Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 2:41 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file F.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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 90 66 18 3406 2141 318 Max 91 67 19 3412 2159 323 Sum 3253 2395 673 122685 77377 11527 bravais-lattice index = 14 lattice parameter (alat) = 11.3928 a.u. unit-cell volume = 1045.6167 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 364.0000 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)= 11.392766 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 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. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 3 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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. # 4 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 Tl 13.00 204.38330 Tl( 1.00) Na 9.00 22.98980 Na( 1.00) Rh 17.00 102.90550 Rh( 1.00) F 7.00 18.99840 F( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 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_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 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_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 122685 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 77377 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.92 Mb ( 536, 112) NL pseudopotentials 0.82 Mb ( 268, 200) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3407) G-vector shells 0.01 Mb ( 723) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.66 Mb ( 536, 448) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.68 Mb ( 200, 2, 112) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 93.98925, renormalised to 94.00000 Starting wfc are 114 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 79.9 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 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 13.5 secs total energy = -848.92513697 Ry Harris-Foulkes estimate = -849.81734722 Ry estimated scf accuracy < 1.20242668 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 2.6 total cpu time spent up to now is 22.7 secs total energy = -848.90518914 Ry Harris-Foulkes estimate = -850.02686202 Ry estimated scf accuracy < 2.61332310 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 2.4 total cpu time spent up to now is 31.2 secs total energy = -849.45122842 Ry Harris-Foulkes estimate = -849.53167720 Ry estimated scf accuracy < 0.20491814 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-04, avg # of iterations = 4.3 total cpu time spent up to now is 40.4 secs total energy = -849.30661060 Ry Harris-Foulkes estimate = -849.59894993 Ry estimated scf accuracy < 20.98240113 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-04, avg # of iterations = 3.0 total cpu time spent up to now is 48.6 secs total energy = -849.48670537 Ry Harris-Foulkes estimate = -849.49036431 Ry estimated scf accuracy < 0.08432502 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-05, avg # of iterations = 1.7 total