Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 3:30 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 39 9 2 10871 1247 172 Max 40 10 3 10894 1296 223 Sum 2839 673 199 783517 90983 14263 bravais-lattice index = 14 lattice parameter (alat) = 8.0124 a.u. unit-cell volume = 2872.4823 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.012438 celldm(2)= 1.000000 celldm(3)= 6.448113 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 6.448113 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.155084 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) I 7.00 126.90450 I( 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 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 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 = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 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 ) 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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.0516947), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.0516947), wk = 0.0408163 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.0516947), wk = 0.0408163 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.0516947), wk = 0.0408163 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.0516947), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.0516947), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.0516947), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.0516947), wk = 0.0816327 k( 17) = ( 0.0000000 0.1649572 -0.0516947), wk = 0.0408163 k( 18) = ( 0.0000000 0.3299144 -0.0516947), wk = 0.0408163 k( 19) = ( 0.0000000 0.4948717 -0.0516947), wk = 0.0408163 k( 20) = ( -0.1428571 0.4123930 -0.0516947), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 k( 17) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0408163 k( 18) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0408163 k( 19) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0408163 k( 20) = ( -0.1428571 0.4285714 -0.3333333), wk = 0.0816327 Dense grid: 783517 G-vectors FFT dimensions: ( 72, 72, 432) Smooth grid: 90983 G-vectors FFT dimensions: ( 32, 32, 216) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 298, 124) NL pseudopotentials 0.93 Mb ( 149, 408) Each V/rho on FFT grid 0.47 Mb ( 31104) Each G-vector array 0.08 Mb ( 10883) G-vector shells 0.04 Mb ( 5461) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.26 Mb ( 298, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.54 Mb ( 408, 2, 124) Arrays for rho mixing 3.80 Mb ( 31104, 8) Initial potential from superposition of free atoms starting charge 103.98391, renormalised to 104.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 57.7 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 6.9 total cpu time spent up to now is 47.6 secs total energy = -668.99353944 Ry Harris-Foulkes estimate = -669.06715832 Ry estimated scf accuracy < 0.13513917 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 3.0 total cpu time spent up to now is 65.4 secs total energy = -669.01278954 Ry Harris-Foulkes estimate = -669.05453293 Ry estimated scf accuracy < 0.06965350 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-05, avg # of iterations = 3.1 total cpu time spent up to now is 82.4 secs total energy = -669.03193851 Ry Harris-Foulkes estimate = -669.03626454 Ry estimated scf accuracy < 0.00951680 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-06, avg # of iterations = 2.3 total cpu time spent up to now is 96.3 secs total energy = -669.03410353 Ry Harris-Foulkes estimate = -669.03442373 Ry estimated scf accuracy < 0.00080670 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 7.76E-07, avg # of iterations = 5.8 total cpu time spent up to now is 115.8 secs total energy = -669.03428037 Ry Harris-Foulkes estimate = -669.03429453 Ry estimated scf accuracy < 0.00003229 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-08, avg # of iterations = 6.8 total cpu time spent up to now is 136.4 secs total energy = -669.03427949 Ry Harris-Foulkes estimate = -669.03430809 Ry estimated scf accuracy < 0.00009327 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-08, avg # of iterations = 2.5 total cpu time spent up to now is 149.8 secs total energy = -669.03429369 Ry Harris-Foulkes estimate = -669.03429380 Ry estimated scf accuracy < 0.00000091 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 166.1 secs total energy = -669.03429402 Ry Harris-Foulkes estimate = -669.03429409 Ry estimated scf accuracy < 0.00000017 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-10, avg # of iterations = 2.1 total cpu time spent up to now is 179.4 secs total energy = -669.03429404 Ry Harris-Foulkes estimate = -669.03429405 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-11, avg # of iterations = 3.0 total cpu time spent up to now is 194.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11315 PWs) bands (ev): -7.9918 -7.9918 -7.9197 -7.9197 -7.9196 -7.9196 -7.8096 -7.8096 -7.4986 -7.4986 -7.3626 -7.3626 -7.3624 -7.3624 -7.2638 -7.2638 -3.7784 -3.7784 -3.7685 -3.7685 -3.7685 -3.7685 -3.7584 -3.7584 -3.7382 -3.7382 -3.7279 -3.7279 -3.7278 -3.7278 -3.7174 -3.7174 -3.1613 -3.1613 -3.1509 -3.1509 -3.1507 -3.1507 -3.1402 -3.1402 -3.0465 -3.0465 -3.0363 -3.0363 -3.0363 -3.0363 -3.0260 -3.0260 -3.0074 -3.0074 -2.9970 -2.9970 -2.9969 -2.9969 -2.9864 -2.9864 0.3302 0.3302 0.6260 0.6260 0.6260 0.6260 1.0915 1.0915 2.2820 2.2820 2.8169 2.8169 2.8170 2.8170 3.0899 3.0899 3.5053 3.5053 3.5978 3.5978 3.6324 3.6324 3.6327 3.6327 3.7427 3.7427 3.8386 3.8386 3.8390 3.8390 4.0451 4.0451 4.1001 4.1001 4.1003 4.1003 4.1944 4.1944 4.3113 4.3113 4.3221 4.3221 4.4102 4.4102 4.4105 4.4105 4.4702 4.4702 6.6404 6.6404 7.2741 7.2741 7.2742 7.2742 7.8085 7.8085 8.5579 8.5579 8.6162 8.6163 8.6168 8.6168 8.6693 8.6693 10.2044 10.2057 10.2596 10.2616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0517 ( 11346 PWs) bands (ev): -7.9837 -7.9837 -7.9575 -7.9575 -7.8733 -7.8733 -7.8289 -7.8289 -7.4758 -7.4758 -7.4220 -7.4220 -7.3112 -7.3112 -7.2756 -7.2756 -3.7784 -3.7784 -3.7685 -3.7685 -3.7685 -3.7685 -3.7584 -3.7584 -3.7382 -3.7382 -3.7280 -3.7280 -3.7277 -3.7277 -3.7174 -3.7174 -3.1613 -3.1613 -3.1512 -3.1512 -3.1504 -3.1504 -3.1402 -3.1402 -3.0465 -3.0465 -3.0363 -3.0363 -3.0363 -3.0363 -3.0260 -3.0260 -3.0074 -3.0074 -2.9972 -2.9972 -2.9967 -2.9967 -2.9864 -2.9864 0.3651 0.3651 0.4672 0.4672 0.8208 0.8208 1.0064 1.0064 2.3814 2.3814 2.5989 2.5989 2.9736 2.9736 3.0618 3.0618 3.5272 3.5272 3.5887 3.5887 3.6055 3.6055 3.6249 3.6249 3.7387 3.7387 3.7515 3.7515 4.0365 4.0365 4.0507 4.0507 4.0721 4.0721 4.1360 4.1360 4.1753 4.1753 4.2361 4.2361 4.3311 4.3311 4.3721 4.3721 4.4409 4.4409 4.4640 4.4640 6.7380 6.7380 6.9799 6.9799 7.5459 7.5459 7.7384 7.7384 8.5654 8.5654 8.5879 8.5879 8.6441 8.6441 8.6635 8.6635 10.2119 10.2120 10.2327 