Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:34:13 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Zn.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 band group 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 58 33 9 2516 1084 168 Max 59 34 10 2522 1109 175 Sum 2109 1211 353 90659 39541 6179 bravais-lattice index = 14 lattice parameter (alat) = 9.1288 a.u. unit-cell volume = 908.1448 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 4 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.128769 celldm(2)= 1.000000 celldm(3)= 1.294420 celldm(4)= 0.249239 celldm(5)= 0.249239 celldm(6)= 0.232692 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.232692 0.972551 0.000000 ) a(3) = ( 0.322619 0.254535 1.227457 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.239259 -0.213221 ) b(2) = ( 0.000000 1.028224 -0.213221 ) b(3) = ( 0.000000 0.000000 0.814693 ) 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Zn 12.00 65.40900 Zn( 1.00) C 4.00 12.01070 C( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2036731), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4073463), wk = 0.0100000 k( 4) = ( 0.0000000 0.2056448 -0.0426442), wk = 0.0200000 k( 5) = ( 0.0000000 0.2056448 0.1610290), wk = 0.0200000 k( 6) = ( 0.0000000 0.2056448 -0.4499904), wk = 0.0200000 k( 7) = ( 0.0000000 0.2056448 -0.2463173), wk = 0.0200000 k( 8) = ( 0.0000000 0.4112897 -0.0852883), wk = 0.0200000 k( 9) = ( 0.0000000 0.4112897 0.1183848), wk = 0.0200000 k( 10) = ( 0.0000000 0.4112897 -0.4926346), wk = 0.0200000 k( 11) = ( 0.0000000 0.4112897 -0.2889614), wk = 0.0200000 k( 12) = ( 0.2000000 -0.0478518 -0.0426442), wk = 0.0200000 k( 13) = ( 0.2000000 -0.0478518 0.1610290), wk = 0.0200000 k( 14) = ( 0.2000000 -0.0478518 -0.4499904), wk = 0.0200000 k( 15) = ( 0.2000000 -0.0478518 -0.2463173), wk = 0.0200000 k( 16) = ( 0.2000000 0.1577930 -0.0852883), wk = 0.0200000 k( 17) = ( 0.2000000 0.1577930 0.1183848), wk = 0.0200000 k( 18) = ( 0.2000000 0.1577930 -0.4926346), wk = 0.0200000 k( 19) = ( 0.2000000 0.1577930 -0.2889614), wk = 0.0200000 k( 20) = ( 0.2000000 0.3634378 -0.1279325), wk = 0.0200000 k( 21) = ( 0.2000000 0.3634378 0.0757407), wk = 0.0200000 k( 22) = ( 0.2000000 0.3634378 -0.5352787), wk = 0.0200000 k( 23) = ( 0.2000000 0.3634378 -0.3316056), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4591415 0.0426442), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4591415 0.2463173), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4591415 -0.3647021), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4591415 -0.1610290), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2534966 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2534966 0.2036731), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2534966 -0.4073463), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2534966 -0.2036731), wk = 0.0200000 k( 32) = ( 0.4000000 -0.0957036 -0.0852883), wk = 0.0200000 k( 33) = ( 0.4000000 -0.0957036 0.1183848), wk = 0.0200000 k( 34) = ( 0.4000000 -0.0957036 -0.4926346), wk = 0.0200000 k( 35) = ( 0.4000000 -0.0957036 -0.2889614), wk = 0.0200000 k( 36) = ( 0.4000000 0.1099412 -0.1279325), wk = 0.0200000 k( 37) = ( 0.4000000 0.1099412 0.0757407), wk = 0.0200000 k( 38) = ( 0.4000000 0.1099412 -0.5352787), wk = 0.0200000 k( 39) = ( 0.4000000 0.1099412 -0.3316056), wk = 0.0200000 k( 40) = ( 0.4000000 0.3155860 -0.1705766), wk = 0.0200000 k( 41) = ( 0.4000000 0.3155860 0.0330965), wk = 0.0200000 k( 42) = ( 0.4000000 0.3155860 -0.5779229), wk = 0.0200000 k( 43) = ( 0.4000000 0.3155860 -0.3742497), wk = 0.0200000 k( 44) = ( 0.4000000 -0.5069933 -0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.5069933 0.2036731), wk = 0.0200000 k( 46) = ( 0.4000000 -0.5069933 -0.4073463), wk = 0.0200000 k( 47) = ( 0.4000000 -0.5069933 -0.2036731), wk = 0.0200000 k( 48) = ( 0.4000000 -0.3013485 -0.0426442), wk = 0.0200000 k( 49) = ( 0.4000000 -0.3013485 0.1610290), wk = 0.0200000 k( 50) = ( 0.4000000 -0.3013485 -0.4499904), wk = 0.0200000 k( 51) = ( 0.4000000 -0.3013485 -0.2463173), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0200000 k( 12) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0200000 k( 14) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0200000 k( 15) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 18) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0200000 k( 20) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 22) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2000000 -0.2500000), wk = 0.0200000 k( 32) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0200000 k( 33) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0200000 k( 34) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0200000 k( 35) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0200000 k( 36) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0200000 k( 37) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0200000 k( 38) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 39) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0200000 k( 40) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 41) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 42) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 43) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 46) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 47) = ( 0.4000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 48) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0200000 