Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 8:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 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 55 31 8 3817 1601 230 Max 56 32 9 3828 1626 239 Sum 4011 2271 623 275321 116223 16815 bravais-lattice index = 14 lattice parameter (alat) = 10.9651 a.u. unit-cell volume = 2756.1517 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 10.965135 celldm(2)= 1.282585 celldm(3)= 1.629953 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.282585 0.000000 ) a(3) = ( 0.000000 0.000000 1.629953 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.779675 -0.000000 ) b(3) = ( 0.000000 0.000000 0.613515 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) Cl 7.00 35.45300 Cl( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8149763 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8149763 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 22 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2045049), wk = 0.0333333 k( 3) = ( 0.0000000 0.1949188 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1949188 0.2045049), wk = 0.0666667 k( 5) = ( 0.0000000 -0.3898377 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3898377 0.2045049), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.2045049), wk = 0.0666667 k( 9) = ( 0.2000000 0.1949188 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2000000 0.1949188 0.2045049), wk = 0.0666667 k( 11) = ( 0.2000000 -0.3898377 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3898377 0.2045049), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.2045049), wk = 0.0666667 k( 15) = ( 0.4000000 0.1949188 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 0.1949188 0.2045049), wk = 0.0666667 k( 17) = ( 0.4000000 -0.3898377 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3898377 0.2045049), wk = 0.0666667 k( 19) = ( -0.2000000 0.1949188 0.0000000), wk = 0.0333333 k( 20) = ( -0.2000000 0.1949188 -0.2045049), wk = 0.0666667 k( 21) = ( -0.4000000 0.1949188 0.0000000), wk = 0.0333333 k( 22) = ( -0.4000000 0.1949188 -0.2045049), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0333333 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667 k( 17) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 k( 19) = ( -0.2000000 0.2500000 -0.0000000), wk = 0.0333333 k( 20) = ( -0.2000000 0.2500000 -0.3333333), wk = 0.0666667 k( 21) = ( -0.4000000 0.2500000 -0.0000000), wk = 0.0333333 k( 22) = ( -0.4000000 0.2500000 -0.3333333), wk = 0.0666667 Dense grid: 275321 G-vectors FFT dimensions: ( 64, 81, 108) Smooth grid: 116223 G-vectors FFT dimensions: ( 48, 64, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 420, 124) NL pseudopotentials 1.51 Mb ( 210, 472) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3819) G-vector shells 0.01 Mb ( 1937) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.18 Mb ( 420, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.79 Mb ( 472, 2, 124) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 103.99972, renormalised to 104.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 64.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.30E-04, avg # of iterations = 1.9 total cpu time spent up to now is 40.9 secs total energy = -469.57869844 Ry Harris-Foulkes estimate = -470.01433651 Ry estimated scf accuracy < 0.87034666 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-04, avg # of iterations = 2.5 total cpu time spent up to now is 58.0 secs total energy = -469.64261020 Ry Harris-Foulkes estimate = -469.82069474 Ry estimated scf accuracy < 0.29286392 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-04, avg # of iterations = 4.5 total cpu time spent up to now is 79.8 secs total energy = -469.72465159 Ry Harris-Foulkes estimate = -469.76294325 Ry estimated scf accuracy < 0.08387337 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-05, avg # of iterations = 3.9 total cpu time spent up to now is 98.0 