7.7679 7.7679 7.7679 7.7679 7.9382 7.9382 7.9382 7.9382 8.0180 8.0180 8.0180 8.0180 8.3384 8.3384 8.3384 8.3384 8.5742 8.5742 8.5742 8.5742 9.5138 9.5138 9.5138 9.5138 9.5955 9.5955 9.5955 9.5955 10.1020 10.1020 10.1020 10.1020 11.3920 11.3920 11.3920 11.3920 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 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 k = 0.3333-0.5000 0.1688 ( 7066 PWs) bands (ev): -12.6619 -12.6619 -12.6619 -12.6619 -11.1374 -11.1374 -11.1247 -11.1247 -10.8818 -10.8818 -10.8577 -10.8577 -10.5038 -10.5038 -10.4935 -10.4935 -10.1842 -10.1842 -10.1825 -10.1825 -9.8907 -9.8907 -9.8903 -9.8903 -2.8221 -2.8221 -2.8212 -2.8212 0.5421 0.5421 0.5959 0.5959 0.9460 0.9460 0.9961 0.9961 1.2628 1.2628 1.2781 1.2781 2.2361 2.2361 2.2412 2.2412 2.7522 2.7522 2.7572 2.7572 3.2321 3.2321 3.2399 3.2399 3.6999 3.6999 3.7150 3.7150 3.8359 3.8359 3.8427 3.8427 4.0549 4.0549 4.0640 4.0640 4.3641 4.3641 4.3769 4.3769 4.6217 4.6217 4.6225 4.6225 4.8801 4.8801 4.8823 4.8823 5.1174 5.1174 5.1207 5.1207 5.4577 5.4577 5.4594 5.4594 5.6368 5.6368 5.6398 5.6398 5.7716 5.7716 5.7751 5.7751 5.9777 5.9777 5.9833 5.9833 7.4356 7.4356 7.4491 7.4491 7.6620 7.6620 7.6887 7.6887 7.7419 7.7419 7.7549 7.7549 7.9437 7.9437 7.9532 7.9532 8.0521 8.0521 8.0752 8.0752 8.3350 8.3350 8.3473 8.3473 8.6283 8.6283 8.6428 8.6428 9.3826 9.3826 9.4035 9.4035 9.6889 9.6889 9.7007 9.7007 9.9945 9.9945 9.9945 9.9945 11.4086 11.4086 11.4125 11.4125 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 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 k =-0.5000-0.5000 0.0000 ( 7036 PWs) bands (ev): -12.6282 -12.6282 -12.6282 -12.6282 -11.0843 -11.0843 -11.0843 -11.0843 -10.8287 -10.8287 -10.8287 -10.8287 -10.4964 -10.4964 -10.4964 -10.4964 -10.3331 -10.3331 -10.3331 -10.3331 -9.8895 -9.8895 -9.8895 -9.8895 -2.8700 -2.8700 -2.8700 -2.8700 0.4628 0.4628 0.4628 0.4628 0.8645 0.8645 0.8645 0.8645 1.8362 1.8362 1.8362 1.8362 1.8645 1.8645 1.8645 1.8645 2.5977 2.5977 2.5977 2.5977 3.2782 3.2782 3.2782 3.2782 3.7147 3.7147 3.7147 3.7147 3.9158 3.9158 3.9158 3.9158 3.9244 3.9244 3.9244 3.9244 4.5625 4.5625 4.5625 4.5625 4.9574 4.9574 4.9574 4.9574 5.0649 5.0649 5.0649 5.0649 5.1390 5.1390 5.1390 5.1390 5.4615 5.4615 5.4615 5.4615 5.5256 5.5256 5.5256 5.5256 5.7325 5.7325 5.7325 5.7325 6.0894 6.0894 6.0894 6.0894 7.3578 7.3578 7.3578 7.3578 7.7290 7.7290 7.7290 7.7290 7.7589 7.7589 7.7589 7.7589 7.8922 7.8922 7.8922 7.8922 7.9666 7.9666 7.9666 7.9666 8.3182 8.3182 8.3182 8.3182 8.3986 8.3986 8.3986 8.3986 9.4829 9.4829 9.4829 9.4829 9.5710 9.5710 9.5710 9.5710 10.0461 10.0461 10.0461 10.0461 11.3710 11.3710 11.3710 11.3710 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 0.0004 0.0004 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1688 ( 7068 PWs) bands (ev): -12.6263 -12.6263 -12.6263 -12.6263 -11.0961 -11.0961 -11.0961 -11.0961 -10.8281 -10.8281 -10.8281 -10.8281 -10.4979 -10.4979 -10.4979 -10.4979 -10.3210 -10.3210 -10.3210 -10.3210 -9.8889 -9.8889 -9.8889 -9.8889 -2.8840 -2.8840 -2.8840 -2.8840 