Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:25:37 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 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 88 50 14 3831 1662 248 Max 89 51 15 3837 1694 251 Sum 3199 1831 521 138031 60201 8971 bravais-lattice index = 14 lattice parameter (alat) = 10.9510 a.u. unit-cell volume = 1382.7415 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 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)= 10.950962 celldm(2)= 1.048490 celldm(3)= 1.111475 celldm(4)= -0.034376 celldm(5)= -0.367962 celldm(6)= -0.204838 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.214770 1.026258 0.000000 ) a(3) = ( -0.408981 -0.124626 1.025953 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.209275 0.424056 ) b(2) = ( 0.000000 0.974414 0.118365 ) b(3) = ( 0.000000 0.000000 0.974703 ) 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 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) C 4.00 12.01070 C( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2436758), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.4873515), wk = 0.0125000 k( 4) = ( 0.0000000 0.2436035 0.0295912), wk = 0.0250000 k( 5) = ( 0.0000000 0.2436035 0.2732670), wk = 0.0250000 k( 6) = ( 0.0000000 0.2436035 -0.4577603), wk = 0.0250000 k( 7) = ( 0.0000000 0.2436035 -0.2140845), wk = 0.0250000 k( 8) = ( 0.0000000 -0.4872070 -0.0591825), wk = 0.0125000 k( 9) = ( 0.0000000 -0.4872070 0.1844933), wk = 0.0250000 k( 10) = ( 0.0000000 -0.4872070 -0.5465340), wk = 0.0125000 k( 11) = ( 0.2000000 0.0418550 0.0848113), wk = 0.0250000 k( 12) = ( 0.2000000 0.0418550 0.3284870), wk = 0.0250000 k( 13) = ( 0.2000000 0.0418550 -0.4025403), wk = 0.0250000 k( 14) = ( 0.2000000 0.0418550 -0.1588645), wk = 0.0250000 k( 15) = ( 0.2000000 0.2854585 0.1144025), wk = 0.0250000 k( 16) = ( 0.2000000 0.2854585 0.3580783), wk = 0.0250000 k( 17) = ( 0.2000000 0.2854585 -0.3729490), wk = 0.0250000 k( 18) = ( 0.2000000 0.2854585 -0.1292733), wk = 0.0250000 k( 19) = ( 0.2000000 -0.4453520 0.0256288), wk = 0.0250000 k( 20) = ( 0.2000000 -0.4453520 0.2693045), wk = 0.0250000 k( 21) = ( 0.2000000 -0.4453520 -0.4617227), wk = 0.0250000 k( 22) = ( 0.2000000 -0.4453520 -0.2180470), wk = 0.0250000 k( 23) = ( 0.2000000 -0.2017485 0.0552200), wk = 0.0250000 k( 24) = ( 0.2000000 -0.2017485 0.2988958), wk = 0.0250000 k( 25) = ( 0.2000000 -0.2017485 -0.4321315), wk = 0.0250000 k( 26) = ( 0.2000000 -0.2017485 -0.1884557), wk = 0.0250000 k( 27) = ( 0.4000000 0.0837101 0.1696225), wk = 0.0250000 k( 28) = ( 0.4000000 0.0837101 0.4132983), wk = 0.0250000 k( 29) = ( 0.4000000 0.0837101 -0.3177290), wk = 0.0250000 k( 30) = ( 0.4000000 0.0837101 -0.0740532), wk = 0.0250000 k( 31) = ( 0.4000000 0.3273136 0.1992138), wk = 0.0250000 k( 32) = ( 0.4000000 0.3273136 0.4428895), wk = 0.0250000 k( 33) = ( 0.4000000 0.3273136 -0.2881378), wk = 0.0250000 k( 34) = ( 0.4000000 0.3273136 -0.0444620), wk = 0.0250000 k( 35) = ( 0.4000000 -0.4034969 0.1104400), wk = 0.0250000 k( 36) = ( 0.4000000 -0.4034969 0.3541158), wk = 0.0250000 k( 37) = ( 0.4000000 -0.4034969 -0.3769115), wk = 0.0250000 k( 38) = ( 0.4000000 -0.4034969 -0.1332357), wk = 0.0250000 k( 39) = ( 0.4000000 -0.1598934 0.1400313), wk = 0.0250000 k( 40) = ( 0.4000000 -0.1598934 0.3837071), wk = 0.0250000 k( 41) = ( 0.4000000 -0.1598934 -0.3473202), wk = 0.0250000 k( 42) = ( 0.4000000 -0.1598934 -0.1036445), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0250000 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0125000 k( 11) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0250000 k( 12) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0250000 k( 13) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0250000 k( 14) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0250000 k( 15) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0250000 k( 16) = ( 0.2000000 0.2500000 0.2500000), wk = 0.0250000 k( 17) = ( 0.2000000 0.2500000 -0.5000000), wk = 0.0250000 k( 18) = ( 0.2000000 0.2500000 -0.2500000), wk = 0.0250000 k( 19) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0250000 k( 20) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 22) = ( 0.2000000 -0.5000000 -0.2500000), wk = 0.0250000 k( 23) = ( 0.2000000 -0.2500000 0.0000000), wk = 0.0250000 k( 24) = ( 0.2000000 -0.2500000 0.2500000), wk = 0.0250000 k( 25) = ( 0.2000000 -0.2500000 -0.5000000), wk = 0.0250000 k( 26) = ( 0.2000000 -0.2500000 -0.2500000), wk = 0.0250000 k( 27) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0250000 k( 28) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0250000 k( 29) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0250000 k( 30) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0250000 k( 31) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0250000 k( 32) = ( 0.4000000 0.2500000 0.2500000), wk = 0.0250000 k( 33) = ( 0.4000000 0.2500000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.4000000 0.2500000 -0.2500000), wk = 0.0250000 k( 35) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0250000 k( 36) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0250000 k( 37) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 38) = ( 0.4000000 -0.5000000 -0.2500000), wk = 0.0250000 k( 39) = ( 0.4000000 -0.2500000 0.0000000), wk = 0.0250000 k( 40) = ( 0.4000000 -0.2500000 0.2500000), wk = 0.0250000 k( 41) = ( 0.4000000 -0.2500000 -0.5000000), wk = 0.0250000 k( 42) = ( 0.4000000 -0.2500000 -0.2500000), wk = 0.0250000 Dense grid: 138031 G-vectors FFT dimensions: ( 64, 72, 72) Smooth grid: 60201 G-vectors FFT dimensions: ( 48, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 434, 82) NL pseudopotentials 0.64 Mb ( 217, 192) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3832) G-vector shells 0.03 Mb ( 3761) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.17 Mb ( 434, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.48 Mb ( 192, 2, 82) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 67.99955, renormalised to 68.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 26.6 secs total energy = -241.73796690 Ry Harris-Foulkes estimate = -243.99775924 Ry estimated scf accuracy < 3.54383438 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-03, avg # of iterations = 3.2 total cpu time spent up to now is 42.6 secs total energy = -242.37666049 Ry Harris-Foulkes estimate = -243.15535927 Ry estimated scf accuracy < 1.38556432 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-03, avg # of iterations = 3.2 total cpu time spent up to now is 58.2 secs total energy = -242.68088355 Ry Harris-Foulkes estimate = -242.81111730 Ry estimated scf accuracy < 0.25939166 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-04, avg # of iterations = 3.5 total cpu time spent up to now is 72.9 secs total energy = -242.73622182 Ry