Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:14:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 95 55 15 2609 1142 177 Max 96 56 17 2612 1154 178 Sum 6877 3985 1147 187889 82651 12803 bravais-lattice index = 14 lattice parameter (alat) = 17.5272 a.u. unit-cell volume = 1897.8939 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 325.0000 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)= 17.527209 celldm(2)= 1.000000 celldm(3)= 0.407008 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 0.407008 ) 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 2.456954 ) 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) B 3.00 10.81100 B( 1.00) 6 Sym. Ops., with inversion, found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -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 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.4094923), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.8189845), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -1.2284768), wk = 0.0185185 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3849002 0.4094923), wk = 0.1111111 k( 7) = ( 0.0000000 0.3849002 0.8189845), wk = 0.1111111 k( 8) = ( 0.0000000 0.3849002 -1.2284768), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.5773503 0.4094923), wk = 0.0370370 k( 11) = ( 0.3333333 0.5773503 0.8189845), wk = 0.0370370 k( 12) = ( 0.3333333 0.5773503 -1.2284768), wk = 0.0370370 k( 13) = ( 0.0000000 -0.3849002 0.4094923), wk = 0.1111111 k( 14) = ( 0.0000000 -0.3849002 0.8189845), wk = 0.1111111 k( 15) = ( -0.3333333 -0.5773503 0.4094923), wk = 0.0370370 k( 16) = ( -0.3333333 -0.5773503 0.8189845), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.1111111 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0370370 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0370370 k( 13) = ( 0.0000000 -0.3333333 0.1666667), wk = 0.1111111 k( 14) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( -0.3333333 -0.3333333 0.1666667), wk = 0.0370370 k( 16) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0370370 Dense grid: 187889 G-vectors FFT dimensions: ( 108, 108, 45) Smooth grid: 82651 G-vectors FFT dimensions: ( 80, 80, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.66 Mb ( 302, 144) NL pseudopotentials 0.73 Mb ( 151, 316) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.02 Mb ( 2612) G-vector shells 0.01 Mb ( 1276) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.65 Mb ( 302, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.39 Mb ( 316, 2, 144) Arrays for rho mixing 1.42 Mb ( 11664, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 119.98753, renormalised to 120.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 68.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 17.1 secs total energy = -904.41534851 Ry Harris-Foulkes estimate = -907.30145266 Ry estimated scf accuracy < 3.64262936 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-03, avg # of iterations = 4.9 total cpu time spent up to now is 33.0 secs total energy = -900.51001619 Ry Harris-Foulkes estimate = -909.56817516 Ry estimated scf accuracy < 46.81087182 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-03, avg # of iterations = 5.0 negative rho (up, down): 2.617E-02 0.000E+00 total cpu time spent up to now is 51.9 secs total energy = -795.93914142 Ry Harris-Foulkes estimate = -1106.58078062 Ry estimated scf accuracy < 169367.58873461 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-03, avg # of iterations = 7.0 negative rho (up, down): 3.099E-04 0.000E+00 total cpu time spent up to now is 67.2 secs total energy = -906.21480073 Ry Harris-Foulkes estimate = -906.04911641 Ry estimated scf accuracy < 1.59261056 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 2.6 total cpu time