10.2330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650-0.0000 ( 11325 PWs) bands (ev): -7.8911 -7.8911 -7.8237 -7.8237 -7.8235 -7.8235 -7.7184 -7.7184 -7.4628 -7.4628 -7.3379 -7.3379 -7.3377 -7.3377 -7.2503 -7.2503 -3.7629 -3.7629 -3.7529 -3.7529 -3.7528 -3.7528 -3.7427 -3.7427 -3.7172 -3.7172 -3.7070 -3.7070 -3.7069 -3.7069 -3.6966 -3.6966 -3.1362 -3.1362 -3.1261 -3.1261 -3.1261 -3.1261 -3.1159 -3.1159 -3.0400 -3.0400 -3.0298 -3.0298 -3.0296 -3.0296 -3.0192 -3.0192 -2.9994 -2.9994 -2.9891 -2.9891 -2.9890 -2.9890 -2.9786 -2.9786 0.4223 0.4223 0.6558 0.6558 0.6558 0.6558 0.9679 0.9679 2.3054 2.3054 2.5350 2.5350 2.5361 2.5361 2.7027 2.7027 2.9927 2.9927 3.0949 3.0949 3.0954 3.0954 3.1811 3.1811 3.3265 3.3265 3.5716 3.5716 3.5755 3.5755 3.7883 3.7883 3.8138 3.8138 3.9019 3.9019 3.9102 3.9102 4.0421 4.0421 4.0579 4.0579 4.2185 4.2185 4.2232 4.2232 4.3947 4.3947 7.3169 7.3169 7.5602 7.5602 7.5603 7.5603 7.7480 7.7480 9.2011 9.2011 9.2477 9.2477 9.2524 9.2524 9.2900 9.2900 9.9946 9.9954 10.1216 10.1237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650 0.0517 ( 11325 PWs) bands (ev): -7.8837 -7.8837 -7.8590 -7.8590 -7.7800 -7.7800 -7.7373 -7.7373 -7.4412 -7.4412 -7.3914 -7.3914 -7.2923 -7.2923 -7.2606 -7.2606 -3.7629 -3.7629 -3.7529 -3.7529 -3.7528 -3.7528 -3.7427 -3.7427 -3.7172 -3.7172 -3.7070 -3.7070 -3.7069 -3.7069 -3.6966 -3.6966 -3.1362 -3.1362 -3.1261 -3.1261 -3.1260 -3.1260 -3.1159 -3.1159 -3.0400 -3.0400 -3.0299 -3.0299 -3.0295 -3.0295 -3.0192 -3.0192 -2.9994 -2.9994 -2.9893 -2.9893 -2.9888 -2.9888 -2.9786 -2.9786 0.4507 0.4507 0.5329 0.5329 0.7969 0.7969 0.9182 0.9182 2.3449 2.3449 2.4356 2.4356 2.6201 2.6201 2.6813 2.6813 3.0073 3.0073 3.0505 3.0505 3.1312 3.1312 3.1743 3.1743 3.3593 3.3593 3.4527 3.4527 3.6874 3.6874 3.7699 3.7699 3.8173 3.8173 3.8575 3.8575 3.9584 3.9584 4.0138 4.0138 4.0911 4.0911 4.1540 4.1540 4.2975 4.2975 4.3660 4.3660 7.3533 7.3533 7.4465 7.4465 7.6598 7.6598 7.7263 7.7263 9.2032 9.2032 9.2409 9.2409 9.2582 9.2582 9.2887 9.2887 10.0049 10.0049 10.0473 10.0473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299-0.0000 ( 11354 PWs) bands (ev): -7.6400 -7.6400 -7.5883 -7.5883 -7.5880 -7.5880 -7.4999 -7.4999 -7.3794 -7.3794 -7.2846 -7.2846 -7.2842 -7.2842 -7.2259 -7.2259 -3.7501 -3.7501 -3.7400 -3.7400 -3.7399 -3.7399 -3.7297 -3.7297 -3.6484 -3.6484 -3.6365 -3.6365 -3.6364 -3.6364 -3.6245 -3.6245 -3.1114 -3.1114 -3.1010 -3.1010 -3.1010 -3.1010 -3.0905 -3.0905 -2.9853 -2.9853 -2.9785 -2.9785 -2.9744 -2.9744 -2.9700 -2.9700 -2.9675 -2.9675 -2.9630 -2.9630 -2.9592 -2.9592 -2.9513 -2.9513 0.5050 0.5050 0.5580 0.5580 0.5618 0.5618 0.6192 0.6192 1.5433 1.5433 1.7143 1.7143 1.7222 1.7222 1.8855 1.8855 2.3006 2.3006 2.4331 2.4331 2.4394 2.4394 2.7107 2.7107 3.0077 3.0077 3.1138 3.1138 3.1345 3.1345 3.2313 3.2313 3.3457 3.3457 3.5649 3.5649 3.5937 3.5937 3.7421 3.7421 3.9416 3.9416 4.1560 4.1560 4.1617 4.1617 4.3467 4.3467 7.0319 7.0319 7.2123 7.2123 7.2220 7.2220 7.4012 7.4012 9.1384 9.1384 9.3908 9.3908 9.4172 9.4172 9.6430 9.6430 10.4814 10.4814 10.5980 10.5981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299 0.0517 ( 11360 PWs) bands (ev): -7.6346 -7.6346 -7.6150 -7.6150 -7.5540 -7.5540 -7.5178 -7.5178 -7.3606 -7.3606 -7.3220 -7.3220 -7.2541 -7.2541 -7.2323 -7.2323 -3.7501 -3.7501 -3.7400 -3.7400 -3.7399 -3.7399 -3.7297 -3.7297 -3.6483 -3.6483 -3.6379 -3.6379 -3.6350 -3.6350 -3.6245 -3.6245 -3.1114 -3.1114 -3.1013 -3.1013 -3.1007 -3.1007 -3.0905 -3.0905 -2.9853 -2.9853 -2.9785 -2.9785 -2.9747 -2.9747 -2.9700 -2.9700 -2.9676 -2.9676 -2.9626 -2.9626 -2.9593 -2.9593 -2.9515 -2.9515 0.5118 0.5118 0.5345 0.5345 0.5818 0.5818 0.6158 0.6158 1.5659 1.5659 1.6314 1.6314 1.8022 1.8022 1.8691 1.8691 2.2965 2.2965 2.3725 2.3725 2.5439 2.5439 2.6542 2.6542 3.0187 3.0187 3.1054 3.1054 3.1636 3.1636 3.2039 3.2039 3.3799 3.3799 3.4972 3.4972 3.6531 3.6531 3.7227 3.7227 3.9679 3.9679 4.0632 4.0632 4.2577 4.2577 4.3198 4.3198 7.0520 7.0520 7.1313 7.1313 7.3037 7.3037 7.3804 7.3804 9.1700 9.1700 9.2762 9.2762 9.5277 9.5277 9.6204 9.6204 10.4795 10.4796 10.5319 10.5319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949-0.0000 ( 11386 PWs) bands (ev): -7.3953 -7.3953 -7.3694 -7.3694 -7.3686 -7.3686 -7.3110 -7.3110 -7.3085 -7.3085 -7.2501 -7.2501 -7.2493 -7.2493 -7.2227 -7.2227 -3.7475 -3.7475 -3.7374 -3.7374 -3.7373 -3.7373 -3.7271 -3.7271 -3.5866 -3.5866 -3.5757 -3.5757 -3.5757 -3.5757 -3.5646 -3.5646 -3.1118 -3.1118 -3.1016 -3.1016 -3.1015 -3.1015 -3.0912 -3.0912 -2.9648 -2.9648 -2.9547 -2.9547 -2.9545 -2.9545 -2.9443 -2.9443 -2.8829 -2.8829 -2.8697 -2.8697 -2.8695 -2.8695 -2.8562 -2.8562 0.1712 0.1712 0.2376 0.2376 0.2411 0.2411 0.3064 0.3064 1.0035 1.0035 1.0732 1.0732 1.0967 1.0967 1.1898 1.1898 2.1227 2.1227 2.3223 2.3223 2.3441 2.3441 2.4929 2.4929 2.7846 2.7846 2.8927 2.8927 2.9073 2.9073 3.0476 3.0476 3.2092 3.2092 3.3823 3.3823 3.4251 3.4251 3.5546 3.5546 3.8877 3.8877 4.0688 4.0688 4.0968 4.0968 4.2623 4.2623 6.4922 6.4922 6.6741 6.6741 6.7236 6.7236 6.8830 6.8830 9.0134 9.0134 9.1659 9.1659 9.2385 9.2385 9.3262 9.3262 10.1203 10.1203 10.1809 10.1809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949 0.0517 ( 11363 PWs) bands (ev): -7.3932 -7.3932 -7.3812 -7.3812 -7.3522 -7.3522 -7.3312 -7.3312 -7.2882 -7.2882 -7.2669 -7.2669 -7.2371 -7.2371 -7.2249 -7.2249 -3.7475 -3.7475 -3.7374 -3.7374 -3.7373 -3.7373 -3.7271 -3.7271 -3.5866 -3.5866 -3.5764 -3.5764 -3.5750 -3.5750 -3.5647 -3.5647 -3.1118 -3.1118 -3.1017 -3.1017 -3.1014 -3.1014 -3.0912 -3.0912 -2.9648 -2.9648 -2.9547 -2.9547 -2.9545 -2.9545 -2.9443 -2.9443 -2.8827 -2.8827 -2.8720 -2.8720 -2.8672 -2.8672 -2.8565 -2.8565 0.1784 0.1784 0.2080 0.2080 0.2724 0.2724 0.2976 0.2976 0.9966 0.9966 1.0734 1.0734 1.1173 1.1173 1.1750 1.1750 2.1475 2.1475 2.2509 2.2509 2.4022 2.4022 2.4820 2.4820 2.7803 2.7803 2.8679 2.8679 2.9654 2.9654 3.0257 3.0257 3.1917 3.1917 3.3613 3.3613 3.4903 3.4903 3.5217 3.5217 3.9046 3.9046 4.0007 4.0007 4.1796 4.1796 4.2298 4.2298 6.5094 6.5094 6.6191 6.6191 6.7947 6.7947 6.8493 6.8493 9.0391 9.0391 9.1090 9.1090 9.2754 9.2754 9.3298 9.3298 10.0927 10.0927 10.1520 10.1520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2474-0.0000 ( 11332 PWs) bands (ev): -7.7144 -7.7144 -7.6572 -7.6572 -7.6570 -7.6570 -7.5628 -7.5628 -7.4030 -7.4030 -7.2988 -7.2988 -7.2984 -7.2984 -7.2313 -7.2313 -3.7477 -3.7477 -3.7377 -3.7377 -3.7373 -3.7373 -3.7272 -3.7272 -3.6733 -3.6733 -3.6623 -3.6623 -3.6613 -3.6613 -3.6502 -3.6502 -3.1058 -3.1058 -3.0958 -3.0958 -3.0957 -3.0957 -3.0856 -3.0856 -3.0205 -3.0205 -3.0099 -3.0099 -3.0079 -3.0079 -2.9973 -2.9973 -2.9773 -2.9773 -2.9671 -2.9671 -2.9664 -2.9664 -2.9562 -2.9562 0.5463 0.5463 0.6284 0.6284 0.6311 0.6311 0.7119 0.7119 2.0071 2.0071 2.0239 2.0239 2.0454 2.0454 2.0607 2.0607 2.3585 2.3585 2.4445 2.4445 2.5553 2.5553 2.7518 2.7518 2.9422 2.9422 3.1510 3.1510 3.2751 3.2751 