k( 49) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 50) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 51) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0200000 Dense grid: 90659 G-vectors FFT dimensions: ( 54, 54, 72) Smooth grid: 39541 G-vectors FFT dimensions: ( 40, 40, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 286, 68) NL pseudopotentials 0.34 Mb ( 143, 154) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2522) G-vector shells 0.02 Mb ( 2465) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.19 Mb ( 286, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.32 Mb ( 154, 2, 68) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 55.99637, renormalised to 56.00000 Starting wfc are 90 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 4.0 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 19.1 secs total energy = -331.74029818 Ry Harris-Foulkes estimate = -332.97900168 Ry estimated scf accuracy < 1.88822174 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-03, avg # of iterations = 3.9 total cpu time spent up to now is 34.3 secs total energy = -332.11893981 Ry Harris-Foulkes estimate = -332.68300274 Ry estimated scf accuracy < 1.05937807 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-03, avg # of iterations = 2.6 total cpu time spent up to now is 44.4 secs total energy = -332.30633712 Ry Harris-Foulkes estimate = -332.31630858 Ry estimated scf accuracy < 0.02359071 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-05, avg # of iterations = 4.9 total cpu time spent up to now is 61.8 secs total energy = -332.37474740 Ry Harris-Foulkes estimate = -332.39732325 Ry estimated scf accuracy < 0.05818905 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-05, avg # of iterations = 3.5 total cpu time spent up to now is 73.5 secs total energy = -332.37921420 Ry Harris-Foulkes estimate = -332.38206047 Ry estimated scf accuracy < 0.00582359 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 4.0 total cpu time spent up to now is 86.1 secs total energy = -332.38048923 Ry Harris-Foulkes estimate = -332.38095792 Ry estimated scf accuracy < 0.00102900 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 3.8 total cpu time spent up to now is 97.4 secs total energy = -332.38071015 Ry Harris-Foulkes estimate = -332.38072901 Ry estimated scf accuracy < 0.00004248 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-08, avg # of iterations = 4.0 total cpu time spent up to now is 113.0 secs total energy = -332.38075352 Ry Harris-Foulkes estimate = -332.38076168 Ry estimated scf accuracy < 0.00002282 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-08, avg # of iterations = 2.0 total cpu time spent up to now is 122.8 secs total energy = -332.38075493 Ry Harris-Foulkes estimate = -332.38075619 Ry estimated scf accuracy < 0.00000332 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-09, avg # of iterations = 3.0 total cpu time spent up to now is 135.6 secs total energy = -332.38075617 Ry Harris-Foulkes estimate = -332.38075625 Ry estimated scf accuracy < 0.00000023 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-10, avg # of iterations = 2.6 total cpu time spent up to now is 145.9 secs total energy = -332.38075619 Ry Harris-Foulkes estimate = -332.38075621 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-11, avg # of iterations = 3.0 total cpu time spent up to now is 158.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4923 PWs) bands (ev): -20.0179 -20.0179 -19.7979 -19.7979 -17.5132 -17.5132 -17.4263 -17.4263 -12.6622 -12.6622 -9.8281 -9.8281 -7.3328 -7.3328 -6.5346 -6.5346 -5.4632 -5.4632 -5.4010 -5.4010 -4.9522 -4.9522 -4.6491 -4.6491 -4.0995 -4.0995 -3.5033 -3.5033 -3.0890 -3.0890 -2.8990 -2.8990 -2.7391 -2.7391 -2.4236 -2.4236 -2.3593 -2.3593 -2.1830 -2.1830 -2.0555 -2.0555 -1.3275 -1.3275 -0.4462 -0.4462 0.0824 0.0824 0.1081 0.1081 0.5657 0.5657 0.6729 0.6729 0.7206 0.7206 6.1901 6.1901 6.5235 6.5235 6.5712 6.5712 9.8171 9.8171 9.9755 9.9755 10.7522 10.7522 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 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 0.2037 ( 4916 PWs) bands (ev): -19.9881 -19.9881 -19.8300 -19.8299 -17.5014 -17.5005 -17.4387 -17.4378 -12.6686 -12.6686 -9.8045 -9.8044 -7.2194 -7.2184 -6.6312 -6.6297 -5.5033 -5.4990 -5.4507 -5.4470 -4.8882 -4.8758 -4.5810 -4.5639 -4.1168 -4.1098 -3.6842 -3.6708 -3.1687 -3.1410 -3.0620 -2.9369 -2.8067 -2.7260 -2.5370 -2.5167 -2.4731 -2.4290 -2.0244 -2.0143 -1.6754 -1.6255 -1.3762 -1.3560 -0.4821 -0.4809 -0.0677 -0.0672 0.1895 0.1989 0.6070 0.6128 0.7059 0.7076 0.7318 0.7338 6.2111 6.2126 6.5264 6.5290 6.8800 6.8830 8.8774 8.8804 10.2683 10.2738 10.6296 10.6316 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 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 0.0000-0.4073 ( 4942 PWs) bands (ev): -19.9307 -19.9307 -19.8897 -19.8897 -17.4785 -17.4785 -17.4603 -17.4603 -12.6750 -12.6750 -9.7806 -9.7806 -7.0254 -7.0254 -6.8049 -6.8049 -5.5327 -5.5327 -5.5003 -5.5003 -4.8032 -4.8032 -4.4969 -4.4969 -4.0995 -4.0995 -3.8814 -3.8814 -3.1876 -3.1876 -3.0735 -3.0735 -2.9361 -2.9361 -2.5395 -2.5395 -2.3779 -2.3779 -1.7336 -1.7336 -1.5912 -1.5912 -1.3561 -1.3561 -0.5267 -0.5267 -0.1659 -0.1659 0.2249 0.2249 0.6185 0.6185 0.7319 0.7319 0.7990 0.7990 6.2372 6.2372 6.5671 6.5671 7.3726 7.3726 8.0785 8.0785 10.2995 10.2995 10.6082 10.6082 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 