spent up to now is 76.5 secs total energy = -906.37422710 Ry Harris-Foulkes estimate = -906.28794607 Ry estimated scf accuracy < 1.01971104 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.50E-04, avg # of iterations = 2.1 negative rho (up, down): 1.428E-05 0.000E+00 total cpu time spent up to now is 86.2 secs total energy = -906.23444581 Ry Harris-Foulkes estimate = -906.53012891 Ry estimated scf accuracy < 15.80341665 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.50E-04, avg # of iterations = 2.1 negative rho (up, down): 2.375E-05 0.000E+00 total cpu time spent up to now is 96.0 secs total energy = -906.38879402 Ry Harris-Foulkes estimate = -906.39648662 Ry estimated scf accuracy < 1.12320190 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.50E-04, avg # of iterations = 1.1 negative rho (up, down): 3.185E-05 0.000E+00 total cpu time spent up to now is 104.4 secs total energy = -906.38911557 Ry Harris-Foulkes estimate = -906.39266041 Ry estimated scf accuracy < 0.90078673 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-04, avg # of iterations = 1.8 negative rho (up, down): 8.487E-05 0.000E+00 total cpu time spent up to now is 113.2 secs total energy = -906.37041647 Ry Harris-Foulkes estimate = -906.40854734 Ry estimated scf accuracy < 2.48470393 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-04, avg # of iterations = 1.8 negative rho (up, down): 8.184E-05 0.000E+00 total cpu time spent up to now is 121.9 secs total energy = -906.38681871 Ry Harris-Foulkes estimate = -906.38915636 Ry estimated scf accuracy < 0.63143362 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-04, avg # of iterations = 1.0 negative rho (up, down): 5.919E-05 0.000E+00 total cpu time spent up to now is 130.2 secs total energy = -906.38715853 Ry Harris-Foulkes estimate = -906.38781186 Ry estimated scf accuracy < 0.52949632 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-04, avg # of iterations = 1.0 negative rho (up, down): 2.803E-05 0.000E+00 total cpu time spent up to now is 138.5 secs total energy = -906.38095166 Ry Harris-Foulkes estimate = -906.38741295 Ry estimated scf accuracy < 0.49184846 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-04, avg # of iterations = 1.6 negative rho (up, down): 4.393E-05 0.000E+00 total cpu time spent up to now is 147.4 secs total energy = -906.38179068 Ry Harris-Foulkes estimate = -906.38801803 Ry estimated scf accuracy < 0.02561425 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-05, avg # of iterations = 6.9 negative rho (up, down): 7.239E-05 0.000E+00 total cpu time spent up to now is 160.1 secs total energy = -906.38146288 Ry Harris-Foulkes estimate = -906.38324450 Ry estimated scf accuracy < 0.00568316 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-06, avg # of iterations = 4.5 negative rho (up, down): 5.101E-05 0.000E+00 total cpu time spent up to now is 172.7 secs total energy = -906.38240774 Ry Harris-Foulkes estimate = -906.38267543 Ry estimated scf accuracy < 0.00132692 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 3.0 negative rho (up, down): 5.005E-05 0.000E+00 total cpu time spent up to now is 182.6 secs total energy = -906.38250879 Ry Harris-Foulkes estimate = -906.38251085 Ry estimated scf accuracy < 0.00014695 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 3.3 negative rho (up, down): 4.979E-05 0.000E+00 total cpu time spent up to now is 193.4 secs total energy = -906.38252491 Ry Harris-Foulkes estimate = -906.38252562 Ry estimated scf accuracy < 0.00002992 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-08, avg # of iterations = 2.2 negative rho (up, down): 5.005E-05 0.000E+00 total cpu time spent up to now is 202.5 secs total energy = -906.38252597 Ry Harris-Foulkes estimate = -906.38252612 