cpu time spent up to now is 55.5 secs total energy = -849.48823465 Ry Harris-Foulkes estimate = -849.48838527 Ry estimated scf accuracy < 0.00962507 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 2.8 total cpu time spent up to now is 62.9 secs total energy = -849.48829162 Ry Harris-Foulkes estimate = -849.48832184 Ry estimated scf accuracy < 0.00161115 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 2.8 total cpu time spent up to now is 70.2 secs total energy = -849.48831431 Ry Harris-Foulkes estimate = -849.48831475 Ry estimated scf accuracy < 0.00004858 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-08, avg # of iterations = 2.4 total cpu time spent up to now is 77.6 secs total energy = -849.48831622 Ry Harris-Foulkes estimate = -849.48831630 Ry estimated scf accuracy < 0.00000341 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-09, avg # of iterations = 3.0 total cpu time spent up to now is 85.4 secs total energy = -849.48831649 Ry Harris-Foulkes estimate = -849.48831650 Ry estimated scf accuracy < 0.00000057 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-10, avg # of iterations = 2.1 total cpu time spent up to now is 92.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9721 PWs) bands (ev): -72.0300 -72.0300 -43.4621 -43.4621 -42.6168 -42.6168 -38.7150 -38.7150 -38.7150 -38.7150 -16.4396 -16.4396 -16.1899 -16.1899 -16.1357 -16.1357 -16.1357 -16.1357 -16.0779 -16.0779 -16.0779 -16.0779 -15.3421 -15.3421 -15.1882 -15.1882 -15.1882 -15.1882 -4.7258 -4.7258 -4.7258 -4.7258 -4.6971 -4.6971 -4.6971 -4.6971 -2.5555 -2.5555 -2.5555 -2.5555 -2.5274 -2.5274 -2.5095 -2.5095 -2.4865 -2.4865 -2.4865 -2.4865 0.3912 0.3912 0.5038 0.5038 0.5038 0.5038 0.8928 0.8928 0.9162 0.9162 0.9162 0.9162 1.4733 1.4733 1.5545 1.5545 1.5545 1.5545 2.2423 2.2423 2.8393 2.8393 2.8866 2.8866 2.8866 2.8866 2.9159 2.9159 2.9327 2.9327 2.9327 2.9327 3.3025 3.3025 3.3851 3.3851 3.4167 3.4167 3.4167 3.4167 6.0203 6.0203 6.0203 6.0203 6.2303 6.2303 8.7855 8.7855 8.7855 8.7855 10.6437 10.6437 11.7764 11.7764 12.1000 12.1000 12.1000 12.1000 13.7184 13.7184 13.7184 13.7184 14.7526 14.7526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 9666 PWs) bands (ev): -72.0300 -72.0300 -43.4621 -43.4621 -42.6168 -42.6168 -38.7150 -38.7150 -38.7150 -38.7150 -16.4517 -16.4517 -16.2117 -16.2117 -16.1856 -16.1856 -16.1222 -16.1222 -16.0326 -16.0326 -16.0205 -16.0205 -15.3534 -15.3534 -15.2020 -15.2020 -15.1951 -15.1951 -4.7300 -4.7300 -4.7255 -4.7255 -4.7081 -4.7081 -4.7025 -4.7025 -2.5622 -2.5622 -2.5550 -2.5550 -2.5408 -2.5408 -2.5223 -2.5223 -2.5082 -2.5082 -2.4987 -2.4987 0.4628 0.4628 0.4657 0.4657 0.4941 0.4941 0.7644 0.7644 1.0100 1.0100 1.0192 1.0192 1.3111 1.3111 1.6174 1.6174 1.6655 1.6655 1.9788 1.9788 2.7581 2.7581 2.7834 2.7834 2.9096 2.9096 2.9368 2.9368 2.9411 2.9411 3.3352 3.3352 3.3648 3.3648 3.3678 3.3678 3.3757 3.3757 3.6668 3.6668 6.0731 6.0731 6.0820 6.0820 6.2893 6.2893 8.7477 8.7477 8.7483 8.7483 10.4610 10.4610 11.3093 11.3093 11.8011 11.8011 12.0429 12.0429 12.8418 12.8418 13.1970 