Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 0:20 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 88 51 14 3637 1593 246 Max 89 52 15 3639 1621 250 Sum 3191 1849 535 130949 57911 8947 bravais-lattice index = 14 lattice parameter (alat) = 11.5765 a.u. unit-cell volume = 1330.1143 (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)= 11.576461 celldm(2)= 0.920013 celldm(3)= 0.933235 celldm(4)= 0.053556 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 0.920013 0.000000 ) a(3) = ( 0.000000 0.049980 0.931896 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.086941 -0.058296 ) b(3) = ( 0.000000 0.000000 1.073081 ) 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 0.2682703), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5365405), wk = 0.0156250 k( 4) = ( 0.0000000 0.2717353 -0.0145740), wk = 0.0312500 k( 5) = ( 0.0000000 0.2717353 0.2536963), wk = 0.0312500 k( 6) = ( 0.0000000 0.2717353 -0.5511145), wk = 0.0312500 k( 7) = ( 0.0000000 0.2717353 -0.2828442), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5434705 0.0291479), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5434705 0.2974182), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5434705 -0.5073926), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0000000 0.2682703), wk = 0.0625000 k( 13) = ( 0.2500000 -0.0000000 -0.5365405), wk = 0.0312500 k( 14) = ( 0.2500000 0.2717353 -0.0145740), wk = 0.0625000 k( 15) = ( 0.2500000 0.2717353 0.2536963), wk = 0.0625000 k( 16) = ( 0.2500000 0.2717353 -0.5511145), wk = 0.0625000 k( 17) = ( 0.2500000 0.2717353 -0.2828442), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5434705 0.0291479), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5434705 0.2974182), wk = 0.0625000 k( 20) = ( 0.2500000 -0.5434705 -0.5073926), wk = 0.0312500 k( 21) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 22) = ( -0.5000000 0.0000000 0.2682703), wk = 0.0312500 k( 23) = ( -0.5000000 0.0000000 -0.5365405), wk = 0.0156250 k( 24) = ( -0.5000000 0.2717353 -0.0145740), wk = 0.0312500 k( 25) = ( -0.5000000 0.2717353 0.2536963), wk = 0.0312500 k( 26) = ( -0.5000000 0.2717353 -0.5511145), wk = 0.0312500 k( 27) = ( -0.5000000 0.2717353 -0.2828442), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5434705 0.0291479), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5434705 0.2974182), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5434705 -0.5073926), 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: 130949 G-vectors FFT dimensions: ( 72, 64, 64) Smooth grid: 57911 G-vectors FFT dimensions: ( 54, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 410, 120) NL pseudopotentials 0.94 Mb ( 205, 300) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3638) G-vector shells 0.03 Mb ( 3608) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.00 Mb ( 410, 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 8.1 secs per-process dynamical memory: 74.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 23.4 secs total energy = -753.34186575 Ry Harris-Foulkes estimate = -759.76603787 Ry estimated scf accuracy < 8.07738105 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-03, avg # of iterations = 3.1 total cpu time spent up to now is 41.3 secs total energy = -749.76681946 Ry Harris-Foulkes estimate = -766.36206983 Ry estimated scf accuracy < 55.83369360 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-03, avg # of iterations = 3.2 total cpu time spent up to now is 57.0 secs total energy = -756.61383844 Ry Harris-Foulkes estimate = -760.60292036 Ry estimated scf accuracy < 10.80726498 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-03, avg # of iterations = 2.0 total cpu time spent up to now is 68.4 secs total energy = -757.81786099 Ry Harris-Foulkes estimate = -758.18641445 Ry estimated scf accuracy < 0.88391591 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-04, avg # of iterations = 3.1 total cpu time spent up to now is 82.0 secs total energy = -757.98580379 Ry Harris-Foulkes estimate = -758.22537961 Ry estimated scf accuracy < 2.81728193 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-04, avg # of iterations = 1.0 total cpu time spent up to now is 91.7 secs total energy = -758.03708381 Ry Harris-Foulkes estimate = -758.05986461 Ry estimated scf accuracy < 0.05570339 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-05, avg # of iterations = 4.2 total cpu time spent up to now is 106.6 secs total energy = -758.04624887 Ry Harris-Foulkes estimate = -758.06207630 Ry estimated scf accuracy < 0.21608020 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-05, avg # of iterations = 1.0 total cpu time spent up to now is 116.3 secs total energy = -758.05223992 Ry Harris-Foulkes estimate = -758.05307599 Ry estimated scf accuracy < 0.00336091 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-06, avg # of iterations = 4.6 total cpu time spent up to now is 134.6 secs total energy = -758.05351719 Ry Harris-Foulkes estimate = -758.05375098 Ry estimated scf accuracy < 0.00082646 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-07, avg # of iterations = 1.0 total cpu time spent up to now is 144.3 secs total energy = -758.05326455 Ry Harris-Foulkes