Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 0: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 87 51 14 3625 1589 245 Max 88 52 15 3630 1621 249 Sum 3163 1849 535 130623 57765 8927 bravais-lattice index = 14 lattice parameter (alat) = 11.5617 a.u. unit-cell volume = 1326.4321 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.561722 celldm(2)= 0.919927 celldm(3)= 0.934343 celldm(4)= 0.054359 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 0.919927 0.000000 ) a(3) = ( 0.000000 0.050790 0.932962 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.087042 -0.059178 ) b(3) = ( 0.000000 0.000000 1.071855 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for 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 O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Cu 11.00 63.54600 Cu( 1.00) Cl 7.00 35.45300 Cl( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2679638), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5359275), wk = 0.0156250 k( 4) = ( 0.0000000 0.2717606 -0.0147946), wk = 0.0312500 k( 5) = ( 0.0000000 0.2717606 0.2531692), wk = 0.0312500 k( 6) = ( 0.0000000 0.2717606 -0.5507222), wk = 0.0312500 k( 7) = ( 0.0000000 0.2717606 -0.2827584), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5435211 0.0295892), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5435211 0.2975530), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5435211 -0.5063383), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0000000 0.2679638), wk = 0.0625000 k( 13) = ( 0.2500000 -0.0000000 -0.5359275), wk = 0.0312500 k( 14) = ( 0.2500000 0.2717606 -0.0147946), wk = 0.0625000 k( 15) = ( 0.2500000 0.2717606 0.2531692), wk = 0.0625000 k( 16) = ( 0.2500000 0.2717606 -0.5507222), wk = 0.0625000 k( 17) = ( 0.2500000 0.2717606 -0.2827584), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5435211 0.0295892), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5435211 0.2975530), wk = 0.0625000 k( 20) = ( 0.2500000 -0.5435211 -0.5063383), wk = 0.0312500 k( 21) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 22) = ( -0.5000000 0.0000000 0.2679638), wk = 0.0312500 k( 23) = ( -0.5000000 0.0000000 -0.5359275), wk = 0.0156250 k( 24) = ( -0.5000000 0.2717606 -0.0147946), wk = 0.0312500 k( 25) = ( -0.5000000 0.2717606 0.2531692), wk = 0.0312500 k( 26) = ( -0.5000000 0.2717606 -0.5507222), wk = 0.0312500 k( 27) = ( -0.5000000 0.2717606 -0.2827584), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5435211 0.0295892), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5435211 0.2975530), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5435211 -0.5063383), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0625000 k( 13) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 20) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 21) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 22) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 23) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 24) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 25) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 27) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 130623 G-vectors FFT dimensions: ( 72, 64, 64) Smooth grid: 57765 G-vectors FFT dimensions: ( 54, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 420, 120) NL pseudopotentials 0.96 Mb ( 210, 300) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3626) G-vector shells 0.03 Mb ( 3409) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.08 Mb ( 420, 480) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 1.10 Mb ( 300, 2, 120) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 99.99900, renormalised to 100.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 75.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 20.4 secs total energy = -756.70807042 Ry Harris-Foulkes estimate = -761.42397803 Ry estimated scf accuracy < 5.72112113 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-03, avg # of iterations = 3.5 total cpu time spent up to now is 38.5 secs total energy = -757.93007217 Ry Harris-Foulkes estimate = -768.15172358 Ry estimated scf accuracy < 28.40526459 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-03, avg # of iterations = 3.0 total cpu time spent up to now is 55.0 secs total energy = -760.70246498 Ry Harris-Foulkes estimate = -760.94854081 Ry estimated scf accuracy < 1.38023123 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 1.6 total cpu time spent up to now is 65.1 secs total energy = -760.65426636 Ry Harris-Foulkes estimate = -760.84583614 Ry estimated scf accuracy < 0.87701189 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-04, avg # of iterations = 1.0 total cpu time spent up to now is 74.8 secs total energy = -760.70795864 Ry Harris-Foulkes estimate = -760.78328132 Ry estimated scf accuracy < 0.43136724 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-04, avg # of iterations = 1.8 total cpu time spent up to now is 85.0 secs total energy = -760.73420745 