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 0.2056-0.0426 ( 4919 PWs) bands (ev): -19.9951 -19.9950 -19.8043 -19.8038 -17.5212 -17.5203 -17.4445 -17.4439 -12.6695 -12.6695 -9.8538 -9.8537 -7.2280 -7.2269 -6.5022 -6.4990 -5.5267 -5.5184 -5.4424 -5.4410 -4.9344 -4.9251 -4.6810 -4.6647 -4.1026 -4.0960 -3.5334 -3.5183 -3.1394 -3.0939 -2.9698 -2.8572 -2.7357 -2.6656 -2.4602 -2.4400 -2.3963 -2.3441 -2.2487 -2.2116 -1.9304 -1.8468 -1.4041 -1.3884 -0.4481 -0.4405 -0.0439 -0.0394 0.1369 0.1455 0.5559 0.5599 0.7041 0.7081 0.7837 0.7927 6.2140 6.2148 6.5857 6.5865 6.8671 6.8684 9.6558 9.6584 10.0425 10.0453 10.2585 10.2631 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 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 0.2056 0.1610 ( 4933 PWs) bands (ev): -19.9835 -19.9834 -19.8158 -19.8152 -17.5241 -17.5233 -17.4438 -17.4431 -12.6666 -12.6665 -9.8552 -9.8551 -7.1842 -7.1837 -6.5335 -6.5305 -5.5736 -5.5648 -5.4136 -5.4127 -4.9175 -4.9009 -4.6922 -4.6812 -4.1079 -4.1006 -3.5718 -3.5575 -3.1193 -3.0774 -3.0404 -2.9334 -2.7372 -2.6974 -2.4763 -2.4520 -2.3861 -2.3331 -2.0413 -2.0186 -1.8878 -1.8601 -1.4342 -1.4301 -0.4489 -0.4418 -0.0830 -0.0789 0.1056 0.1089 0.5764 0.5796 0.6691 0.6749 0.7795 0.7870 6.1921 6.1932 6.6035 6.6048 7.1442 7.1457 9.0013 9.0036 10.1129 10.1178 10.7215 10.7240 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 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 0.2056-0.4500 ( 4942 PWs) bands (ev): -19.9266 -19.9265 -19.8754 -19.8748 -17.5074 -17.5065 -17.4598 -17.4591 -12.6742 -12.6741 -9.8307 -9.8306 -6.9755 -6.9743 -6.7205 -6.7184 -5.6214 -5.6095 -5.4687 -5.4650 -4.8166 -4.8094 -4.5866 -4.5802 -4.1065 -4.0971 -3.8184 -3.8094 -3.1946 -3.1536 -3.0669 -2.9655 -2.9128 -2.7880 -2.5572 -2.5110 -2.3610 -2.3286 -1.8235 -1.7840 -1.6468 -1.6218 -1.4792 -1.4639 -0.4820 -0.4747 -0.1593 -0.1553 0.1470 0.1531 0.6176 0.6256 0.6973 0.7044 0.8052 0.8118 6.2788 6.2798 6.5898 6.5909 7.5410 7.5418 8.3226 8.3257 9.9529 9.9550 10.8479 10.8534 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 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 0.2056-0.2463 ( 4939 PWs) bands (ev): -19.9532 -19.9531 -19.8488 -19.8485 -17.5030 -17.5020 -17.4621 -17.4613 -12.6771 -12.6770 -9.8295 -9.8294 -7.0607 -7.0591 -6.6472 -6.6445 -5.5796 -5.5679 -5.4960 -5.4906 -4.8327 -4.8274 -4.5688 -4.5577 -4.1312 -4.1205 -3.7659 -3.7511 -3.1548 -3.1067 -3.0863 -2.9848 -2.8881 -2.8041 -2.5281 -2.4742 -2.4198 -2.3883 -1.9428 -1.9063 -1.7275 -1.6574 -1.4081 -1.3789 -0.4755 -0.4679 -0.1496 -0.1455 0.2114 0.2206 0.6173 0.6217 0.7167 0.7227 0.7974 0.8040 6.3125 6.3132 6.5493 6.5511 7.1143 7.1168 8.9094 8.9135 9.9148 9.9165 10.5976 10.6080 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 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 0.4113-0.0853 ( 4930 PWs) bands (ev): -19.9522 -19.9521 -19.8196 -19.8192 -17.5411 -17.5405 -17.4661 -17.4657 -12.6798 -12.6798 -9.8949 -9.8948 -7.0284 -7.0272 -6.4882 -6.4851 -5.6343 -5.6297 -5.4887 -5.4881 -4.9217 -4.9155 -4.6453 -4.6363 -4.1209 -4.1167 -3.5908 -3.5833 -3.1482 -3.0951 -2.9398 -2.8912 -2.7157 -2.6824 -2.5263 -2.5099 -2.4105 -2.3499 -2.0158 -1.9724 -1.9428 -1.8837 -1.5365 -1.5173 -0.5110 -0.5054 -0.1489 -0.1444 0.1929 0.1951 0.5406 0.5444 0.8002 0.8107 0.8486 0.8599 6.2620 6.2625 6.7049 6.7053 7.5732 7.5742 9.0220 9.0232 9.6546 9.6581 10.2173 10.2192 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 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 0.4113 0.1184 ( 4937 PWs) bands (ev): -19.9499 -19.9495 -19.8208 -19.8202 -17.5510 -17.5503 -17.4597 -17.4592 -12.6734 -12.6733 -9.9044 -9.9042 -7.0570 -7.0557 -6.4459 -6.4419 -5.6899 -5.6890 -5.4299 -5.4265 -4.8390 -4.8173 -4.7797 -4.7715 -4.1036 -4.0925 -3.6074 -3.5964 -3.1650 -3.0581 -2.9439 -2.8620 -2.7197 -2.6412 -2.4549 -2.3963 -2.2447 -2.2308 -2.1471 -2.0804 -1.9651 -1.9450 -1.5669 -1.5513 -0.5524 -0.5443 -0.0701 -0.0673 0.0926 0.0969 0.4956 0.4980 0.7633 0.7711 0.8846 0.8907 6.2544 6.2549 6.6913 6.6921 7.6680 7.6685 9.1446 9.1464 9.4824 9.4886 10.5007 10.5036 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 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 0.4113-0.4926 ( 4931 PWs) bands (ev): -19.9204 -19.9204 -19.8504 -19.8500 -17.5508 -17.5503 -17.4611 -17.4609 -12.6729 -12.6729 -9.9008 -9.9007 -6.9882 -6.9876 -6.4919 -6.4904 -5.7410 -5.7351 -5.4196 -5.4188 -4.8352 -4.8313 -4.6745 -4.6669 -4.1353 -4.1293 -3.7341 -3.7328 -3.1437 -3.0869 -2.9882 -2.8843 -2.7098 -2.6581 -2.4457 -2.4104 -2.2904 -2.2622 -2.0076 -1.9578 -1.8598 -1.8261 -1.6081 -1.6051 -0.5821 -0.5781 -0.0776 -0.0749 0.0892 0.0927 0.5032 0.5051 0.7476 0.7525 0.9004 0.9036 6.3140 6.3146 6.6525 6.6534 7.8471 7.8474 8.9226 8.9253 9.4994 9.5005 10.3957 10.3987 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 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 0.4113-0.2890 ( 4941 PWs) bands (ev): -19.9245 -19.9242 -19.8477 -19.8476 -17.5409 -17.5403 -17.4679 -17.4675 -12.6794 -12.6793 -9.8915 -9.8913 -6.9454 -6.9445 -6.5525 -6.5519 -5.6933 -5.6839 -5.4786 -5.4748 -4.8161 -4.8111 -4.6678 -4.6590 -4.1126 -4.0987 -3.7401 -3.7216 -3.1866 -3.0958 -2.9628 -2.8928 -2.8422 -2.7199 -2.4865 -2.4386 -2.3524 -2.2796 -1.9981 -1.9449 -1.8244 -1.7698 -1.5852 -1.5786 -0.5237 -0.5212 -0.1223 -0.1201 0.1663 0.1713 0.5339 0.5383 0.7898 0.7990 0.8590 0.8625 6.3225 6.3235 6.6623 6.6634 7.7500 7.7512 8.9403 8.9463 9.3016 9.3038 10.7047 10.7156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0479-0.0426 ( 4919 PWs) bands (ev): -19.9951 -19.9950 -19.8043 -19.8038 -17.5212 -17.5203 -17.4445 -17.4439 -12.6695 -12.6695 -9.8538 -9.8537 -7.2280 -7.2269 -6.5022 -6.4990 -5.5267 -5.5184 -5.4424 -5.4410 -4.9344 -4.9251 -4.6810 -4.6647 -4.1026 -4.0960 -3.5334 -3.5183 -3.1394 -3.0939 -2.9698 -2.8572 -2.7357 -2.6656 -2.4602 -2.4400 -2.3963 -2.3441 -2.2487 -2.2116 -1.9304 -1.8468 -1.4041 -1.3884 -0.4481 -0.4405 -0.0439 -0.0393 0.1369 0.1455 0.5559 0.5599 0.7041 0.7081 0.7837 0.7927 6.2140 6.2148 6.5857 6.5865 6.8671 6.8684 9.6558 9.6584 10.0425 10.0453 10.2585 10.2631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0479 0.1610 ( 4933 PWs) bands (ev): -19.9835 -19.9834 -19.8158 -19.8152 -17.5241 -17.5233 -17.4438 -17.4431 -12.6666 -12.6665 -9.8552 -9.8551 -7.1842 -7.1837 -6.5335 -6.5305 -5.5736 -5.5648 -5.4136 -5.4127 -4.9175 -4.9009 -4.6922 -4.6812 -4.1079 -4.1006 -3.5718 -3.5575 -3.1193 -3.0774 -3.0404 -2.9334 -2.7372 -2.6973 -2.4763 -2.4520 -2.3861 -2.3331 -2.0413 -2.0186 -1.8878 -1.8602 -1.4342 -1.4301 -0.4489 -0.4418 -0.0830 -0.0789 0.1056 0.1088 0.5764 0.5796 0.6691 0.6749 0.7795 0.7870 6.1921 6.1932 6.6035 6.6049 7.1442 7.1457 9.0013 9.0036 10.1129 10.1178 10.7214 10.7239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0479-0.4500 ( 4942 PWs) bands (ev): -19.9266 -19.9265 -19.8754 -19.8748 -17.5074 -17.5065 -17.4599 -17.4591 -12.6742 -12.6741 -9.8307 -9.8306 -6.9755 -6.9743 -6.7205 -6.7183 -5.6214 -5.6095 -5.4687 -5.4650 -4.8166 -4.8094 -4.5866 -4.5802 -4.1065 -4.0971 -3.8184 -3.8094 -3.1946 -3.1536 -3.0669 -2.9655 -2.9128 -2.7880 -2.5572 -2.5110 -2.3610 -2.3286 -1.8235 -1.7840 -1.6468 -1.6218 -1.4792 -1.4639 -0.4820 -0.4747 -0.1593 -0.1553 0.1469 0.1531 0.6176 0.6256 0.6973 0.7044 0.8052 0.8118 6.2788 6.2798 6.5898 6.5909 7.5410 7.5418 8.3226 8.3257 9.9529 9.9550 10.8479 10.8534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0479-0.2463 ( 4939 PWs) bands (ev): -19.9532 -19.9531 -19.8488 -19.8485 -17.5030 -17.5020 -17.4621 -17.4613 -12.6771 -12.6770 -9.8295 -9.8294 -7.0607 -7.0591 -6.6472 -6.6445 -5.5796 -5.5679 -5.4960 -5.4906 -4.8327 -4.8274 -4.5688 -4.5578 -4.1312 -4.1205 -3.7659 -3.7511 -3.1548 -3.1067 -3.0863 -2.9848 -2.8881 -2.8041 -2.5281 -2.4742 -2.4198 -2.3883 -1.9428 -1.9063 -1.7275 -1.6574 -1.4081 -1.3789 -0.4755 -0.4679 -0.1496 -0.1455 0.2114 0.2206 0.6173 0.6217 0.7167 0.7227 0.7974 0.8041 6.3125 6.3132 6.5493 6.5511 7.1143 7.1168 8.9094 8.9135 9.9148 9.9165 10.5976 10.6080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1578-0.0853 ( 4934 PWs) bands (ev): -19.9724 -19.9722 -19.8114 -19.8108 -17.5142 -17.5132 -17.4762 -17.4754 -12.6709 -12.6709 -9.8791 -9.8790 -7.1254 -7.1235 -6.4841 -6.4801 -5.6152 -5.6061 -5.4701 -5.4614 -4.8623 -4.8552 -4.6668 -4.6390 -4.0824 -4.0728 -3.5972 -3.5794 -3.1442 -3.1119 -3.0159 -2.8982 -2.8045 -2.7827 -2.5430 -2.5356 -2.3956 -2.2677 -2.1803 -2.1538 -1.8845 -1.7854 -1.4086 -1.3812 -0.4925 -0.4849 -0.1495 -0.1389 0.2421 0.2459 0.5822 0.5828 0.7314 0.7383 0.8139 0.8274 6.3570 6.3585 6.6864 6.6873 6.8822 6.8829 9.7625 9.7657 9.9402 9.9420 10.1512 10.1609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1578 0.1184 ( 4949 PWs) bands (ev): -19.9775 -19.9774 -19.8043 -19.8036 -17.5232 -17.5220 -17.4713 -17.4709 -12.6579 -12.6578 -9.9068 -9.9067 -7.1519 -7.1511 -6.4512 -6.4482 -5.5752 -5.5678 -5.4484 -5.4425 -4.8898 -4.8824 -4.8082 -4.7925 -3.9973 -3.9919 -3.5056 -3.4805 -3.1536 -3.1016 -3.0102 -2.9470 -2.7716 -2.7271 -2.4650 -2.4230 -2.3275 -2.2781 -2.1182 -2.0100 -1.9740 -1.9340 -1.4866 -1.4736 -0.5010 -0.4939 -0.0980 -0.0864 0.1546 0.1580 0.4981 0.5007 0.6683 0.6785 0.8036 0.8118 6.2789 6.2806 6.7391 6.7402 7.1986 7.1991 9.0232 9.0258 10.1506 10.1529 10.6547 10.6552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1578-0.4926 ( 4943 PWs) bands (ev): -19.9338 -19.9337 -19.8498 -19.8492 -17.5286 -17.5279 -17.4662 -17.4651 -12.6689 -12.6688 -9.8672 -9.8671 -6.9742 -6.9728 -6.6138 -6.6118 -5.6592 -5.6491 -5.4792 -5.4740 -4.8312 -4.8139 -4.6968 -4.6821 -4.0651 -4.0553 -3.7111 -3.6982 -3.2228 -3.1617 -3.1059 -2.9608 -2.7742 -2.7170 -2.5332 -2.4586 -2.3711 -2.3430 -1.8156 -1.7793 -1.7460 -1.7223 -1.5816 -1.5698 -0.4450 -0.4401 -0.0456 -0.0375 0.0095 0.0119 0.5589 0.5621 0.6698 0.6874 0.8363 0.8401 6.3580 6.3597 6.7403 6.7409 7.6909 7.6933 8.2746 8.2772 10.0189 10.0194 10.4528 10.4575 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1578-0.2890 ( 4938 PWs) bands (ev): -19.9203 -19.9199 -19.8653 -19.8649 -17.5209 -17.5209 -17.4695 -17.4683 -12.6817 -12.6816 -9.8396 -9.8394 -6.8993 -6.8969 -6.6952 -6.6916 -5.6954 -5.6842 -5.5012 -5.4940 -4.7617 -4.7605 -4.5442 -4.5365 -4.1731 -4.1573 -3.8199 -3.8098 -3.2067 -3.1498 -3.0615 -2.9386 -2.9118 -2.8435 -2.5598 -2.5447 -2.3392 -2.2675 -1.8713 -1.8624 -1.8299 -1.7526 -1.4200 -1.3959 -0.4553 -0.4488 -0.1625 -0.1578 0.1832 0.1902 0.6424 0.6467 0.7356 0.7507 0.8400 0.8439 6.4517 6.4529 6.6639 6.6658 7.1551 7.1576 8.9164 8.9202 9.9022 9.9072 10.5739 10.5854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3634-0.1279 ( 4946 PWs) bands (ev): -19.9333 -19.9328 -19.8220 -19.8215 -17.5523 -17.5519 -17.4808 -17.4797 -12.6809 -12.6809 -9.9127 -9.9125 -6.9208 -6.9190 -6.4689 -6.4651 -5.7517 -5.7443 -5.5055 -5.4965 -4.8306 -4.8255 -4.6230 -4.6046 -4.1634 -4.1494 -3.6529 -3.6387 -3.1437 -3.0847 -2.9877 -2.9386 -2.8599 -2.6829 -2.5479 -2.5233 -2.3392 -2.1816 -2.0929 -2.0434 -1.9400 -1.8840 -1.5153 -1.4891 -0.5282 -0.5259 -0.2325 -0.2231 0.2370 0.2425 0.5685 0.5758 0.8390 0.8439 0.8858 0.8935 6.4303 6.4322 6.7798 6.7810 7.4524 7.4540 9.3402 9.3451 9.7905 9.7921 10.1961 10.2085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3634 0.0757 ( 4933 PWs) bands (ev): -19.9439 -19.9436 -19.8096 -19.8090 -17.5387 -17.5381 -17.4980 -17.4974 -12.6622 -12.6620 -9.9607 -9.9605 -6.9913 -6.9895 -6.3864 -6.3823 -5.6859 -5.6821 -5.4793 -5.4693 -4.9303 -4.9251 -4.7715 -4.7471 -3.9570 -3.9515 -3.5295 -3.5200 -3.1579 -3.1191 -2.9655 -2.9187 -2.7353 -2.6622 -2.4979 -2.4732 -2.4123 -2.3221 -2.0530 -2.0179 -1.9311 -1.9043 -1.5854 -1.5620 -0.5965 -0.5914 -0.2327 -0.2232 0.2200 0.2249 0.5190 0.5251 0.7583 0.7683 0.8638 0.8733 6.3727 6.3744 6.8146 6.8150 7.6279 7.6293 9.2157 9.2200 9.7352 9.7433 10.3844 10.3911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3634-0.5353 ( 4945 PWs) bands (ev): -19.9214 -19.9210 -19.8319 -19.8313 -17.5564 -17.5560 -17.4827 -17.4818 -12.6650 -12.6649 -9.9420 -9.9419 -6.9419 -6.9402 -6.4132 -6.4110 -5.7535 -5.7487 -5.4767 -5.4666 -4.8811 -4.8634 -4.7530 -4.7381 -4.0118 -4.0076 -3.6560 -3.6489 -3.1634 -3.1267 -3.0233 -2.9324 -2.7119 -2.6621 -2.4191 -2.3944 -2.2597 -2.2223 -2.0942 -2.0252 -1.8364 -1.7991 -1.6751 -1.6572 -0.5742 -0.5702 -0.1648 -0.1593 0.1525 0.1556 0.4623 0.4678 0.7331 0.7440 0.9039 0.9083 6.4425 6.4443 6.7861 6.7866 7.9589 7.9616 8.7744 8.7762 9.6094 9.6136 10.5256 10.5327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3634-0.3316 ( 4938 PWs) bands (ev): -19.9018 -19.9012 -19.8530 -19.8529 -17.5649 -17.5645 -17.4707 -17.4694 -12.6837 -12.6835 -9.8938 -9.8937 -6.8482 -6.8460 -6.5237 -6.5216 -5.8090 -5.8008 -5.5007 -5.4933 -4.7465 -4.7333 -4.6437 -4.6341 -4.1955 -4.1827 -3.7721 -3.7634 -3.2774 -3.1879 -2.9578 -2.8105 -2.7612 -2.7035 -2.4775 -2.4334 -2.3157 -2.2583 -2.0261 -1.9468 -1.8465 -1.8137 -1.6106 -1.5964 -0.4933 -0.4921 -0.1263 -0.1227 0.1185 0.1229 0.5214 0.5269 0.8122 0.8262 0.9257 0.9313 6.5198 6.5219 6.7281 6.7297 7.7047 7.7073 9.1113 9.1187 9.3501 9.3569 10.4318 10.4403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4591 0.0426 ( 4936 PWs) bands (ev): -19.9364 -19.9360 -19.8173 -19.8167 -17.5680 -17.5676 -17.4666 -17.4655 -12.6866 -12.6866 -9.9077 -9.9075 -6.9371 -6.9360 -6.4205 -6.4175 -5.7662 -5.7643 -5.4937 -5.4864 -4.8596 -4.8441 -4.6802 -4.6639 -4.2277 -4.2129 -3.5927 -3.5885 -3.2152 -3.1016 -2.9061 -2.8638 -2.7136 -2.6054 -2.4889 -2.4196 -2.3621 -2.2826 -2.0867 -2.0399 -1.8759 -1.8253 -1.6314 -1.6093 -0.4998 -0.4927 -0.2133 -0.2094 0.1388 0.1435 0.5484 0.5503 0.8294 0.8373 0.9186 0.9269 6.3748 6.3762 6.7159 6.7169 7.8974 7.8986 8.9280 8.9302 9.8090 9.8132 10.2568 10.2729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4591 0.2463 ( 4950 PWs) bands (ev): -19.9226 -19.9220 -19.8314 -19.8309 -17.5453 -17.5448 -17.4909 -17.4899 -12.6733 -12.6732 -9.9478 -9.9476 -6.8587 -6.8573 -6.4915 -6.4899 -5.7001 -5.6981 -5.5196 -5.5095 -4.9098 -4.9036 -4.6907 -4.6784 -4.0644 -4.0525 -3.6143 -3.5992 -3.1330 -3.1022 -3.0133 -2.9230 -2.7595 -2.7194 -2.4805 -2.4525 -2.3598 -2.3423 -1.9554 -1.9151 -1.8803 -1.8533 -1.6052 -1.5903 -0.5437 -0.5367 -0.2974 -0.2905 0.2128 0.2211 0.5647 0.5674 0.7962 0.8042 0.8595 0.8642 6.3860 6.3873 6.6937 6.6943 7.9331 7.9347 9.1673 9.1727 9.5272 9.5314 10.3925 10.3995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4591-0.3647 ( 4944 PWs) bands (ev): -19.9067 -19.9061 -19.8465 -19.8463 -17.5476 -17.5471 -17.4912 -17.4903 -12.6676 -12.6675 -9.9575 -9.9574 -6.8606 -6.8585 -6.4713 -6.4689 -5.7384 -5.7333 -5.4860 -5.4746 -4.8868 -4.8799 -4.7228 -4.7203 -3.9923 -3.9834 -3.7167 -3.7029 -3.1393 -3.0672 -3.0430 -2.9221 -2.7445 -2.7122 -2.4512 -2.3684 -2.3002 -2.2688 -2.0328 -1.9906 -1.8285 -1.7803 -1.6457 -1.6345 -0.5807 -0.5755 -0.2622 -0.2582 0.1951 0.2033 0.5177 0.5207 0.7769 0.7816 0.8637 0.8701 6.4375 6.4391 6.6382 6.6389 7.9827 7.9845 9.2328 9.2367 9.6823 9.6875 10.3639 10.3699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4591-0.1610 ( 4950 PWs) bands (ev): -19.9252 -19.9248 -19.8279 -19.8272 -17.5698 -17.5694 -17.4674 -17.4663 -12.6810 -12.6809 -9.9175 -9.9173 -6.9376 -6.9359 -6.3972 -6.3929 -5.7984 -5.7971 -5.4694 -5.4612 -4.8618 -4.8457 -4.6746 -4.6626 -4.2122 -4.2014 -3.6461 -3.6398 -3.2206 -3.1117 -2.9172 -2.8544 -2.6770 -2.6135 -2.4254 -2.3738 -2.2395 -2.2018 -2.1484 -2.1342 -1.8405 -1.8055 -1.6763 -1.6544 -0.5092 -0.5035 -0.2151 -0.2094 0.1209 0.1271 0.5172 0.5199 0.8176 0.8241 0.9088 0.9144 6.4286 6.4303 6.6556 6.6568 7.9524 7.9542 9.1385 9.1394 9.5417 9.5462 10.3311 10.3398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2535-0.0000 ( 4928 PWs) bands (ev): -19.9754 -19.9754 -19.8058 -19.8051 -17.5458 -17.5458 -17.4467 -17.4456 -12.6800 -12.6800 -9.8723 -9.8723 -7.1232 -7.1222 -6.4441 -6.4401 -5.6393 -5.6388 -5.4447 -5.4367 -4.9340 -4.9190 -4.7149 -4.7007 -4.1908 -4.1813 -3.5031 -3.5016 -3.1639 -3.0539 -2.9092 -2.8919 -2.7292 -2.6710 -2.4493 -2.3974 -2.2197 -2.2127 -2.1900 -2.1726 -1.9720 -1.9233 -1.4967 -1.4930 -0.3886 -0.3868 -0.1471 -0.1451 0.0480 0.0487 0.6005 0.6019 0.7665 0.7725 0.7958 0.7964 6.2449 6.2458 6.5810 6.5817 7.3461 7.3464 9.3434 9.3475 10.0548 10.0564 10.5295 10.5303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2535 0.2037 ( 4950 PWs) bands (ev): -19.9512 -19.9510 -19.8312 -19.8306 -17.5318 -17.5312 -17.4616 -17.4606 -12.6767 -12.6766 -9.8824 -9.8823 -7.0149 -7.0136 -6.5373 -6.5343 -5.6397 -5.6350 -5.4733 -5.4624 -4.9082 -4.8993 -4.6465 -4.6381 -4.1652 -4.1521 -3.6308 -3.6237 -3.1363 -3.0685 -3.0266 -2.9332 -2.7805 -2.6755 -2.5233 -2.4616 -2.3675 -2.3264 -2.0077 -1.9662 -1.7819 -1.7248 -1.5187 -1.4979 -0.4302 -0.4277 -0.2536 -0.2506 0.1476 0.1564 0.6198 0.6221 0.7438 0.7488 0.7870 0.7920 6.3081 6.3090 6.5345 6.5354 7.5110 7.5119 9.0682 9.0699 9.9548 9.9610 10.4947 10.5046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2535-0.4073 ( 4946 PWs) bands (ev): -19.8944 -19.8937 -19.8892 -19.8892 -17.4979 -17.4966 -17.4962 -17.4959 -12.6733 -12.6733 -9.8922 -9.8921 -6.7705 -6.7680 -6.7668 -6.7635 -5.6299 -5.6255 -5.5203 -5.5086 -4.7875 -4.7833 -4.6918 -4.6876 -4.0243 -4.0174 -3.8293 -3.8046 -3.1716 -3.1372 -3.0245 -2.9781 -2.9020 -2.7884 -2.4906 -2.4410 -2.3543 -2.3215 -1.8709 -1.8138 -1.7391 -1.7294 -1.4747 -1.4583 -0.4742 -0.4696 -0.2810 -0.2794 0.1848 0.1920 0.6308 0.6328 0.7412 0.7419 0.7659 0.7775 6.3810 6.3812 6.4862 6.4874 7.6976 7.6986 8.7859 8.7898 9.8971 9.8974 10.7932 10.8023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2535-0.2037 ( 4950 PWs) bands (ev): -19.9512 -19.9510 -19.8312 -19.8306 -17.5318 -17.5312 -17.4616 -17.4606 -12.6767 -12.6766 -9.8824 -9.8823 -7.0149 -7.0136 -6.5373 -6.5343 -5.6397 -5.6350 -5.4733 -5.4624 -4.9082 -4.8993 -4.6465 -4.6381 -4.1652 -4.1521 -3.6308 -3.6237 -3.1363 -3.0685 -3.0266 -2.9332 -2.7805 -2.6755 -2.5233 -2.4616 -2.3675 -2.3264 -2.0077 -1.9662 -1.7819 -1.7248 -1.5187 -1.4979 -0.4302 -0.4277 -0.2536 -0.2506 0.1476 0.1564 0.6198 0.6221 0.7438 0.7488 0.7870 0.7920 6.3081 6.3090 6.5345 6.5354 7.5110 7.5119 9.0682 9.0699 9.9548 9.9610 10.4947 10.5046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0957-0.0853 ( 4930 PWs) bands (ev): -19.9522 -19.9521 -19.8196 -19.8191 -17.5411 -17.5405 -17.4661 -17.4657 -12.6798 -12.6798 -9.8949 -9.8948 -7.0284 -7.0272 -6.4882 -6.4851 -5.6343 -5.6298 -5.4887 -5.4881 -4.9217 -4.9155 -4.6453 -4.6363 -4.1209 -4.1167 -3.5908 -3.5833 -3.1482 -3.0951 -2.9398 -2.8912 -2.7157 -2.6824 -2.5263 -2.5099 -2.4105 -2.3499 -2.0158 -1.9724 -1.9428 -1.8837 -1.5365 -1.5173 -0.5110 -0.5054 -0.1489 -0.1444 0.1929 0.1951 0.5406 0.5444 0.8002 0.8108 0.8486 0.8599 6.2620 6.2625 6.7049 6.7053 7.5732 7.5742 9.0220 9.0232 9.6546 9.6581 10.2173 10.2192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0957 0.1184 ( 4937 PWs) bands (ev): -19.9499 -19.9495 -19.8208 -19.8201 -17.5510 -17.5503 -17.4597 -17.4592 -12.6734 -12.6733 -9.9044 -9.9042 -7.0570 -7.0557 -6.4459 -6.4419 -5.6899 -5.6890 -5.4299 -5.4265 -4.8390 -4.8172 -4.7797 -4.7715 -4.1036 -4.0925 -3.6074 -3.5964 -3.1650 -3.0581 -2.9439 -2.8620 -2.7197 -2.6412 -2.4549 -2.3963 -2.2447 -2.2308 -2.1471 -2.0804 -1.9651 -1.9450 -1.5669 -1.5513 -0.5524 -0.5443 -0.0701 -0.0673 0.0926 0.0969 0.4956 0.4980 0.7633 0.7711 0.8846 0.8907 6.2544 6.2549 6.6913 6.6921 7.6680 7.6685 9.1445 9.1464 9.4824 9.4886 10.5007 10.5036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0957-0.4926 ( 4931 PWs) bands (ev): -19.9204 -19.9204 -19.8504 -19.8500 -17.5508 -17.5503 -17.4612 -17.4609 -12.6729 -12.6729 -9.9008 -9.9007 -6.9882 -6.9876 -6.4918 -6.4904 -5.7410 -5.7351 -5.4196 -5.4188 -4.8352 -4.8313 -4.6744 -4.6669 -4.1353 -4.1293 -3.7341 -3.7328 -3.1437 -3.0869 -2.9882 -2.8843 -2.7098 -2.6581 -2.4457 -2.4104 -2.2904 -2.2622 -2.0076 -1.9578 -1.8598 -1.8261 -1.6081 -1.6051 -0.5821 -0.5781 -0.0776 -0.0749 0.0892 0.0927 0.5032 0.5051 0.7476 0.7525 0.9004 0.9036 6.3140 6.3146 6.6525 6.6534 7.8471 7.8474 8.9226 8.9253 9.4994 9.5005 10.3957 10.3987 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0957-0.2890 ( 4941 PWs) bands (ev): -19.9245 -19.9242 -19.8476 -19.8476 -17.5409 -17.5403 -17.4679 -17.4675 -12.6794 -12.6793 -9.8915 -9.8913 -6.9455 -6.9445 -6.5525 -6.5519 -5.6933 -5.6839 -5.4786 -5.4748 -4.8161 -4.8111 -4.6678 -4.6590 -4.1126 -4.0987 -3.7401 -3.7216 -3.1866 -3.0958 -2.9628 -2.8928 -2.8422 -2.7199 -2.4865 -2.4386 -2.3524 -2.2796 -1.9980 -1.9449 -1.8244 -1.7698 -1.5852 -1.5786 -0.5238 -0.5212 -0.1223 -0.1201 0.1663 0.1713 0.5339 0.5383 0.7899 0.7990 0.8590 0.8625 6.3225 6.3235 6.6623 6.6634 7.7500 7.7512 8.9403 8.9463 9.3016 9.3038 10.7047 10.7156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1099-0.1279 ( 4946 PWs) bands (ev): -19.9333 -19.9328 -19.8220 -19.8215 -17.5523 -17.5519 -17.4808 -17.4797 -12.6809 -12.6809 -9.9127 -9.9125 -6.9208 -6.9190 -6.4689 -6.4651 -5.7517 -5.7443 -5.5055 -5.4965 -4.8306 -4.8254 -4.6230 -4.6046 -4.1634 -4.1494 -3.6529 -3.6387 -3.1437 -3.0847 -2.9877 -2.9386 -2.8599 -2.6829 -2.5480 -2.5233 -2.3392 -2.1816 -2.0929 -2.0434 -1.9400 -1.8840 -1.5153 -1.4891 -0.5283 -0.5259 -0.2325 -0.2231 0.2370 0.2425 0.5685 0.5758 0.8390 0.8439 0.8858 0.8935 6.4302 6.4322 6.7798 6.7810 7.4524 7.4540 9.3402 9.3451 9.7905 9.7921 10.1961 10.2085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1099 0.0757 ( 4933 PWs) bands (ev): -19.9439 -19.9436 -19.8096 -19.8090 -17.5387 -17.5381 -17.4980 -17.4974 -12.6622 -12.6620 -9.9607 -9.9605 -6.9913 -6.9895 -6.3864 -6.3823 -5.6859 -5.6821 -5.4793 -5.4693 -4.9303 -4.9251 -4.7715 -4.7471 -3.9570 -3.9515 -3.5295 -3.5200 -3.1579 -3.1191 -2.9655 -2.9187 -2.7353 -2.6622 -2.4979 -2.4732 -2.4123 -2.3221 -2.0530 -2.0179 -1.9311 -1.9043 -1.5854 -1.5620 -0.5965 -0.5915 -0.2327 -0.2232 0.2200 0.2249 0.5190 0.5251 0.7583 0.7683 0.8639 0.8733 6.3727 6.3744 6.8146 6.8150 7.6279 7.6293 9.2157 9.2200 9.7352 9.7433 10.3844 10.3911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1099-0.5353 ( 4945 PWs) bands (ev): -19.9214 -19.9210 -19.8319 -19.8313 -17.5564 -17.5560 -17.4827 -17.4819 -12.6650 -12.6649 -9.9420 -9.9419 -6.9419 -6.9402 -6.4132 -6.4110 -5.7535 -5.7487 -5.4767 -5.4666 -4.8811 -4.8634 -4.7530 -4.7381 -4.0118 -4.0076 -3.6560 -3.6489 -3.1634 -3.1267 -3.0233 -2.9324 -2.7119 -2.6621 -2.4191 -2.3944 -2.2597 -2.2223 -2.0942 -2.0252 -1.8364 -1.7991 -1.6751 -1.6572 -0.5742 -0.5702 -0.1648 -0.1593 0.1525 0.1556 0.4623 0.4678 0.7331 0.7440 0.9039 0.9083 6.4425 6.4442 6.7861 6.7866 7.9589 7.9616 8.7744 8.7762 9.6094 9.6136 10.5256 10.5327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1099-0.3316 ( 4938 PWs) bands (ev): -19.9018 -19.9012 -19.8530 -19.8529 -17.5649 -17.5645 -17.4707 -17.4694 -12.6837 -12.6835 -9.8938 -9.8937 -6.8482 -6.8460 -6.5237 -6.5216 -5.8090 -5.8008 -5.5007 -5.4933 -4.7465 -4.7333 -4.6437 -4.6341 -4.1955 -4.1827 -3.7721 -3.7634 -3.2774 -3.1879 -2.9578 -2.8105 -2.7612 -2.7035 -2.4775 -2.4334 -2.3157 -2.2583 -2.0261 -1.9468 -1.8465 -1.8137 -1.6106 -1.5964 -0.4933 -0.4922 -0.1263 -0.1227 0.1185 0.1229 0.5214 0.5269 0.8122 0.8262 0.9257 0.9313 6.5198 6.5219 6.7281 6.7298 7.7047 7.7073 9.1113 9.1187 9.3501 9.3569 10.4318 10.4403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3156-0.1706 ( 4962 PWs) bands (ev): -19.9031 -19.9025 -19.8228 -19.8223 -17.5927 -17.5927 -17.4839 -17.4831 -12.6873 -12.6873 -9.9343 -9.9341 -6.7724 -6.7708 -6.3803 -6.3762 -5.9295 -5.9233 -5.5307 -5.5254 -4.7169 -4.7073 -4.5865 -4.5675 -4.2566 -4.2502 -3.7433 -3.7343 -3.2980 -3.2645 -2.8953 -2.8589 -2.7018 -2.6191 -2.4961 -2.4306 -2.2944 -2.1913 -2.1363 -2.1020 -1.9665 -1.9387 -1.6086 -1.5880 -0.5489 -0.5466 -0.2463 -0.2391 0.2617 0.2658 0.4660 0.4718 0.9372 0.9440 0.9922 1.0006 6.6359 6.6373 6.8467 6.8481 7.7241 7.7257 9.3963 9.4057 9.8984 9.9015 10.2592 10.2631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3156 0.0331 ( 4961 PWs) bands (ev): -19.9182 -19.9177 -19.8065 -19.8058 -17.5658 -17.5657 -17.5139 -17.5132 -12.6623 -12.6622 -10.0044 -10.0041 -6.8356 -6.8335 -6.3106 -6.3055 -5.8204 -5.8166 -5.5185 -5.5095 -4.9650 -4.9562 -4.6998 -4.6740 -3.9596 -3.9414 -3.5423 -3.5414 -3.1134 -3.0647 -3.0301 -2.9906 -2.7256 -2.6184 -2.5306 -2.5105 -2.4138 -2.3255 -2.0360 -1.9892 -1.9305 -1.9126 -1.6766 -1.6263 -0.6507 -0.6476 -0.3431 -0.3343 0.2592 0.2608 0.5006 0.5073 0.8665 0.8709 0.9248 0.9285 6.5820 6.5832 6.8910 6.8918 7.8807 7.8825 9.4177 9.4189 9.7525 9.7612 10.2313 10.2397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3156-0.5779 ( 4958 PWs) bands (ev): -19.9104 -19.9102 -19.8132 -19.8127 -17.5645 -17.5644 -17.5181 -17.5175 -12.6545 -12.6545 -10.0174 -10.0172 -6.8387 -6.8364 -6.2786 -6.2764 -5.8155 -5.8131 -5.5142 -5.5076 -5.0330 -5.0182 -4.7307 -4.7169 -3.8317 -3.8166 -3.5955 -3.5937 -3.1223 -3.0837 -3.0393 -2.9864 -2.6922 -2.6390 -2.4771 -2.4433 -2.3332 -2.2688 -2.0849 -1.9975 -1.8410 -1.8158 -1.7800 -1.7481 -0.6634 -0.6606 -0.3296 -0.3263 0.2301 0.2331 0.4567 0.4661 0.8094 0.8175 0.9188 0.9272 6.6347 6.6358 6.8731 6.8736 8.1624 8.1654 9.0142 9.0154 9.7287 9.7350 10.5582 10.5620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3156-0.3742 ( 4948 PWs) bands (ev): -19.8919 -19.8912 -19.8333 -19.8326 -17.5929 -17.5928 -17.4867 -17.4859 -12.6798 -12.6797 -9.9473 -9.9471 -6.7863 -6.7828 -6.3312 -6.3260 -5.9353 -5.9306 -5.5391 -5.5330 -4.7807 -4.7593 -4.6560 -4.6517 -4.1426 -4.1384 -3.7380 -3.7218 -3.2903 -3.2503 -2.9570 -2.8034 -2.6981 -2.6352 -2.3891 -2.3451 -2.2939 -2.2053 -2.1571 -2.0866 -1.9103 -1.8957 -1.6970 -1.6589 -0.5406 -0.5400 -0.2207 -0.2187 0.2136 0.2150 0.4163 0.4217 0.8998 0.9081 0.9776 0.9805 6.7495 6.7513 6.7643 6.7654 7.9352 7.9379 9.3970 9.3972 9.4447 9.4532 10.4395 10.4560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5070-0.0000 ( 4960 PWs) bands (ev): -19.9058 -19.9058 -19.8188 -19.8184 -17.6000 -17.6000 -17.4775 -17.4768 -12.6909 -12.6909 -9.9304 -9.9304 -6.8102 -6.8094 -6.2922 -6.2893 -5.9657 -5.9651 -5.5207 -5.5188 -4.7077 -4.6949 -4.6560 -4.6396 -4.2967 -4.2897 -3.6997 -3.6990 -3.3262 -3.2623 -2.8479 -2.8447 -2.6125 -2.5507 -2.4195 -2.3827 -2.2439 -2.2434 -2.1969 -2.1904 -1.8803 -1.8680 -1.6962 -1.6799 -0.5233 -0.5220 -0.2443 -0.2438 0.2079 0.2106 0.4508 0.4513 0.9706 0.9738 0.9798 0.9803 6.6072 6.6080 6.8072 6.8081 7.9942 7.9954 9.4532 9.4537 9.4780 9.4814 10.4024 10.4059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5070 0.2037 ( 4949 PWs) bands (ev): -19.9046 -19.9038 -19.8200 -19.8192 -17.5845 -17.5844 -17.4954 -17.4948 -12.6737 -12.6736 -9.9791 -9.9788 -6.7904 -6.7875 -6.3244 -6.3191 -5.8777 -5.8755 -5.5305 -5.5224 -4.9045 -4.8863 -4.6599 -4.6436 -4.1023 -4.0858 -3.6273 -3.6179 -3.2043 -3.1291 -2.9848 -2.8946 -2.6663 -2.6193 -2.4592 -2.4219 -2.3053 -2.3020 -2.0832 -2.0093 -1.9096 -1.8689 -1.7128 -1.6809 -0.5804 -0.5765 -0.3429 -0.3372 0.2388 0.2451 0.4735 0.4772 0.8841 0.8906 0.9525 0.9594 6.6188 6.6202 6.7887 6.7898 8.0823 8.0839 9.5019 9.5102 9.7581 9.7612 9.8883 9.8968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5070-0.4073 ( 4958 PWs) bands (ev): -19.9028 -19.9024 -19.8207 -19.8207 -17.5558 -17.5558 -17.5265 -17.5259 -12.6560 -12.6560 -10.0270 -10.0270 -6.7685 -6.7665 -6.3499 -6.3473 -5.7937 -5.7921 -5.5165 -5.5097 -5.0260 -5.0256 -4.7210 -4.7199 -3.7926 -3.7908 -3.6407 -3.6252 -3.1135 -3.0987 -3.0411 -2.9410 -2.7011 -2.6934 -2.4741 -2.4158 -2.3858 -2.3473 -1.9561 -1.9497 -1.8697 -1.8661 -1.7429 -1.7415 -0.6497 -0.6443 -0.3895 -0.3887 0.2417 0.2467 0.4929 0.4945 0.8383 0.8451 0.8997 0.8998 6.6264 6.6275 6.7764 6.7770 