estimate = -758.05367695 Ry estimated scf accuracy < 0.00490075 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-07, avg # of iterations = 2.0 total cpu time spent up to now is 155.2 secs total energy = -758.05346510 Ry Harris-Foulkes estimate = -758.05367772 Ry estimated scf accuracy < 0.00460624 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-07, avg # of iterations = 1.0 total cpu time spent up to now is 164.8 secs total energy = -758.05357949 Ry Harris-Foulkes estimate = -758.05358518 Ry estimated scf accuracy < 0.00009079 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-08, avg # of iterations = 1.0 total cpu time spent up to now is 174.5 secs total energy = -758.05358210 Ry Harris-Foulkes estimate = -758.05358240 Ry estimated scf accuracy < 0.00000304 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-09, avg # of iterations = 3.0 total cpu time spent up to now is 190.4 secs total energy = -758.05358273 Ry Harris-Foulkes estimate = -758.05358346 Ry estimated scf accuracy < 0.00001810 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-09, avg # of iterations = 1.0 total cpu time spent up to now is 200.0 secs total energy = -758.05358302 Ry Harris-Foulkes estimate = -758.05358305 Ry estimated scf accuracy < 0.00000016 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-10, avg # of iterations = 3.0 total cpu time spent up to now is 212.5 secs total energy = -758.05358304 Ry Harris-Foulkes estimate = -758.05358305 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 3.1 total cpu time spent up to now is 226.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7255 PWs) bands (ev): -20.3587 -20.3587 -20.1431 -20.1431 -20.1293 -20.1293 -20.0191 -20.0191 -17.0696 -17.0696 -16.9257 -16.9257 -9.4199 -9.4199 -9.3627 -9.3627 -5.9825 -5.9825 -5.1411 -5.1411 -4.9845 -4.9845 -4.5153 -4.5153 -3.6479 -3.6479 -3.0143 -3.0143 -2.5852 -2.5852 -2.0882 -2.0882 -1.9876 -1.9876 -1.5941 -1.5941 -1.3838 -1.3838 -1.2408 -1.2408 -0.7175 -0.7175 -0.6401 -0.6401 -0.1684 -0.1684 -0.0854 -0.0854 0.0830 0.0830 0.5048 0.5048 0.9090 0.9090 1.3069 1.3069 1.4492 1.4492 1.5542 1.5542 1.7007 1.7007 1.7283 1.7283 1.8898 1.8898 1.9664 1.9664 1.9894 1.9894 2.1168 2.1168 2.1868 2.1868 2.1947 2.1947 2.2927 2.2927 2.3747 2.3747 2.4165 2.4165 2.5658 2.5658 2.6041 2.6041 2.8730 2.8730 3.1462 3.1462 3.2603 3.2603 3.3104 3.3104 3.5002 3.5002 3.8332 3.8332 4.1279 4.1279 4.1732 4.1732 4.3184 4.3184 7.5919 7.5919 9.9489 9.9489 11.2495 11.2495 11.4809 11.4809 11.5231 11.5231 12.1250 12.1250 12.2048 12.2048 12.2967 12.2967 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 0.0020 0.0020 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 0.0000 0.2683 ( 7242 PWs) bands (ev): -20.3569 -20.3569 -20.1422 -20.1422 -20.1305 -20.1305 -20.0198 -20.0198 -17.0679 -17.0679 -16.9271 -16.9271 -9.4267 -9.4267 -9.3816 -9.3816 -5.9321 -5.9321 -5.1446 -5.1446 -4.9912 -4.9912 -4.5229 -4.5229 -3.6519 -3.6519 -2.9730 -2.9730 -2.5840 -2.5840 -2.1354 -2.1354 -1.9613 -1.9613 -1.5978 -1.5978 -1.3695 -1.3695 -1.2405 -1.2405 -0.7221 -0.7221 -0.6543 -0.6543 -0.1809 -0.1809 -0.0838 -0.0838 0.0534 0.0534 0.4979 0.4979 0.9095 0.9095 1.3861 1.3861 1.4855 1.4855 1.5542 1.5542 1.6001 1.6001 1.7431 1.7431 1.8902 1.8902 1.9785 1.9785 1.9974 1.9974 2.1143 2.1143 2.1780 2.1780 2.2025 2.2025 2.2891 2.2891 2.3642 2.3642 2.4124 2.4124 2.5175 2.5175 2.5554 2.5554 2.7251 2.7251 3.2536 3.2536 3.3175 3.3175 3.3749 3.3749 3.5409 3.5409 3.8454 3.8454 4.1066 4.1066 4.1720 4.1720 4.3083 4.3083 7.9965 7.9965 9.7499 9.7499 10.8990 10.8990 11.1482 11.1482 11.6556 11.6556 11.9683 11.9683 11.9811 11.9811 12.6147 12.6147 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 0.0095 0.0095 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 0.0000-0.5365 ( 7246 PWs) bands (ev): -20.3552 -20.3552 -20.1413 -20.1413 -20.1318 -20.1318 -20.0206 -20.0206 -17.0661 -17.0661 -16.9286 -16.9286 -9.4332 -9.4332 -9.4003 -9.4003 -5.8816 -5.8816 -5.1483 -5.1483 -4.9978 -4.9978 -4.5305 -4.5305 -3.6556 -3.6556 -2.9300 -2.9300 -2.5823 -2.5823 -2.1830 -2.1830 -1.9342 -1.9342 -1.6013 -1.6013 -1.3569 -1.3569 -1.2398 -1.2398 -0.7289 -0.7289 -0.6676 -0.6676 -0.1973 -0.1973 -0.0780 -0.0780 0.0320 0.0320 0.4960 0.4960 0.8488 0.8488 1.4621 1.4621 1.5142 1.5142 1.5531 1.5531 1.6005 1.6005 1.7533 1.7533 1.8917 1.8917 1.9812 1.9812 2.0220 2.0220 2.1108 2.1108 2.1778 2.1778 2.1968 2.1968 2.2953 2.2953 2.3747 2.3747 2.3795 2.3795 2.4185 2.4185 2.5466 2.5466 2.5936 2.5936 3.3356 3.3356 3.4279 3.4279 3.4375 3.4375 3.5206 3.5206 3.8622 3.8622 4.0700 4.0700 4.1687 4.1687 4.2933 4.2933 8.6908 8.6908 9.2846 9.2846 10.6832 10.6832 11.2839 11.2839 11.3023 11.3023 11.7684 11.7684 11.7761 11.7761 12.4627 12.4627 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 0.1238 0.1238 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 0.2717-0.0146 ( 7227 PWs) bands (ev): -20.3455 -20.3455 -20.1412 -20.1412 -20.1347 -20.1347 -20.0272 -20.0272 -17.0718 -17.0718 -16.9264 -16.9264 -9.4193 -9.4193 -9.3648 -9.3648 -5.8794 -5.8794 -5.1555 -5.1555 -5.0804 -5.0804 -4.6466 -4.6466 -3.5894 -3.5894 -3.2436 -3.2436 -2.2324 -2.2324 -2.0590 -2.0590 -1.9363 -1.9363 -1.4742 -1.4742 -1.2980 -1.2980 -1.2135 -1.2135 -0.7844 -0.7844 -0.7187 -0.7187 -0.2023 -0.2023 -0.1376 -0.1376 -0.0060 -0.0060 0.4192 0.4192 0.9089 0.9089 1.3449 1.3449 1.4972 1.4972 1.5569 1.5569 1.6371 1.6371 1.7487 1.7487 1.8637 1.8637 1.9563 1.9563 2.0370 2.0370 2.1331 2.1331 2.1490 2.1490 2.1736 2.1736 2.2620 2.2620 2.2935 2.2935 2.4201 2.4201 2.5208 2.5208 2.6033 2.6033 2.8237 2.8237 3.2125 3.2125 3.3494 3.3494 3.3779 3.3779 3.5079 3.5079 3.8497 3.8497 4.0368 4.0368 4.1683 4.1683 4.3362 4.3362 8.1490 8.1490 9.9753 9.9753 10.9621 10.9621 11.3893 11.3893 11.5094 11.5094 11.8032 11.8032 12.2388 12.2388 12.2636 12.2637 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 0.6173 0.6173 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 0.2717 0.2537 ( 7233 PWs) bands (ev): -20.3443 -20.3443 -20.1418 -20.1418 -20.1339 -20.1339 -20.0280 -20.0280 -17.0702 -17.0702 -16.9278 -16.9278 -9.4283 -9.4283 -9.3818 -9.3818 -5.8334 -5.8334 -5.1500 -5.1500 -5.0825 -5.0825 -4.6568 -4.6568 -3.5972 -3.5972 -3.1940 -3.1940 -2.2700 -2.2700 -2.0527 -2.0527 -1.9128 -1.9128 -1.4823 -1.4823 -1.3302 -1.3302 -1.2106 -1.2106 -0.7844 -0.7844 -0.7454 -0.7454 -0.2060 -0.2060 -0.1461 -0.1461 -0.0232 -0.0232 0.4044 0.4044 0.8880 0.8880 1.3985 1.3985 1.4711 1.4711 1.5442 1.5442 1.6060 1.6060 1.7507 1.7507 1.9009 1.9009 1.9591 1.9591 2.0331 2.0331 2.1361 2.1361 2.1724 2.1724 2.1948 2.1948 2.2625 2.2625 2.3092 2.3092 2.4292 2.4292 2.5177 2.5177 2.6141 2.6141 2.7793 2.7793 3.2760 3.2760 3.3315 3.3315 3.4340 3.4340 3.5828 3.5828 3.7660 3.7660 3.9926 3.9926 4.1700 4.1700 4.3521 4.3521 8.4207 8.4207 9.9998 9.9998 10.7938 10.7938 10.9835 10.9835 11.1983 11.1983 11.7118 11.7118 11.8224 11.8224 12.5557 12.5558 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 0.9766 0.9766 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 0.2717-0.5511 ( 7262 PWs) bands (ev): -20.3427 -20.3427 -20.1430 -20.1430 -20.1333 -20.1333 -20.0287 -20.0287 -17.0684 -17.0684 -16.9294 -16.9294 -9.4300 -9.4300 -9.4029 -9.4029 -5.8003 -5.8003 -5.1380 -5.1380 -5.0897 -5.0897 -4.6606 -4.6606 -3.6127 -3.6127 -3.1870 -3.1870 -2.2843 -2.2843 -2.0287 -2.0287 -1.8790 -1.8790 -1.4872 -1.4872 -1.3411 -1.3411 -1.2114 -1.2114 -0.8009 -0.8009 -0.7550 -0.7550 -0.2046 -0.2046 -0.1461 -0.1461 -0.0537 -0.0537 0.4364 0.4364 0.8786 0.8786 1.4586 1.4586 1.4878 1.4878 1.5477 1.5477 1.6370 1.6370 1.7722 1.7722 1.9455 1.9455 1.9592 1.9592 2.0433 2.0433 2.1194 2.1194 2.1506 2.1506 2.1940 2.1940 2.2588 2.2588 2.2812 2.2812 2.4233 2.4233 2.5204 2.5204 2.5761 2.5761 2.6609 2.6609 3.2646 3.2646 3.3650 3.3650 3.3997 3.3997 3.5518 3.5518 3.7918 3.7918 4.0266 4.0266 4.1675 4.1675 4.3334 4.3334 9.1427 9.1427 9.5424 9.5424 10.5075 10.5075 10.9383 10.9383 11.2433 11.2433 11.5087 11.5087 11.9830 11.9830 12.4760 12.4761 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 0.7743 0.7743 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 0.2717-0.2828 ( 7226 PWs) bands (ev): -20.3438 -20.3438 -20.1424 -20.1424 -20.1339 -20.1339 -20.0279 -20.0279 -17.0700 -17.0700 -16.9279 -16.9279 -9.4217 -9.4217 -9.3856 -9.3856 -5.8454 -5.8454 -5.1442 -5.1442 -5.0876 -5.0876 -4.6503 -4.6503 -3.6040 -3.6040 -3.2406 -3.2406 -2.2429 -2.2429 -2.0349 -2.0349 -1.9038 -1.9038 -1.4787 -1.4787 -1.3088 -1.3088 -1.2139 -1.2139 -0.7999 -0.7999 -0.7304 -0.7304 -0.2012 -0.2012 -0.1351 -0.1351 -0.0407 -0.0407 0.4565 0.4565 0.9198 0.9198 1.4170 1.4170 1.4919 1.4919 1.5514 1.5514 1.6358 1.6358 1.7733 1.7733 1.9010 1.9010 1.9746 1.9746 2.0450 2.0450 2.0812 2.0812 2.1341 2.1341 2.1903 2.1903 2.2586 2.2586 2.2699 2.2699 2.4280 2.4280 2.5091 2.5091 2.6032 2.6032 2.7033 2.7033 3.2061 3.2061 3.3089 3.3089 3.3658 3.3658 3.5168 3.5168 3.8773 3.8773 4.0683 4.0683 4.1652 4.1652 4.3165 4.3165 8.6206 8.6206 9.7585 9.7585 10.5398 10.5398 11.2733 11.2733 11.5980 11.5980 11.7044 11.7044 12.1214 12.1214 12.4547 12.4547 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 0.1379 0.1379 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 = 0.0000-0.5435 0.0291 ( 7258 PWs) bands (ev): -20.3306 -20.3306 -20.1552 -20.1552 -20.1250 -20.1250 -20.0370 -20.0370 -17.0740 -17.0740 -16.9271 -16.9271 -9.4189 -9.4189 -9.3669 -9.3669 -5.6945 -5.6945 -5.4034 -5.4034 -4.9404 -4.9404 -4.8516 -4.8516 -3.4915 -3.4915 -3.4040 -3.4040 -2.2873 -2.2873 -1.9089 -1.9089 -1.5743 -1.5743 -1.2671 -1.2671 -1.2119 -1.2119 -1.2027 -1.2027 -0.9129 -0.9129 -0.9004 -0.9004 -0.4183 -0.4183 -0.1369 -0.1369 -0.0394 -0.0394 0.3472 0.3472 0.9147 0.9147 1.3556 1.3556 1.4969 1.4969 1.5548 1.5548 1.6759 1.6759 1.7507 1.7507 1.8652 1.8652 1.9500 1.9500 2.0505 2.0505 2.0613 2.0613 2.1356 2.1356 2.2081 2.2081 2.2325 2.2325 2.2399 2.2399 2.4139 2.4139 2.5068 2.5068 2.6078 2.6078 2.7800 2.7800 3.2569 3.2569 3.4111 3.4111 3.5057 3.5057 3.5255 3.5255 3.8578 3.8578 3.8995 3.8995 4.1039 4.1039 4.4091 4.4091 9.2668 9.2668 9.4452 9.4452 10.8080 10.8080 10.8163 10.8163 11.4488 11.4488 11.6966 11.6966 11.9268 11.9268 12.3120 12.3120 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 0.0115 0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2974 ( 7253 PWs) bands (ev): -20.3296 -20.3296 -20.1556 -20.1556 -20.1243 -20.1243 -20.0377 -20.0377 -17.0723 -17.0723 -16.9286 -16.9286 -9.4236 -9.4236 -9.3856 -9.3856 -5.6822 -5.6822 -5.3627 -5.3627 -4.9487 -4.9487 -4.8553 -4.8553 -3.5150 -3.5150 -3.3868 -3.3868 -2.2677 -2.2677 -1.8812 -1.8812 -1.5678 -1.5678 -1.2781 -1.2781 -1.2701 -1.2701 -1.2004 -1.2004 -0.9338 -0.9338 -0.9182 -0.9182 -0.4179 -0.4179 -0.1447 -0.1447 -0.0500 -0.0500 0.3818 0.3818 0.8994 0.8994 1.3965 1.3965 1.5140 1.5140 1.5642 1.5642 1.6543 1.6543 1.7707 1.7707 1.8906 1.8906 1.9526 1.9526 2.0524 2.0524 2.1172 2.1172 2.1497 2.1497 2.2032 2.2032 2.2342 2.2342 2.2409 2.2409 2.4386 2.4386 2.5204 2.5204 2.6258 2.6258 2.7466 2.7466 3.2795 3.2795 3.3105 3.3105 3.3515 3.3515 3.5825 3.5825 3.7956 3.7956 3.9717 3.9717 4.1094 4.1094 4.4135 4.4135 9.4163 9.4163 9.8173 9.8173 10.3396 10.3396 10.7105 10.7105 11.4396 11.4396 11.5437 11.5437 11.7166 11.7166 12.3231 12.3231 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 0.9948 0.9948 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5435-0.5074 ( 7246 PWs) bands (ev): -20.3286 -20.3286 -20.1559 -20.1559 -20.1237 -20.1237 -20.0382 -20.0382 -17.0706 -17.0706 -16.9301 -16.9301 -9.4259 -9.4259 -9.4065 -9.4065 -5.6699 -5.6699 -5.3224 -5.3224 -4.9565 -4.9565 -4.8594 -4.8594 -3.5344 -3.5344 -3.3685 -3.3685 -2.2548 -2.2548 -1.8521 -1.8521 -1.5614 -1.5614 -1.3262 -1.3262 -1.2895 -1.2895 -1.1978 -1.1978 -0.9702 -0.9702 -0.9234 -0.9234 -0.4157 -0.4157 -0.1485 -0.1485 -0.0643 -0.0643 0.4224 0.4224 0.8775 0.8775 1.4304 1.4304 1.5497 1.5497 1.6003 1.6003 1.6251 1.6251 1.7748 1.7748 1.8865 1.8865 1.9657 1.9657 2.0583 2.0583 2.1526 2.1526 2.1547 2.1547 2.2347 2.2347 2.2414 2.2414 2.2661 2.2661 2.4463 2.4463 2.5436 2.5436 2.6202 2.6202 2.7252 2.7252 3.1801 3.1801 3.1961 3.1961 3.4077 3.4077 3.5692 3.5692 3.7238 3.7238 4.0353 4.0353 4.1131 4.1131 4.4190 4.4190 9.6572 9.6572 9.9098 9.9098 10.4952 10.4952 10.9147 10.9147 11.0606 11.0606 11.1469 11.1469 11.4264 11.4264 11.9696 11.9696 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 0.6431 0.6431 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7239 PWs) bands (ev): -20.3319 -20.3319 -20.1914 -20.1914 -20.0970 -20.0970 -20.0311 -20.0311 -17.0485 -17.0485 -16.9468 -16.9468 -9.4144 -9.4144 -9.3743 -9.3743 -5.8926 -5.8926 -5.3501 -5.3501 -4.8488 -4.8488 -4.5694 -4.5694 -3.5613 -3.5613 -3.1184 -3.1184 -2.4853 -2.4853 -2.0496 -2.0496 -1.8281 -1.8281 -1.5192 -1.5192 -1.4687 -1.4687 -1.2500 -1.2500 -0.7231 -0.7231 -0.5060 -0.5060 -0.4131 -0.4131 -0.1202 -0.1202 -0.0815 -0.0815 0.3071 0.3071 0.9974 0.9974 1.3408 1.3408 1.4838 1.4838 1.6042 1.6042 1.6716 1.6716 1.7593 1.7593 1.9292 1.9292 1.9542 1.9542 2.0713 2.0713 2.1531 2.1531 2.1985 2.1985 2.2578 2.2578 2.3209 2.3209 2.3669 2.3669 2.4187 2.4187 2.5155 2.5155 2.6233 2.6233 2.7353 2.7353 3.2419 3.2419 3.2765 3.2765 3.3084 3.3084 3.4560 3.4560 3.8421 3.8421 4.0241 4.0241 4.0887 4.0887 4.1921 4.1921 8.0622 8.0622 9.8899 9.8899 11.0118 11.0118 11.5817 11.5817 11.7853 11.7853 11.8512 11.8512 12.0951 12.0951 12.1136 12.1136 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 0.8042 0.8042 0.0344 0.0344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2683 ( 7245 PWs) bands (ev): -20.3303 -20.3303 -20.1908 -20.1908 -20.0978 -20.0978 -20.0319 -20.0319 -17.0472 -17.0472 -16.9477 -16.9477 -9.4235 -9.4235 -9.3917 -9.3917 -5.8488 -5.8488 -5.3461 -5.3461 -4.8490 -4.8490 -4.5727 -4.5727 -3.5638 -3.5638 -3.0914 -3.0914 -2.4847 -2.4847 -2.0366 -2.0366 -1.8740 -1.8740 -1.5215 -1.5215 -1.4593 -1.4593 -1.2438 -1.2438 -0.7374 -0.7374 -0.5170 -0.5170 -0.4098 -0.4098 -0.1237 -0.1237 -0.0900 -0.0900 0.2990 0.2990 0.9790 0.9790 1.3067 1.3067 1.5361 1.5361 1.5953 1.5953 1.6443 1.6443 1.7617 1.7617 1.9211 1.9211 1.9651 1.9651 2.0819 2.0819 2.1552 2.1552 2.1898 2.1898 2.2504 2.2504 2.3241 2.3241 2.3698 2.3698 2.4327 2.4327 2.5127 2.5127 2.5840 2.5840 2.7123 2.7123 3.2501 3.2501 3.3199 3.3199 3.3751 3.3751 3.4992 3.4992 3.8392 3.8392 4.0365 4.0365 4.0692 4.0692 4.1531 4.1531 8.4377 8.4377 9.8907 9.8907 10.7229 10.7229 11.2054 11.2054 11.4584 11.4584 11.7022 11.7022 11.9907 11.9907 12.4392 12.4392 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 0.6241 0.6241 0.1297 0.1297 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.5365 ( 7244 PWs) bands (ev): -20.3288 -20.3288 -20.1901 -20.1901 -20.0986 -20.0986 -20.0327 -20.0327 -17.0459 -17.0459 -16.9486 -16.9486 -9.4325 -9.4325 -9.4089 -9.4089 -5.8051 -5.8051 -5.3424 -5.3424 -4.8490 -4.8490 -4.5757 -4.5757 -3.5658 -3.5658 -3.0625 -3.0625 -2.4840 -2.4840 -2.0288 -2.0288 -1.9155 -1.9155 -1.5225 -1.5225 -1.4526 -1.4526 -1.2370 -1.2370 -0.7529 -0.7529 -0.5282 -0.5282 -0.4053 -0.4053 -0.1380 -0.1380 -0.0872 -0.0872 0.2951 0.2951 0.9177 0.9177 1.2798 1.2798 1.5645 1.5645 1.6220 1.6220 1.6703 1.6703 1.7705 1.7705 1.8992 1.8992 1.9793 1.9793 2.1005 2.1005 2.1491 2.1491 2.1870 2.1870 2.2455 2.2455 2.3241 2.3241 2.3731 2.3731 2.4364 2.4364 2.4948 2.4948 2.5882 2.5882 2.6215 2.6215 3.3002 3.3002 3.4127 3.4127 3.4448 3.4448 3.4526 3.4526 3.8548 3.8548 4.0317 4.0317 4.0665 4.0665 4.1052 4.1052 9.1324 9.1324 9.5009 9.5009 10.9557 10.9557 10.9598 10.9598 10.9948 10.9948 11.4778 11.4778 11.8272 11.8272 12.3098 12.3098 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 0.7012 0.7012 0.1543 0.1543 0.0105 0.0105 0.0000 0.0000 0.0000 0.0000 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 