3.3346 3.3346 3.5433 3.5433 3.5992 3.5992 3.6529 3.6529 3.7572 3.7572 3.8392 3.8392 4.0262 4.0262 4.1751 4.1751 4.2428 4.2428 7.4654 7.4654 7.5396 7.5396 7.5714 7.5714 7.6529 7.6529 9.7250 9.7250 9.7573 9.7573 9.8601 9.8601 9.9746 9.9746 10.0307 10.0307 10.1884 10.1884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2474 0.0517 ( 11343 PWs) bands (ev): -7.7082 -7.7082 -7.6869 -7.6869 -7.6196 -7.6196 -7.5810 -7.5810 -7.3834 -7.3834 -7.3412 -7.3412 -7.2637 -7.2637 -7.2389 -7.2389 -3.7477 -3.7477 -3.7377 -3.7377 -3.7373 -3.7373 -3.7272 -3.7272 -3.6733 -3.6733 -3.6630 -3.6630 -3.6606 -3.6606 -3.6502 -3.6502 -3.1058 -3.1058 -3.0958 -3.0958 -3.0957 -3.0957 -3.0856 -3.0856 -3.0205 -3.0205 -3.0103 -3.0103 -3.0075 -3.0075 -2.9973 -2.9973 -2.9773 -2.9773 -2.9671 -2.9671 -2.9664 -2.9664 -2.9562 -2.9562 0.5570 0.5570 0.5889 0.5889 0.6702 0.6702 0.7015 0.7015 2.0071 2.0071 2.0234 2.0234 2.0472 2.0472 2.0593 2.0593 2.3698 2.3698 2.4157 2.4157 2.6024 2.6024 2.7033 2.7033 2.9867 2.9867 3.1063 3.1063 3.2909 3.2909 3.3398 3.3398 3.5495 3.5495 3.5865 3.5865 3.6729 3.6729 3.7220 3.7220 3.8891 3.8891 3.9805 3.9805 4.2003 4.2003 4.2334 4.2334 7.4755 7.4755 7.5094 7.5094 7.6036 7.6036 7.6408 7.6408 9.7185 9.7185 9.7539 9.7539 9.8914 9.8914 9.9524 9.9524 10.0513 10.0513 10.1398 10.1399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4124-0.0000 ( 11359 PWs) bands (ev): -7.4608 -7.4608 -7.4259 -7.4259 -7.4250 -7.4250 -7.3570 -7.3570 -7.3228 -7.3228 -7.2541 -7.2541 -7.2531 -7.2531 -7.2176 -7.2176 -3.7304 -3.7304 -3.7203 -3.7203 -3.7201 -3.7201 -3.7098 -3.7098 -3.6145 -3.6145 -3.6035 -3.6035 -3.6030 -3.6030 -3.5919 -3.5919 -3.0873 -3.0873 -3.0772 -3.0772 -3.0771 -3.0771 -3.0669 -3.0669 -2.9797 -2.9797 -2.9697 -2.9697 -2.9692 -2.9692 -2.9590 -2.9590 -2.9256 -2.9256 -2.9131 -2.9131 -2.9125 -2.9125 -2.8999 -2.8999 0.3323 0.3323 0.3938 0.3938 0.4084 0.4084 0.4845 0.4845 1.2856 1.2856 1.3376 1.3376 1.3979 1.3979 1.4850 1.4850 2.0247 2.0247 2.1732 2.1732 2.3295 2.3295 2.3990 2.3990 2.6075 2.6075 2.6794 2.6794 2.7331 2.7331 2.8344 2.8344 3.1714 3.1714 3.2968 3.2968 3.4124 3.4124 3.5565 3.5565 3.7915 3.7915 3.9350 3.9350 4.0478 4.0478 4.0893 4.0893 7.0270 7.0270 7.1898 7.1898 7.2003 7.2003 7.3536 7.3536 9.5845 9.5845 9.6993 9.6993 9.7433 9.7434 10.0597 10.0597 10.2619 10.2619 10.4061 10.4061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4124 0.0517 ( 11359 PWs) bands (ev): -7.4575 -7.4575 -7.4430 -7.4430 -7.4021 -7.4021 -7.3747 -7.3747 -7.3049 -7.3049 -7.2773 -7.2773 -7.2357 -7.2357 -7.2210 -7.2210 -3.7304 -3.7304 -3.7203 -3.7203 -3.7201 -3.7201 -3.7098 -3.7098 -3.6145 -3.6145 -3.6042 -3.6042 -3.6023 -3.6023 -3.5919 -3.5919 -3.0873 -3.0873 -3.0772 -3.0772 -3.0771 -3.0771 -3.0669 -3.0669 -2.9797 -2.9797 -2.9697 -2.9697 -2.9692 -2.9692 -2.9590 -2.9590 -2.9254 -2.9254 -2.9148 -2.9148 -2.9108 -2.9108 -2.9000 -2.9000 0.3398 0.3398 0.3660 0.3660 0.4403 0.4403 0.4729 0.4729 1.2879 1.2879 1.3237 1.3237 1.4243 1.4243 1.4690 1.4690 2.0523 2.0523 2.1330 2.1330 2.3410 2.3410 2.3985 2.3985 2.6227 2.6227 2.6687 2.6687 2.7386 2.7386 2.8181 2.8181 3.1942 3.1942 3.2966 3.2966 3.4239 3.4239 3.5162 3.5162 3.8123 3.8123 3.9262 3.9262 4.0440 4.0440 4.0964 4.0964 7.0496 7.0496 7.1098 7.1098 7.2752 7.2752 7.3360 7.3360 9.5773 9.5773 9.6439 9.6439 9.8567 9.8567 10.0145 10.0145 10.2661 10.2661 10.4066 10.4067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.5774-0.0000 ( 11396 PWs) bands (ev): -7.3187 -7.3187 -7.3057 -7.3057 -7.3033 -7.3033 -7.2867 -7.2867 -7.2614 -7.2614 -7.2436 -7.2436 -7.2413 -7.2413 -7.2274 -7.2274 -3.7217 -3.7217 -3.7115 -3.7115 -3.7115 -3.7115 -3.7012 -3.7012 -3.5893 -3.5893 -3.5791 -3.5791 -3.5789 -3.5789 -3.5686 -3.5686 -3.0819 -3.0819 -3.0718 -3.0718 -3.0718 -3.0718 -3.0616 -3.0616 -2.9660 -2.9660 -2.9558 -2.9558 -2.9557 -2.9557 -2.9455 -2.9455 -2.8833 -2.8833 -2.8728 -2.8728 -2.8724 -2.8724 -2.8619 -2.8619 0.1892 0.1892 0.2173 0.2173 0.2258 0.2258 0.2551 0.2551 1.0406 1.0406 1.1005 1.1005 1.1292 1.1292 1.1960 1.1960 2.0778 2.0778 2.1485 2.1485 2.1698 2.1698 2.2161 2.2161 2.4110 2.4110 2.5303 2.5303 2.5654 2.5654 2.6377 2.6377 3.1588 3.1588 3.2820 3.2820 3.3713 3.3713 3.5162 3.5162 3.7274 3.7274 3.8343 3.8343 3.9342 3.9342 4.0237 4.0237 6.8361 6.8361 6.9407 6.9407 6.9761 6.9761 7.0749 7.0749 9.5529 9.5529 9.6788 9.6788 9.6967 9.6967 9.8334 9.8334 10.1306 10.1306 10.3486 10.3487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.5774 0.0517 ( 11385 PWs) bands (ev): -7.3183 -7.3183 -7.3092 -7.3092 -7.2975 -7.2975 -7.2904 -7.2904 -7.2576 -7.2576 -7.2500 -7.2500 -7.2372 -7.2372 -7.2279 -7.2279 -3.7217 -3.7217 -3.7115 -3.7115 -3.7115 -3.7115 -3.7012 -3.7012 -3.5893 -3.5893 -3.5792 -3.5792 -3.5788 -3.5788 -3.5686 -3.5686 -3.0819 -3.0819 -3.0718 -3.0718 -3.0718 -3.0718 -3.0616 -3.0616 -2.9660 -2.9660 -2.9558 -2.9558 -2.9557 -2.9557 -2.9455 -2.9455 -2.8833 -2.8833 -2.8732 -2.8732 -2.8720 -2.8720 -2.8619 -2.8619 0.1907 0.1907 0.2130 0.2130 0.2294 0.2294 0.2542 0.2542 1.0441 1.0441 1.0908 1.0908 1.1410 1.1410 1.1901 1.1901 2.0883 2.0883 2.1232 2.1232 2.1788 2.1788 2.2194 2.2194 2.4233 2.4233 2.5209 2.5209 2.5714 2.5714 2.6317 2.6317 3.1702 3.1702 3.2484 3.2484 3.3932 3.3932 3.5202 3.5202 3.7196 3.7196 3.8366 3.8366 3.9502 3.9502 4.0093 4.0093 6.8466 6.8466 6.9067 6.9067 7.0088 7.0088 7.0661 7.0661 9.5386 9.5386 9.6312 9.6312 9.7543 9.7543 9.8604 9.8604 10.1834 10.1834 10.3084 10.3084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.4949-0.0000 ( 11412 PWs) bands (ev): -7.2948 -7.2948 -7.2832 -7.2832 -7.2805 -7.2805 -7.2659 -7.2659 -7.2495 -7.2495 -7.2363 -7.2363 -7.2334 -7.2334 -7.2228 -7.2228 -3.6808 -3.6808 -3.6705 -3.6705 -3.6702 -3.6702 -3.6598 -3.6598 -3.6154 -3.6154 -3.6054 -3.6054 -3.6052 -3.6052 -3.5950 -3.5950 -3.0318 -3.0318 -3.0216 -3.0216 -3.0207 -3.0207 -3.0104 -3.0104 -2.9745 -2.9745 -2.9643 -2.9643 -2.9640 -2.9640 -2.9537 -2.9537 -2.9217 -2.9217 -2.9115 -2.9115 -2.9112 -2.9112 -2.9009 -2.9009 0.2614 0.2614 0.2927 0.2927 0.3059 0.3059 0.3387 0.3387 1.2400 1.2400 1.2914 1.2914 1.3710 1.3710 1.4229 1.4229 1.7412 1.7412 1.8043 1.8043 1.9048 1.9048 1.9377 1.9377 2.1213 2.1213 2.1864 2.1864 2.2698 2.2698 2.3428 2.3428 3.0025 3.0025 3.1872 3.1872 3.3583 3.3583 3.5267 3.5267 3.6254 3.6254 3.7320 3.7320 3.7932 3.7932 3.8680 3.8680 7.1762 7.1762 7.2182 7.2182 7.2438 7.2438 7.3292 7.3292 9.6068 9.6068 9.9306 9.9306 10.0042 10.0042 10.1070 10.1070 10.3289 10.3289 10.4492 10.4492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.4949 0.0517 ( 11400 PWs) bands (ev): -7.2944 -7.2944 -7.2861 -7.2861 -7.2756 -7.2756 -7.2693 -7.2693 -7.2463 -7.2463 -7.2404 -7.2404 -7.2312 -7.2312 -7.2231 -7.2231 -3.6808 -3.6808 -3.6707 -3.6707 -3.6700 -3.6700 -3.6598 -3.6598 -3.6154 -3.6154 -3.6054 -3.6054 -3.6052 -3.6052 -3.5950 -3.5950 -3.0318 -3.0318 -3.0217 -3.0217 -3.0206 -3.0206 -3.0104 -3.0104 -2.9745 -2.9745 -2.9643 -2.9643 -2.9640 -2.9640 -2.9537 -2.9537 -2.9217 -2.9217 -2.9114 -2.9114 -2.9113 -2.9113 -2.9009 -2.9009 0.2647 0.2647 0.2823 0.2823 0.3163 0.3163 0.3353 0.3353 1.2476 1.2476 1.2745 1.2745 1.3900 1.3900 1.4162 1.4162 1.7375 1.7375 1.8002 1.8002 1.8987 1.8987 1.9408 1.9408 2.1280 2.1280 2.2127 2.2127 2.2653 2.2653 2.3200 2.3200 3.0212 3.0212 3.1381 3.1381 3.4144 3.4144 3.5401 3.5401 3.6145 3.6145 3.6977 3.6977 3.7662 3.7662 3.9034 3.9034 7.1669 7.1669 7.2241 7.2241 7.2543 7.2543 7.3218 7.3218 9.6511 9.6511 9.7922 9.7922 10.0928 10.0928 10.1744 10.1744 10.2712 10.2712 10.4876 10.4876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650-0.0517 ( 11325 PWs) bands (ev): -7.8837 -7.8837 -7.8590 -7.8590 -7.7800 -7.7800 -7.7373 -7.7373 -7.4412 -7.4412 -7.3914 -7.3914 -7.2923 -7.2923 -7.2606 -7.2606 -3.7629 -3.7629 -3.7529 -3.7529 -3.7528 -3.7528 -3.7427 -3.7427 -3.7172 -3.7172 -3.7070 -3.7070 -3.7069 -3.7069 -3.6966 -3.6966 -3.1362 -3.1362 -3.1261 -3.1261 -3.1260 -3.1260 -3.1159 -3.1159 -3.0400 -3.0400 -3.0299 -3.0299 -3.0295 -3.0295 -3.0192 -3.0192 -2.9994 -2.9994 -2.9893 -2.9893 -2.9888 -2.9888 -2.9786 -2.9786 0.4507 0.4507 0.5329 0.5329 0.7970 0.7970 0.9181 0.9181 2.3446 2.3446 2.4366 2.4366 2.6207 2.6207 2.6797 2.6797 3.0041 3.0041 3.0536 3.0536 3.1347 3.1347 3.1701 3.1701 3.3622 3.3622 3.4516 3.4516 3.6901 3.6901 3.7653 3.7653 3.8176 3.8176 3.8560 3.8560 3.9589 3.9589 4.0173 4.0173 4.0891 4.0891 4.1551 4.1551 4.2959 4.2959 4.3670 4.3670 7.3530 7.3530 7.4469 7.4469 7.6603 7.6603 7.7257 7.7257 9.2036 9.2036 9.2374 9.2374 9.2594 9.2594 9.2907 9.2907 10.0039 10.0039 10.0484 10.0484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299-0.0517 ( 11360 PWs) bands (ev): -7.6346 -7.6346 -7.6150 -7.6150 -7.5539 -7.5539 -7.5178 -7.5178 -7.3606 -7.3606 -7.3220 -7.3220 -7.2541 -7.2541 -7.2323 -7.2323 -3.7501 -3.7501 -3.7400 -3.7400 -3.7399 -3.7399 -3.7297 -3.7297 -3.6483 -3.6483 -3.6379 -3.6379 -3.6350 -3.6350 -3.6245 -3.6245 -3.1114 -3.1114 -3.1013 -3.1013 -3.1007 -3.1007 -3.0905 -3.0905 -2.9853 -2.9853 -2.9785 -2.9785 -2.9747 -2.9747 -2.9700 -2.9700 -2.9676 -2.9676 -2.9626 -2.9626 -2.9593 -2.9593 -2.9515 -2.9515 0.5082 0.5082 0.5380 0.5380 0.5868 0.5868 0.6108 0.6108 1.5657 1.5657 1.6314 1.6314 1.8006 1.8006 1.8711 1.8711 2.3101 2.3101 2.3583 2.3583 2.5355 2.5355 2.6630 2.6630 3.0224 3.0224 3.0989 3.0989 3.1417 3.1417 3.2367 3.2367 3.3892 3.3892 3.4761 3.4761 3.6488 3.6488 3.7299 3.7299 3.9731 3.9731 4.0591 4.0591 4.2508 4.2508 4.3266 4.3266 7.0541 7.0541 7.1271 7.1271 7.3035 7.3035 7.3828 7.3828 9.1788 9.1788 9.2685 9.2685 9.5286 9.5286 9.6154 9.6154 10.4470 10.4470 10.5856 10.5856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949-0.0517 ( 11363 PWs) bands (ev): -7.3932 -7.3932 -7.3812 -7.3812 -7.3520 -7.3520 -7.3314 -7.3314 -7.2880 -7.2880 -7.2671 -7.2671 -7.2371 -7.2371 -7.2249 -7.2249 -3.7475 -3.7475 -3.7374 -3.7374 -3.7373 -3.7373 -3.7271 -3.7271 -3.5866 -3.5866 -3.5764 -3.5764 -3.5750 -3.5750 -3.5647 -3.5647 -3.1118 -3.1118 -3.1017 -3.1017 -3.1014 -3.1014 -3.0912 -3.0912 -2.9648 -2.9648 -2.9547 -2.9547 -2.9546 -2.9546 -2.9443 -2.9443 -2.8827 -2.8827 -2.8721 -2.8721 -2.8671 -2.8671 -2.8565 -2.8565 0.1796 0.1796 0.2073 0.2073 0.2681 0.2681 0.3015 0.3015 1.0100 1.0100 1.0618 1.0618 1.0998 1.0998 1.1906 1.1906 2.1552 2.1552 2.2483 2.2483 2.3868 2.3868 2.4912 2.4912 2.7872 2.7872 2.8595 2.8595 2.9347 2.9347 3.0529 3.0529 3.2503 3.2503 3.3097 3.3097 3.4545 3.4545 3.5550 3.5550 3.9221 