0.4801 0.4801 0.4801 0.4801 0.9631 0.9631 0.9631 0.9631 1.5929 1.5929 1.5929 1.5929 1.8844 1.8844 1.8844 1.8844 2.7785 2.7785 2.7785 2.7785 3.2996 3.2996 3.2996 3.2996 3.6207 3.6207 3.6207 3.6207 3.9044 3.9044 3.9044 3.9044 4.2136 4.2136 4.2136 4.2136 4.4353 4.4353 4.4353 4.4353 4.6560 4.6560 4.6560 4.6560 5.1671 5.1671 5.1671 5.1671 5.2480 5.2480 5.2480 5.2480 5.4235 5.4235 5.4235 5.4235 5.4410 5.4410 5.4410 5.4410 5.7939 5.7939 5.7939 5.7939 5.9744 5.9744 5.9744 5.9744 7.4487 7.4487 7.4487 7.4487 7.7519 7.7519 7.7519 7.7519 7.7906 7.7906 7.7906 7.7906 7.9036 7.9036 7.9036 7.9036 7.9620 7.9620 7.9620 7.9620 8.3468 8.3468 8.3468 8.3468 8.4260 8.4260 8.4260 8.4260 9.3987 9.3987 9.3987 9.3987 9.6694 9.6694 9.6694 9.6694 9.9125 9.9125 9.9125 9.9125 11.3901 11.3901 11.3901 11.3901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.2115 ev ! total energy = -690.39904400 Ry Harris-Foulkes estimate = -690.39904400 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -107.26685840 Ry hartree contribution = 149.32539730 Ry xc contribution = -245.29027627 Ry ewald contribution = -487.16657696 Ry smearing contrib. (-TS) = -0.00072967 Ry convergence has been achieved in 17 iterations Writing output data file Fe2TeO6.save init_run : 4.03s CPU 4.17s WALL ( 1 calls) electrons : 187.89s CPU 192.06s WALL ( 1 calls) Called by init_run: wfcinit : 3.57s CPU 3.63s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 163.64s CPU 165.36s WALL ( 17 calls) sum_band : 21.68s CPU 22.96s WALL ( 17 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 18 calls) v_h : 0.00s CPU 0.01s WALL ( 18 calls) v_xc : 0.10s CPU 0.09s WALL ( 18 calls) newd : 2.44s CPU 3.61s WALL ( 18 calls) mix_rho : 0.09s CPU 0.09s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.48s WALL ( 700 calls) cegterg : 155.04s CPU 156.58s WALL ( 340 calls) Called by sum_band: sum_band:bec : 3.05s CPU 3.06s WALL ( 340 calls) addusdens : 1.22s CPU 2.22s WALL ( 17 calls) Called by *egterg: h_psi : 85.75s CPU 86.77s WALL ( 1357 calls) s_psi : 11.77s CPU 11.75s WALL ( 1357 calls) g_psi : 0.21s CPU 0.20s WALL ( 997 calls) cdiaghg : 40.38s CPU 40.96s WALL ( 1337 calls) cegterg:over : 7.10s CPU 7.16s WALL ( 997 calls) cegterg:upda : 5.68s CPU 5.62s WALL ( 997 calls) cegterg:last : 2.22s CPU 2.27s WALL ( 340 calls) cdiaghg:chol : 2.62s CPU 2.60s WALL ( 1337 calls) cdiaghg:inve : 1.87s CPU 1.95s WALL ( 1337 calls) cdiaghg:para : 3.50s CPU 3.55s WALL ( 2674 calls) Called by h_psi: h_psi:vloc : 63.38s CPU 64.21s WALL ( 1357 calls) h_psi:vnl : 22.12s CPU 22.26s WALL ( 1357 calls) add_vuspsi : 11.47s CPU 11.47s WALL ( 1357 calls) General routines calbec : 14.69s CPU 14.89s WALL ( 1697 calls) fft : 0.24s CPU 0.26s WALL ( 542 calls) ffts : 0.04s CPU 0.04s WALL ( 140 calls) fftw : 70.82s CPU 71.83s WALL ( 596928 calls) interpolate : 0.10s CPU 0.10s WALL ( 140 calls) Parallel routines fft_scatter : 25.72s CPU 26.61s WALL ( 597610 calls) PWSCF : 3m17.26s CPU 3m24.22s WALL This run was terminated on: 18:15:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=