8.1893 8.1907 9.3760 9.3824 9.8927 9.9039 10.1517 10.1540 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5070-0.2037 ( 4949 PWs) bands (ev): -19.9046 -19.9038 -19.8200 -19.8192 -17.5845 -17.5844 -17.4954 -17.4948 -12.6737 -12.6736 -9.9791 -9.9788 -6.7904 -6.7875 -6.3244 -6.3191 -5.8777 -5.8755 -5.5305 -5.5224 -4.9045 -4.8863 -4.6599 -4.6436 -4.1023 -4.0858 -3.6273 -3.6179 -3.2043 -3.1291 -2.9848 -2.8946 -2.6663 -2.6193 -2.4592 -2.4219 -2.3053 -2.3020 -2.0832 -2.0093 -1.9096 -1.8689 -1.7128 -1.6809 -0.5805 -0.5765 -0.3429 -0.3372 0.2388 0.2451 0.4735 0.4772 0.8841 0.8906 0.9525 0.9594 6.6188 6.6202 6.7887 6.7898 8.0823 8.0839 9.5019 9.5102 9.7581 9.7612 9.8883 9.8968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3013-0.0426 ( 4936 PWs) bands (ev): -19.9364 -19.9360 -19.8173 -19.8167 -17.5680 -17.5676 -17.4666 -17.4655 -12.6866 -12.6866 -9.9077 -9.9075 -6.9371 -6.9360 -6.4205 -6.4175 -5.7662 -5.7643 -5.4937 -5.4864 -4.8596 -4.8441 -4.6802 -4.6639 -4.2277 -4.2129 -3.5927 -3.5885 -3.2151 -3.1016 -2.9061 -2.8638 -2.7136 -2.6054 -2.4889 -2.4196 -2.3621 -2.2826 -2.0866 -2.0399 -1.8759 -1.8253 -1.6314 -1.6093 -0.4998 -0.4927 -0.2133 -0.2094 0.1388 0.1435 0.5484 0.5503 0.8294 0.8373 0.9187 0.9269 6.3748 6.3762 6.7159 6.7169 7.8974 7.8986 8.9280 8.9302 9.8090 9.8132 10.2568 10.2729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3013 0.1610 ( 4950 PWs) bands (ev): -19.9252 -19.9248 -19.8279 -19.8272 -17.5698 -17.5694 -17.4674 -17.4663 -12.6810 -12.6809 -9.9175 -9.9173 -6.9376 -6.9359 -6.3972 -6.3929 -5.7984 -5.7971 -5.4694 -5.4612 -4.8618 -4.8457 -4.6746 -4.6626 -4.2122 -4.2014 -3.6461 -3.6398 -3.2206 -3.1117 -2.9172 -2.8544 -2.6770 -2.6135 -2.4254 -2.3738 -2.2395 -2.2018 -2.1484 -2.1342 -1.8405 -1.8055 -1.6763 -1.6544 -0.5092 -0.5035 -0.2151 -0.2094 0.1209 0.1271 0.5172 0.5199 0.8176 0.8241 0.9088 0.9144 6.4286 6.4303 6.6556 6.6568 7.9524 7.9542 9.1384 9.1394 9.5417 9.5462 10.3311 10.3398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3013-0.4500 ( 4944 PWs) bands (ev): -19.9067 -19.9061 -19.8465 -19.8463 -17.5476 -17.5471 -17.4912 -17.4903 -12.6676 -12.6675 -9.9575 -9.9574 -6.8606 -6.8585 -6.4713 -6.4689 -5.7384 -5.7333 -5.4860 -5.4746 -4.8868 -4.8799 -4.7228 -4.7203 -3.9923 -3.9834 -3.7167 -3.7029 -3.1393 -3.0672 -3.0430 -2.9221 -2.7445 -2.7122 -2.4512 -2.3684 -2.3002 -2.2688 -2.0328 -1.9906 -1.8285 -1.7803 -1.6457 -1.6345 -0.5807 -0.5755 -0.2622 -0.2582 0.1951 0.2033 0.5177 0.5207 0.7769 0.7816 0.8637 0.8701 6.4375 6.4391 6.6382 6.6389 7.9827 7.9845 9.2328 9.2367 9.6823 9.6875 10.3639 10.3699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3013-0.2463 ( 4950 PWs) bands (ev): -19.9226 -19.9220 -19.8314 -19.8309 -17.5453 -17.5448 -17.4909 -17.4900 -12.6733 -12.6732 -9.9478 -9.9476 -6.8588 -6.8573 -6.4915 -6.4899 -5.7001 -5.6981 -5.5196 -5.5095 -4.9098 -4.9036 -4.6907 -4.6784 -4.0644 -4.0525 -3.6143 -3.5992 -3.1330 -3.1022 -3.0133 -2.9230 -2.7595 -2.7194 -2.4806 -2.4525 -2.3598 -2.3423 -1.9554 -1.9151 -1.8803 -1.8533 -1.6052 -1.5903 -0.5437 -0.5367 -0.2974 -0.2905 0.2128 0.2211 0.5647 0.5673 0.7962 0.8042 0.8595 0.8642 6.3860 6.3873 6.6937 6.6943 7.9331 7.9347 9.1673 9.1727 9.5272 9.5314 10.3925 10.3995 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 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 3.1492 ev ! total energy = -332.38075620 Ry Harris-Foulkes estimate = -332.38075621 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -245.95826951 Ry hartree contribution = 156.28337650 Ry xc contribution = -99.00350174 Ry ewald contribution = -143.70236146 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file ZnH4xCOx4.save init_run : 9.31s CPU 4.98s WALL ( 1 calls) electrons : 287.31s CPU 151.56s WALL ( 1 calls) Called by init_run: wfcinit : 8.04s CPU 4.17s WALL ( 1 calls) potinit : 0.23s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 248.01s CPU 130.69s WALL ( 12 calls) sum_band : 37.10s CPU 19.54s WALL ( 12 calls) v_of_rho : 0.13s CPU 0.07s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.12s CPU 0.06s WALL ( 13 calls) newd : 1.90s CPU 1.16s WALL ( 13 calls) mix_rho : 0.11s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.73s CPU 0.39s WALL ( 1275 calls) cegterg : 243.17s CPU 128.21s WALL ( 612 calls) Called by sum_band: sum_band:bec : 4.08s CPU 2.05s WALL ( 612 calls) addusdens : 1.17s CPU 0.72s WALL ( 12 calls) Called by *egterg: h_psi : 147.62s CPU 78.33s WALL ( 2744 calls) s_psi : 8.34s CPU 4.26s WALL ( 2744 calls) g_psi : 0.33s CPU 0.14s WALL ( 2081 calls) cdiaghg : 67.21s CPU 35.23s WALL ( 2693 calls) cegterg:over : 10.30s CPU 5.23s WALL ( 2081 calls) cegterg:upda : 7.42s CPU 3.79s WALL ( 2081 calls) cegterg:last : 2.78s CPU 1.54s WALL ( 663 calls) cdiaghg:chol : 3.90s CPU 1.98s WALL ( 2693 calls) cdiaghg:inve : 2.33s CPU 1.27s WALL ( 2693 calls) cdiaghg:para : 3.81s CPU 2.19s WALL ( 5386 calls) Called by h_psi: h_psi:vloc : 127.15s CPU 67.75s WALL ( 2744 calls) h_psi:vnl : 20.02s CPU 10.36s WALL ( 2744 calls) add_vuspsi : 10.69s CPU 5.46s WALL ( 2744 calls) General routines calbec : 12.34s CPU 6.49s WALL ( 3356 calls) fft : 0.52s CPU 0.28s WALL ( 387 calls) ffts : 0.06s CPU 0.04s WALL ( 100 calls) fftw : 145.53s CPU 77.63s WALL ( 570312 calls) interpolate : 0.12s CPU 0.08s WALL ( 100 calls) Parallel routines fft_scatter : 68.17s CPU 36.13s WALL ( 570799 calls) PWSCF : 5m 2.03s CPU 2m43.73s WALL This run was terminated on: 2:36:57 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=