13.1970 15.7320 15.7321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 9687 PWs) bands (ev): -72.0300 -72.0300 -43.4621 -43.4621 -42.6168 -42.6168 -38.7150 -38.7150 -38.7150 -38.7150 -16.4679 -16.4679 -16.2435 -16.2435 -16.2263 -16.2263 -16.0793 -16.0793 -15.9850 -15.9850 -15.9674 -15.9674 -15.3740 -15.3740 -15.2246 -15.2246 -15.2068 -15.2068 -4.7353 -4.7353 -4.7277 -4.7277 -4.7227 -4.7227 -4.7137 -4.7137 -2.5681 -2.5681 -2.5650 -2.5650 -2.5623 -2.5623 -2.5473 -2.5473 -2.5323 -2.5323 -2.5186 -2.5186 0.4058 0.4058 0.4110 0.4110 0.4931 0.4931 0.8311 0.8311 1.0617 1.0617 1.2271 1.2271 1.2324 1.2324 1.6225 1.6225 1.7969 1.7969 1.8334 1.8334 2.5230 2.5230 2.5677 2.5677 2.9776 2.9776 3.0059 3.0059 3.0138 3.0138 3.2136 3.2136 3.2438 3.2438 3.2860 3.2860 3.7733 3.7733 4.3640 4.3640 6.1554 6.1554 6.1931 6.1931 6.4018 6.4018 8.6849 8.6849 8.6887 8.6887 10.1773 10.1773 10.4936 10.4936 11.5750 11.5750 11.9339 11.9339 12.0812 12.0812 12.4682 12.4682 16.8783 16.8788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0816 ( 9666 PWs) bands (ev): -72.0300 -72.0300 -43.4621 -43.4621 -42.6168 -42.6168 -38.7150 -38.7150 -38.7150 -38.7150 -16.4517 -16.4517 -16.2117 -16.2117 -16.1856 -16.1856 -16.1222 -16.1222 -16.0326 -16.0326 -16.0205 -16.0205 -15.3534 -15.3534 -15.2020 -15.2020 -15.1951 -15.1951 -4.7300 -4.7300 -4.7255 -4.7255 -4.7081 -4.7081 -4.7025 -4.7025 -2.5622 -2.5622 -2.5550 -2.5550 -2.5408 -2.5408 -2.5223 -2.5223 -2.5082 -2.5082 -2.4987 -2.4987 0.4628 0.4628 0.4657 0.4657 0.4941 0.4941 0.7644 0.7644 1.0100 1.0100 1.0192 1.0192 1.3111 1.3111 1.6174 1.6174 1.6655 1.6655 1.9788 1.9788 2.7581 2.7581 2.7834 2.7834 2.9096 2.9096 2.9368 2.9368 2.9411 2.9411 3.3352 3.3352 3.3648 3.3648 3.3678 3.3678 3.3757 3.3757 3.6668 3.6668 6.0731 6.0731 6.0820 6.0820 6.2893 6.2893 8.7477 8.7477 8.7483 8.7483 10.4610 10.4610 11.3093 11.3093 11.8011 11.8011 12.0429 12.0429 12.8418 12.8418 13.1970 13.1970 15.7321 15.7321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1633 ( 9657 PWs) bands (ev): -72.0300 -72.0300 -43.4621 -43.4621 -42.6167 -42.6167 -38.7150 -38.7150 -38.7149 -38.7149 -16.4435 -16.4435 -16.2055 -16.2055 -16.1680 -16.1680 -16.1366 -16.1366 -16.0761 -16.0761 -15.9977 -15.9977 -15.3524 -15.3524 -15.2063 -15.2063 -15.1880 -15.1880 -4.7319 -4.7319 -4.7256 -4.7256 -4.7145 -4.7145 -4.7010 -4.7010 -2.5712 -2.5712 -2.5508 -2.5508 -2.5430 -2.5430 -2.5255 -2.5255 -2.5249 -2.5249 -2.4934 -2.4934 0.3544 0.3544 0.5013 0.5013 0.5617 0.5617 0.6659 0.6659 1.0769 1.0769 1.0819 1.0819 1.3172 1.3172 1.6017 1.6017 1.6506 1.6506 2.0068 2.0068 2.7294 2.7294 2.7606 2.7606 2.8920 2.8920 2.9105 2.9105 2.9560 2.9560 3.2904 3.2904 3.3106 3.3106 3.4163 3.4163 3.5977 3.5977 3.6783 3.6783 6.0916 6.0916 6.1033 6.1033 6.3103 6.3103 8.6526 8.6526 8.7880 8.7880 10.3863 10.3863 10.9772 10.9772 11.6150 11.6150 12.1803 12.1803 12.7038 12.7038 13.6442 13.6442 15.5785 15.5785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.4082 ( 9677 PWs) bands (ev): -72.0300 -72.0300 -43.4621 -43.4621 -42.6168 -42.6168 -38.7150 -38.7150 -38.7150 -38.7150 -16.4379 -16.4379 -16.2286 -16.2286 -16.1960 -16.1960 -16.1127 -16.1127 -16.0272 -16.0272 -16.0034 -16.0034 -15.3579 -15.3579 -15.2128 -15.2128 -15.1967 -15.1967 -4.7378 -4.7378 -4.7309 -4.7309 -4.7248 -4.7248 -4.7089 -4.7089 -2.5846 -2.5846 -2.5677 -2.5677 -2.5573 -2.5573 -2.5459 -2.5459 -2.5370 -2.5370 -2.5085 -2.5085 0.2823 0.2823 0.4608 0.4608 0.5167 0.5167 0.7021 0.7021 0.9722 0.9722 1.2804 1.2804 1.4289 1.4289 1.6861 1.6861 1.7811 1.7811 1.9437 1.9437 2.5406 2.5406 2.6696 2.6696 2.7683 2.7683 2.9323 2.9323 2.9802 2.9802 3.1736 3.1736 3.1974 3.1974 3.3695 3.3695 4.0186 4.0186 4.2446 4.2446 6.1728 6.1728 6.1960 6.1960 6.4053 6.4053 8.5218 8.5218 8.7486 8.7486 10.1019 10.1019 10.2510 10.2510 11.2739 11.2739 12.1260 12.1260 12.3620 12.3620 13.1120 13.1120 16.1871 16.1871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 9681 PWs) bands (ev): -72.0300 -72.0300 -43.4621 -43.4621 -42.6168 -42.6168 -38.7150 -38.7150 -38.7150 -38.7150 -16.4445 -16.4445 -16.2370 -16.2370 -16.2099 -16.2099 -16.0966 -16.0966 -16.0250 -16.0250 -15.9747 -15.9747 -15.3649 -15.3649 -15.2188 -15.2188 -15.2019 -15.2019 -4.7402 -4.7402 -4.7351 -4.7351 -4.7211 -4.7211 -4.7168 -4.7168 -2.5851 -2.5851 -2.5759 -2.5759 -2.5655 -2.5655 -2.5550 -2.5550 -2.5295 -2.5295 -2.5248 -2.5248 0.3030 0.3030 0.4125 0.4125 0.5004 0.5004 0.7184 0.7184 0.8948 0.8948 1.3237 1.3237 1.5256 1.5256 1.7956 1.7956 1.8861 1.8861 1.9153 1.9153 2.4595 2.4595 2.5393 2.5393 2.7281 2.7281 2.8714 2.8714 3.0224 3.0224 3.1472 3.1472 3.2227 3.2227 3.2654 3.2654 4.1685 4.1685 4.4870 4.4870 6.2024 6.2024 6.2340 6.2340 6.4470 6.4470 8.5384 8.5384 8.6836 8.6836 9.9223 9.9223 10.1643 10.1643 11.3773 11.3773 11.5413 11.5413 12.5091 12.5091 12.7388 12.7388 16.5618 16.5618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.3266 ( 9687 PWs) bands (ev): -72.0300 -72.0300 -43.4621 -43.4621 -42.6168 -42.6168 -38.7150 -38.7150 -38.7150 -38.7150 -16.4534 -16.4534 -16.2367 -16.2367 -16.1641 -16.1641 -16.1471 -16.1471 -16.0219 -16.0219 -15.9753 -15.9753 -15.3631 -15.3631 -15.2170 -15.2170 -15.1957 -15.1957 -4.7355 -4.7355 -4.7247 -4.7247 -4.7223 -4.7223 -4.7085 -4.7085 -2.5758 -2.5758 -2.5579 -2.5579 -2.5470 -2.5470 -2.5416 -2.5416 -2.5360 -2.5360 -2.5080 -2.5080 0.3958 0.3958 0.4134 0.4134 0.6204 0.6204 0.6323 0.6323 0.9640 0.9640 1.1363 1.1363 1.4311 1.4311 1.6681 1.6681 1.8026 1.8026 1.8733 1.8733 2.6709 2.6709 2.7295 2.7295 2.7676 2.7676 2.8079 2.8079 2.9930 2.9930 3.2500 3.2500 3.2812 3.2812 3.3305 3.3305 3.9342 3.9342 4.0056 4.0056 6.1411 6.1411 6.1591 6.1591 6.3670 6.3670 8.6838 8.6838 8.6870 8.6870 10.2117 10.2117 10.7018 10.7018 11.4591 11.4591 12.0253 12.0253 12.1955 12.1955 13.1791 13.1791 16.2128 16.2128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1633 ( 9687 PWs) bands (ev): -72.0300 -72.0300 -43.4621 -43.4621 -42.6168 -42.6168 -38.7150 -38.7150 -38.7150 -38.7150 -16.4679 -16.4679 -16.2435 -16.2435 -16.2263 -16.2263 -16.0793 -16.0793 -15.9850 -15.9850 -15.9674 -15.9674 -15.3740 -15.3740 -15.2246 -15.2246 -15.2068 -15.2068 -4.7353 -4.7353 -4.7277 -4.7277 -4.7227 -4.7227 -4.7137 -4.7137 -2.5681 -2.5681 -2.5650 -2.5650 -2.5623 -2.5623 -2.5473 -2.5473 -2.5323 -2.5323 -2.5186 -2.5186 0.4058 0.4058 0.4110 0.4110 0.4931 0.4931 0.8311 0.8311 1.0617 1.0617 1.2271 1.2271 1.2324 1.2324 1.6225 1.6225 1.7969 1.7969 1.8334 1.8334 2.5230 2.5230 2.5677 2.5677 2.9776 2.9776 3.0059 3.0059 3.0138 3.0138 3.2136 3.2136 3.2438 3.2438 3.2860 3.2860 3.7733 3.7733 4.3640 4.3640 6.1554 6.1554 6.1931 6.1931 6.4018 6.4018 8.6849 8.6849 8.6887 8.6887 10.1773 10.1773 10.4936 10.4936 11.5750 11.5750 11.9339 11.9339 12.0812 12.0812 12.4682 12.4682 16.8782 16.8788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.0816 ( 9677 PWs) bands (ev): -72.0300 -72.0300 -43.4621 -43.4621 -42.6168 -42.6168 -38.7150 -38.7150 -38.7150 -38.7150 -16.4379 -16.4379 -16.2286 -16.2286 -16.1960 -16.1960 -16.1127 -16.1127 -16.0272 -16.0272 -16.0034 -16.0034 -15.3579 -15.3579 -15.2128 -15.2128 -15.1967 -15.1967 -4.7378 -4.7378 -4.7309 -4.7309 -4.7248 -4.7248 -4.7089 -4.7089 -2.5846 -2.5846 -2.5677 -2.5677 -2.5573 -2.5573 -2.5459 -2.5459 -2.5370 -2.5370 -2.5085 -2.5085 0.2823 0.2823 0.4608 0.4608 0.5167 0.5167 0.7021 0.7021 0.9722 0.9722 1.2804 1.2804 1.4289 1.4289 1.6861 1.6861 1.7811 1.7811 1.9437 1.9437 2.5406 2.5406 2.6696 2.6696 2.7683 2.7683 2.9323 2.9323 2.9802 2.9802 3.1736 3.1736 3.1974 3.1974 3.3695 3.3695 4.0186 4.0186 4.2446 4.2446 6.1728 6.1728 6.1960 6.1960 6.4053 6.4053 8.5218 8.5218 8.7486 8.7486 10.1019 10.1019 10.2510 10.2510 11.2739 11.2739 12.1260 12.1260 12.3620 12.3620 13.1120 13.1120 16.1871 16.1871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.3266 ( 9669 PWs) bands (ev): -72.0300 -72.0300 -43.4621 -43.4621 -42.6168 -42.6168 -38.7150 -38.7150 -38.7150 -38.7150 -16.3786 -16.3786 -16.1993 -16.1993 -16.1737 -16.1737 -16.1383 -16.1383 -16.0807 -16.0807 -16.0733 -16.0733 -15.3401 -15.3401 -15.1988 -15.1988 -15.1878 -15.1878 -4.7425 -4.7425 -4.7422 -4.7422 -4.7262 -4.7262 -4.7075 -4.7075 -2.6031 -2.6031 -2.5877 -2.5877 -2.5721 -2.5721 -2.5437 -2.5437 -2.5379 -2.5379 -2.5036 -2.5036 0.1450 0.1450 0.3761 0.3761 0.5012 0.5012 0.7928 0.7928 0.9822 0.9822 1.4235 1.4235 1.4535 1.4535 1.7862 1.7862 1.8325 1.8325 2.0105 2.0105 2.4604 2.4604 2.4610 2.4610 2.8841 2.8841 2.9677 2.9677 3.0124 3.0124 3.0504 3.0504 3.0672 3.0672 3.4278 3.4278 4.1553 4.1553 4.5452 4.5452 6.2282 6.2282 6.2408 6.2408 6.4584 6.4584 8.2286 8.2286 8.7920 8.7920 9.6537 9.6537 9.9388 9.9388 11.0098 11.0098 12.3054 12.3054 12.6074 12.6074 13.5158 13.5158 15.8040 15.8041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.6532 ( 9685 PWs) bands (ev): -72.0300 -72.0300 -43.4621 -43.4621 -42.6168 -42.6168 -38.7150 -38.7150 -38.7150 -38.7150 -16.3871 -16.3871 -16.1994 -16.1994 -16.1640 -16.1640 -16.1516 -16.1516 -16.1067 -16.1067 -16.0245 -16.0245 -15.3441 -15.3441 -15.1991 -15.1991 -15.1943 -15.1943 -4.7466 -4.7466 -4.7415 -4.7415 -4.7248 -4.7248 -4.7122 -4.7122 -2.6024 -2.6024 -2.5944 -2.5944 -2.5742 -2.5742 -2.5512 -2.5512 -2.5330 -2.5330 -2.5143 -2.5143 0.1609 0.1609 0.3954 0.3954 0.4686 0.4686 