0.2717-0.0146 ( 7235 PWs) bands (ev): -20.3197 -20.3197 -20.1864 -20.1864 -20.1043 -20.1043 -20.0396 -20.0396 -17.0506 -17.0506 -16.9477 -16.9477 -9.4145 -9.4145 -9.3763 -9.3763 -5.7942 -5.7942 -5.3113 -5.3113 -4.9878 -4.9878 -4.7129 -4.7129 -3.5264 -3.5264 -3.2724 -3.2724 -2.1571 -2.1571 -1.9389 -1.9389 -1.7842 -1.7842 -1.5012 -1.5012 -1.3782 -1.3782 -1.1967 -1.1967 -0.7709 -0.7709 -0.6356 -0.6356 -0.4631 -0.4631 -0.2105 -0.2105 -0.1129 -0.1129 0.2271 0.2271 0.9897 0.9897 1.3331 1.3331 1.5031 1.5031 1.5789 1.5789 1.6500 1.6500 1.7800 1.7800 1.9561 1.9561 1.9867 1.9867 2.0230 2.0230 2.1068 2.1068 2.1947 2.1947 2.2404 2.2404 2.3197 2.3197 2.3430 2.3430 2.4320 2.4320 2.4862 2.4862 2.6376 2.6376 2.7790 2.7790 3.2023 3.2023 3.3389 3.3389 3.4109 3.4109 3.4740 3.4740 3.7966 3.7966 3.9379 3.9379 4.1257 4.1257 4.2225 4.2225 8.5268 8.5268 9.9614 9.9614 11.0695 11.0695 11.2985 11.2985 11.6183 11.6183 11.7815 11.7815 11.8748 11.8748 12.2438 12.2438 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 0.9996 0.9996 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2717 0.2537 ( 7238 PWs) bands (ev): -20.3186 -20.3186 -20.1858 -20.1858 -20.1047 -20.1047 -20.0403 -20.0403 -17.0493 -17.0493 -16.9487 -16.9487 -9.4251 -9.4251 -9.3923 -9.3923 -5.7551 -5.7551 -5.3089 -5.3089 -4.9756 -4.9756 -4.7155 -4.7155 -3.5308 -3.5308 -3.2405 -3.2405 -2.1794 -2.1794 -1.9239 -1.9239 -1.8104 -1.8104 -1.5026 -1.5026 -1.3847 -1.3847 -1.2034 -1.2034 -0.7877 -0.7877 -0.6392 -0.6392 -0.4573 -0.4573 -0.2183 -0.2183 -0.1193 -0.1193 0.2104 0.2104 0.9577 0.9577 1.3170 1.3170 1.5297 1.5297 1.5825 1.5825 1.6645 1.6645 1.7886 1.7886 1.9293 1.9293 1.9950 1.9950 2.0312 2.0312 2.1415 2.1415 2.1900 2.1900 2.2475 2.2475 2.3097 2.3097 2.3432 2.3432 2.4405 2.4405 2.5085 2.5085 2.5969 2.5969 2.6905 2.6905 3.2952 3.2952 3.3295 3.3295 3.4485 3.4485 3.5764 3.5764 3.7748 3.7748 3.9558 3.9558 4.0984 4.0984 4.2184 4.2184 8.7630 8.7630 10.0241 10.0241 10.9312 10.9312 11.0614 11.0614 11.1124 11.1124 11.4169 11.4169 11.8042 11.8042 12.5980 12.5980 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 0.9984 0.9984 0.0172 0.0172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2717-0.5511 ( 7243 PWs) bands (ev): -20.3171 -20.3171 -20.1854 -20.1854 -20.1053 -20.1053 -20.0409 -20.0409 -17.0480 -17.0480 -16.9496 -16.9496 -9.4303 -9.4303 -9.4109 -9.4109 -5.7276 -5.7276 -5.3117 -5.3117 -4.9569 -4.9569 -4.7101 -4.7101 -3.5444 -3.5444 -3.2344 -3.2344 -2.1981 -2.1981 -1.9020 -1.9020 -1.8209 -1.8209 -1.5045 -1.5045 -1.3805 -1.3805 -1.1998 -1.1998 -0.8039 -0.8039 -0.6521 -0.6521 -0.4570 -0.4570 -0.2171 -0.2171 -0.1246 -0.1246 0.2428 0.2428 0.9406 0.9406 1.3026 1.3026 1.5431 1.5431 1.6289 1.6289 1.6911 1.6911 1.8056 1.8056 1.9397 1.9397 1.9940 1.9940 2.0501 2.0501 2.1350 2.1350 2.1917 2.1917 2.2377 2.2377 2.3120 2.3120 2.3385 2.3385 2.4279 2.4279 2.5345 2.5345 2.5650 2.5650 2.6773 2.6773 3.2956 3.2956 3.3120 3.3120 3.3986 3.3986 3.4991 3.4991 3.7837 3.7837 3.9644 3.9644 4.1199 4.1199 4.2121 4.2121 9.4499 9.4499 9.7525 9.7525 10.7139 10.7139 10.8898 10.8898 11.0546 11.0546 11.2968 11.2968 12.0376 12.0376 12.1193 12.1193 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 0.9970 0.9970 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2717-0.2828 ( 7234 PWs) bands (ev): -20.3183 -20.3183 -20.1860 -20.1860 -20.1050 -20.1050 -20.0403 -20.0403 -17.0492 -17.0492 -16.9487 -16.9487 -9.4202 -9.4202 -9.3947 -9.3947 -5.7658 -5.7658 -5.3145 -5.3145 -4.9690 -4.9690 -4.7084 -4.7084 -3.5394 -3.5394 -3.2699 -3.2699 -2.1710 -2.1710 -1.9167 -1.9167 -1.7941 -1.7941 -1.5044 -1.5044 -1.3739 -1.3739 -1.1935 -1.1935 -0.7885 -0.7885 -0.6484 -0.6484 -0.4637 -0.4637 -0.2091 -0.2091 -0.1177 -0.1177 0.2609 0.2609 0.9895 0.9895 1.3123 1.3123 1.4992 1.4992 1.6139 1.6139 1.6666 1.6666 1.7915 1.7915 1.9715 1.9715 2.0000 2.0000 2.0535 2.0535 2.0946 2.0946 2.1905 2.1905 2.2417 2.2417 2.3219 2.3219 2.3460 2.3460 2.4431 2.4431 2.5133 2.5133 2.6335 2.6335 2.6917 2.6917 3.2385 3.2385 3.2509 3.2509 3.3799 3.3799 3.4437 3.4437 3.8019 3.8019 3.9415 3.9415 4.1440 4.1440 4.2156 4.2156 8.9598 8.9598 9.9364 9.9364 10.7716 10.7716 10.8936 10.8936 11.6382 11.6382 11.7530 11.7530 11.9650 11.9650 12.1874 12.1874 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0291 ( 7240 PWs) bands (ev): -20.3057 -20.3057 -20.1829 -20.1829 -20.1106 -20.1106 -20.0495 -20.0495 -17.0526 -17.0526 -16.9487 -16.9487 -9.4146 -9.4146 -9.3782 -9.3782 -5.6169 -5.6169 -5.3836 -5.3836 -4.9822 -4.9822 -4.9570 -4.9570 -3.4531 -3.4531 -3.4018 -3.4018 -2.0885 -2.0885 -1.7378 -1.7378 -1.5477 -1.5477 -1.4134 -1.4134 -1.3327 -1.3327 -1.0861 -1.0861 -0.8519 -0.8519 -0.8428 -0.8428 -0.5082 -0.5082 -0.3998 -0.3998 -0.1486 -0.1486 0.1632 0.1632 0.9895 0.9895 1.3064 1.3064 1.4966 1.4966 1.5307 1.5307 1.7458 1.7458 1.7712 1.7712 1.9663 1.9663 1.9832 1.9832 2.0091 2.0091 2.0761 2.0761 2.1839 2.1839 2.2243 2.2243 2.3055 2.3055 2.3258 2.3258 2.4338 2.4338 2.5053 2.5053 2.6581 2.6581 2.7777 2.7777 3.2099 3.2099 3.3559 3.3559 3.5047 3.5047 3.5569 3.5569 3.7596 3.7596 3.8633 3.8633 4.0524 4.0524 4.2903 4.2903 9.4743 9.4743 9.6429 9.6429 10.8178 10.8178 10.9202 10.9202 11.5256 11.5256 11.5584 11.5584 12.1088 12.1088 12.1856 12.1856 