secs total energy = -469.74152501 Ry Harris-Foulkes estimate = -469.74166376 Ry estimated scf accuracy < 0.00058986 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-07, avg # of iterations = 9.2 total cpu time spent up to now is 131.1 secs total energy = -469.74188699 Ry Harris-Foulkes estimate = -469.74192329 Ry estimated scf accuracy < 0.00009249 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-08, avg # of iterations = 2.2 total cpu time spent up to now is 148.7 secs total energy = -469.74190285 Ry Harris-Foulkes estimate = -469.74190391 Ry estimated scf accuracy < 0.00000349 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-09, avg # of iterations = 2.8 total cpu time spent up to now is 167.8 secs total energy = -469.74190369 Ry Harris-Foulkes estimate = -469.74190396 Ry estimated scf accuracy < 0.00000056 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-10, avg # of iterations = 2.0 total cpu time spent up to now is 184.8 secs total energy = -469.74190382 Ry Harris-Foulkes estimate = -469.74190384 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-11, avg # of iterations = 2.5 total cpu time spent up to now is 203.7 secs total energy = -469.74190383 Ry Harris-Foulkes estimate = -469.74190384 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-11, avg # of iterations = 2.1 total cpu time spent up to now is 221.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14539 PWs) bands (ev): -16.5884 -16.5884 -16.4893 -16.4893 -16.4438 -16.4438 -16.4293 -16.4293 -13.8182 -13.8182 -13.7309 -13.7309 -13.6841 -13.6841 -13.6728 -13.6728 -13.6416 -13.6416 -13.6308 -13.6308 -13.5989 -13.5989 -13.5891 -13.5891 -9.5700 -9.5700 -9.3356 -9.3356 -9.3327 -9.3327 -9.1429 -9.1429 -5.6550 -5.6550 -5.6175 -5.6175 -5.5156 -5.5156 -5.5049 -5.5049 -4.7222 -4.7222 -4.6146 -4.6146 -4.6142 -4.6142 -4.5498 -4.5498 -4.5338 -4.5338 -4.5216 -4.5216 -4.4834 -4.4834 -4.3545 -4.3545 -1.5742 -1.5742 -1.3985 -1.3985 -1.2967 -1.2967 -1.2528 -1.2528 -1.1445 -1.1445 -1.0551 -1.0551 -1.0220 -1.0220 -1.0104 -1.0104 -0.8257 -0.8257 -0.7271 -0.7271 -0.5484 -0.5484 -0.4801 -0.4801 -0.4452 -0.4452 -0.4070 -0.4070 -0.4034 -0.4034 -0.3100 -0.3100 -0.2827 -0.2827 -0.2146 -0.2146 -0.1326 -0.1326 -0.0538 -0.0538 0.0267 0.0267 0.1411 0.1411 0.1904 0.1904 0.3251 0.3251 5.3447 5.3447 5.6463 5.6463 5.9233 5.9233 6.1137 6.1137 6.2577 6.2577 6.4209 6.4209 6.4611 6.4611 6.4842 6.4842 6.7194 6.7194 6.7971 6.7971 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 0.2045 ( 14514 PWs) bands (ev): -16.5647 -16.5647 -16.5152 -16.5152 -16.4402 -16.4402 -16.4329 -16.4329 -13.7628 -13.7628 -13.7173 -13.7173 -13.6978 -13.6978 -13.6567 -13.6567 -13.6445 -13.6445 -13.6370 -13.6370 -13.6355 -13.6355 -13.6159 -13.6159 -9.5111 -9.5111 -9.3925 -9.3925 -9.2867 -9.2867 -9.1905 -9.1905 -5.6180 -5.6180 -5.5945 -5.5945 -5.5434 -5.5434 -5.5424 -5.5424 -4.7079 -4.7079 -4.6536 -4.6536 -4.6126 -4.6126 -4.5781 -4.5781 -4.5020 -4.5020 -4.4797 -4.4797 -4.4769 -4.4769 -4.3874 -4.3874 -1.4845 -1.4845 -1.3033 -1.3033 -1.2505 -1.2505 -1.1811 -1.1811 -1.1052 -1.1052 -1.0786 -1.0786 -1.0703 -1.0703 -1.0407 -1.0407 -1.0031 -1.0031 -0.9257 -0.9257 -0.5591 -0.5591 -0.5265 -0.5265 -0.4512 -0.4512 -0.4187 -0.4187 -0.2670 -0.2670 -0.2206 -0.2206 -0.1857 -0.1857 -0.1564 -0.1564 -0.0964 -0.0964 -0.0084 -0.0084 0.0288 0.0288 0.0409 0.0409 0.1021 0.1021 0.2411 0.2411 5.5571 5.5571 5.6401 5.6401 5.7344 5.7344 5.9488 5.9488 6.4972 6.4973 6.5057 6.5057 6.5193 6.5193 6.5693 6.5694 6.6637 6.6644 6.8073 6.9198 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 0.1949-0.0000 ( 14498 PWs) bands (ev): -16.5702 -16.5702 -16.4781 -16.4781 -16.4724 -16.4724 -16.4312 -16.4312 -13.8007 -13.8007 -13.7191 -13.7191 -13.7017 -13.7017 -13.6753 -13.6753 -13.6574 -13.6574 -13.6360 -13.6360 -13.5901 -13.5901 -13.5870 -13.5870 -9.5373 -9.5373 -9.3718 -9.3718 -9.3051 -9.3051 -9.1707 -9.1707 -5.6506 -5.6506 -5.6215 -5.6215 -5.5121 -5.5121 -5.5024 -5.5024 -4.6978 -4.6978 -4.6192 -4.6192 -4.6029 -4.6029 -4.5577 -4.5577 -4.5335 -4.5335 -4.5270 -4.5270 -4.4590 -4.4590 -4.3709 -4.3709 -1.5116 -1.5116 -1.3920 -1.3920 -1.3311 -1.3311 -1.2050 -1.2050 -1.1782 -1.1782 -1.0323 -1.0323 -1.0180 -1.0180 -0.9422 -0.9422 -0.7875 -0.7875 -0.7348 -0.7348 -0.6070 -0.6070 -0.5790 -0.5790 -0.4811 -0.4811 -0.4254 -0.4254 -0.3927 -0.3927 -0.3577 -0.3577 -0.2585 -0.2585 -0.2140 -0.2140 -0.1784 -0.1784 -0.0820 -0.0820 0.0558 0.0558 0.1125 0.1125 0.2116 0.2116 0.3119 0.3119 5.3923 5.3923 5.5983 5.5983 5.9369 5.9369 6.0610 6.0610 6.2832 6.2832 6.4214 6.4214 6.4553 6.4553 6.4926 6.4926 6.7301 6.7301 6.7851 6.7851 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 0.1949 0.2045 ( 14491 PWs) bands (ev): -16.5482 -16.5482 -16.5021 -16.5021 -16.4623 -16.4623 -16.4417 -16.4417 -13.7491 -13.7491 -13.7064 -13.7064 -13.6880 -13.6880 -13.6757 -13.6757 -13.6511 -13.6511 -13.6423 -13.6423 -13.6387 -13.6387 -13.6169 -13.6169 -9.4796 -9.4796 -9.3635 -9.3635 -9.3211 -9.3211 -9.2206 -9.2206 -5.6140 -5.6140 -5.5958 -5.5958 -5.5408 -5.5408 -5.5393 -5.5393 -4.6886 -4.6886 -4.6398 -4.6398 -4.6192 -4.6192 -4.5862 -4.5862 -4.4984 -4.4984 -4.4788 -4.4788 -4.4631 -4.4631 -4.3992 -4.3992 -1.4345 -1.4345 -1.2558 -1.2558 -1.2410 -1.2410 -1.2059 -1.2059 -1.1528 -1.1528 -1.1022 -1.1022 -1.0603 -1.0603 -0.9942 -0.9942 -0.9773 -0.9773 -0.8646 -0.8646 -0.5942 -0.5942 -0.5401 -0.5401 -0.4828 -0.4828 -0.4396 -0.4396 -0.3105 -0.3105 -0.2663 -0.2663 -0.2400 -0.2400 -0.1807 -0.1807 -0.1621 -0.1621 -0.0211 -0.0211 0.0454 0.0454 0.0770 0.0770 0.1414 0.1414 0.2279 0.2279 5.5739 5.5739 5.6246 5.6246 5.7658 5.7658 5.9138 5.9138 6.5017 6.5017 6.5122 6.5122 6.5327 6.5327 6.5645 6.5645 6.6751 6.6751 6.7786 6.7788 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 = 0.0000-0.3898 0.0000 ( 14534 PWs) bands (ev): -16.5243 -16.5243 -16.5243 -16.5243 -16.4524 -16.4524 -16.4524 -16.4524 -13.7554 -13.7554 -13.7554 -13.7554 -13.6895 -13.6895 -13.6895 -13.6895 -13.6545 -13.6545 -13.6545 -13.6545 -13.5846 -13.5846 -13.5846 -13.5846 -9.4563 -9.4563 -9.4563 -9.4563 -9.2380 -9.2380 -9.2380 -9.2380 -5.6363 -5.6363 -5.6362 -5.6362 -5.5039 -5.5039 -5.5038 -5.5038 -4.6486 -4.6486 -4.6486 -4.6486 -4.5783 -4.5783 -4.5783 -4.5783 -4.5319 -4.5319 -4.5319 -4.5319 -4.4123 -4.4123 -4.4122 -4.4122 -1.3832 -1.3832 -1.3832 -1.3832 -1.3486 -1.3486 -1.3486 -1.3486 -1.0151 -1.0151 -1.0151 -1.0151 -0.9898 -0.9898 -0.9898 -0.9898 -0.7048 -0.7048 -0.7047 -0.7047 -0.6482 -0.6482 -0.6482 -0.6482 -0.5384 -0.5384 -0.5384 -0.5384 -0.4089 -0.4089 -0.4088 -0.4088 -0.2868 -0.2868 -0.2867 -0.2867 -0.0211 -0.0211 -0.0211 -0.0211 0.0119 0.0119 0.0119 0.0119 0.2670 0.2670 0.2670 0.2670 5.4961 5.4961 5.4962 5.4962 5.9826 5.9826 5.9826 5.9826 6.3460 6.3460 6.3460 6.3460 6.4907 6.4907 6.4907 6.4907 6.7568 6.7568 6.7568 6.7568 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 = 0.0000-0.3898 0.2045 ( 14522 PWs) bands (ev): -16.5069 -16.5069 -16.5069 -16.5069 -16.4710 -16.4710 -16.4709 -16.4709 -13.7145 -13.7145 -13.7144 -13.7144 -13.6795 -13.6795 -13.6795 -13.6795 -13.6646 -13.6646 -13.6645 -13.6645 -13.6261 -13.6261 -13.6260 -13.6260 -9.4017 -9.4017 -9.4017 -9.4017 -9.2926 -9.2926 -9.2926 -9.2926 -5.6039 -5.6039 -5.6035 -5.6035 -5.5373 -5.5373 -5.5368 -5.5368 -4.6486 -4.6486 -4.6468 -4.6468 -4.6136 -4.6136 -4.6063 -4.6063 -4.4901 -4.4901 -4.4843 -4.4843 -4.4308 -4.4308 -4.4278 -4.4278 -1.3300 -1.3300 -1.3091 -1.3091 -1.2287 -1.2287 -1.2068 -1.2068 -1.1512 -1.1512 -1.1419 -1.1419 -1.0086 -1.0086 -1.0040 -1.0040 -0.8326 -0.8326 -0.8306 -0.8306 -0.7046 -0.7046 -0.6868 -0.6868 -0.4092 -0.4092 -0.4057 -0.4057 -0.3568 -0.3568 -0.3413 -0.3413 -0.2730 -0.2730 -0.2674 -0.2674 -0.1241 -0.1241 -0.0824 -0.0824 0.0723 0.0723 0.0942 0.0942 0.1841 0.1841 0.1959 0.1959 5.5995 5.5995 5.6024 5.6024 5.8358 5.8358 5.8373 5.8373 6.5132 6.5132 6.5155 6.5155 6.5485 6.5485 6.5509 6.5509 6.7157 6.7157 6.7218 6.7218 