0.7150 0.7150 0.8958 0.8958 1.4742 1.4742 1.7153 1.7153 1.7683 1.7683 1.8861 1.8861 2.0763 2.0763 2.3757 2.3757 2.4529 2.4529 2.7837 2.7837 2.8119 2.8119 3.0087 3.0087 3.0353 3.0353 3.1036 3.1036 3.3749 3.3749 4.3279 4.3279 4.6549 4.6549 6.2518 6.2518 6.2626 6.2626 6.4835 6.4835 8.2364 8.2364 8.7468 8.7468 9.5332 9.5332 9.9331 9.9331 10.9892 10.9892 11.9788 11.9788 12.7704 12.7704 13.1300 13.1300 16.0776 16.0776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4082 ( 9681 PWs) bands (ev): -72.0300 -72.0300 -43.4621 -43.4621 -42.6168 -42.6168 -38.7150 -38.7150 -38.7150 -38.7150 -16.4445 -16.4445 -16.2370 -16.2370 -16.2099 -16.2099 -16.0966 -16.0966 -16.0250 -16.0250 -15.9747 -15.9747 -15.3649 -15.3649 -15.2188 -15.2188 -15.2019 -15.2019 -4.7402 -4.7402 -4.7351 -4.7351 -4.7211 -4.7211 -4.7168 -4.7168 -2.5851 -2.5851 -2.5759 -2.5759 -2.5655 -2.5655 -2.5550 -2.5550 -2.5295 -2.5295 -2.5248 -2.5248 0.3030 0.3030 0.4125 0.4125 0.5004 0.5004 0.7184 0.7184 0.8948 0.8948 1.3237 1.3237 1.5256 1.5256 1.7956 1.7956 1.8861 1.8861 1.9153 1.9153 2.4595 2.4595 2.5393 2.5393 2.7281 2.7281 2.8714 2.8714 3.0224 3.0224 3.1472 3.1472 3.2227 3.2227 3.2654 3.2654 4.1685 4.1685 4.4870 4.4870 6.2024 6.2024 6.2340 6.2340 6.4470 6.4470 8.5384 8.5384 8.6836 8.6836 9.9223 9.9223 10.1643 10.1643 11.3773 11.3773 11.5413 11.5413 12.5091 12.5091 12.7388 12.7388 16.5612 16.5618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.2449 ( 9677 PWs) bands (ev): -72.0300 -72.0300 -43.4621 -43.4621 -42.6168 -42.6168 -38.7150 -38.7150 -38.7150 -38.7150 -16.4379 -16.4379 -16.2286 -16.2286 -16.1960 -16.1960 -16.1127 -16.1127 -16.0272 -16.0272 -16.0034 -16.0034 -15.3579 -15.3579 -15.2128 -15.2128 -15.1967 -15.1967 -4.7378 -4.7378 -4.7309 -4.7309 -4.7248 -4.7248 -4.7089 -4.7089 -2.5846 -2.5846 -2.5677 -2.5677 -2.5573 -2.5573 -2.5459 -2.5459 -2.5370 -2.5370 -2.5085 -2.5085 0.2823 0.2823 0.4608 0.4608 0.5167 0.5167 0.7021 0.7021 0.9722 0.9722 1.2804 1.2804 1.4289 1.4289 1.6861 1.6861 1.7811 1.7811 1.9437 1.9437 2.5406 2.5406 2.6696 2.6696 2.7683 2.7683 2.9323 2.9323 2.9802 2.9802 3.1736 3.1736 3.1974 3.1974 3.3695 3.3695 4.0186 4.0186 4.2446 4.2446 6.1728 6.1728 6.1960 6.1960 6.4053 6.4053 8.5218 8.5218 8.7486 8.7486 10.1019 10.1019 10.2510 10.2510 11.2739 11.2739 12.1260 12.1260 12.3620 12.3620 13.1120 13.1120 16.1871 16.1871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 9687 PWs) bands (ev): -72.0300 -72.0300 -43.4621 -43.4621 -42.6168 -42.6168 -38.7150 -38.7150 -38.7150 -38.7150 -16.4534 -16.4534 -16.2367 -16.2367 -16.1641 -16.1641 -16.1471 -16.1471 -16.0219 -16.0219 -15.9753 -15.9753 -15.3631 -15.3631 -15.2170 -15.2170 -15.1957 -15.1957 -4.7355 -4.7355 -4.7247 -4.7247 -4.7223 -4.7223 -4.7085 -4.7085 -2.5758 -2.5758 -2.5579 -2.5579 -2.5470 -2.5470 -2.5416 -2.5416 -2.5360 -2.5360 -2.5080 -2.5080 0.3958 0.3958 0.4134 0.4134 0.6204 0.6204 0.6323 0.6323 0.9640 0.9640 1.1363 1.1363 1.4311 1.4311 1.6681 1.6681 1.8026 1.8026 1.8733 1.8733 2.6709 2.6709 2.7295 2.7295 2.7676 2.7676 2.8079 2.8079 2.9930 2.9930 3.2500 3.2500 3.2812 3.2812 