Ry Harris-Foulkes estimate = -760.75324861 Ry estimated scf accuracy < 0.07327902 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-05, avg # of iterations = 5.5 total cpu time spent up to now is 100.9 secs total energy = -760.74994025 Ry Harris-Foulkes estimate = -760.75246339 Ry estimated scf accuracy < 0.01062383 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 2.9 total cpu time spent up to now is 112.1 secs total energy = -760.75102308 Ry Harris-Foulkes estimate = -760.75139585 Ry estimated scf accuracy < 0.00147250 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 4.7 total cpu time spent up to now is 128.3 secs total energy = -760.75125636 Ry Harris-Foulkes estimate = -760.75132533 Ry estimated scf accuracy < 0.00025290 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-07, avg # of iterations = 1.9 total cpu time spent up to now is 138.8 secs total energy = -760.75127147 Ry Harris-Foulkes estimate = -760.75128094 Ry estimated scf accuracy < 0.00002895 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-08, avg # of iterations = 3.0 total cpu time spent up to now is 155.7 secs total energy = -760.75128415 Ry Harris-Foulkes estimate = -760.75129275 Ry estimated scf accuracy < 0.00003550 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-08, avg # of iterations = 1.0 total cpu time spent up to now is 165.4 secs total energy = -760.75128614 Ry Harris-Foulkes estimate = -760.75128685 Ry estimated scf accuracy < 0.00000217 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-09, avg # of iterations = 3.0 total cpu time spent up to now is 181.8 secs total energy = -760.75128738 Ry Harris-Foulkes estimate = -760.75128755 Ry estimated scf accuracy < 0.00000084 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-10, avg # of iterations = 1.0 total cpu time spent up to now is 191.5 secs total energy = -760.75128739 Ry Harris-Foulkes estimate = -760.75128745 Ry estimated scf accuracy < 0.00000026 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 2.0 total cpu time spent up to now is 202.7 secs total energy = -760.75128740 Ry Harris-Foulkes estimate = -760.75128741 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-11, avg # of iterations = 2.2 total cpu time spent up to now is 213.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7235 PWs) bands (ev): -14.7510 -14.7510 -13.9979 -13.9979 -13.7199 -13.7199 -13.4991 -13.4991 -13.2544 -13.2544 -13.1730 -13.1730 -10.4050 -10.4050 -10.3583 -10.3583 -4.6231 -4.6231 -4.3643 -4.3643 -2.0504 -2.0504 -1.6839 -1.6839 -1.3387 -1.3387 -1.3156 -1.3156 -1.3077 -1.3077 -1.0160 -1.0160 -0.8226 -0.8226 -0.7029 -0.7029 -0.6460 -0.6460 -0.3002 -0.3002 0.1038 0.1038 0.2457 0.2457 0.4327 0.4327 0.6018 0.6018 0.7885 0.7885 0.9899 0.9899 1.0025 1.0025 1.0740 1.0740 1.1809 1.1809 1.1861 1.1861 1.2175 1.2175 1.2373 1.2373 1.3803 1.3803 1.5703 1.5703 1.7270 1.7270 1.9116 1.9116 1.9852 1.9852 2.0323 2.0323 2.1942 2.1942 2.3588 2.3588 2.3905 2.3905 2.4396 2.4396 2.5306 2.5306 2.5779 2.5779 2.8573 2.8573 2.9086 2.9086 3.0480 3.0480 3.5195 3.5195 3.9360 3.9360 4.0924 4.0924 4.4848 4.4848 4.6344 4.6344 4.6363 4.6363 4.7405 4.7405 7.3113 7.3113 7.7934 7.7934 10.7725 10.7725 10.9443 10.9443 11.3257 11.3257 11.4560 11.4560 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2680 ( 7215 PWs) bands (ev): -14.7399 -14.7399 -13.9964 -13.9964 -13.7224 -13.7224 -13.5002 -13.5002 -13.2516 -13.2516 -13.1804 -13.1804 -10.4237 -10.4237 -10.3620 -10.3620 -4.6446 -4.6446 -4.3267 -4.3267 -1.9821 -1.9821 -1.6809 -1.6809 -1.3936 -1.3936 -1.3560 -1.3560 -1.1542 -1.1542 -1.0050 -1.0050 -0.9152 -0.9152 -0.8131 -0.8131 -0.6152 -0.6152 -0.1258 -0.1258 0.0101 0.0101 0.0601 0.0601 0.4688 0.4688 0.6195 0.6195 0.7639 0.7639 1.0027 1.0027 1.0163 1.0163 1.1181 1.1181 1.1660 1.1660 1.1821 1.1821 1.3178 1.3178 1.3740 1.3740 1.4327 1.4327 1.5837 1.5837 1.7292 1.7292 1.7750 1.7750 1.8976 1.8976 2.0259 2.0259 2.1972 2.1972 2.2899 2.2899 2.3306 2.3306 2.4198 2.4198 2.4459 2.4459 2.4983 2.4983 2.7524 2.7524 3.0241 3.0241 3.3085 3.3085 3.4159 3.4159 4.1156 4.1156 4.1769 4.1769 4.4511 4.4511 4.5138 4.5138 4.7298 4.7298 4.8127 4.8127 7.3261 7.3261 7.8752 7.8752 10.3450 10.3450 10.9928 10.9928 11.3470 11.3470 11.5566 11.5566 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 0.9967 0.9967 0.7686 0.7686 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5359 ( 7226 PWs) bands (ev): -14.7286 -14.7286 -13.9949 -13.9949 -13.7250 -13.7250 -13.5013 -13.5013 -13.2480 -13.2480 -13.1888 -13.1888 -10.4373 -10.4373 -10.3706 -10.3706 -4.6609 -4.6609 -4.2950 -4.2950 -1.9118 -1.9118 -1.6773 -1.6773 -1.4151 -1.4151 -1.3925 -1.3925 -1.1121 -1.1121 -0.9965 -0.9965 -0.9260 -0.9260 -0.8039 -0.8039 -0.6158 -0.6158 -0.2204 -0.2204 -0.0537 -0.0537 0.1724 0.1724 0.4724 0.4724 0.6135 0.6135 0.8266 0.8266 0.9687 0.9687 1.0270 1.0270 1.0453 1.0453 1.1659 1.1659 1.1762 1.1762 1.2808 1.2808 1.4042 1.4042 1.4423 1.4423 1.5914 1.5914 1.7296 1.7296 1.7374 1.7374 1.9462 1.9462 2.0078 2.0078 2.1666 