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 0.3395 0.3395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2974 ( 7238 PWs) bands (ev): -20.3048 -20.3048 -20.1825 -20.1825 -20.1107 -20.1107 -20.0501 -20.0501 -17.0513 -17.0513 -16.9497 -16.9497 -9.4219 -9.4219 -9.3952 -9.3952 -5.6103 -5.6103 -5.3606 -5.3606 -4.9734 -4.9734 -4.9402 -4.9402 -3.4723 -3.4723 -3.3921 -3.3921 -2.0873 -2.0873 -1.7429 -1.7429 -1.5517 -1.5517 -1.4205 -1.4205 -1.3395 -1.3395 -1.0948 -1.0948 -0.8699 -0.8699 -0.8546 -0.8546 -0.5018 -0.5018 -0.3923 -0.3923 -0.1571 -0.1571 0.1879 0.1879 0.9725 0.9725 1.3083 1.3083 1.5095 1.5095 1.5834 1.5834 1.7513 1.7513 1.7957 1.7957 1.9487 1.9487 2.0011 2.0011 2.0347 2.0347 2.1025 2.1025 2.1858 2.1858 2.2243 2.2243 2.3052 2.3052 2.3197 2.3197 2.4479 2.4479 2.5347 2.5347 2.6049 2.6049 2.7219 2.7219 3.2699 3.2699 3.3105 3.3105 3.3777 3.3777 3.5368 3.5368 3.7705 3.7705 3.9079 3.9079 4.0801 4.0801 4.2958 4.2958 9.6321 9.6321 9.9491 9.9491 10.4389 10.4389 10.7643 10.7643 11.3289 11.3289 11.6701 11.6701 11.7426 11.7426 12.4436 12.4436 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 0.0630 0.0630 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5435-0.5074 ( 7220 PWs) bands (ev): -20.3038 -20.3038 -20.1822 -20.1822 -20.1106 -20.1106 -20.0506 -20.0506 -17.0500 -17.0500 -16.9506 -16.9506 -9.4275 -9.4275 -9.4135 -9.4135 -5.6040 -5.6040 -5.3402 -5.3402 -4.9638 -4.9638 -4.9213 -4.9213 -3.4896 -3.4896 -3.3808 -3.3808 -2.0929 -2.0929 -1.7538 -1.7538 -1.5544 -1.5544 -1.4229 -1.4229 -1.3472 -1.3472 -1.1041 -1.1041 -0.8805 -0.8805 -0.8662 -0.8662 -0.4963 -0.4963 -0.3867 -0.3867 -0.1654 -0.1654 0.2149 0.2149 0.9487 0.9487 1.3104 1.3104 1.5514 1.5514 1.6118 1.6118 1.7841 1.7841 1.8232 1.8232 1.9390 1.9390 1.9905 1.9905 2.0529 2.0529 2.1513 2.1513 2.1848 2.1848 2.2186 2.2186 2.3024 2.3024 2.3147 2.3147 2.4473 2.4473 2.5480 2.5480 2.5775 2.5775 2.6638 2.6638 3.2205 3.2205 3.2789 3.2789 3.3995 3.3995 3.4943 3.4943 3.7464 3.7464 3.9527 3.9527 4.1049 4.1049 4.2996 4.2996 9.8575 9.8575 10.0588 10.0588 10.5844 10.5844 10.7855 10.7855 11.1211 11.1211 11.1520 11.1520 11.6305 11.6305 12.0369 12.0369 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 0.9987 0.9987 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7214 PWs) bands (ev): -20.2651 -20.2651 -20.2651 -20.2651 -20.0611 -20.0611 -20.0611 -20.0611 -16.9976 -16.9976 -16.9976 -16.9976 -9.3974 -9.3974 -9.3974 -9.3974 -5.6530 -5.6530 -5.6530 -5.6530 -4.6952 -4.6952 -4.6952 -4.6952 -3.3499 -3.3499 -3.3499 -3.3499 -2.2336 -2.2336 -2.2336 -2.2336 -1.5694 -1.5694 -1.5694 -1.5694 -1.1531 -1.1531 -1.1531 -1.1531 -0.9750 -0.9750 -0.9750 -0.9750 -0.2082 -0.2082 -0.2082 -0.2082 -0.0091 -0.0091 -0.0091 -0.0091 1.1899 1.1899 1.1899 1.1899 1.5738 1.5738 1.5738 1.5738 1.6930 1.6930 1.6930 1.6930 1.9735 1.9735 1.9735 1.9735 2.1422 2.1422 2.1422 2.1422 2.2743 2.2743 2.2743 2.2743 2.3979 2.3979 2.3979 2.3979 2.4426 2.4426 2.4426 2.4426 2.6549 2.6549 2.6549 2.6549 3.2824 3.2824 3.2824 3.2824 3.3811 3.3811 3.3811 3.3811 3.8762 3.8762 3.8762 3.8762 4.0252 4.0252 4.0252 4.0252 9.0892 9.0892 9.0892 9.0892 11.1819 11.1819 11.1819 11.1819 11.9261 11.9261 11.9261 11.9261 12.0463 12.0463 12.0463 12.0463 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 0.7916 0.7916 0.7916 0.7916 0.0000 0.0000 0.0000 0.0000 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 0.2683 ( 7252 PWs) bands (ev): -20.2640 -20.2640 -20.2640 -20.2640 -20.0620 -20.0620 -20.0620 -20.0620 -16.9975 -16.9975 -16.9975 -16.9975 -9.4111 -9.4111 -9.4111 -9.4111 -5.6274 -5.6274 -5.6274 -5.6274 -4.6932 -4.6932 -4.6931 -4.6931 -3.3425 -3.3425 -3.3424 -3.3424 -2.2309 -2.2309 -2.2306 -2.2306 -1.5861 -1.5861 -1.5860 -1.5860 -1.1505 -1.1505 -1.1503 -1.1503 -0.9944 -0.9944 -0.9944 -0.9944 -0.2033 -0.2033 -0.2029 -0.2029 -0.0131 -0.0131 -0.0131 -0.0131 1.1206 1.1206 1.1250 1.1250 1.5960 1.5960 1.6098 1.6098 1.6954 1.6954 1.6978 1.6978 1.9725 1.9725 1.9890 1.9890 2.1383 2.1383 2.1642 2.1642 2.2635 2.2635 2.2721 2.2721 2.4125 2.4125 2.4230 2.4230 2.4474 2.4474 2.4662 2.4662 2.6434 2.6434 2.6563 2.6563 3.2846 3.2846 3.3025 3.3025 3.3962 3.3962 3.4184 3.4184 3.8697 3.8697 3.8776 3.8776 4.0058 4.0058 4.0079 4.0079 9.3767 9.3767 9.3775 9.3775 10.8396 10.8396 10.8430 10.8430 11.5557 11.5557 11.5576 11.5576 12.1604 12.1604 12.1679 12.1679 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 0.9404 0.9404 0.9312 0.9312 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5365 ( 7236 PWs) bands (ev): -20.2628 -20.2628 -20.2628 -20.2628 -20.0628 -20.0628 -20.0628 -20.0628 -16.9972 -16.9972 -16.9972 -16.9972 -9.4246 -9.4246 -9.4246 -9.4246 -5.6023 -5.6023 -5.6023 -5.6023 -4.6905 -4.6905 -4.6905 -4.6905 -3.3335 -3.3335 -3.3335 -3.3335 -2.2289 -2.2289 -2.2289 -2.2289 -1.6062 -1.6062 -1.6062 -1.6062 -1.1474 -1.1474 -1.1474 -1.1474 -1.0098 -1.0098 -1.0098 -1.0098 -0.1995 -0.1995 -0.1995 -0.1995 -0.0167 -0.0167 -0.0167 -0.0167 1.0575 1.0575 1.0575 1.0575 1.6372 1.6372 1.6372 1.6372 1.7096 1.7096 1.7096 1.7096 1.9796 1.9796 1.9796 1.9796 2.1605 2.1605 2.1605 2.1605 2.2609 2.2609 2.2609 2.2609 2.4167 2.4167 2.4167 2.4167 2.4796 2.4796 2.4796 2.4796 2.6598 2.6598 2.6598 2.6598 3.2742 3.2742 3.2742 3.2742 3.4364 3.4364 