3.3305 3.3305 3.9342 3.9342 4.0056 4.0056 6.1411 6.1411 6.1591 6.1591 6.3670 6.3670 8.6838 8.6838 8.6870 8.6870 10.2117 10.2117 10.7018 10.7018 11.4591 11.4591 12.0253 12.0253 12.1955 12.1955 13.1791 13.1791 16.2128 16.2128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.7348 ( 9700 PWs) bands (ev): -72.0300 -72.0300 -43.4621 -43.4621 -42.6168 -42.6168 -38.7150 -38.7150 -38.7150 -38.7150 -16.4131 -16.4131 -16.2165 -16.2165 -16.1637 -16.1637 -16.1489 -16.1489 -16.0819 -16.0819 -15.9917 -15.9917 -15.3526 -15.3526 -15.2091 -15.2091 -15.1943 -15.1943 -4.7441 -4.7441 -4.7391 -4.7391 -4.7231 -4.7231 -4.7143 -4.7143 -2.5965 -2.5965 -2.5857 -2.5857 -2.5707 -2.5707 -2.5519 -2.5519 -2.5330 -2.5330 -2.5188 -2.5188 0.2170 0.2170 0.4360 0.4360 0.4869 0.4869 0.6207 0.6207 0.8966 0.8966 1.4420 1.4420 1.6958 1.6958 1.7964 1.7964 1.8321 1.8321 2.0773 2.0773 2.3451 2.3451 2.5695 2.5695 2.7617 2.7617 2.8348 2.8348 2.8987 2.8987 3.0517 3.0517 3.2034 3.2034 3.3184 3.3184 4.3878 4.3878 4.4867 4.4867 6.2350 6.2350 6.2508 6.2508 6.4679 6.4679 8.3838 8.3838 8.7027 8.7027 9.7111 9.7111 9.9588 9.9588 11.2315 11.2315 11.6825 11.6825 12.6673 12.6673 13.0641 13.0641 16.3542 16.3542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.0816 ( 9681 PWs) bands (ev): -72.0300 -72.0300 -43.4621 -43.4621 -42.6168 -42.6168 -38.7150 -38.7150 -38.7150 -38.7150 -16.4445 -16.4445 -16.2370 -16.2370 -16.2099 -16.2099 -16.0966 -16.0966 -16.0250 -16.0250 -15.9747 -15.9747 -15.3649 -15.3649 -15.2188 -15.2188 -15.2019 -15.2019 -4.7402 -4.7402 -4.7351 -4.7351 -4.7211 -4.7211 -4.7168 -4.7168 -2.5851 -2.5851 -2.5759 -2.5759 -2.5655 -2.5655 -2.5550 -2.5550 -2.5295 -2.5295 -2.5248 -2.5248 0.3030 0.3030 0.4125 0.4125 0.5004 0.5004 0.7184 0.7184 0.8948 0.8948 1.3237 1.3237 1.5256 1.5256 1.7956 1.7956 1.8861 1.8861 1.9153 1.9153 2.4595 2.4595 2.5393 2.5393 2.7281 2.7281 2.8714 2.8714 3.0224 3.0224 3.1472 3.1472 3.2227 3.2227 3.2654 3.2654 4.1685 4.1685 4.4870 4.4870 6.2024 6.2024 6.2340 6.2340 6.4470 6.4470 8.5384 8.5384 8.6836 8.6836 9.9223 9.9223 10.1643 10.1643 11.3773 11.3773 11.5413 11.5413 12.5091 12.5091 12.7388 12.7388 16.5611 16.5612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.5715 ( 9700 PWs) bands (ev): -72.0300 -72.0300 -43.4621 -43.4621 -42.6168 -42.6168 -38.7150 -38.7150 -38.7150 -38.7150 -16.4131 -16.4131 -16.2165 -16.2165 -16.1637 -16.1637 -16.1489 -16.1489 -16.0819 -16.0819 -15.9917 -15.9917 -15.3526 -15.3526 -15.2091 -15.2091 -15.1943 -15.1943 -4.7441 -4.7441 -4.7391 -4.7391 -4.7231 -4.7231 -4.7143 -4.7143 -2.5965 -2.5965 -2.5857 -2.5857 -2.5707 -2.5707 -2.5519 -2.5519 -2.5330 -2.5330 -2.5188 -2.5188 0.2170 0.2170 0.4360 0.4360 0.4869 0.4869 0.6207 0.6207 0.8966 0.8966 1.4420 1.4420 1.6958 1.6958 1.7964 1.7964 1.8321 1.8321 2.0773 2.0773 2.3451 2.3451 2.5695 2.5695 2.7617 2.7617 2.8348 2.8348 2.8987 2.8987 3.0517 3.0517 3.2034 3.2034 3.3184 3.3184 4.3878 4.3878 4.4867 4.4867 6.2350 6.2350 6.2508 6.2508 6.4679 6.4679 8.3838 8.3838 8.7027 8.7027 9.7111 9.7111 9.9588 9.9588 11.2315 11.2315 11.6825 11.6825 12.6673 