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 = 0.2000-0.0000-0.0000 ( 14522 PWs) bands (ev): -16.5650 -16.5650 -16.4757 -16.4757 -16.4384 -16.4384 -16.4348 -16.4348 -13.7995 -13.7995 -13.7515 -13.7515 -13.7104 -13.7104 -13.6740 -13.6740 -13.6673 -13.6673 -13.6616 -13.6616 -13.6302 -13.6302 -13.5858 -13.5858 -9.5203 -9.5203 -9.3188 -9.3188 -9.3134 -9.3134 -9.1632 -9.1632 -5.6376 -5.6376 -5.5967 -5.5967 -5.4667 -5.4667 -5.4436 -5.4436 -4.6650 -4.6650 -4.5799 -4.5799 -4.5546 -4.5546 -4.5528 -4.5528 -4.5229 -4.5229 -4.4998 -4.4998 -4.4832 -4.4832 -4.3832 -4.3832 -1.5797 -1.5797 -1.4617 -1.4617 -1.3101 -1.3101 -1.2392 -1.2392 -1.2298 -1.2298 -1.1458 -1.1458 -1.1251 -1.1251 -0.9916 -0.9916 -0.8873 -0.8873 -0.7967 -0.7967 -0.6470 -0.6470 -0.5825 -0.5825 -0.4581 -0.4581 -0.4253 -0.4253 -0.3633 -0.3633 -0.2935 -0.2935 -0.2049 -0.2049 -0.1424 -0.1424 -0.0857 -0.0857 -0.0459 -0.0459 -0.0276 -0.0276 0.1363 0.1363 0.2456 0.2456 0.3527 0.3527 5.2444 5.2444 5.5203 5.5203 5.7867 5.7867 6.0444 6.0444 6.3501 6.3501 6.4447 6.4447 6.5312 6.5312 6.6233 6.6233 6.6718 6.6718 6.7950 6.7950 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 = 0.2000-0.0000 0.2045 ( 14513 PWs) bands (ev): -16.5435 -16.5435 -16.4989 -16.4989 -16.4375 -16.4375 -16.4357 -16.4357 -13.7550 -13.7550 -13.7448 -13.7448 -13.7249 -13.7249 -13.6820 -13.6820 -13.6682 -13.6682 -13.6467 -13.6467 -13.6454 -13.6454 -13.6133 -13.6133 -9.4706 -9.4706 -9.3698 -9.3698 -9.2761 -9.2761 -9.2011 -9.2011 -5.6008 -5.6008 -5.5780 -5.5780 -5.4920 -5.4920 -5.4826 -5.4826 -4.6656 -4.6656 -4.6318 -4.6318 -4.5487 -4.5487 -4.5396 -4.5396 -4.4872 -4.4872 -4.4778 -4.4778 -4.4727 -4.4727 -4.4041 -4.4041 -1.5233 -1.5233 -1.3749 -1.3749 -1.3270 -1.3270 -1.2899 -1.2899 -1.2402 -1.2402 -1.2208 -1.2208 -1.0903 -1.0903 -1.0190 -1.0190 -0.9052 -0.9052 -0.8788 -0.8788 -0.6470 -0.6470 -0.6108 -0.6108 -0.4105 -0.4105 -0.3677 -0.3677 -0.3198 -0.3198 -0.2852 -0.2852 -0.1562 -0.1562 -0.1134 -0.1134 -0.0674 -0.0674 -0.0293 -0.0293 0.0260 0.0260 0.0888 0.0888 0.1681 0.1681 0.2651 0.2651 5.4156 5.4156 5.5703 5.5703 5.6454 5.6454 5.8498 5.8498 6.3762 6.3762 6.4377 6.4377 6.6382 6.6382 6.6745 6.6745 6.7544 6.7544 6.8367 6.8367 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 = 0.2000 0.1949-0.0000 ( 14522 PWs) bands (ev): -16.5495 -16.5495 -16.4675 -16.4675 -16.4658 -16.4658 -16.4316 -16.4316 -13.7835 -13.7835 -13.7421 -13.7421 -13.7034 -13.7034 -13.6923 -13.6923 -13.6891 -13.6891 -13.6706 -13.6706 -13.6140 -13.6140 -13.5878 -13.5878 -9.4907 -9.4907 -9.3452 -9.3452 -9.2943 -9.2943 -9.1847 -9.1847 -5.6300 -5.6300 -5.5963 -5.5963 -5.4685 -5.4685 -5.4453 -5.4453 -4.6411 -4.6411 -4.5761 -4.5761 -4.5629 -4.5629 -4.5554 -4.5554 -4.5220 -4.5220 -4.5040 -4.5040 -4.4638 -4.4638 -4.3951 -4.3951 -1.5343 -1.5343 -1.4366 -1.4366 -1.3295 -1.3295 -1.3072 -1.3072 -1.1981 -1.1981 -1.1500 -1.1500 -1.0939 -1.0939 -1.0127 -1.0127 -0.8155 -0.8155 -0.7705 -0.7705 -0.6865 -0.6865 -0.5690 -0.5690 -0.4740 -0.4740 -0.4496 -0.4496 -0.3725 -0.3725 -0.3023 -0.3023 -0.2314 -0.2314 -0.1719 -0.1719 -0.1005 -0.1005 -0.0687 -0.0687 -0.0436 -0.0436 0.1026 0.1026 0.2611 0.2611 0.3370 0.3370 5.2846 5.2846 5.4802 5.4802 5.8129 5.8129 5.9811 5.9811 6.3747 6.3747 6.4742 6.4742 6.4998 6.4998 6.6059 6.6059 6.7160 6.7160 6.8182 6.8182 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 = 0.2000 0.1949 0.2045 ( 14511 PWs) bands (ev): -16.5296 -16.5296 -16.4883 -16.4883 -16.4578 -16.4578 -16.4404 -16.4404 -13.7442 -13.7442 -13.7376 -13.7376 -13.7175 -13.7175 -13.6865 -13.6865 -13.6773 -13.6773 -13.6643 -13.6643 -13.6391 -13.6391 -13.6163 -13.6163 -9.4423 -9.4423 -9.3447 -9.3447 -9.3048 -9.3048 -9.2251 -9.2251 -5.5925 -5.5925 -5.5706 -5.5706 -5.5000 -5.5000 -5.4850 -5.4850 -4.6469 -4.6469 -4.6186 -4.6186 -4.5588 -4.5588 -4.5478 -4.5478 -4.4947 -4.4947 -4.4777 -4.4777 -4.4533 -4.4533 -4.4099 -4.4099 -1.4872 -1.4872 -1.3716 -1.3716 -1.3003 -1.3003 -1.2765 -1.2765 -1.2478 -1.2478 -1.2241 -1.2241 -1.0945 -1.0945 -1.0369 -1.0369 -0.8913 -0.8913 -0.8600 -0.8600 -0.6309 -0.6309 -0.5735 -0.5735 -0.4844 -0.4844 -0.3847 -0.3847 -0.3412 -0.3412 -0.2932 -0.2932 -0.2211 -0.2211 -0.1206 -0.1206 -0.0826 -0.0826 -0.0563 -0.0563 0.0141 0.0141 0.0932 0.0932 0.1865 0.1865 0.2487 0.2487 5.4374 5.4374 5.5497 5.5497 5.6779 5.6779 5.8190 5.8190 6.4105 6.4105 6.4738 6.4738 6.6018 6.6018 6.6522 6.6522 6.7650 6.7650 6.8185 6.8185 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 = 0.2000-0.3898 0.0000 ( 14484 PWs) bands (ev): -16.5105 -16.5105 -16.5105 -16.5105 -16.4469 -16.4469 -16.4468 -16.4468 -13.7420 -13.7420 -13.7420 -13.7420 -13.7178 -13.7178 -13.7178 -13.7178 -13.6859 -13.6859 -13.6859 -13.6859 -13.5971 -13.5971 -13.5970 -13.5970 -9.4186 -9.4186 -9.4186 -9.4186 -9.2384 -9.2384 -9.2384 -9.2384 -5.6101 -5.6101 -5.6100 -5.6100 -5.4577 -5.4577 -5.4576 -5.4576 -4.5910 -4.5910 -4.5910 -4.5910 -4.5685 -4.5685 -4.5685 -4.5685 -4.5141 -4.5141 -4.5140 -4.5140 -4.4261 -4.4261 -4.4261 -4.4261 -1.4267 -1.4267 -1.4266 -1.4266 -1.3788 -1.3788 -1.3787 -1.3787 -1.1360 -1.1360 -1.1360 -1.1360 -1.0838 -1.0838 -1.0838 -1.0838 -0.7219 -0.7219 -0.7218 -0.7218 -0.6278 -0.6278 -0.6278 -0.6278 -0.5485 -0.5485 -0.5484 -0.5484 -0.2909 -0.2909 -0.2908 -0.2908 -0.2590 -0.2590 -0.2590 -0.2590 -0.0986 -0.0986 -0.0986 -0.0986 0.0103 0.0103 0.0104 0.0104 0.2989 0.2989 0.2989 0.2989 5.3843 5.3843 5.3843 5.3843 5.8763 5.8763 5.8763 5.8763 6.4346 6.4346 6.4346 6.4346 6.5500 6.5500 6.5500 6.5500 6.7917 6.7917 6.7918 6.7918 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 = 0.2000-0.3898 0.2045 ( 14528 PWs) bands (ev): -16.4951 -16.4951 -16.4950 -16.4950 -16.4632 -16.4632 -16.4632 -16.4632 -13.7276 -13.7276 -13.7275 -13.7275 -13.7003 -13.7003 -13.7001 -13.7001 -13.6877 -13.6877 -13.6876 -13.6876 -13.6273 -13.6273 -13.6273 -13.6273 -9.3741 -9.3741 -9.3741 -9.3741 -9.2841 -9.2841 -9.2840 -9.2840 -5.5741 -5.5741 -5.5738 -5.5738 -5.4976 -5.4976 -5.4972 -5.4972 -4.6106 -4.6106 -4.6095 -4.6095 -4.5715 -4.5715 -4.5697 -4.5697 -4.4858 -4.4858 -4.4849 -4.4849 -4.4287 -4.4287 -4.4272 -4.4272 -1.4185 -1.4185 -1.4037 -1.4037 -1.2754 -1.2754 -1.2698 -1.2698 -1.2261 -1.2261 -1.2255 -1.2255 -1.0985 -1.0985 -1.0916 -1.0916 -0.8088 -0.8088 -0.8056 -0.8056 -0.6866 -0.6866 -0.6706 -0.6706 -0.4334 -0.4334 -0.4273 -0.4273 -0.3154 -0.3154 -0.3116 -0.3116 -0.2089 -0.2089 -0.2067 -0.2067 -0.1181 -0.1181 -0.0915 -0.0915 0.0507 0.0507 0.0658 0.0658 0.2141 0.2141 0.2202 0.2202 5.4958 5.4958 5.4965 5.4965 5.7441 5.7441 5.7470 5.7470 6.4929 6.4929 6.4962 6.4962 6.5811 6.5811 6.5842 6.5842 6.7849 6.7849 6.7866 6.7867 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 = 0.4000-0.0000-0.0000 ( 14518 PWs) bands (ev): -16.5107 -16.5107 -16.4608 -16.4608 -16.4479 -16.4479 -16.4340 -16.4340 -13.7744 -13.7744 -13.7528 -13.7528 -13.7501 -13.7501 -13.7323 -13.7323 -13.7297 -13.7297 -13.6870 -13.6870 -13.6337 -13.6337 -13.6032 -13.6032 -9.4064 -9.4064 -9.3186 -9.3186 -9.2686 -9.2686 -9.2197 -9.2197 -5.6039 -5.6039 -5.5822 -5.5822 -5.3824 -5.3824 -5.3638 -5.3638 -4.5961 -4.5961 -4.5886 -4.5886 -4.5187 -4.5187 -4.4902 -4.4902 -4.4655 -4.4655 -4.4461 -4.4461 -4.4032 -4.4032 -4.3891 -4.3891 -1.5850 -1.5850 -1.4852 -1.4852 -1.4744 -1.4744 -1.3899 -1.3899 -1.2672 -1.2672 -1.2624 -1.2624 -1.1735 -1.1735 -1.0670 -1.0670 -0.9863 -0.9863 -0.9333 -0.9333 -0.7655 -0.7655 -0.6806 -0.6806 -0.6261 -0.6261 -0.6048 -0.6048 -0.3089 -0.3089 -0.2316 -0.2316 -0.0348 -0.0348 -0.0281 -0.0281 -0.0040 -0.0040 0.0224 0.0224 0.0908 0.0908 0.1790 0.1790 0.2579 0.2579 0.3415 0.3415 5.1888 5.1888 5.4277 5.4277 5.4602 5.4602 5.7046 5.7046 6.5133 6.5133 6.5874 6.5874 6.6615 6.6615 6.6833 6.6833 6.6914 6.6914 6.8839 6.8840 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 = 0.4000-0.0000 0.2045 ( 14530 PWs) bands (ev): -16.4956 -16.4956 -16.4652 -16.4652 -16.4528 -16.4528 -16.4405 -16.4405 -13.7774 -13.7774 -13.7675 -13.7675 -13.7523 -13.7523 -13.7417 -13.7417 -13.7001 -13.7001 -13.6774 -13.6774 -13.6290 -13.6290 -13.6159 -13.6159 -9.3837 -9.3837 -9.3393 -9.3393 -9.2599 -9.2599 -9.2359 -9.2359 -5.5706 -5.5706 -5.5590 -5.5590 -5.4131 -5.4131 -5.4046 -5.4046 -4.6044 -4.6044 -4.6023 -4.6023 -4.4970 -4.4970 -4.4924 -4.4924 -4.4369 -4.4369 -4.4335 -4.4335 -4.3981 -4.3981 -4.3929 -4.3929 -1.5854 -1.5854 -1.5109 -1.5109 -1.4807 -1.4807 -1.4393 -1.4393 -1.3647 -1.3647 -1.3507 -1.3507 -1.0978 -1.0978 -1.0452 -1.0452 -0.9221 -0.9221 -0.8958 -0.8958 -0.7793 -0.7793 -0.7536 -0.7536 -0.4917 -0.4917 -0.4580 -0.4580 -0.3008 -0.3008 -0.2322 -0.2322 -0.1445 -0.1445 -0.1089 -0.1089 0.0245 0.0245 0.0371 0.0371 0.1552 0.1552 0.1879 0.1879 0.2319 0.2319 0.2867 0.2867 5.3055 5.3055 5.4340 5.4340 5.5232 5.5232 5.6608 5.6608 6.2131 6.2131 6.2730 6.2730 6.5816 6.5816 6.6622 6.6622 6.9254 6.9255 6.9434 6.9434 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 = 0.4000 0.1949-0.0000 ( 14538 PWs) bands (ev): -16.5034 -16.5034 -16.4682 -16.4682 -16.4456 -16.4456 -16.4351 -16.4351 -13.7716 -13.7716 -13.7528 -13.7528 -13.7393 -13.7393 -13.7390 -13.7390 -13.7305 -13.7305 -13.6915 -13.6915 -13.6344 -13.6344 -13.6096 -13.6096 -9.3857 -9.3857 -9.3081 -9.3081 -9.2811 -9.2811 -9.2306 -9.2306 -5.5914 -5.5914 -5.5727 -5.5727 -5.3919 -5.3919 -5.3742 -5.3742 -4.6000 -4.6000 -4.5956 -4.5956 -4.5039 -4.5039 -4.4774 -4.4774 -4.4572 -4.4572 -4.4426 -4.4426 -4.4142 -4.4142 -4.3967 -4.3967 -1.5709 -1.5709 -1.4998 -1.4998 -1.4452 -1.4452 -1.3529 -1.3529 -1.2895 -1.2895 -1.2845 -1.2845 -1.2251 -1.2251 -1.1220 -1.1220 -0.9329 -0.9329 -0.8847 -0.8847 -0.7095 -0.7095 -0.6645 -0.6645 -0.6243 -0.6243 -0.5800 -0.5800 -0.3183 -0.3183 -0.2498 -0.2498 -0.0774 -0.0774 -0.0666 -0.0666 -0.0257 -0.0257 -0.0147 -0.0147 0.0829 0.0829 0.1490 0.1490 0.2695 0.2695 0.3239 0.3239 5.2235 5.2235 5.4069 5.4069 5.4815 5.4815 5.6619 5.6619 6.5437 6.5437 6.6312 6.6312 6.6703 6.6703 6.7069 6.7069 6.7276 6.7276 6.8632 6.8632 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 = 0.4000 0.1949 0.2045 ( 14533 PWs) bands (ev): -16.4894 -16.4894 -16.4622 -16.4622 -16.4582 -16.4582 -16.4433 -16.4433 -13.7751 -13.7751 -13.7656 -13.7656 -13.7544 -13.7544 -13.7448 -13.7448 -13.6947 -13.6947 -13.6728 -13.6728 -13.6367 -13.6367 -13.6225 -13.6225 -9.3642 -9.3642 -9.3226 -9.3226 -9.2758 -9.2758 -9.2483 -9.2483 -5.5555 -5.5555 -5.5437 -5.5437 -5.4288 -5.4288 -5.4181 -5.4181 -4.5943 -4.5943 -4.5926 -4.5926 -4.5080 -4.5080 -4.5038 -4.5038 -4.4372 -4.4372 -4.4261 -4.4261 -4.3980 -4.3980 -4.3888 -4.3888 -1.5695 -1.5695 -1.5230 -1.5230 -1.4481 -1.4481 -1.4256 -1.4256 -1.3561 -1.3561 -1.3343 -1.3343 -1.1371 -1.1371 -1.0979 -1.0979 -0.9015 -0.9015 -0.8721 -0.8721 -0.7485 -0.7485 -0.7170 -0.7170 -0.4922 -0.4922 -0.4403 -0.4403 -0.3357 -0.3357 -0.2627 -0.2627 -0.1952 -0.1952 -0.1209 -0.1209 -0.0035 -0.0035 0.0113 0.0113 0.1475 0.1475 0.1775 0.1775 0.2388 0.2388 0.2725 0.2725 5.3355 5.3355 5.4621 5.4621 5.5031 5.5031 5.6316 5.6316 6.2674 6.2674 6.3299 6.3299 6.5311 6.5311 6.6102 6.6102 6.9604 6.9604 6.9775 6.9778 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 = 0.4000-0.3898-0.0000 ( 14520 PWs) bands (ev): -16.4860 -16.4860 -16.4859 -16.4859 -16.4397 -16.4397 -16.4397 -16.4397 -13.7622 -13.7622 -13.7622 -13.7622 -13.7374 -13.7374 -13.7373 -13.7373 -13.7129 -13.7129 -13.7128 -13.7128 -13.6247 -13.6247 -13.6246 -13.6246 -9.3384 -9.3384 -9.3383 -9.3383 -9.2605 -9.2605 -9.2604 -9.2604 -5.5704 -5.5704 -5.5703 -5.5703 -5.3937 -5.3937 -5.3936 -5.3936 -4.6026 -4.6026 -4.6026 -4.6026 -4.4751 -4.4751 -4.4751 -4.4751 -4.4439 -4.4439 -4.4439 -4.4439 -4.4172 -4.4172 -4.4172 -4.4172 -1.5317 -1.5317 -1.5317 -1.5317 -1.3528 -1.3528 -1.3528 -1.3528 -1.3177 -1.3177 -1.3176 -1.3176 -1.2327 -1.2327 -1.2327 -1.2327 -0.8446 -0.8446 -0.8446 -0.8446 -0.6619 -0.6619 -0.6619 -0.6619 -0.5973 -0.5973 -0.5972 -0.5972 -0.2848 -0.2848 -0.2847 -0.2847 -0.1241 -0.1241 -0.1240 -0.1240 -0.0523 -0.0523 -0.0523 -0.0523 0.1024 0.1024 0.1024 0.1024 0.2937 0.2937 0.2937 0.2937 5.3180 5.3180 5.3181 5.3181 5.5633 5.5633 5.5634 5.5634 6.6134 6.6134 6.6134 6.6134 6.7221 6.7221 6.7221 6.7221 6.7977 6.7977 6.7977 6.7977 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 = 0.4000-0.3898 0.2045 ( 14538 PWs) bands (ev): -16.4746 -16.4746 -16.4745 -16.4745 -16.4515 -16.4515 -16.4514 -16.4514 -13.7683 -13.7683 -13.7683 -13.7683 -13.7527 -13.7527 -13.7527 -13.7527 -13.6780 -13.6780 -13.6779 -13.6779 -13.6371 -13.6371 -13.6371 -13.6371 -9.3202 -9.3202 -9.3202 -9.3202 -9.2813 -9.2813 -9.2812 -9.2812 -5.5305 -5.5305 -5.5304 -5.5304 -5.4421 -5.4421 -5.4419 -5.4419 -4.5802 -4.5802 -4.5795 -4.5795 -4.5232 -4.5232 -4.5202 -4.5202 -4.4271 -4.4271 -4.4232 -4.4232 -4.3933 -4.3933 -4.3932 -4.3932 -1.5406 -1.5406 -1.5354 -1.5354 -1.4385 -1.4385 -1.4364 -1.4364 -1.2699 -1.2699 -1.2663 -1.2663 -1.2145 -1.2145 -1.2109 -1.2109 -0.8407 -0.8407 -0.8383 -0.8383 -0.7198 -0.7198 -0.7136 -0.7136 -0.4857 -0.4857 -0.4805 -0.4805 -0.3491 -0.3491 -0.3473 -0.3473 -0.1125 -0.1125 -0.1096 -0.1096 -0.0645 -0.0645 -0.0642 -0.0642 0.1541 0.1541 0.1545 0.1545 0.2510 0.2510 0.2517 0.2517 5.4155 5.4155 5.4173 5.4173 5.5512 5.5512 5.5541 5.5541 6.3942 6.3942 6.3958 6.3958 6.4777 6.4777 6.4793 6.4793 7.0049 7.0049 7.0056 7.0056 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 =-0.2000 0.1949 0.0000 ( 14522 PWs) bands (ev): -16.5495 -16.5495 -16.4674 -16.4674 -16.4658 -16.4658 -16.4316 -16.4316 -13.7835 -13.7835 -13.7421 -13.7421 -13.7034 -13.7034 -13.6923 -13.6923 -13.6891 -13.6891 -13.6706 -13.6706 -13.6140 -13.6140 -13.5878 -13.5878 -9.4907 -9.4907 -9.3452 -9.3452 -9.2943 -9.2943 -9.1847 -9.1847 -5.6300 -5.6300 -5.5962 -5.5962 -5.4685 -5.4685 -5.4453 -5.4453 -4.6411 -4.6411 -4.5761 -4.5761 -4.5630 -4.5630 -4.5554 -4.5554 -4.5220 -4.5220 -4.5041 -4.5041 -4.4638 -4.4638 -4.3951 -4.3951 -1.5343 -1.5343 -1.4367 -1.4367 -1.3294 -1.3294 -1.3071 -1.3071 -1.1981 -1.1981 -1.1500 -1.1500 -1.0939 -1.0939 -1.0127 -1.0127 -0.8155 -0.8155 -0.7705 -0.7705 -0.6865 -0.6865 -0.5690 -0.5690 -0.4740 -0.4740 -0.4496 -0.4496 -0.3725 -0.3725 -0.3023 -0.3023 -0.2314 -0.2314 -0.1719 -0.1719 -0.1005 -0.1005 -0.0687 -0.0687 -0.0436 -0.0436 0.1026 0.1026 0.2611 0.2611 0.3370 0.3370 5.2846 5.2846 5.4802 5.4802 5.8129 5.8129 5.9811 5.9811 6.3747 6.3747 6.4742 6.4742 6.4998 6.4998 6.6059 6.6059 6.7160 6.7160 6.8182 6.8182 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 =-0.2000 0.1949-0.2045 ( 14511 PWs) bands (ev): -16.5296 -16.5296 -16.4883 -16.4883 -16.4578 -16.4578 -16.4404 -16.4404 -13.7442 -13.7442 -13.7376 -13.7376 -13.7175 -13.7175 -13.6865 -13.6865 -13.6773 -13.6773 -13.6643 -13.6643 -13.6391 -13.6391 -13.6163 -13.6163 -9.4423 -9.4423 -9.3447 -9.3447 -9.3048 -9.3048 -9.2251 -9.2251 -5.5925 -5.5925 -5.5705 -5.5705 -5.5001 -5.5001 -5.4849 -5.4849 -4.6469 -4.6469 -4.6186 -4.6186 -4.5588 -4.5588 -4.5478 -4.5478 -4.4947 -4.4947 -4.4777 -4.4777 -4.4533 -4.4533 -4.4099 -4.4099 -1.4872 -1.4872 -1.3716 -1.3716 -1.3003 -1.3003 -1.2765 -1.2765 -1.2478 -1.2478 -1.2240 -1.2240 -1.0945 -1.0945 -1.0370 -1.0370 -0.8913 -0.8913 -0.8600 -0.8600 -0.6309 -0.6309 -0.5735 -0.5735 -0.4844 -0.4844 -0.3846 -0.3846 -0.3412 -0.3412 -0.2932 -0.2932 -0.2211 -0.2211 -0.1207 -0.1207 -0.0826 -0.0826 -0.0563 -0.0563 0.0141 0.0141 0.0932 0.0932 0.1865 0.1865 0.2487 0.2487 5.4374 5.4374 5.5497 5.5497 5.6779 5.6779 5.8190 5.8190 6.4105 6.4105 6.4738 6.4738 6.6018 6.6018 6.6522 6.6522 6.7650 6.7650 6.8186 6.8188 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 =-0.4000 0.1949 0.0000 ( 14538 PWs) bands (ev): -16.5034 -16.5034 -16.4682 -16.4682 -16.4456 -16.4456 -16.4351 -16.4351 -13.7716 -13.7716 -13.7528 -13.7528 -13.7393 -13.7393 -13.7390 -13.7390 -13.7305 -13.7305 -13.6915 -13.6915 -13.6344 -13.6344 -13.6096 -13.6096 -9.3857 -9.3857 -9.3081 -9.3081 -9.2811 -9.2811 -9.2306 -9.2306 -5.5915 -5.5915 -5.5727 -5.5727 -5.3920 -5.3920 -5.3742 -5.3742 -4.6000 -4.6000 -4.5956 -4.5956 -4.5039 -4.5039 -4.4774 -4.4774 -4.4572 -4.4572 -4.4426 -4.4426 -4.4142 -4.4142 -4.3967 -4.3967 -1.5709 -1.5709 -1.4998 -1.4998 -1.4452 -1.4452 -1.3529 -1.3529 -1.2895 -1.2895 -1.2845 -1.2845 -1.2251 -1.2251 -1.1220 -1.1220 -0.9329 -0.9329 -0.8847 -0.8847 -0.7095 -0.7095 -0.6645 -0.6645 -0.6242 -0.6242 -0.5800 -0.5800 -0.3182 -0.3182 -0.2498 -0.2498 -0.0774 -0.0774 -0.0666 -0.0666 -0.0257 -0.0257 -0.0147 -0.0147 0.0829 0.0829 0.1490 0.1490 0.2695 0.2695 0.3239 0.3239 5.2235 5.2235 5.4070 5.4070 5.4814 5.4814 5.6619 5.6619 6.5437 6.5437 6.6312 6.6312 6.6703 6.6703 6.7069 6.7069 6.7276 6.7276 6.8632 6.8633 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 =-0.4000 0.1949-0.2045 ( 14533 PWs) bands (ev): -16.4894 -16.4894 -16.4622 -16.4622 -16.4582 -16.4582 -16.4433 -16.4433 -13.7751 -13.7751 -13.7656 -13.7656 -13.7544 -13.7544 -13.7448 -13.7448 -13.6948 -13.6948 -13.6728 -13.6728 -13.6367 -13.6367 -13.6224 -13.6224 -9.3642 -9.3642 -9.3226 -9.3226 -9.2758 -9.2758 -9.2483 -9.2483 -5.5556 -5.5556 -5.5436 -5.5436 -5.4289 -5.4289 -5.4181 -5.4181 -4.5943 -4.5943 -4.5926 -4.5926 -4.5080 -4.5080 -4.5038 -4.5038 -4.4372 -4.4372 -4.4261 -4.4261 -4.3980 -4.3980 -4.3888 -4.3888 -1.5695 -1.5695 -1.5230 -1.5230 -1.4481 -1.4481 -1.4256 -1.4256 -1.3561 -1.3561 -1.3343 -1.3343 -1.1371 -1.1371 -1.0979 -1.0979 -0.9015 -0.9015 -0.8721 -0.8721 -0.7485 -0.7485 -0.7169 -0.7169 -0.4922 -0.4922 -0.4404 -0.4404 -0.3356 -0.3356 -0.2627 -0.2627 -0.1952 -0.1952 -0.1209 -0.1209 -0.0035 -0.0035 0.0113 0.0113 0.1475 0.1475 0.1775 0.1775 0.2388 0.2388 0.2725 0.2725 5.3355 5.3355 5.4622 5.4622 5.5030 5.5030 5.6316 5.6316 6.2674 6.2674 6.3299 6.3299 6.5311 6.5311 6.6103 6.6103 6.9604 6.9604 6.9775 6.9775 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 1.1207 ev ! total energy = -469.74190383 Ry Harris-Foulkes estimate = -469.74190383 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -144.02644283 Ry hartree contribution = 109.85879897 Ry xc contribution = -151.35083048 Ry ewald contribution = -284.22342949 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file HCCl3.save init_run : 5.88s CPU 6.02s WALL ( 1 calls) electrons : 210.88s CPU 213.42s WALL ( 1 calls) Called by init_run: wfcinit : 5.25s CPU 5.31s WALL ( 1 calls) potinit : 0.09s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 182.98s CPU 184.50s WALL ( 11 calls) sum_band : 26.01s CPU 26.59s WALL ( 11 calls) v_of_rho : 0.14s CPU 0.13s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.14s CPU 0.12s WALL ( 11 calls) newd : 1.67s CPU 2.11s WALL ( 11 calls) mix_rho : 0.09s CPU 0.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.39s WALL ( 506 calls) cegterg : 174.66s CPU 176.00s WALL ( 242 calls) Called by sum_band: sum_band:bec : 3.67s CPU 3.67s WALL ( 242 calls) addusdens : 0.55s CPU 0.88s WALL ( 11 calls) Called by *egterg: h_psi : 113.08s CPU 114.32s WALL ( 1067 calls) s_psi : 11.39s CPU 11.44s WALL ( 1067 calls) g_psi : 0.14s CPU 0.13s WALL ( 803 calls) cdiaghg : 37.62s CPU 37.66s WALL ( 1023 calls) cegterg:over : 6.64s CPU 6.70s WALL ( 803 calls) cegterg:upda : 4.45s CPU 4.54s WALL ( 803 calls) cegterg:last : 1.78s CPU 1.80s WALL ( 242 calls) cdiaghg:chol : 1.63s CPU 1.57s WALL ( 1023 calls) cdiaghg:inve : 1.19s CPU 1.23s WALL ( 1023 calls) cdiaghg:para : 2.77s CPU 2.81s WALL ( 2046 calls) Called by h_psi: h_psi:vloc : 91.96s CPU 93.17s WALL ( 1067 calls) h_psi:vnl : 20.97s CPU 20.96s WALL ( 1067 calls) add_vuspsi : 10.56s CPU 10.50s WALL ( 1067 calls) General routines calbec : 14.12s CPU 14.17s WALL ( 1309 calls) fft : 0.37s CPU 0.37s WALL ( 335 calls) ffts : 0.04s CPU 0.05s WALL ( 88 calls) fftw : 105.12s CPU 106.45s WALL ( 386268 calls) interpolate : 0.14s CPU 0.14s WALL ( 88 calls) Parallel routines fft_scatter : 69.69s CPU 70.31s WALL ( 386691 calls) PWSCF : 3m46.81s CPU 3m53.08s WALL This run was terminated on: 6:12:27 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=