Ry estimated scf accuracy < 0.00000072 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-10, avg # of iterations = 3.8 negative rho (up, down): 5.014E-05 0.000E+00 total cpu time spent up to now is 215.5 secs total energy = -906.38252630 Ry Harris-Foulkes estimate = -906.38252632 Ry estimated scf accuracy < 0.00000025 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-10, avg # of iterations = 1.3 negative rho (up, down): 5.023E-05 0.000E+00 total cpu time spent up to now is 224.0 secs total energy = -906.38252629 Ry Harris-Foulkes estimate = -906.38252631 Ry estimated scf accuracy < 0.00000013 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 2.4 negative rho (up, down): 5.034E-05 0.000E+00 total cpu time spent up to now is 234.0 secs total energy = -906.38252630 Ry Harris-Foulkes estimate = -906.38252630 Ry estimated scf accuracy < 0.00000014 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 1.5 negative rho (up, down): 5.033E-05 0.000E+00 total cpu time spent up to now is 242.6 secs total energy = -906.38252630 Ry Harris-Foulkes estimate = -906.38252630 Ry estimated scf accuracy < 0.00000001 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-11, avg # of iterations = 3.1 negative rho (up, down): 5.030E-05 0.000E+00 total cpu time spent up to now is 252.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10365 PWs) bands (ev): -12.9233 -12.9233 -12.8026 -12.8026 -11.6319 -11.6319 -11.6299 -11.6299 -11.4704 -11.4704 -11.4693 -11.4693 -5.0501 -5.0501 -5.0406 -5.0406 -5.0399 -5.0399 -5.0333 -5.0333 -5.0257 -5.0257 -5.0254 -5.0254 -5.0151 -5.0151 -5.0088 -5.0088 -4.9994 -4.9994 -4.9483 -4.9483 -4.9416 -4.9416 -4.8817 -4.8817 -2.9997 -2.9997 -2.9668 -2.9668 -2.9520 -2.9520 -2.9496 -2.9496 -2.9388 -2.9388 -2.9267 -2.9267 -2.9136 -2.9136 -2.8890 -2.8890 -2.8809 -2.8809 -2.8392 -2.8392 -2.8252 -2.8252 -2.8079 -2.8079 -2.8009 -2.8009 -2.7925 -2.7925 -2.7502 -2.7502 -2.7275 -2.7275 -2.7038 -2.7038 -2.6550 -2.6550 -1.1331 -1.1331 0.1139 0.1139 0.1610 0.1610 0.2811 0.2811 0.3197 0.3197 0.7617 0.7617 1.6271 1.6271 2.2307 2.2307 2.2680 2.2680 2.2806 2.2806 2.4087 2.4087 2.4396 2.4396 2.4422 2.4422 2.5946 2.5946 4.2464 4.2464 4.2562 4.2562 4.6438 4.6438 4.6445 4.6445 5.0863 5.0863 5.1121 5.1121 5.3129 5.3129 5.3158 5.3158 5.3286 5.3286 6.2919 6.2919 7.8516 7.8516 8.1670 8.1670 9.7903 9.7903 10.0830 10.0830 10.6773 10.6773 10.7517 10.7517 11.8335 11.8335 12.1329 12.1329 12.3148 12.3148 12.5792 12.5792 12.7894 12.7894 12.8628 12.8628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4095 ( 10299 PWs) bands (ev): -12.8989 -12.8989 -12.7943 -12.7943 -11.6106 -11.6106 -11.6088 -11.6088 -11.4705 -11.4705 -11.4696 -11.4696 -5.0430 -5.0430 -5.0353 -5.0353 -5.0351 -5.0351 -5.0342 -5.0342 -5.0138 -5.0138 -5.0091 -5.0091 -4.9998 -4.9998 -4.9967 -4.9967 -4.9928 -4.9928 -4.9360 -4.9360 -4.9346 -4.9346 -4.8916 -4.8916 -2.9741 -2.9741 -2.9740 -2.9740 -2.9664 -2.9664 -2.9261 -2.9261 -2.9183 -2.9183 -2.9003 -2.9003 -2.8807 -2.8807 -2.8796 -2.8796 -2.8795 -2.8795 -2.8357 -2.8357 -2.8314 -2.8314 -2.8228 -2.8228 -2.7871 -2.7871 -2.7709 -2.7709 -2.7517 -2.7517 -2.7035 -2.7035 -2.6990 -2.6990 -2.6896 -2.6896 -1.0435 -1.0435 0.2902 0.2902 0.3298 0.3298 0.3619 0.3619 0.3977 0.3977 0.6892 0.6892 1.5842 1.5842 1.6387 1.6387 2.2117 2.2117 2.2403 2.2403 2.4753 2.4753 2.5189 2.5189 2.5393 2.5393 3.0423 3.0423 3.9880 3.9880 4.0325 4.0325 4.4221 4.4221 4.4366 4.4366 5.1576 5.1576 5.1674 5.1674 5.2669 5.2669 5.3765 5.3765 5.3870 5.3870 6.4735 6.4735 8.2962 8.2962 8.3853 8.3853 9.6415 9.6415 9.9086 9.9086 10.3996 10.3996 10.8133 10.8133 10.8250 10.8250 11.5746 11.5746 11.7145 11.7145 12.2190 12.2190 12.5349 12.5349 12.7492 12.7492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8190 ( 10318 PWs) bands (ev): -12.8438 -12.8438 -12.7833 -12.7833 -11.5599 -11.5599 -11.5585 -11.5585 -11.4788 -11.4788 -11.4780 -11.4780 -5.0409 -5.0409 -5.0333 -5.0333 -5.0256 -5.0256 -5.0213 -5.0213 -5.0056 -5.0056 -5.0029 -5.0029 -4.9699 -4.9699 -4.9660 -4.9660 -4.9552 -4.9552 -4.9184 -4.9184 -4.9160 -4.9160 -4.9096 -4.9096 -2.9834 -2.9834 -2.9640 -2.9640 -2.9414 -2.9414 -2.9290 -2.9290 -2.9156 -2.9156 -2.8902 -2.8902 -2.8482 -2.8482 -2.8482 -2.8482 -2.8257 -2.8257 -2.8108 -2.8108 -2.8097 -2.8097 -2.8065 -2.8065 -2.7491 -2.7491 -2.7454 -2.7454 -2.7318 -2.7318 -2.7269 -2.7269 -2.6978 -2.6978 -2.6848 -2.6848 -0.7643 -0.7643 0.2636 0.2636 0.5985 0.5985 0.6240 0.6240 0.7205 0.7205 0.7472 0.7472 1.1602 1.1602 1.3541 1.3541 2.1492 2.1492 2.1540 2.1540 2.5739 2.5739 2.5815 2.5815 3.0680 3.0680 3.6173 3.6173 3.6240 3.6240 3.7145 3.7145 4.0242 4.0242 4.0293 4.0293 5.0352 5.0352 5.2678 5.2678 5.2714 5.2714 5.3671 5.3671 5.3758 5.3758 5.9280 5.9280 8.7003 8.7003 8.8936 8.8936 9.0823 9.0823 9.3839 9.3839 9.7848 9.7848 10.0993 10.0993 10.1304 10.1304 11.3142 11.3142 11.4732 11.4732 11.8953 11.8953 12.0626 12.0626 12.0999 12.0999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-1.2285 ( 10348 PWs) bands (ev): -12.7969 -12.7969 -12.7969 -12.7969 -11.5087 -11.5087 -11.5087 -11.5087 -11.5079 -11.5079 -11.5079 -11.5079 -5.0388 -5.0388 -5.0388 -5.0388 -5.0113 -5.0113 -5.0113 -5.0113 -5.0085 -5.0085 -5.0085 -5.0085 -4.9535 -4.9535 -4.9535 -4.9535 -4.9256 -4.9256 -4.9256 -4.9256 -4.9098 -4.9098 -4.9098 -4.9098 -2.9825 -2.9825 -2.9825 -2.9825 -2.9220 -2.9220 -2.9220 -2.9220 -2.8977 -2.8977 -2.8977 -2.8977 -2.8561 -2.8561 -2.8561 -2.8561 -2.8144 -2.8144 -2.8144 -2.8144 -2.7699 -2.7699 -2.7699 -2.7699 -2.7204 -2.7204 -2.7204 -2.7204 -2.7197 -2.7197 -2.7197 -2.7197 -2.6971 -2.6971 -2.6971 -2.6971 -0.3132 -0.3132 -0.3132 -0.3132 0.8715 0.8715 0.8715 0.8715 0.8906 0.8906 0.8906 0.8906 1.1358 1.1358 1.1359 1.1359 2.3228 2.3228 2.3228 2.3228 2.3328 2.3328 2.3328 2.3328 3.6391 3.6391 3.6391 3.6391 3.7047 3.7047 3.7047 3.7047 3.9399 3.9399 3.9399 3.9399 4.8282 4.8282 4.8282 4.8282 5.3116 5.3116 5.3116 5.3116 5.3177 5.3177 5.3177 5.3177 8.8862 8.8862 8.8862 8.8862 8.8984 8.8984 8.8984 8.8984 9.6486 9.6486 9.6486 9.6486 10.9438 10.9438 10.9438 10.9438 11.4052 11.4052 11.4052 11.4052 12.0374 12.0374 12.0374 12.0374 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10323 PWs) bands (ev): -12.8996 -12.8996 -12.8302 -12.8302 -11.6314 -11.6314 -11.5954 -11.5954 -11.5022 -11.5022 -11.4695 -11.4695 -5.0550 -5.0550 -5.0471 -5.0471 -5.0378 -5.0378 -5.0361 -5.0361 -5.0265 -5.0265 -5.0244 -5.0244 -5.0123 -5.0123 -5.0049 -5.0049 -4.9991 -4.9991 -4.9420 -4.9420 -4.9260 -4.9260 -4.8929 -4.8929 -2.9973 -2.9973 -2.9746 -2.9746 -2.9632 -2.9632 -2.9547 -2.9547 -2.9300 -2.9300 -2.9202 -2.9202 -2.9002 -2.9002 -2.8901 -2.8901 -2.8770 -2.8770 -2.8434 -2.8434 -2.8295 -2.8295 -2.8181 -2.8181 -2.8013 -2.8013 -2.7654 -2.7654 -2.7526 -2.7526 -2.7165 -2.7165 -2.7028 -2.7028 -2.6696 -2.6696 -0.9368 -0.9368 -0.2504 -0.2504 0.0136 0.0136 0.2687 0.2687 0.3249 0.3249 1.1772 1.1772 1.3062 1.3062 1.6399 1.6399 2.0222 2.0222 2.3692 2.3692 2.3776 2.3776 2.5323 2.5323 3.1856 3.1856 3.6943 3.6943 4.2448 4.2448 4.3283 4.3283 4.5078 4.5078 4.5648 4.5648 4.6455 4.6455 4.8730 4.8730 4.9518 4.9518 4.9977 4.9977 5.6351 5.6351 6.3231 6.3231 8.2915 8.2915 8.4958 8.4958 9.3316 9.3316 9.7846 9.7846 10.1151 10.1151 10.5582 10.5582 11.6231 11.6231 12.2165 12.2165 12.4312 12.4312 12.7653 12.7653 12.8620 12.8620 13.1592 13.1593 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4095 ( 10327 PWs) bands (ev): -12.8782 -12.8782 -12.8179 -12.8179 -11.6101 -11.6101 -11.5791 -11.5791 -11.4983 -11.4983 -11.4697 -11.4697 -5.0488 -5.0488 -5.0401 -5.0401 -5.0347 -5.0347 -5.0301 -5.0301 -5.0178 -5.0178 -5.0083 -5.0083 -4.9999 -4.9999 -4.9931 -4.9931 -4.9907 -4.9907 -4.9342 -4.9342 -4.9254 -4.9254 -4.8958 -4.8958 -3.0002 -3.0002 -2.9657 -2.9657 -2.9468 -2.9468 -2.9350 -2.9350 -2.9171 -2.9171 -2.9083 -2.9083 -2.8888 -2.8888 -2.8787 -2.8787 -2.8603 -2.8603 -2.8442 -2.8442 -2.8218 -2.8218 -2.8015 -2.8015 -2.7896 -2.7896 -2.7706 -2.7706 -2.7497 -2.7497 -2.7200 -2.7200 -2.7002 -2.7002 -2.6792 -2.6792 -0.8476 -0.8476 -0.1617 -0.1617 0.1988 0.1988 0.3523 0.3523 0.4969 0.4969 1.0367 1.0367 1.3370 1.3370 1.5073 1.5073 1.9158 1.9158 2.0264 2.0264 2.5581 2.5581 2.6110 2.6110 3.2754 3.2754 3.7270 3.7270 4.0055 4.0055 4.1221 4.1221 4.3125 4.3125 4.4332 4.4332 4.6905 4.6905 4.9456 4.9456 5.0320 5.0320 5.1277 5.1277 5.6853 5.6853 6.3267 6.3267 8.6334 8.6334 8.9306 8.9306 9.3912 9.3912 9.7738 9.7738 10.0777 10.0777 10.5222 10.5222 10.8392 10.8392 11.5085 11.5085 11.6444 11.6444 11.9237 11.9237 12.3830 12.3830 12.6461 12.6461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8190 ( 10322 PWs) bands (ev): -12.8315 -12.8315 -12.7965 -12.7965 -11.5594 -11.5594 -11.5419 -11.5419 -11.4951 -11.4951 -11.4782 -11.4782 -5.0420 -5.0420 -5.0331 -5.0331 -5.0298 -5.0298 -5.0197 -5.0197 -5.0083 -5.0083 -5.0038 -5.0038 -4.9693 -4.9693 -4.9641 -4.9641 -4.9549 -4.9549 -4.9259 -4.9259 -4.9189 -4.9189 -4.8980 -4.8980 -2.9944 -2.9944 -2.9665 -2.9665 -2.9475 -2.9475 -2.9292 -2.9292 -2.9029 -2.9029 -2.8852 -2.8852 -2.8728 -2.8728 -2.8530 -2.8530 -2.8350 -2.8350 -2.8126 -2.8126 -2.7968 -2.7968 -2.7764 -2.7764 -2.7593 -2.7593 -2.7415 -2.7415 -2.7286 -2.7286 -2.7194 -2.7194 -2.6925 -2.6925 -2.6770 -2.6770 -0.5811 -0.5811 0.0495 0.0495 0.4686 0.4686 0.5927 0.5927 0.6982 0.6982 0.7850 0.7850 1.2778 1.2778 1.4984 1.4984 1.7613 1.7613 1.9061 1.9061 2.6573 2.6573 2.8185 2.8185 3.1647 3.1647 3.3807 3.3807 3.8515 3.8515 4.0167 4.0167 4.0551 4.0551 4.3915 4.3915 4.8139 4.8139 4.9376 4.9376 5.1937 5.1937 5.3141 5.3141 5.6058 5.6058 5.9714 5.9714 8.3845 8.3845 8.9962 8.9962 9.3298 9.3298 9.4745 9.4745 9.6419 9.6419 9.9378 9.9378 10.1133 10.1133 10.9982 10.9982 11.3079 11.3079 11.8770 11.8770 11.9397 11.9397 12.0525 12.0525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-1.2285 ( 10346 PWs) bands (ev): -12.7969 -12.7969 -12.7969 -12.7969 -11.5088 -11.5088 -11.5088 -11.5088 -11.5079 -11.5079 -11.5079 -11.5079 -5.0365 -5.0365 -5.0356 -5.0356 -5.0222 -5.0222 -5.0202 -5.0202 -5.0066 -5.0066 -5.0055 -5.0055 -4.9511 -4.9511 -4.9507 -4.9507 -4.9292 -4.9292 -4.9285 -4.9285 -4.9076 -4.9076 -4.9073 -4.9073 -2.9853 -2.9853 -2.9810 -2.9810 -2.9486 -2.9486 -2.9383 -2.9383 -2.8956 -2.8956 -2.8907 -2.8907 -2.8513 -2.8513 -2.8416 -2.8416 -2.8202 -2.8202 -2.8091 -2.8091 -2.7758 -2.7758 -2.7721 -2.7721 -2.7363 -2.7363 -2.7305 -2.7305 -2.7077 -2.7077 -2.7005 -2.7005 -2.6772 -2.6772 -2.6745 -2.6745 -0.1643 -0.1643 -0.1641 -0.1641 0.4474 0.4474 0.4482 0.4482 0.9044 0.9044 0.9055 0.9055 1.5057 1.5057 1.5062 1.5062 2.1699 2.1699 2.1739 2.1739 2.2060 2.2060 2.2089 2.2089 3.2846 3.2846 3.2950 3.2950 3.8497 3.8497 3.8709 3.8709 4.4550 4.4550 4.4712 4.4712 4.8357 4.8357 4.8381 4.8381 5.2121 5.2121 5.2147 5.2147 5.4902 5.4902 5.4914 5.4914 8.3570 8.3570 8.3652 8.3652 8.9490 8.9490 8.9603 8.9603 9.5338 9.5338 9.5372 9.5372 11.0182 11.0182 11.0236 11.0236 11.4290 11.4290 11.4798 11.4798 11.9319 11.9319 12.0342 12.0342 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10311 PWs) bands (ev): -12.8659 -12.8659 -12.8659 -12.8659 -11.6319 -11.6319 -11.5488 -11.5488 -11.5473 -11.5473 -11.4692 -11.4692 -5.0581 -5.0581 -5.0438 -5.0438 -5.0435 -5.0435 -5.0361 -5.0361 -5.0258 -5.0258 -5.0257 -5.0257 -5.0102 -5.0102 -5.0015 -5.0015 -5.0009 -5.0009 -4.9359 -4.9359 -4.9149 -4.9149 -4.9048 -4.9048 -2.9908 -2.9908 -2.9777 -2.9777 -2.9735 -2.9735 -2.9601 -2.9601 -2.9265 -2.9265 -2.9143 -2.9143 -2.9019 -2.9019 -2.8846 -2.8846 -2.8687 -2.8687 -2.8430 -2.8430 -2.8370 -2.8370 -2.8200 -2.8200 -2.7978 -2.7978 -2.7603 -2.7603 -2.7527 -2.7527 -2.7181 -2.7181 -2.6921 -2.6921 -2.6810 -2.6810 -0.6297 -0.6297 -0.6140 -0.6140 -0.1213 -0.1213 0.2397 0.2397 0.7021 0.7021 0.7438 0.7438 1.5467 1.5467 1.5531 1.5531 1.7402 1.7402 2.4487 2.4487 2.4490 2.4490 3.0753 3.0753 3.1193 3.1193 3.7652 3.7652 4.2360 4.2360 4.4403 4.4403 4.4489 4.4489 4.5659 4.5659 4.6433 4.6433 4.6750 4.6750 4.7167 4.7167 5.2673 5.2673 5.7475 5.7475 5.7939 5.7939 8.8599 8.8599 9.0379 9.0379 9.1134 9.1134 9.5818 9.5818 9.6180 9.6180 9.8254 9.8254 12.0442 12.0442 12.3855 12.3855 12.4994 12.4994 12.8763 12.8763 12.9082 12.9082 13.3092 13.3092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4095 ( 10281 PWs) bands (ev): -12.8488 -12.8488 -12.8488 -12.8488 -11.6105 -11.6105 -11.5388 -11.5388 -11.5374 -11.5374 -11.4695 -11.4695 -5.0510 -5.0510 -5.0410 -5.0410 -5.0374 -5.0374 -5.0245 -5.0245 -5.0222 -5.0222 -5.0085 -5.0085 -4.9985 -4.9985 -4.9935 -4.9935 -4.9889 -4.9889 -4.9311 -4.9311 -4.9220 -4.9220 -4.8989 -4.8989 -3.0031 -3.0031 -2.9679 -2.9679 -2.9506 -2.9506 -2.9362 -2.9362 -2.9141 -2.9141 -2.9091 -2.9091 -2.8808 -2.8808 -2.8776 -2.8776 -2.8611 -2.8611 -2.8327 -2.8327 -2.8299 -2.8299 -2.8043 -2.8043 -2.7810 -2.7810 -2.7695 -2.7695 -2.7524 -2.7524 -2.7233 -2.7233 -2.7020 -2.7020 -2.6757 -2.6757 -0.5451 -0.5451 -0.5315 -0.5315 0.0985 0.0985 0.3249 0.3249 0.8124 0.8124 0.8466 0.8466 1.3948 1.3948 1.3994 1.3994 1.7118 1.7118 2.2145 2.2145 2.2219 2.2219 3.3707 3.3707 3.3875 3.3875 3.7595 3.7595 3.8901 3.8901 4.2472 4.2472 4.2521 4.2521 4.3239 4.3239 4.6878 4.6878 4.7122 4.7122 4.7497 4.7497 5.5495 5.5495 5.8142 5.8142 5.8545 5.8545 8.9747 8.9747 9.2821 9.2821 9.3861 9.3861 9.7279 9.7279 9.9401 9.9401 9.9577 9.9577 10.8901 10.8901 11.3243 11.3243 11.4682 11.4682 12.0469 12.0469 12.1174 12.1174 12.8833 12.8833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8190 ( 10338 PWs) bands (ev): -12.8143 -12.8143 -12.8142 -12.8142 -11.5596 -11.5596 -11.5188 -11.5188 -11.5178 -11.5178 -11.4781 -11.4781 -5.0411 -5.0411 -5.0364 -5.0364 -5.0278 -5.0278 -5.0209 -5.0209 -5.0132 -5.0132 -5.0010 -5.0010 -4.9655 -4.9655 -4.9633 -4.9633 -4.9591 -4.9591 -4.9238 -4.9238 -4.9229 -4.9229 -4.8943 -4.8943 -2.9984 -2.9984 -2.9594 -2.9594 -2.9581 -2.9581 -2.9299 -2.9299 -2.8988 -2.8988 -2.8951 -2.8951 -2.8603 -2.8603 -2.8560 -2.8560 -2.8445 -2.8445 -2.8063 -2.8063 -2.8060 -2.8060 -2.7654 -2.7654 -2.7517 -2.7517 -2.7446 -2.7446 -2.7258 -2.7258 -2.7130 -2.7130 -2.6938 -2.6938 -2.6743 -2.6743 -0.3004 -0.3004 -0.2924 -0.2924 0.5756 0.5756 0.6117 0.6117 0.6162 0.6162 0.7054 0.7054 1.4404 1.4404 1.4716 1.4716 1.5795 1.5795 2.1541 2.1541 2.1589 2.1589 2.9656 2.9656 3.3765 3.3765 3.3943 3.3943 3.9243 3.9243 4.0403 4.0403 4.4014 4.4014 4.4412 4.4412 4.6480 4.6480 4.7045 4.7045 4.9076 4.9076 5.5470 5.5470 5.8119 5.8119 5.8133 5.8133 8.6555 8.6555 8.6731 8.6731 9.0868 9.0868 9.5145 9.5145 9.6537 9.6537 10.0029 10.0029 10.2634 10.2634 10.9889 10.9889 11.4450 11.4450 11.4874 11.4874 11.6376 11.6376 12.1264 12.1264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-1.2285 ( 10356 PWs) bands (ev): -12.7968 -12.7968 -12.7968 -12.7968 -11.5089 -11.5089 -11.5087 -11.5087 -11.5080 -11.5080 -11.5078 -11.5078 -5.0339 -5.0339 -5.0334 -5.0334 -5.0267 -5.0267 -5.0237 -5.0237 -5.0105 -5.0105 -5.0032 -5.0032 -4.9490 -4.9490 -4.9453 -4.9453 -4.9356 -4.9356 -4.9315 -4.9315 -4.9074 -4.9074 -4.9040 -4.9040 -2.9936 -2.9936 -2.9754 -2.9754 -2.9510 -2.9510 -2.9367 -2.9367 -2.9068 -2.9068 -2.9045 -2.9045 -2.8300 -2.8300 -2.8270 -2.8270 -2.8216 -2.8216 -2.8119 -2.8119 -2.8074 -2.8074 -2.7652 -2.7652 -2.7221 -2.7221 -2.7201 -2.7201 -2.7053 -2.7053 -2.7049 -2.7049 -2.6828 -2.6828 -2.6589 -2.6589 -0.0050 -0.0050 -0.0033 -0.0033 0.2083 0.2083 0.2176 0.2176 0.9123 0.9123 0.9368 0.9368 1.6395 1.6395 1.6633 1.6633 1.9622 1.9622 1.9793 1.9793 2.2712 2.2712 2.2717 2.2717 3.1498 3.1498 3.1500 3.1500 3.9627 3.9627 3.9679 3.9679 4.5365 4.5365 4.5926 4.5926 4.9715 4.9715 4.9786 4.9786 5.1768 5.1768 5.1892 5.1892 5.4555 5.4555 5.5270 5.5270 8.1611 8.1611 8.1937 8.1937 8.9285 8.9285 9.0269 9.0269 9.3649 9.3649 9.4427 9.4427 10.9691 10.9691 11.0980 11.0980 11.3558 11.3558 11.5776 11.5776 11.9112 11.9113 12.1948 12.1948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4095 ( 10327 PWs) bands (ev): -12.8782 -12.8782 -12.8179 -12.8179 -11.6101 -11.6101 -11.5791 -11.5791 -11.4983 -11.4983 -11.4697 -11.4697 -5.0488 -5.0488 -5.0401 -5.0401 -5.0347 -5.0347 -5.0301 -5.0301 -5.0178 -5.0178 -5.0083 -5.0083 -4.9999 -4.9999 -4.9931 -4.9931 -4.9907 -4.9907 -4.9342 -4.9342 -4.9254 -4.9254 -4.8958 -4.8958 -3.0002 -3.0002 -2.9657 -2.9657 -2.9468 -2.9468 -2.9350 -2.9350 -2.9171 -2.9171 -2.9083 -2.9083 -2.8888 -2.8888 -2.8787 -2.8787 -2.8603 -2.8603 -2.8442 -2.8442 -2.8218 -2.8218 -2.8015 -2.8015 -2.7896 -2.7896 -2.7706 -2.7706 -2.7497 -2.7497 -2.7200 -2.7200 -2.7002 -2.7002 -2.6792 -2.6792 -0.8476 -0.8476 -0.1617 -0.1617 0.1988 0.1988 0.3523 0.3523 0.4969 0.4969 1.0367 1.0367 1.3370 1.3370 1.5073 1.5073 1.9158 1.9158 2.0264 2.0264 2.5581 2.5581 2.6110 2.6110 3.2754 3.2754 3.7270 3.7270 4.0055 4.0055 4.1221 4.1221 4.3125 4.3125 4.4332 4.4332 4.6905 4.6905 4.9456 4.9456 5.0320 5.0320 5.1277 5.1277 5.6853 5.6853 6.3267 6.3267 8.6334 8.6334 8.9306 8.9306 9.3912 9.3912 9.7738 9.7738 10.0777 10.0777 10.5222 10.5222 10.8392 10.8392 11.5085 11.5085 11.6444 11.6444 11.9237 11.9237 12.3830 12.3830 12.6461 12.6461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8190 ( 10322 PWs) bands (ev): -12.8315 -12.8315 -12.7965 -12.7965 -11.5594 -11.5594 -11.5419 -11.5419 -11.4951 -11.4951 -11.4782 -11.4782 -5.0420 -5.0420 -5.0331 -5.0331 -5.0298 -5.0298 -5.0197 -5.0197 -5.0083 -5.0083 -5.0038 -5.0038 -4.9693 -4.9693 -4.9641 -4.9641 -4.9549 -4.9549 -4.9259 -4.9259 -4.9189 -4.9189 -4.8980 -4.8980 -2.9944 -2.9944 -2.9665 -2.9665 -2.9475 -2.9475 -2.9292 -2.9292 -2.9029 -2.9029 -2.8852 -2.8852 -2.8728 -2.8728 -2.8530 -2.8530 -2.8350 -2.8350 -2.8126 -2.8126 -2.7968 -2.7968 -2.7764 -2.7764 -2.7593 -2.7593 -2.7415 -2.7415 -2.7286 -2.7286 -2.7194 -2.7194 -2.6925 -2.6925 -2.6770 -2.6770 -0.5811 -0.5811 0.0495 0.0495 0.4686 0.4686 0.5927 0.5927 0.6982 0.6982 0.7850 0.7850 1.2778 1.2778 1.4984 1.4984 1.7613 1.7613 1.9061 1.9061 2.6573 2.6573 2.8185 2.8185 3.1647 3.1647 3.3807 3.3807 3.8515 3.8515 4.0167 4.0167 4.0551 4.0551 4.3915 4.3915 4.8139 4.8139 4.9376 4.9376 5.1937 5.1937 5.3141 5.3141 5.6058 5.6058 5.9714 5.9714 8.3845 8.3845 8.9962 8.9962 9.3298 9.3298 9.4745 9.4745 9.6419 9.6419 9.9378 9.9378 10.1133 10.1133 10.9982 10.9982 11.3079 11.3079 11.8770 11.8770 11.9397 11.9397 12.0525 12.0525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4095 ( 10281 PWs) bands (ev): -12.8488 -12.8488 -12.8488 -12.8488 -11.6105 -11.6105 -11.5388 -11.5388 -11.5374 -11.5374 -11.4695 -11.4695 -5.0510 -5.0510 -5.0410 -5.0410 -5.0374 -5.0374 -5.0245 -5.0245 -5.0222 -5.0222 -5.0085 -5.0085 -4.9985 -4.9985 -4.9935 -4.9935 -4.9889 -4.9889 -4.9311 -4.9311 -4.9220 -4.9220 -4.8989 -4.8989 -3.0031 -3.0031 -2.9679 -2.9679 -2.9506 -2.9506 -2.9362 -2.9362 -2.9141 -2.9141 -2.9091 -2.9091 -2.8808 -2.8808 -2.8776 -2.8776 -2.8611 -2.8611 -2.8327 -2.8327 -2.8299 -2.8299 -2.8043 -2.8043 -2.7810 -2.7810 -2.7695 -2.7695 -2.7524 -2.7524 -2.7233 -2.7233 -2.7020 -2.7020 -2.6757 -2.6757 -0.5451 -0.5451 -0.5315 -0.5315 0.0985 0.0985 0.3249 0.3249 0.8124 0.8124 0.8466 0.8466 1.3948 1.3948 1.3994 1.3994 1.7118 1.7118 2.2145 2.2145 2.2219 2.2219 3.3707 3.3707 3.3875 3.3875 3.7595 