12.6673 13.0641 13.0641 16.3542 16.3544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 9685 PWs) bands (ev): -72.0300 -72.0300 -43.4621 -43.4621 -42.6168 -42.6168 -38.7150 -38.7150 -38.7150 -38.7150 -16.3871 -16.3871 -16.1994 -16.1994 -16.1640 -16.1640 -16.1516 -16.1516 -16.1067 -16.1067 -16.0245 -16.0245 -15.3441 -15.3441 -15.1991 -15.1991 -15.1943 -15.1943 -4.7466 -4.7466 -4.7415 -4.7415 -4.7248 -4.7248 -4.7122 -4.7122 -2.6024 -2.6024 -2.5944 -2.5944 -2.5742 -2.5742 -2.5512 -2.5512 -2.5330 -2.5330 -2.5143 -2.5143 0.1609 0.1609 0.3954 0.3954 0.4686 0.4686 0.7150 0.7150 0.8958 0.8958 1.4742 1.4742 1.7153 1.7153 1.7683 1.7683 1.8861 1.8861 2.0763 2.0763 2.3757 2.3757 2.4529 2.4529 2.7837 2.7837 2.8119 2.8119 3.0087 3.0087 3.0353 3.0353 3.1036 3.1036 3.3749 3.3749 4.3279 4.3279 4.6549 4.6549 6.2518 6.2518 6.2626 6.2626 6.4835 6.4835 8.2364 8.2364 8.7468 8.7468 9.5332 9.5332 9.9331 9.9331 10.9892 10.9892 11.9788 11.9788 12.7704 12.7704 13.1300 13.1300 16.0776 16.0776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.1756 ev ! total energy = -849.48831651 Ry Harris-Foulkes estimate = -849.48831651 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -404.81719125 Ry hartree contribution = 258.77146878 Ry xc contribution = -166.40886596 Ry ewald contribution = -537.03372809 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file NaTl2RhF6.save init_run : 2.82s CPU 3.05s WALL ( 1 calls) electrons : 85.40s CPU 86.62s WALL ( 1 calls) Called by init_run: wfcinit : 2.37s CPU 2.45s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 71.04s CPU 71.95s WALL ( 11 calls) sum_band : 12.99s CPU 13.16s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.07s CPU 0.08s WALL ( 12 calls) newd : 1.25s CPU 1.30s WALL ( 12 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.26s WALL ( 437 calls) cegterg : 68.44s CPU 69.03s WALL ( 209 calls) Called by sum_band: sum_band:bec : 0.94s CPU 0.94s WALL ( 209 calls) addusdens : 1.10s CPU 1.11s WALL ( 11 calls) Called by *egterg: h_psi : 46.82s CPU 47.27s WALL ( 789 calls) s_psi : 3.09s CPU 3.08s WALL ( 789 calls) g_psi : 0.11s CPU 0.10s WALL ( 561 calls) cdiaghg : 11.20s CPU 11.39s WALL ( 770 calls) cegterg:over : 2.77s CPU 2.78s WALL ( 561 calls) cegterg:upda : 2.38s CPU 2.38s WALL ( 561 calls) cegterg:last : 1.09s CPU 1.09s WALL ( 209 calls) cdiaghg:chol : 0.64s CPU 0.68s WALL ( 770 calls) cdiaghg:inve : 0.48s CPU 0.51s WALL ( 770 calls) cdiaghg:para : 0.93s CPU 0.88s WALL ( 1540 calls) Called by h_psi: h_psi:vloc : 40.66s CPU 41.06s WALL ( 789 calls) h_psi:vnl : 5.88s CPU 5.96s WALL ( 789 calls) add_vuspsi : 2.95s CPU 2.87s WALL ( 789 calls) General routines calbec : 4.17s CPU 4.36s WALL ( 998 calls) fft : 0.15s CPU 0.16s WALL ( 356 calls) ffts : 0.01s CPU 0.03s WALL ( 92 calls) fftw : 46.77s CPU 46.87s WALL ( 263864 calls) interpolate : 0.08s CPU 0.07s WALL ( 92 calls) Parallel routines fft_scatter : 16.20s CPU 15.52s WALL ( 264312 calls) PWSCF : 1m33.86s CPU 1m37.15s WALL This run was terminated on: 18: 4:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=