3.9221 3.9849 3.9849 4.1615 4.1615 4.2477 4.2477 6.5267 6.5267 6.6050 6.6050 6.7655 6.7655 6.8751 6.8751 9.0421 9.0421 9.1063 9.1063 9.2695 9.2695 9.3305 9.3305 10.1466 10.1466 10.2340 10.2342 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1429 0.4124-0.0517 ( 11359 PWs) bands (ev): -7.4575 -7.4575 -7.4430 -7.4430 -7.4021 -7.4021 -7.3748 -7.3748 -7.3049 -7.3049 -7.2773 -7.2773 -7.2357 -7.2357 -7.2210 -7.2210 -3.7304 -3.7304 -3.7203 -3.7203 -3.7201 -3.7201 -3.7098 -3.7098 -3.6145 -3.6145 -3.6042 -3.6042 -3.6023 -3.6023 -3.5919 -3.5919 -3.0873 -3.0873 -3.0772 -3.0772 -3.0771 -3.0771 -3.0669 -3.0669 -2.9797 -2.9797 -2.9697 -2.9697 -2.9692 -2.9692 -2.9590 -2.9590 -2.9254 -2.9254 -2.9148 -2.9148 -2.9107 -2.9107 -2.9000 -2.9000 0.3401 0.3401 0.3658 0.3658 0.4399 0.4399 0.4732 0.4732 1.2912 1.2912 1.3208 1.3208 1.4214 1.4214 1.4715 1.4715 2.0511 2.0511 2.1317 2.1317 2.3444 2.3444 2.4012 2.4012 2.6137 2.6137 2.6705 2.6705 2.7537 2.7537 2.8057 2.8057 3.2034 3.2034 3.2793 3.2793 3.4343 3.4343 3.5109 3.5109 3.8292 3.8292 3.9144 3.9144 4.0480 4.0480 4.0912 4.0912 7.0475 7.0475 7.1154 7.1154 7.2755 7.2755 7.3322 7.3322 9.5802 9.5802 9.6458 9.6458 9.8432 9.8432 10.0110 10.0110 10.2731 10.2731 10.4172 10.4172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.9642 ev ! total energy = -669.03429405 Ry Harris-Foulkes estimate = -669.03429405 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -251.00159924 Ry hartree contribution = 187.04255442 Ry xc contribution = -217.98458008 Ry ewald contribution = -387.09066915 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CdI2.save init_run : 5.26s CPU 5.59s WALL ( 1 calls) electrons : 180.04s CPU 185.91s WALL ( 1 calls) Called by init_run: wfcinit : 4.10s CPU 4.18s WALL ( 1 calls) potinit : 0.16s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 151.65s CPU 153.07s WALL ( 11 calls) sum_band : 24.58s CPU 26.80s WALL ( 11 calls) v_of_rho : 0.32s CPU 0.33s WALL ( 11 calls) v_h : 0.03s CPU 0.03s WALL ( 11 calls) v_xc : 0.30s CPU 0.30s WALL ( 11 calls) newd : 3.38s CPU 5.68s WALL ( 11 calls) mix_rho : 0.18s CPU 0.17s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.23s WALL ( 460 calls) cegterg : 147.63s CPU 148.83s WALL ( 220 calls) Called by sum_band: sum_band:bec : 3.22s CPU 3.18s WALL ( 220 calls) addusdens : 2.84s CPU 4.86s WALL ( 11 calls) Called by *egterg: h_psi : 83.85s CPU 84.90s WALL ( 1084 calls) s_psi : 8.83s CPU 9.01s WALL ( 1084 calls) g_psi : 0.10s CPU 0.09s WALL ( 844 calls) cdiaghg : 43.70s CPU 43.80s WALL ( 1044 calls) cegterg:over : 5.85s CPU 5.87s WALL ( 844 calls) cegterg:upda : 4.04s CPU 4.01s WALL ( 844 calls) cegterg:last : 1.46s CPU 1.43s WALL ( 220 calls) cdiaghg:chol : 1.71s CPU 1.62s WALL ( 1044 calls) cdiaghg:inve : 1.17s CPU 1.26s WALL ( 1044 calls) cdiaghg:para : 2.84s CPU 2.90s WALL ( 2088 calls) Called by h_psi: h_psi:vloc : 67.72s CPU 68.83s WALL ( 1084 calls) h_psi:vnl : 16.07s CPU 15.98s WALL ( 1084 calls) add_vuspsi : 8.12s CPU 8.08s WALL ( 1084 calls) General routines calbec : 10.73s CPU 10.72s WALL ( 1304 calls) fft : 0.78s CPU 0.78s WALL ( 335 calls) ffts : 0.04s CPU 0.04s WALL ( 88 calls) fftw : 74.00s CPU 74.97s WALL ( 366364 calls) interpolate : 0.24s CPU 0.24s WALL ( 88 calls) Parallel routines fft_scatter : 59.99s CPU 60.75s WALL ( 366787 calls) PWSCF : 3m15.10s CPU 3m24.91s WALL This run was terminated on: 6: 6:55 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=