3.4364 3.4364 3.8913 3.8913 3.8913 3.8913 3.9879 3.9879 3.9879 3.9879 9.9130 9.9130 9.9130 9.9130 10.3294 10.3294 10.3294 10.3294 11.4159 11.4159 11.4159 11.4159 11.9301 11.9301 11.9301 11.9301 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 0.9832 0.9832 0.9832 0.9832 0.0000 0.0000 0.0000 0.0000 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 0.2717-0.0146 ( 7236 PWs) bands (ev): -20.2557 -20.2557 -20.2557 -20.2557 -20.0700 -20.0700 -20.0699 -20.0699 -16.9992 -16.9992 -16.9992 -16.9992 -9.3987 -9.3987 -9.3987 -9.3987 -5.5721 -5.5721 -5.5717 -5.5717 -4.8521 -4.8521 -4.8509 -4.8509 -3.3881 -3.3881 -3.3867 -3.3867 -1.9782 -1.9782 -1.9771 -1.9771 -1.5112 -1.5112 -1.5102 -1.5102 -1.1598 -1.1598 -1.1591 -1.1591 -1.0159 -1.0159 -1.0130 -1.0130 -0.3826 -0.3826 -0.3822 -0.3822 -0.0231 -0.0231 -0.0201 -0.0201 1.1628 1.1628 1.1639 1.1639 1.5258 1.5258 1.5381 1.5381 1.7319 1.7319 1.7377 1.7377 1.9873 1.9873 1.9940 1.9940 2.1002 2.1002 2.1227 2.1227 2.2675 2.2675 2.2838 2.2838 2.3846 2.3846 2.4112 2.4112 2.4674 2.4674 2.4711 2.4711 2.6878 2.6878 2.6914 2.6914 3.2362 3.2362 3.2486 3.2486 3.4562 3.4562 3.4762 3.4762 3.7427 3.7427 3.7566 3.7566 4.1120 4.1120 4.1171 4.1171 9.3539 9.3539 9.3560 9.3560 11.3436 11.3436 11.3442 11.3442 11.6095 11.6095 11.6154 11.6154 11.9631 11.9631 11.9642 11.9642 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 0.0064 0.0064 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 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 0.2717 0.2537 ( 7222 PWs) bands (ev): -20.2548 -20.2548 -20.2547 -20.2547 -20.0705 -20.0705 -20.0705 -20.0705 -16.9990 -16.9990 -16.9990 -16.9990 -9.4123 -9.4123 -9.4123 -9.4123 -5.5510 -5.5510 -5.5506 -5.5506 -4.8419 -4.8419 -4.8408 -4.8408 -3.3804 -3.3804 -3.3790 -3.3790 -1.9906 -1.9906 -1.9894 -1.9894 -1.5298 -1.5298 -1.5286 -1.5286 -1.1568 -1.1568 -1.1562 -1.1562 -1.0232 -1.0232 -1.0213 -1.0213 -0.3694 -0.3694 -0.3686 -0.3686 -0.0395 -0.0395 -0.0365 -0.0365 1.1310 1.1310 1.1338 1.1338 1.5673 1.5673 1.5746 1.5746 1.7442 1.7442 1.7462 1.7462 1.9636 1.9636 1.9825 1.9825 2.0955 2.0955 2.1241 2.1241 2.2542 2.2542 2.2828 2.2828 2.3866 2.3866 2.4100 2.4100 2.4708 2.4708 2.4773 2.4773 2.6038 2.6038 2.6090 2.6090 3.2960 3.2960 3.3148 3.3148 3.5093 3.5093 3.5236 3.5236 3.8183 3.8183 3.8264 3.8264 4.0724 4.0724 4.0800 4.0800 9.5265 9.5265 9.5269 9.5269 11.0063 11.0063 11.0081 11.0081 11.2171 11.2171 11.2202 11.2202 12.2934 12.2934 12.3044 12.3044 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 0.1056 0.1056 0.0632 0.0632 0.0000 0.0000 0.0000 0.0000 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 0.2717-0.5511 ( 7242 PWs) bands (ev): -20.2538 -20.2538 -20.2537 -20.2537 -20.0713 -20.0713 -20.0713 -20.0713 -16.9988 -16.9988 -16.9987 -16.9987 -9.4247 -9.4247 -9.4247 -9.4247 -5.5395 -5.5395 -5.5392 -5.5392 -4.8226 -4.8226 -4.8215 -4.8215 -3.3841 -3.3841 -3.3828 -3.3828 -2.0087 -2.0087 -2.0074 -2.0074 -1.5368 -1.5368 -1.5354 -1.5354 -1.1476 -1.1476 -1.1471 -1.1471 -1.0346 -1.0346 -1.0335 -1.0335 -0.3648 -0.3648 -0.3639 -0.3639 -0.0249 -0.0249 -0.0221 -0.0221 1.1000 1.1000 1.1016 1.1016 1.5880 1.5880 1.6138 1.6138 1.7694 1.7694 1.7764 1.7764 1.9766 1.9766 1.9840 1.9840 2.1150 2.1150 2.1198 2.1198 2.2549 2.2549 2.2870 2.2870 2.3920 2.3920 2.4118 2.4118 2.4767 2.4767 2.4841 2.4841 2.6186 2.6186 2.6188 2.6188 3.3054 3.3054 3.3076 3.3076 3.3906 3.3906 3.4094 3.4094 3.8205 3.8205 3.8211 3.8211 4.0974 4.0974 4.1046 4.1046 10.0048 10.0048 10.0063 10.0063 10.5508 10.5508 10.5509 10.5509 11.2103 11.2103 11.2110 11.2110 11.9996 11.9996 12.0016 12.0016 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 0.0185 0.0185 0.0110 0.0110 0.0000 0.0000 0.0000 0.0000 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 0.2717-0.2828 ( 7240 PWs) bands (ev): -20.2547 -20.2547 -20.2546 -20.2546 -20.0707 -20.0707 -20.0707 -20.0707 -16.9990 -16.9990 -16.9989 -16.9989 -9.4112 -9.4112 -9.4112 -9.4112 -5.5596 -5.5596 -5.5592 -5.5592 -4.8339 -4.8339 -4.8327 -4.8327 -3.3931 -3.3931 -3.3917 -3.3917 -1.9924 -1.9924 -1.9913 -1.9913 -1.5182 -1.5182 -1.5170 -1.5170 -1.1508 -1.1508 -1.1503 -1.1503 -1.0306 -1.0306 -1.0285 -1.0285 -0.3774 -0.3774 -0.3769 -0.3769 -0.0075 -0.0075 -0.0048 -0.0048 1.1314 1.1314 1.1340 1.1340 1.5356 1.5356 1.5621 1.5621 1.7605 1.7605 1.7714 1.7714 1.9892 1.9892 2.0030 2.0030 2.1203 2.1203 2.1316 2.1316 2.2711 2.2711 2.2890 2.2890 2.4125 2.4125 2.4290 2.4290 2.4651 2.4651 2.4982 2.4982 2.6737 2.6737 2.7048 2.7048 3.2016 3.2016 3.2067 3.2067 3.3679 3.3679 3.3783 3.3783 3.7596 3.7596 3.7635 3.7635 4.1294 4.1294 4.1348 4.1348 9.6614 9.6614 9.6654 9.6654 10.9730 10.9730 10.9754 10.9754 11.4792 11.4792 11.4803 11.4803 11.9544 11.9544 11.9550 11.9550 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 0.0018 0.0018 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 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 0.0291 ( 7232 PWs) bands (ev): -20.2451 -20.2451 -20.2451 -20.2451 -20.0798 -20.0798 -20.0798 -20.0798 -17.0007 -17.0007 -17.0007 -17.0007 -9.3999 -9.3999 -9.3999 -9.3999 -5.4439 -5.4439 -5.4439 -5.4439 -5.0483 -5.0483 -5.0483 -5.0483 -3.4100 -3.4100 -3.4100 -3.4100 -1.7473 -1.7473 -1.7473 -1.7473 -1.3548 -1.3548 -1.3548 -1.3548 -1.1650 -1.1650 -1.1650 -1.1650 -1.1091 -1.1091 -1.1091 -1.1091 -0.5413 -0.5413 -0.5413 -0.5413 -0.0909 -0.0909 -0.0909 -0.0909 1.1420 1.1420 1.1420 1.1420 1.4889 1.4889 1.4889 1.4889 1.7765 1.7765 1.7765 1.7765 2.0013 2.0013 2.0013 2.0013 2.0851 2.0851 2.0851 2.0851 2.2756 2.2756 2.2756 2.2756 2.3975 2.3975 2.3975 2.3975 2.4873 2.4873 2.4873 2.4873 2.7377 2.7377 2.7377 2.7377 3.2210 3.2210 3.2210 3.2210 3.5167 3.5167 3.5167 3.5167 3.7189 3.7189 3.7189 3.7189 4.1219 4.1219 4.1219 4.1219 9.7944 9.7944 9.7944 9.7944 10.8197 10.8197 10.8197 10.8197 11.6401 11.6401 11.6401 11.6401 12.2541 12.2541 12.2541 12.2541 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 0.0031 0.0031 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 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 0.2974 ( 7230 PWs) bands (ev): -20.2444 -20.2444 -20.2444 -20.2444 -20.0802 -20.0802 -20.0802 -20.0802 -17.0005 -17.0005 -17.0005 -17.0005 -9.4124 -9.4124 -9.4124 -9.4124 -5.4472 -5.4472 -5.4472 -5.4472 -5.0109 -5.0109 -5.0108 -5.0108 -3.4162 -3.4162 -3.4162 -3.4162 -1.7907 -1.7907 -1.7902 -1.7902 -1.3551 -1.3551 -1.3550 -1.3550 -1.1530 -1.1530 -1.1523 -1.1523 -1.1039 -1.1039 -1.1034 -1.1034 -0.5331 -0.5331 -0.5331 -0.5331 -0.0894 -0.0894 -0.0889 -0.0889 1.1378 1.1378 1.1392 1.1392 1.5188 1.5188 1.5256 1.5256 1.8045 1.8045 1.8195 1.8195 1.9791 1.9791 2.0007 2.0007 2.0861 2.0861 2.0918 2.0918 2.2727 2.2727 2.2804 2.2804 2.3988 2.3988 2.4024 2.4024 2.4718 2.4718 2.5122 2.5122 2.6326 2.6326 2.6571 2.6571 3.2521 3.2521 3.2540 3.2540 3.4602 3.4602 3.4690 3.4690 3.7595 3.7595 3.7670 3.7670 4.1369 4.1369 4.1380 4.1380 9.9743 9.9743 9.9788 9.9788 10.6403 10.6403 10.6461 10.6461 11.4408 11.4408 11.4419 11.4419 12.2869 12.2869 12.2929 12.2929 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 0.0010 0.0010 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5435-0.5074 ( 7224 PWs) bands (ev): -20.2436 -20.2436 -20.2436 -20.2436 -20.0806 -20.0806 -20.0806 -20.0806 -17.0003 -17.0003 -17.0003 -17.0003 -9.4248 -9.4248 -9.4248 -9.4248 -5.4504 -5.4504 -5.4504 -5.4504 -4.9733 -4.9733 -4.9733 -4.9733 -3.4215 -3.4215 -3.4215 -3.4215 -1.8360 -1.8360 -1.8360 -1.8360 -1.3547 -1.3547 -1.3547 -1.3547 -1.1419 -1.1419 -1.1419 -1.1419 -1.0962 -1.0962 -1.0962 -1.0962 -0.5243 -0.5243 -0.5243 -0.5243 -0.0873 -0.0873 -0.0873 -0.0873 1.1322 1.1322 1.1322 1.1322 1.5745 1.5745 1.5745 1.5745 1.8228 1.8228 1.8228 1.8228 2.0079 2.0079 2.0079 2.0079 2.0741 2.0741 2.0741 2.0741 2.2777 2.2777 2.2777 2.2777 2.4020 2.4020 2.4020 2.4020 2.4677 2.4677 2.4677 2.4677 2.5911 2.5911 2.5911 2.5911 3.3202 3.3202 3.3202 3.3202 3.3686 3.3686 3.3686 3.3686 3.8112 3.8112 3.8112 3.8112 4.1455 4.1455 4.1455 4.1455 10.1321 10.1321 10.1321 10.1321 10.7455 10.7455 10.7455 10.7455 11.0943 11.0943 11.0943 11.0943 12.0269 12.0269 12.0269 12.0269 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 0.0005 0.0005 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 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 4.0433 ev ! total energy = -758.05358304 Ry Harris-Foulkes estimate = -758.05358305 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -514.86838968 Ry hartree contribution = 340.68999307 Ry xc contribution = -251.50087011 Ry ewald contribution = -332.37370876 Ry smearing contrib. (-TS) = -0.00060757 Ry convergence has been achieved in 17 iterations Writing output data file Cu2H3ClO3.save init_run : 5.02s CPU 5.72s WALL ( 1 calls) electrons : 213.31s CPU 218.57s WALL ( 1 calls) Called by init_run: wfcinit : 4.19s CPU 4.48s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 181.47s CPU 184.22s WALL ( 17 calls) sum_band : 28.88s CPU 30.02s WALL ( 17 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 18 calls) v_h : 0.00s CPU 0.01s WALL ( 18 calls) v_xc : 0.10s CPU 0.10s WALL ( 18 calls) newd : 2.86s CPU 3.95s WALL ( 18 calls) mix_rho : 0.10s CPU 0.10s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.61s WALL ( 1050 calls) cegterg : 173.66s CPU 175.20s WALL ( 510 calls) Called by sum_band: sum_band:bec : 4.13s CPU 4.14s WALL ( 510 calls) addusdens : 1.82s CPU 2.66s WALL ( 17 calls) Called by *egterg: h_psi : 108.80s CPU 110.00s WALL ( 1798 calls) s_psi : 10.78s CPU 10.79s WALL ( 1798 calls) g_psi : 0.26s CPU 0.24s WALL ( 1258 calls) cdiaghg : 36.07s CPU 36.39s WALL ( 1768 calls) cegterg:over : 7.18s CPU 7.24s WALL ( 1258 calls) cegterg:upda : 5.59s CPU 5.57s WALL ( 1258 calls) cegterg:last : 2.42s CPU 2.44s WALL ( 510 calls) cdiaghg:chol : 2.26s CPU 2.24s WALL ( 1768 calls) cdiaghg:inve : 1.60s CPU 1.61s WALL ( 1768 calls) cdiaghg:para : 2.97s CPU 2.97s WALL ( 3536 calls) Called by h_psi: h_psi:vloc : 85.66s CPU 86.76s WALL ( 1798 calls) h_psi:vnl : 22.71s CPU 22.80s WALL ( 1798 calls) add_vuspsi : 11.97s CPU 11.96s WALL ( 1798 calls) General routines calbec : 14.90s CPU 15.06s WALL ( 2308 calls) fft : 0.31s CPU 0.33s WALL ( 542 calls) ffts : 0.04s CPU 0.04s WALL ( 140 calls) fftw : 95.76s CPU 97.25s WALL ( 743180 calls) interpolate : 0.10s CPU 0.10s WALL ( 140 calls) Parallel routines fft_scatter : 33.48s CPU 33.91s WALL ( 743862 calls) PWSCF : 3m44.57s CPU 3m57.15s WALL This run was terminated on: 17: 4:17 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=