3.7595 3.8901 3.8901 4.2472 4.2472 4.2521 4.2521 4.3239 4.3239 4.6878 4.6878 4.7122 4.7122 4.7497 4.7497 5.5495 5.5495 5.8142 5.8142 5.8545 5.8545 8.9747 8.9747 9.2821 9.2821 9.3861 9.3861 9.7279 9.7279 9.9401 9.9401 9.9577 9.9577 10.8901 10.8901 11.3243 11.3243 11.4682 11.4682 12.0469 12.0469 12.1174 12.1174 12.8833 12.8833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8190 ( 10338 PWs) bands (ev): -12.8143 -12.8143 -12.8142 -12.8142 -11.5596 -11.5596 -11.5188 -11.5188 -11.5178 -11.5178 -11.4781 -11.4781 -5.0411 -5.0411 -5.0364 -5.0364 -5.0278 -5.0278 -5.0209 -5.0209 -5.0132 -5.0132 -5.0010 -5.0010 -4.9655 -4.9655 -4.9633 -4.9633 -4.9591 -4.9591 -4.9238 -4.9238 -4.9229 -4.9229 -4.8943 -4.8943 -2.9984 -2.9984 -2.9594 -2.9594 -2.9581 -2.9581 -2.9299 -2.9299 -2.8988 -2.8988 -2.8951 -2.8951 -2.8603 -2.8603 -2.8560 -2.8560 -2.8445 -2.8445 -2.8063 -2.8063 -2.8060 -2.8060 -2.7654 -2.7654 -2.7517 -2.7517 -2.7446 -2.7446 -2.7258 -2.7258 -2.7130 -2.7130 -2.6938 -2.6938 -2.6743 -2.6743 -0.3004 -0.3004 -0.2924 -0.2924 0.5756 0.5756 0.6117 0.6117 0.6162 0.6162 0.7054 0.7054 1.4404 1.4404 1.4716 1.4716 1.5795 1.5795 2.1541 2.1541 2.1589 2.1589 2.9656 2.9656 3.3765 3.3765 3.3943 3.3943 3.9243 3.9243 4.0403 4.0403 4.4014 4.4014 4.4412 4.4412 4.6480 4.6480 4.7045 4.7045 4.9076 4.9076 5.5470 5.5470 5.8119 5.8119 5.8133 5.8133 8.6555 8.6555 8.6731 8.6731 9.0868 9.0868 9.5145 9.5145 9.6537 9.6537 10.0029 10.0029 10.2634 10.2634 10.9889 10.9889 11.4450 11.4450 11.4874 11.4874 11.6376 11.6376 12.1264 12.1264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.7647 ev ! total energy = -906.38252630 Ry Harris-Foulkes estimate = -906.38252630 Ry estimated scf accuracy < 9.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -357.21923820 Ry hartree contribution = 262.54240760 Ry xc contribution = -243.88215501 Ry ewald contribution = -567.82354069 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 23 iterations Writing output data file Tl3BO3.save init_run : 4.20s CPU 4.37s WALL ( 1 calls) electrons : 242.72s CPU 245.50s WALL ( 1 calls) Called by init_run: wfcinit : 3.72s CPU 3.81s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 206.04s CPU 208.41s WALL ( 23 calls) sum_band : 33.90s CPU 34.25s WALL ( 23 calls) v_of_rho : 0.22s CPU 0.24s WALL ( 24 calls) v_h : 0.00s CPU 0.02s WALL ( 24 calls) v_xc : 0.22s CPU 0.22s WALL ( 24 calls) newd : 2.29s CPU 2.31s WALL ( 24 calls) mix_rho : 0.18s CPU 0.18s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.29s WALL ( 752 calls) cegterg : 201.68s CPU 203.75s WALL ( 368 calls) Called by sum_band: sum_band:bec : 3.09s CPU 3.13s WALL ( 368 calls) addusdens : 1.12s CPU 1.15s WALL ( 23 calls) Called by *egterg: h_psi : 134.16s CPU 136.10s WALL ( 1444 calls) s_psi : 9.98s CPU 9.98s WALL ( 1444 calls) g_psi : 0.14s CPU 0.13s WALL ( 1060 calls) cdiaghg : 42.66s CPU 42.79s WALL ( 1428 calls) cegterg:over : 7.00s CPU 6.96s WALL ( 1060 calls) cegterg:upda : 4.34s CPU 4.31s WALL ( 1060 calls) cegterg:last : 2.09s CPU 2.06s WALL ( 368 calls) cdiaghg:chol : 2.00s CPU 2.06s WALL ( 1428 calls) cdiaghg:inve : 1.64s CPU 1.59s WALL ( 1428 calls) cdiaghg:para : 2.99s CPU 3.14s WALL ( 2856 calls) Called by h_psi: h_psi:vloc : 116.19s CPU 118.17s WALL ( 1444 calls) h_psi:vnl : 17.70s CPU 17.67s WALL ( 1444 calls) add_vuspsi : 9.16s CPU 9.00s WALL ( 1444 calls) General routines calbec : 12.13s CPU 12.27s WALL ( 1812 calls) fft : 0.64s CPU 0.57s WALL ( 728 calls) ffts : 0.06s CPU 0.09s WALL ( 188 calls) fftw : 133.76s CPU 135.89s WALL ( 610868 calls) interpolate : 0.26s CPU 0.24s WALL ( 188 calls) Parallel routines fft_scatter : 73.66s CPU 75.38s WALL ( 611784 calls) PWSCF : 4m13.36s CPU 4m19.08s WALL This run was terminated on: 4:19:10 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=