2.1666 2.2643 2.2643 2.2708 2.2708 2.3189 2.3189 2.4222 2.4222 2.4953 2.4953 3.0303 3.0303 3.0332 3.0332 3.1479 3.1479 3.4861 3.4861 4.1552 4.1552 4.3625 4.3625 4.4091 4.4091 4.5620 4.5620 4.7233 4.7233 4.7852 4.7852 7.6495 7.6495 7.6730 7.6730 9.9536 9.9536 11.1909 11.1909 11.3777 11.3777 11.5564 11.5564 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 0.9425 0.9425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2718-0.0148 ( 7215 PWs) bands (ev): -14.6735 -14.6735 -13.9630 -13.9630 -13.8504 -13.8504 -13.5375 -13.5375 -13.2416 -13.2416 -13.1478 -13.1478 -10.4069 -10.4069 -10.3586 -10.3586 -4.7087 -4.7087 -4.2505 -4.2505 -1.8721 -1.8721 -1.8554 -1.8554 -1.5213 -1.5213 -1.4338 -1.4338 -1.2249 -1.2249 -0.9180 -0.9180 -0.7490 -0.7490 -0.5123 -0.5123 -0.3726 -0.3726 -0.2383 -0.2383 0.0526 0.0526 0.1862 0.1862 0.4681 0.4681 0.4871 0.4871 0.7220 0.7220 0.7758 0.7758 0.8327 0.8327 1.0751 1.0751 1.1223 1.1223 1.1969 1.1969 1.3148 1.3148 1.3530 1.3530 1.4147 1.4147 1.5605 1.5605 1.7700 1.7700 1.8711 1.8711 1.9433 1.9433 1.9624 1.9624 2.0030 2.0030 2.1481 2.1481 2.2116 2.2116 2.3064 2.3064 2.5655 2.5655 2.7952 2.7952 2.9927 2.9927 3.0780 3.0780 3.2367 3.2367 3.4643 3.4643 3.8836 3.8836 4.1378 4.1378 4.3229 4.3229 4.5396 4.5396 4.7808 4.7808 5.2019 5.2019 7.3816 7.3816 7.8933 7.8933 10.5908 10.5908 10.7613 10.7613 10.8406 10.8406 11.2159 11.2159 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 0.9833 0.9833 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2718 0.2532 ( 7216 PWs) bands (ev): -14.6654 -14.6654 -13.9617 -13.9617 -13.8437 -13.8437 -13.5383 -13.5383 -13.2477 -13.2477 -13.1518 -13.1518 -10.4261 -10.4261 -10.3632 -10.3632 -4.6963 -4.6963 -4.2673 -4.2673 -1.8896 -1.8896 -1.7773 -1.7773 -1.4717 -1.4717 -1.4420 -1.4420 -1.2304 -1.2304 -0.9027 -0.9027 -0.8065 -0.8065 -0.4807 -0.4807 -0.3767 -0.3767 -0.1148 -0.1148 0.0066 0.0066 0.1300 0.1300 0.3864 0.3864 0.4918 0.4918 0.6059 0.6059 0.7602 0.7602 0.7979 0.7979 1.0518 1.0518 1.0840 1.0840 1.2533 1.2533 1.3387 1.3387 1.4046 1.4046 1.4663 1.4663 1.5878 1.5878 1.8197 1.8197 1.8718 1.8718 1.9332 1.9332 2.0116 2.0116 2.0300 2.0300 2.0908 2.0908 2.2165 2.2165 2.3059 2.3059 2.4788 2.4788 2.6333 2.6333 3.1051 3.1051 3.1865 3.1865 3.3665 3.3665 3.5259 3.5259 3.9415 3.9415 4.0404 4.0404 4.1418 4.1418 4.5360 4.5360 4.7881 4.7881 5.2586 5.2586 7.5176 7.5176 7.8941 7.8941 10.1445 10.1445 10.9741 10.9741 11.3130 11.3130 11.3484 11.3484 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 0.9777 0.9777 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2718-0.5507 ( 7248 PWs) bands (ev): -14.6552 -14.6552 -13.9604 -13.9604 -13.8434 -13.8434 -13.5392 -13.5392 -13.2450 -13.2450 -13.1599 -13.1599 -10.4329 -10.4329 -10.3803 -10.3803 -4.7102 -4.7102 -4.2289 -4.2289 -1.9057 -1.9057 -1.7605 -1.7605 -1.6235 -1.6235 -1.4417 -1.4417 -1.1319 -1.1319 -0.9116 -0.9116 -0.7173 -0.7173 -0.3762 -0.3762 -0.3540 -0.3540 -0.3064 -0.3064 -0.1158 -0.1158 0.0382 0.0382 0.4146 0.4146 0.6071 0.6071 0.7533 0.7533 0.8293 0.8293 0.9037 0.9037 0.9719 0.9719 1.0741 1.0741 1.2886 1.2886 1.3689 1.3689 1.4088 1.4088 1.5134 1.5134 1.6645 1.6645 1.7622 1.7622 1.8643 1.8643 1.9018 1.9018 2.0118 2.0118 2.0875 2.0875 2.1643 2.1643 2.2141 2.2141 2.2974 2.2974 2.3800 2.3800 2.5214 2.5214 2.9463 2.9463 3.1595 3.1595 3.2691 3.2691 3.3398 3.3398 4.0608 4.0608 4.0869 4.0869 4.4432 4.4432 4.5275 4.5275 4.7615 4.7615 5.2000 5.2000 7.6632 7.6632 7.7956 7.7956 10.0162 10.0162 10.7360 10.7360 11.3153 11.3153 11.3441 11.3441 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 0.9999 0.9999 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2718-0.2828 ( 7216 PWs) bands (ev): -14.6635 -14.6635 -13.9617 -13.9617 -13.8501 -13.8501 -13.5384 -13.5384 -13.2390 -13.2390 -13.1558 -13.1558 -10.4147 -10.4147 -10.3749 -10.3749 -4.7212 -4.7212 -4.2125 -4.2125 -1.8875 -1.8875 -1.8623 -1.8623 -1.4922 -1.4922 -1.4275 -1.4275 -1.3660 -1.3660 -0.9269 -0.9269 -0.6454 -0.6454 -0.4624 -0.4624 -0.3572 -0.3572 -0.1913 -0.1913 -0.0736 -0.0736 0.0095 0.0095 0.4964 0.4964 0.6248 0.6248 0.7574 0.7574 0.8306 0.8306 0.9463 0.9463 1.0512 1.0512 1.1764 1.1764 1.2311 1.2311 1.3320 1.3320 1.3781 1.3781 1.3880 1.3880 1.5113 1.5113 1.8359 1.8359 1.8794 1.8794 1.9437 1.9437 1.9985 1.9985 2.0553 2.0553 2.1677 2.1677 2.2977 2.2977 2.3373 2.3373 2.4373 2.4373 2.4973 2.4973 2.9268 2.9268 3.0733 3.0733 3.1944 3.1944 3.2604 3.2604 3.9811 3.9811 4.1622 4.1622 4.5186 4.5186 4.5974 4.5974 4.7521 4.7521 5.1473 5.1473 7.5334 7.5334 7.8013 7.8013 10.4348 10.4348 10.5556 10.5556 10.8572 10.8572 11.3725 11.3725 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 0.9070 0.9070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5435 0.0296 ( 7244 PWs) bands (ev): -14.5687 -14.5687 -14.0005 -14.0005 -13.9204 -13.9204 -13.5838 -13.5838 -13.2250 -13.2250 -13.1344 -13.1344 -10.4088 -10.4088 -10.3587 -10.3587 -4.7746 -4.7746 -4.1541 -4.1541 -2.0259 -2.0259 -1.6470 -1.6470 -1.5611 -1.5611 -1.4283 -1.4283 -1.2909 -1.2909 -0.8218 -0.8218 -0.7120 -0.7120 -0.2552 -0.2552 -0.1915 -0.1915 -0.1856 -0.1856 0.0629 0.0629 0.0858 0.0858 0.1698 0.1698 0.3649 0.3649 0.6300 0.6300 0.6961 0.6961 0.8147 0.8147 1.1109 1.1109 1.1906 1.1906 1.3118 1.3118 1.3469 1.3469 1.3845 1.3845 1.4507 1.4507 1.5179 1.5179 1.5676 1.5676 1.7084 1.7084 1.7531 1.7531 1.8535 1.8535 1.9564 1.9564 2.2523 2.2523 2.3084 2.3084 2.3654 2.3654 2.5316 2.5316 2.7800 2.7800 3.1556 3.1556 3.1988 3.1988 3.2725 3.2725 3.4674 3.4674 3.6912 3.6912 4.1767 4.1767 4.3931 4.3931 4.4840 4.4840 4.9352 4.9352 5.4045 5.4045 7.7589 7.7589 7.7813 7.7813 10.3889 10.3889 10.4869 10.4869 10.5697 10.5697 11.2382 11.2382 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 0.7712 0.7712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5435 0.2976 ( 7225 PWs) bands (ev): -14.5631 -14.5631 -13.9908 -13.9908 -13.9193 -13.9193 -13.5843 -13.5843 -13.2272 -13.2272 -13.1414 -13.1414 -10.4172 -10.4172 -10.3759 -10.3759 -4.7643 -4.7643 -4.1615 -4.1615 -2.0470 -2.0470 -1.6989 -1.6989 -1.5064 -1.5064 -1.4329 -1.4329 -1.3086 -1.3086 -0.8149 -0.8149 -0.5658 -0.5658 -0.3937 -0.3937 -0.2678 -0.2678 -0.1651 -0.1651 -0.0277 -0.0277 0.0805 0.0805 0.2932 0.2932 0.5716 0.5716 0.6603 0.6603 0.6934 0.6934 0.7538 0.7538 1.0497 1.0497 1.1136 1.1136 1.2883 1.2883 1.3197 1.3197 1.4996 1.4996 1.5110 1.5110 1.5751 1.5751 1.6024 1.6024 1.7750 1.7750 1.8460 1.8460 1.9236 1.9236 1.9794 1.9794 2.2597 2.2597 2.2932 2.2932 2.3127 2.3127 2.4286 2.4286 2.7088 2.7088 2.9574 2.9574 3.2292 3.2292 3.2745 3.2745 3.4189 3.4189 3.7085 3.7085 4.1019 4.1019 4.4246 4.4246 4.4839 4.4839 4.9310 4.9310 5.4339 5.4339 7.7513 7.7513 7.8329 7.8329 10.2004 10.2004 10.5150 10.5150 10.8409 10.8409 11.2980 11.2980 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5435-0.5063 ( 7218 PWs) bands (ev): -14.5574 -14.5574 -13.9811 -13.9811 -13.9182 -13.9182 -13.5848 -13.5848 -13.2290 -13.2290 -13.1490 -13.1490 -10.4255 -10.4255 -10.3929 -10.3929 -4.7540 -4.7540 -4.1692 -4.1692 -2.0677 -2.0677 -1.7609 -1.7609 -1.5593 -1.5593 -1.4277 -1.4277 -1.0526 -1.0526 -0.8069 -0.8069 -0.7080 -0.7080 -0.4004 -0.4004 -0.3355 -0.3355 -0.1666 -0.1666 -0.0574 -0.0574 0.0801 0.0801 0.4761 0.4761 0.5260 0.5260 0.6527 0.6527 0.6800 0.6800 0.7233 0.7233 1.0971 1.0971 1.2362 1.2362 1.2919 1.2919 1.3665 1.3665 1.4947 1.4947 1.5746 1.5746 1.6632 1.6632 1.7326 1.7326 1.7663 1.7663 1.8300 1.8300 1.8994 1.8994 1.9901 1.9901 2.2773 2.2773 2.2883 2.2883 2.3059 2.3059 2.3837 2.3837 2.5758 2.5758 2.7330 2.7330 3.0548 3.0548 3.3135 3.3135 3.4064 3.4064 3.9115 3.9115 4.0469 4.0469 4.3890 4.3890 4.4747 4.4747 4.9276 4.9276 5.4801 5.4801 7.7508 7.7508 7.7783 7.7783 10.4816 10.4816 10.6309 10.6309 10.6360 10.6360 10.8965 10.8965 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 7215 PWs) bands (ev): -14.6608 -14.6608 -14.1420 -14.1420 -13.6823 -13.6823 -13.5352 -13.5352 -13.2238 -13.2238 -13.1620 -13.1620 -10.3998 -10.3998 -10.3668 -10.3668 -4.5438 -4.5438 -4.3674 -4.3674 -1.9289 -1.9289 -1.7368 -1.7368 -1.5077 -1.5077 -1.3365 -1.3365 -1.2188 -1.2188 -1.0155 -1.0155 -0.7830 -0.7830 -0.6286 -0.6286 -0.5321 -0.5321 -0.3585 -0.3585 0.0085 0.0085 0.3428 0.3428 0.3731 0.3731 0.4641 0.4641 0.6043 0.6043 0.8186 0.8186 0.8573 0.8573 0.9851 0.9851 1.1499 1.1499 1.1767 1.1767 1.3409 1.3409 1.4228 1.4228 1.5538 1.5538 1.6019 1.6019 1.7375 1.7375 1.9155 1.9155 1.9985 1.9985 2.0301 2.0301 2.2697 2.2697 2.3086 2.3086 2.3978 2.3978 2.4574 2.4574 2.6048 2.6048 2.6794 2.6794 2.7824 2.7824 3.0228 3.0228 3.1380 3.1380 3.3840 3.3840 3.8072 3.8072 3.9532 3.9532 4.2539 4.2539 4.5428 4.5428 4.7809 4.7809 4.9659 4.9659 7.3984 7.3984 7.7638 7.7638 10.7747 10.7747 10.8545 10.8545 11.5323 11.5323 11.6321 11.6321 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 0.0114 0.0114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.2680 ( 7223 PWs) bands (ev): -14.6508 -14.6508 -14.1387 -14.1387 -13.6841 -13.6841 -13.5362 -13.5362 -13.2225 -13.2225 -13.1682 -13.1682 -10.4182 -10.4182 -10.3745 -10.3745 -4.5537 -4.5537 -4.3340 -4.3340 -1.8663 -1.8663 -1.7468 -1.7468 -1.5879 -1.5879 -1.2392 -1.2392 -1.1498 -1.1498 -0.9980 -0.9980 -0.7840 -0.7840 -0.7634 -0.7634 -0.5058 -0.5058 -0.2701 -0.2701 -0.0617 -0.0617 0.1321 0.1321 0.3578 0.3578 0.4655 0.4655 0.6769 0.6769 0.8007 0.8007 0.9096 0.9096 1.0021 1.0021 1.1222 1.1222 1.2410 1.2410 1.3445 1.3445 1.4091 1.4091 1.5907 1.5907 1.6251 1.6251 1.7270 1.7270 1.8196 1.8196 1.9277 1.9277 2.0012 2.0012 2.2559 2.2559 2.3368 2.3368 2.3829 2.3829 2.4361 2.4361 2.4974 2.4974 2.7231 2.7231 2.8398 2.8398 3.0575 3.0575 3.2651 3.2651 3.3534 3.3534 3.8435 3.8435 4.0338 4.0338 4.3192 4.3192 4.5181 4.5181 4.7713 4.7713 5.0233 5.0233 7.4499 7.4499 7.8280 7.8280 10.3171 10.3171 10.7639 10.7639 11.5392 11.5392 11.6935 11.6935 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.5359 ( 7236 PWs) bands (ev): -14.6406 -14.6406 -14.1354 -14.1354 -13.6860 -13.6860 -13.5372 -13.5372 -13.2208 -13.2208 -13.1750 -13.1750 -10.4329 -10.4329 -10.3856 -10.3856 -4.5597 -4.5597 -4.3046 -4.3046 -1.8068 -1.8068 -1.7622 -1.7622 -1.6382 -1.6382 -1.2432 -1.2432 -0.9837 -0.9837 -0.9612 -0.9612 -0.8552 -0.8552 -0.7559 -0.7559 -0.4906 -0.4906 -0.2960 -0.2960 -0.1257 -0.1257 0.0365 0.0365 0.4422 0.4422 0.4731 0.4731 0.5846 0.5846 0.7483 0.7483 0.8532 0.8532 1.0533 1.0533 1.1415 1.1415 1.2468 1.2468 1.3609 1.3609 1.3949 1.3949 1.5909 1.5909 1.6257 1.6257 1.6708 1.6708 1.8082 1.8082 1.9197 1.9197 2.0220 2.0220 2.2289 2.2289 2.3269 2.3269 2.3813 2.3813 2.4455 2.4455 2.4626 2.4626 2.7072 2.7072 2.9854 2.9854 3.0278 3.0278 3.2070 3.2070 3.4240 3.4240 3.9892 3.9892 4.0573 4.0573 4.3655 4.3655 4.4998 4.4998 4.7912 4.7912 5.0444 5.0444 7.6898 7.6898 7.6947 7.6947 9.9151 9.9151 10.6364 10.6364 11.5686 11.5686 11.7386 11.7386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2718-0.0148 ( 7212 PWs) bands (ev): -14.5871 -14.5871 -14.0969 -14.0969 -13.8032 -13.8032 -13.5892 -13.5892 -13.2080 -13.2080 -13.1420 -13.1420 -10.4017 -10.4017 -10.3678 -10.3678 -4.6004 -4.6004 -4.2816 -4.2816 -1.9069 -1.9069 -1.6922 -1.6922 -1.6074 -1.6074 -1.4049 -1.4049 -1.1256 -1.1256 -0.9384 -0.9384 -0.7057 -0.7057 -0.6046 -0.6046 -0.4483 -0.4483 -0.2674 -0.2674 -0.0011 -0.0011 0.1583 0.1583 0.2475 0.2475 0.4893 0.4893 0.7192 0.7192 0.8228 0.8228 0.8523 0.8523 0.9180 0.9180 0.9593 0.9593 1.1809 1.1809 1.3015 1.3015 1.5122 1.5122 1.5467 1.5467 1.6973 1.6973 1.7805 1.7805 1.8429 1.8429 1.9545 1.9545 1.9971 1.9971 2.0777 2.0777 2.2330 2.2330 2.2756 2.2756 2.4822 2.4822 2.5499 2.5499 2.7656 2.7656 2.9351 2.9351 3.1327 3.1327 3.2549 3.2549 3.3892 3.3892 3.6685 3.6685 3.8145 3.8145 4.4247 4.4247 4.5026 4.5026 4.8352 4.8352 5.2662 5.2662 7.4988 7.4988 7.8539 7.8539 10.5987 10.5987 10.7444 10.7444 11.1718 11.1718 11.5210 11.5210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2718 0.2532 ( 7214 PWs) bands (ev): -14.5796 -14.5796 -14.0942 -14.0942 -13.7976 -13.7976 -13.5889 -13.5889 -13.2131 -13.2131 -13.1462 -13.1462 -10.4204 -10.4204 -10.3760 -10.3760 -4.5893 -4.5893 -4.2904 -4.2904 -1.9001 -1.9001 -1.6885 -1.6885 -1.5947 -1.5947 -1.3062 -1.3062 -1.1263 -1.1263 -0.9023 -0.9023 -0.7464 -0.7464 -0.6397 -0.6397 -0.4076 -0.4076 -0.2233 -0.2233 -0.1002 -0.1002 0.1822 0.1822 0.3484 0.3484 0.4183 0.4183 0.5955 0.5955 0.6950 0.6950 0.8791 0.8791 0.9269 0.9269 1.0537 1.0537 1.1426 1.1426 1.2090 1.2090 1.5045 1.5045 1.5838 1.5838 1.6852 1.6852 1.7652 1.7652 1.9075 1.9075 1.9690 1.9690 2.0176 2.0176 2.0963 2.0963 2.2084 2.2084 2.2890 2.2890 2.4066 2.4066 2.4753 2.4753 2.7657 2.7657 3.0223 3.0223 3.2034 3.2034 3.3362 3.3362 3.4486 3.4486 3.7619 3.7619 3.8098 3.8098 4.3982 4.3982 4.4729 4.4729 4.7617 4.7617 5.2729 5.2729 7.6226 7.6226 7.8747 7.8747 10.1660 10.1660 10.8600 10.8600 11.1496 11.1496 11.4861 11.4861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2718-0.5507 ( 7232 PWs) bands (ev): -14.5705 -14.5705 -14.0914 -14.0914 -13.7973 -13.7973 -13.5898 -13.5898 -13.2114 -13.2114 -13.1520 -13.1520 -10.4310 -10.4310 -10.3935 -10.3935 -4.5941 -4.5941 -4.2579 -4.2579 -1.8755 -1.8755 -1.6713 -1.6713 -1.6359 -1.6359 -1.4732 -1.4732 -1.0092 -1.0092 -0.8641 -0.8641 -0.7069 -0.7069 -0.6181 -0.6181 -0.4285 -0.4285 -0.2832 -0.2832 -0.1923 -0.1923 0.1613 0.1613 0.3738 0.3738 0.4576 0.4576 0.6423 0.6423 0.7985 0.7985 0.8715 0.8715 1.0270 1.0270 1.0851 1.0851 1.1314 1.1314 1.2329 1.2329 1.4764 1.4764 1.6152 1.6152 1.6936 1.6936 1.7584 1.7584 1.9114 1.9114 1.9718 1.9718 1.9934 1.9934 2.0954 2.0954 2.1957 2.1957 2.2955 2.2955 2.3566 2.3566 2.4788 2.4788 2.7313 2.7313 2.9360 2.9360 3.1050 3.1050 3.2640 3.2640 3.2944 3.2944 3.8512 3.8512 3.9566 3.9566 4.4180 4.4180 4.5538 4.5538 4.8190 4.8190 5.2662 5.2662 7.6971 7.6971 7.7807 7.7807 10.0718 10.0718 10.5811 10.5811 11.2290 11.2290 11.4499 11.4499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2718-0.2828 ( 7216 PWs) bands (ev): -14.5780 -14.5780 -14.0941 -14.0941 -13.8029 -13.8029 -13.5901 -13.5901 -13.2064 -13.2064 -13.1477 -13.1477 -10.4131 -10.4131 -10.3846 -10.3846 -4.6042 -4.6042 -4.2497 -4.2497 -1.8633 -1.8633 -1.7358 -1.7358 -1.5952 -1.5952 -1.4366 -1.4366 -1.2650 -1.2650 -0.8506 -0.8506 -0.6455 -0.6455 -0.5841 -0.5841 -0.4320 -0.4320 -0.3075 -0.3075 -0.0836 -0.0836 0.1331 0.1331 0.2846 0.2846 0.5089 0.5089 0.7042 0.7042 0.7832 0.7832 0.9468 0.9468 1.0389 1.0389 1.1106 1.1106 1.1745 1.1745 1.2548 1.2548 1.5139 1.5139 1.5466 1.5466 1.6921 1.6921 1.7986 1.7986 1.8547 1.8547 1.9503 1.9503 2.0105 2.0105 2.0734 2.0734 2.1895 2.1895 2.2943 2.2943 2.4418 2.4418 2.5721 2.5721 2.7636 2.7636 2.8647 2.8647 3.0087 3.0087 3.1736 3.1736 3.2124 3.2124 3.7425 3.7425 3.9375 3.9375 4.4448 4.4448 4.5689 4.5689 4.9027 4.9027 5.2475 5.2475 7.5872 7.5872 7.7884 7.7884 10.4653 10.4653 10.5681 10.5681 11.0757 11.0757 11.5941 11.5941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5435 0.0296 ( 7214 PWs) bands (ev): -14.4877 -14.4877 -14.0431 -14.0431 -13.9385 -13.9385 -13.6556 -13.6556 -13.1924 -13.1924 -13.1294 -13.1294 -10.4035 -10.4035 -10.3686 -10.3686 -4.6436 -4.6436 -4.2096 -4.2096 -1.9839 -1.9839 -1.7238 -1.7238 -1.4130 -1.4130 -1.3647 -1.3647 -1.1910 -1.1910 -0.8819 -0.8819 -0.6799 -0.6799 -0.4160 -0.4160 -0.3972 -0.3972 -0.2902 -0.2902 -0.1001 -0.1001 0.0854 0.0854 0.3270 0.3270 0.4055 0.4055 0.5174 0.5174 0.6190 0.6190 0.8294 0.8294 0.9895 0.9895 1.0666 1.0666 1.2850 1.2850 1.3495 1.3495 1.4332 1.4332 1.5310 1.5310 1.6728 1.6728 1.7137 1.7137 1.8418 1.8418 1.8721 1.8721 1.9319 1.9319 1.9894 1.9894 2.2061 2.2061 2.3921 2.3921 2.4842 2.4842 2.5330 2.5330 2.8263 2.8263 3.0017 3.0017 3.1813 3.1813 3.3354 3.3354 3.3894 3.3894 3.6094 3.6094 3.7775 3.7775 4.3243 4.3243 4.4947 4.4947 5.0497 5.0497 5.4356 5.4356 7.7978 7.7978 7.8167 7.8167 10.3942 10.3942 10.6310 10.6310 10.8774 10.8774 11.2715 11.2715 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5435 0.2976 ( 7212 PWs) bands (ev): -14.4826 -14.4826 -14.0407 -14.0407 -13.9308 -13.9308 -13.6548 -13.6548 -13.1945 -13.1945 -13.1346 -13.1346 -10.4153 -10.4153 -10.3861 -10.3861 -4.6339 -4.6339 -4.2130 -4.2130 -1.9758 -1.9758 -1.6704 -1.6704 -1.5619 -1.5619 -1.3645 -1.3645 -1.1959 -1.1959 -0.7712 -0.7712 -0.6355 -0.6355 -0.4412 -0.4412 -0.4119 -0.4119 -0.3316 -0.3316 -0.1447 -0.1447 0.1607 0.1607 0.3041 0.3041 0.4215 0.4215 0.5988 0.5988 0.7372 0.7372 0.7947 0.7947 0.9794 0.9794 1.0282 1.0282 1.2622 1.2622 1.3956 1.3956 1.4655 1.4655 1.5696 1.5696 1.6383 1.6383 1.7084 1.7084 1.8113 1.8113 1.8690 1.8690 1.9710 1.9710 2.1568 2.1568 2.1973 2.1973 2.3098 2.3098 2.4577 2.4577 2.5083 2.5083 2.7725 2.7725 2.9575 2.9575 3.1517 3.1517 3.2669 3.2669 3.3274 3.3274 3.5475 3.5475 3.8793 3.8793 4.3721 4.3721 4.5151 4.5151 5.0128 5.0128 5.4420 5.4420 7.7848 7.7848 7.8298 7.8298 10.3223 10.3223 10.7262 10.7262 10.8048 10.8048 11.2864 11.2864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5435-0.5063 ( 7192 PWs) bands (ev): -14.4775 -14.4775 -14.0383 -14.0383 -13.9230 -13.9230 -13.6541 -13.6541 -13.1963 -13.1963 -13.1403 -13.1403 -10.4270 -10.4270 -10.4034 -10.4034 -4.6242 -4.6242 -4.2165 -4.2165 -1.9579 -1.9579 -1.7267 -1.7267 -1.5329 -1.5329 -1.4712 -1.4712 -1.0455 -1.0455 -0.7460 -0.7460 -0.7056 -0.7056 -0.4297 -0.4297 -0.3945 -0.3945 -0.3764 -0.3764 -0.1940 -0.1940 0.1815 0.1815 0.4207 0.4207 0.4826 0.4826 0.6373 0.6373 0.6479 0.6479 0.7627 0.7627 0.9972 0.9972 1.1418 1.1418 1.3718 1.3718 1.4190 1.4190 1.4718 1.4718 1.5768 1.5768 1.6211 1.6211 1.6479 1.6479 1.8469 1.8469 1.9293 1.9293 1.9996 1.9996 2.0902 2.0902 2.1971 2.1971 2.3105 2.3105 2.3888 2.3888 2.5539 2.5539 2.6606 2.6606 2.7774 2.7774 3.0101 3.0101 3.2265 3.2265 3.3180 3.3180 3.7952 3.7952 3.8690 3.8690 4.4121 4.4121 4.5236 4.5236 4.9694 4.9694 5.4672 5.4672 7.7665 7.7665 7.7719 7.7719 10.4990 10.4990 10.6047 10.6047 10.7865 10.7865 11.0759 11.0759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 7194 PWs) bands (ev): -14.4235 -14.4235 -14.4235 -14.4235 -13.6100 -13.6100 -13.6100 -13.6100 -13.1750 -13.1750 -13.1750 -13.1750 -10.3851 -10.3851 -10.3851 -10.3851 -4.4162 -4.4162 -4.4162 -4.4162 -1.7189 -1.7189 -1.7189 -1.7189 -1.6006 -1.6006 -1.6006 -1.6006 -1.1155 -1.1155 -1.1155 -1.1155 -0.5081 -0.5081 -0.5081 -0.5081 -0.4036 -0.4036 -0.4036 -0.4036 -0.0151 -0.0151 -0.0151 -0.0151 0.2338 0.2338 0.2338 0.2338 0.6917 0.6917 0.6917 0.6917 0.9493 0.9493 0.9493 0.9493 1.1567 1.1567 1.1567 1.1567 1.4467 1.4467 1.4467 1.4467 1.5902 1.5902 1.5902 1.5902 1.8881 1.8881 1.8881 1.8881 1.9282 1.9282 1.9282 1.9282 2.3181 2.3181 2.3181 2.3181 2.5270 2.5270 2.5270 2.5270 2.7606 2.7606 2.7606 2.7606 2.9152 2.9152 2.9152 2.9152 3.2290 3.2290 3.2290 3.2290 3.6803 3.6803 3.6803 3.6803 4.3095 4.3095 4.3095 4.3095 5.0001 5.0001 5.0001 5.0001 7.6133 7.6133 7.6133 7.6133 10.8110 10.8110 10.8110 10.8110 11.5288 11.5288 11.5288 11.5288 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 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2680 ( 7238 PWs) bands (ev): -14.4164 -14.4164 -14.4164 -14.4164 -13.6112 -13.6112 -13.6111 -13.6111 -13.1775 -13.1775 -13.1775 -13.1775 -10.3999 -10.3999 -10.3999 -10.3999 -4.4003 -4.4003 -4.4000 -4.4000 -1.8032 -1.8032 -1.8025 -1.8025 -1.4751 -1.4751 -1.4726 -1.4726 -1.0461 -1.0461 -1.0438 -1.0438 -0.5186 -0.5186 -0.5165 -0.5165 -0.4658 -0.4658 -0.4647 -0.4647 -0.0815 -0.0815 -0.0684 -0.0684 0.2099 0.2099 0.2310 0.2310 0.6627 0.6627 0.6877 0.6877 0.9528 0.9528 0.9546 0.9546 1.1321 1.1321 1.1597 1.1597 1.3926 1.3926 1.4337 1.4337 1.5781 1.5781 1.6094 1.6094 1.8275 1.8275 1.8394 1.8394 1.9305 1.9305 1.9350 1.9350 2.4048 2.4048 2.4184 2.4184 2.4932 2.4932 2.5113 2.5113 2.6958 2.6958 2.7223 2.7223 3.0257 3.0257 3.0352 3.0352 3.1976 3.1976 3.2090 3.2090 3.7300 3.7300 3.7396 3.7396 4.3348 4.3348 4.3351 4.3351 5.0266 5.0266 5.0283 5.0283 7.6744 7.6744 7.6804 7.6804 10.4253 10.4253 10.4257 10.4257 11.6447 11.6447 11.6482 11.6482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.5359 ( 7224 PWs) bands (ev): -14.4092 -14.4092 -14.4092 -14.4092 -13.6124 -13.6124 -13.6124 -13.6124 -13.1800 -13.1800 -13.1800 -13.1800 -10.4146 -10.4146 -10.4146 -10.4146 -4.3839 -4.3839 -4.3839 -4.3839 -1.8518 -1.8518 -1.8518 -1.8518 -1.4192 -1.4192 -1.4192 -1.4192 -0.8353 -0.8353 -0.8353 -0.8353 -0.6505 -0.6505 -0.6505 -0.6505 -0.4601 -0.4601 -0.4601 -0.4601 -0.1720 -0.1720 -0.1720 -0.1720 0.1998 0.1998 0.1998 0.1998 0.6436 0.6436 0.6436 0.6436 0.9603 0.9603 0.9603 0.9603 1.1173 1.1173 1.1173 1.1173 1.3830 1.3830 1.3830 1.3830 1.5838 1.5838 1.5838 1.5838 1.8887 1.8887 1.8887 1.8887 1.9175 1.9175 1.9175 1.9175 2.4423 2.4423 2.4423 2.4423 2.5523 2.5523 2.5523 2.5523 2.6547 2.6547 2.6547 2.6547 2.9317 2.9317 2.9317 2.9317 3.3209 3.3209 3.3209 3.3209 3.8197 3.8197 3.8197 3.8197 4.3479 4.3479 4.3479 4.3479 5.0664 5.0664 5.0664 5.0664 7.7208 7.7208 7.7208 7.7208 10.0799 10.0799 10.0799 10.0799 11.7479 11.7479 11.7479 11.7479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2718-0.0148 ( 7222 PWs) bands (ev): -14.3613 -14.3613 -14.3607 -14.3607 -13.7007 -13.7007 -13.6999 -13.6999 -13.1582 -13.1582 -13.1581 -13.1581 -10.3868 -10.3868 -10.3868 -10.3868 -4.4006 -4.4006 -4.4004 -4.4004 -1.8164 -1.8164 -1.8150 -1.8150 -1.4639 -1.4639 -1.4621 -1.4621 -0.9826 -0.9826 -0.9798 -0.9798 -0.5804 -0.5804 -0.5711 -0.5711 -0.4114 -0.4114 -0.4113 -0.4113 -0.1656 -0.1656 -0.1601 -0.1601 0.2495 0.2495 0.2542 0.2542 0.7636 0.7636 0.7948 0.7948 0.9365 0.9365 0.9380 0.9380 1.1061 1.1061 1.1209 1.1209 1.3332 1.3332 1.3524 1.3524 1.6874 1.6874 1.7003 1.7003 1.8528 1.8528 1.8640 1.8640 1.9930 1.9930 2.0182 2.0182 2.1675 2.1675 2.1811 2.1811 2.6010 2.6010 2.6106 2.6106 2.7006 2.7006 2.7202 2.7202 2.9449 2.9449 2.9615 2.9615 3.2503 3.2503 3.2578 3.2578 3.5139 3.5139 3.5186 3.5186 4.4160 4.4160 4.4303 4.4303 5.1296 5.1296 5.1350 5.1350 7.7154 7.7154 7.7162 7.7162 10.6834 10.6834 10.6880 10.6880 11.4847 11.4847 11.4849 11.4849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2718 0.2532 ( 7200 PWs) bands (ev): -14.3559 -14.3559 -14.3553 -14.3553 -13.6978 -13.6978 -13.6970 -13.6970 -13.1623 -13.1623 -13.1622 -13.1622 -10.4019 -10.4019 -10.4018 -10.4018 -4.3956 -4.3956 -4.3956 -4.3956 -1.8653 -1.8653 -1.8625 -1.8625 -1.3264 -1.3264 -1.3262 -1.3262 -0.8942 -0.8942 -0.8923 -0.8923 -0.7119 -0.7119 -0.6940 -0.6940 -0.4522 -0.4522 -0.4370 -0.4370 -0.1553 -0.1553 -0.1361 -0.1361 0.2550 0.2550 0.2860 0.2860 0.7720 0.7720 0.7726 0.7726 0.8687 0.8687 0.8802 0.8802 1.0609 1.0609 1.0860 1.0860 1.3795 1.3795 1.3844 1.3844 1.7034 1.7034 1.7133 1.7133 1.7741 1.7741 1.7913 1.7913 1.9404 1.9404 1.9688 1.9688 2.2260 2.2260 2.2574 2.2574 2.5221 2.5221 2.5445 2.5445 2.6611 2.6611 2.6651 2.6651 3.0738 3.0738 3.0766 3.0766 3.3160 3.3160 3.3220 3.3220 3.6504 3.6504 3.6515 3.6515 4.3786 4.3786 4.3931 4.3931 5.0842 5.0842 5.0933 5.0933 7.7853 7.7853 7.7898 7.7898 10.3806 10.3806 10.3838 10.3838 11.4664 11.4664 11.4726 11.4726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2718-0.5507 ( 7224 PWs) bands (ev): -14.3496 -14.3496 -14.3490 -14.3490 -13.6981 -13.6981 -13.6973 -13.6973 -13.1638 -13.1638 -13.1637 -13.1637 -10.4179 -10.4179 -10.4179 -10.4179 -4.3802 -4.3802 -4.3801 -4.3801 -1.8327 -1.8327 -1.8306 -1.8306 -1.3976 -1.3976 -1.3958 -1.3958 -0.9315 -0.9315 -0.9241 -0.9241 -0.6246 -0.6246 -0.6092 -0.6092 -0.4640 -0.4640 -0.4522 -0.4522 -0.2504 -0.2504 -0.2434 -0.2434 0.5072 0.5072 0.5674 0.5674 0.6254 0.6254 0.6515 0.6515 0.9465 0.9465 0.9489 0.9489 0.9898 0.9898 1.0151 1.0151 1.4069 1.4069 1.4223 1.4223 1.6767 1.6767 1.7083 1.7083 1.8058 1.8058 1.8188 1.8188 1.8901 1.8901 1.9448 1.9448 2.2783 2.2783 2.2819 2.2819 2.5082 2.5082 2.5284 2.5284 2.6444 2.6444 2.6781 2.6781 2.9321 2.9321 2.9577 2.9577 3.2304 3.2304 3.2497 3.2497 3.7573 3.7573 3.7658 3.7658 4.4126 4.4126 4.4280 4.4280 5.1461 5.1461 5.1568 5.1568 7.7496 7.7496 7.7505 7.7505 10.2348 10.2348 10.2390 10.2390 11.4924 11.4924 11.4959 11.4959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2718-0.2828 ( 7222 PWs) bands (ev): -14.3550 -14.3550 -14.3544 -14.3544 -13.7010 -13.7010 -13.7002 -13.7002 -13.1596 -13.1596 -13.1595 -13.1595 -10.4029 -10.4029 -10.4029 -10.4029 -4.3852 -4.3852 -4.3848 -4.3848 -1.7480 -1.7480 -1.7472 -1.7472 -1.5595 -1.5595 -1.5547 -1.5547 -1.0016 -1.0016 -0.9954 -0.9954 -0.5178 -0.5178 -0.5150 -0.5150 -0.4353 -0.4353 -0.4180 -0.4180 -0.2647 -0.2647 -0.2598 -0.2598 0.4215 0.4215 0.4262 0.4262 0.7223 0.7223 0.7625 0.7625 0.9619 0.9619 0.9753 0.9753 1.0818 1.0818 1.0936 1.0936 1.3732 1.3732 1.4149 1.4149 1.6367 1.6367 1.6594 1.6594 1.8311 1.8311 1.8630 1.8630 1.9373 1.9373 1.9747 1.9747 2.3074 2.3074 2.3186 2.3186 2.5882 2.5882 2.5904 2.5904 2.7260 2.7260 2.7332 2.7332 2.8377 2.8377 2.8427 2.8427 3.0631 3.0631 3.0895 3.0895 3.6399 3.6399 3.6571 3.6571 4.4466 4.4466 4.4614 4.4614 5.1751 5.1751 5.1823 5.1823 7.7070 7.7070 7.7129 7.7129 10.5141 10.5141 10.5186 10.5186 11.4879 11.4879 11.4913 11.4913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5435 0.0296 ( 7220 PWs) bands (ev): -14.2784 -14.2784 -14.2784 -14.2784 -13.8071 -13.8071 -13.8071 -13.8071 -13.1447 -13.1447 -13.1447 -13.1447 -10.3884 -10.3884 -10.3884 -10.3884 -4.3865 -4.3865 -4.3865 -4.3865 -1.8903 -1.8903 -1.8903 -1.8903 -1.2463 -1.2463 -1.2463 -1.2463 -0.8315 -0.8315 -0.8315 -0.8315 -0.8040 -0.8040 -0.8040 -0.8040 -0.3973 -0.3973 -0.3973 -0.3973 -0.2267 -0.2267 -0.2267 -0.2267 0.3078 0.3078 0.3078 0.3078 0.6787 0.6787 0.6787 0.6787 0.8618 0.8618 0.8618 0.8618 1.1429 1.1429 1.1429 1.1429 1.4286 1.4286 1.4286 1.4286 1.6954 1.6954 1.6954 1.6954 1.7749 1.7749 1.7749 1.7749 1.9622 1.9622 1.9622 1.9622 2.2752 2.2752 2.2752 2.2752 2.5367 2.5367 2.5367 2.5367 2.7265 2.7265 2.7265 2.7265 3.0207 3.0207 3.0207 3.0207 3.2181 3.2181 3.2181 3.2181 3.5129 3.5129 3.5129 3.5129 4.3698 4.3698 4.3698 4.3698 5.3034 5.3034 5.3034 5.3034 7.8410 7.8410 7.8410 7.8410 10.5449 10.5449 10.5449 10.5449 11.2758 11.2758 11.2758 11.2758 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5435 0.2976 ( 7210 PWs) bands (ev): -14.2747 -14.2747 -14.2747 -14.2747 -13.8028 -13.8028 -13.8027 -13.8027 -13.1475 -13.1475 -13.1475 -13.1475 -10.4048 -10.4048 -10.4048 -10.4048 -4.3817 -4.3817 -4.3815 -4.3815 -1.8525 -1.8525 -1.8499 -1.8499 -1.3592 -1.3592 -1.3558 -1.3558 -0.8898 -0.8898 -0.8893 -0.8893 -0.6492 -0.6492 -0.6389 -0.6389 -0.4350 -0.4350 -0.3997 -0.3997 -0.2457 -0.2457 -0.2153 -0.2153 0.3508 0.3508 0.3914 0.3914 0.6276 0.6276 0.6660 0.6660 0.9215 0.9215 0.9272 0.9272 1.1344 1.1344 1.1577 1.1577 1.4334 1.4334 1.4462 1.4462 1.6436 1.6436 1.6640 1.6640 1.8010 1.8010 1.8049 1.8049 1.9397 1.9397 1.9604 1.9604 2.2860 2.2860 2.2912 2.2912 2.4820 2.4820 2.4899 2.4899 2.6917 2.6917 2.7198 2.7198 2.9355 2.9355 2.9882 2.9882 3.1782 3.1782 3.1953 3.1953 3.5614 3.5614 3.5915 3.5915 4.4088 4.4088 4.4173 4.4173 5.2816 5.2816 5.2821 5.2821 7.8206 7.8206 7.8253 7.8253 10.5394 10.5394 10.5429 10.5429 11.2013 11.2013 11.2049 11.2049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5435-0.5063 ( 7204 PWs) bands (ev): -14.2710 -14.2710 -14.2710 -14.2710 -13.7984 -13.7984 -13.7984 -13.7984 -13.1504 -13.1504 -13.1504 -13.1504 -10.4213 -10.4213 -10.4213 -10.4213 -4.3767 -4.3767 -4.3767 -4.3767 -1.7967 -1.7967 -1.7967 -1.7967 -1.4709 -1.4709 -1.4709 -1.4709 -0.8915 -0.8915 -0.8915 -0.8915 -0.5488 -0.5488 -0.5488 -0.5488 -0.4545 -0.4545 -0.4545 -0.4545 -0.2351 -0.2351 -0.2351 -0.2351 0.4538 0.4538 0.4538 0.4538 0.6622 0.6622 0.6622 0.6622 0.9562 0.9562 0.9562 0.9562 1.1465 1.1465 1.1465 1.1465 1.4126 1.4126 1.4126 1.4126 1.6589 1.6589 1.6589 1.6589 1.8255 1.8255 1.8255 1.8255 2.0123 2.0123 2.0123 2.0123 2.2031 2.2031 2.2031 2.2031 2.4836 2.4836 2.4836 2.4836 2.5909 2.5909 2.5909 2.5909 2.8624 2.8624 2.8624 2.8624 3.1769 3.1769 3.1769 3.1769 3.7288 3.7288 3.7288 3.7288 4.4429 4.4429 4.4429 4.4429 5.2679 5.2679 5.2679 5.2679 7.7764 7.7764 7.7764 7.7764 10.5168 10.5168 10.5168 10.5168 11.1666 11.1666 11.1666 11.1666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.1932 ev ! total energy = -760.75128740 Ry Harris-Foulkes estimate = -760.75128741 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -464.06005603 Ry hartree contribution = 316.24578460 Ry xc contribution = -247.51640552 Ry ewald contribution = -365.42051485 Ry smearing contrib. (-TS) = -0.00009561 Ry convergence has been achieved in 16 iterations Writing output data file Cu2H3ClO3.save init_run : 5.38s CPU 5.81s WALL ( 1 calls) electrons : 199.96s CPU 205.43s WALL ( 1 calls) Called by init_run: wfcinit : 4.25s CPU 4.41s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 170.09s CPU 172.98s WALL ( 16 calls) sum_band : 27.18s CPU 28.38s WALL ( 16 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.09s CPU 0.10s WALL ( 17 calls) newd : 2.56s CPU 3.72s WALL ( 17 calls) mix_rho : 0.10s CPU 0.09s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.59s CPU 0.57s WALL ( 990 calls) cegterg : 162.82s CPU 164.47s WALL ( 480 calls) Called by sum_band: sum_band:bec : 3.93s CPU 3.94s WALL ( 480 calls) addusdens : 1.55s CPU 2.49s WALL ( 16 calls) Called by *egterg: h_psi : 101.40s CPU 102.64s WALL ( 1759 calls) s_psi : 10.09s CPU 10.09s WALL ( 1759 calls) g_psi : 0.20s CPU 0.22s WALL ( 1249 calls) cdiaghg : 34.60s CPU 34.95s WALL ( 1729 calls) cegterg:over : 6.73s CPU 6.81s WALL ( 1249 calls) cegterg:upda : 5.25s CPU 5.24s WALL ( 1249 calls) cegterg:last : 2.28s CPU 2.31s WALL ( 480 calls) cdiaghg:chol : 2.21s CPU 2.14s WALL ( 1729 calls) cdiaghg:inve : 1.66s CPU 1.57s WALL ( 1729 calls) cdiaghg:para : 2.66s CPU 2.84s WALL ( 3458 calls) Called by h_psi: h_psi:vloc : 79.75s CPU 80.83s WALL ( 1759 calls) h_psi:vnl : 21.25s CPU 21.41s WALL ( 1759 calls) add_vuspsi : 11.14s CPU 11.18s WALL ( 1759 calls) General routines calbec : 14.12s CPU 14.26s WALL ( 2239 calls) fft : 0.22s CPU 0.23s WALL ( 511 calls) ffts : 0.04s CPU 0.03s WALL ( 132 calls) fftw : 89.55s CPU 90.83s WALL ( 693256 calls) interpolate : 0.10s CPU 0.09s WALL ( 132 calls) Parallel routines fft_scatter : 31.18s CPU 31.74s WALL ( 693899 calls) PWSCF : 3m31.58s CPU 3m40.58s WALL This run was terminated on: 17: 3:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=