Harris-Foulkes estimate = -242.75881136 Ry estimated scf accuracy < 0.04802520 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-05, avg # of iterations = 4.5 total cpu time spent up to now is 89.0 secs total energy = -242.74871021 Ry Harris-Foulkes estimate = -242.75244331 Ry estimated scf accuracy < 0.00806826 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 4.2 total cpu time spent up to now is 103.0 secs total energy = -242.75016958 Ry Harris-Foulkes estimate = -242.75022648 Ry estimated scf accuracy < 0.00015050 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 4.7 total cpu time spent up to now is 123.2 secs total energy = -242.75037007 Ry Harris-Foulkes estimate = -242.75038324 Ry estimated scf accuracy < 0.00004075 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-08, avg # of iterations = 3.0 total cpu time spent up to now is 134.7 secs total energy = -242.75037219 Ry Harris-Foulkes estimate = -242.75037439 Ry estimated scf accuracy < 0.00000550 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-09, avg # of iterations = 3.0 total cpu time spent up to now is 150.7 secs total energy = -242.75037477 Ry Harris-Foulkes estimate = -242.75037528 Ry estimated scf accuracy < 0.00000132 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 162.4 secs total energy = -242.75037485 Ry Harris-Foulkes estimate = -242.75037491 Ry estimated scf accuracy < 0.00000012 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 3.3 total cpu time spent up to now is 180.5 secs total energy = -242.75037495 Ry Harris-Foulkes estimate = -242.75037497 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-11, avg # of iterations = 1.0 total cpu time spent up to now is 191.8 secs total energy = -242.75037495 Ry Harris-Foulkes estimate = -242.75037496 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-11, avg # of iterations = 3.0 total cpu time spent up to now is 205.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7519 PWs) bands (ev): -20.8482 -20.8482 -20.6558 -20.6558 -19.9806 -19.9806 -19.8857 -19.8857 -14.8828 -14.8828 -13.5876 -13.5876 -12.4012 -12.4012 -11.9807 -11.9807 -10.1951 -10.1951 -9.7405 -9.7405 -8.8800 -8.8800 -7.6978 -7.6978 -6.3068 -6.3068 -6.2453 -6.2453 -5.9962 -5.9962 -5.7747 -5.7747 -5.2088 -5.2088 -4.7514 -4.7514 -4.6355 -4.6355 -4.3960 -4.3960 -4.1673 -4.1673 -4.1546 -4.1546 -3.8299 -3.8299 -3.6267 -3.6267 -2.9206 -2.9206 -2.8873 -2.8873 -2.8231 -2.8231 -2.4029 -2.4029 -2.2673 -2.2673 -2.0071 -2.0071 -0.5285 -0.5285 -0.0996 -0.0996 0.2411 0.2411 0.3157 0.3157 3.9278 3.9278 4.5789 4.5789 6.6196 6.6196 8.0064 8.0064 8.7860 8.7860 8.8077 8.8077 9.2425 9.2425 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 0.0000 0.0000 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 0.2437 ( 7522 PWs) bands (ev): -20.8446 -20.8446 -20.6560 -20.6560 -19.9849 -19.9849 -19.8856 -19.8856 -14.8801 -14.8801 -13.6113 -13.6113 -12.4061 -12.4061 -11.9644 -11.9644 -10.2385 -10.2385 -9.6433 -9.6433 -8.8549 -8.8549 -7.6825 -7.6825 -6.3261 -6.3261 -6.2521 -6.2521 -5.9866 -5.9866 -5.8113 -5.8113 -5.2110 -5.2110 -4.8353 -4.8353 -4.6769 -4.6769 -4.3608 -4.3608 -4.1521 -4.1521 -4.0777 -4.0777 -3.8502 -3.8502 -3.7101 -3.7101 -3.0886 -3.0886 -2.8658 -2.8658 -2.7834 -2.7834 -2.4683 -2.4683 -2.2058 -2.2058 -1.8735 -1.8735 -0.5429 -0.5429 -0.1693 -0.1693 0.3433 0.3433 0.3592 0.3592 3.9734 3.9734 4.6041 4.6041 6.8274 6.8274 7.9178 7.9178 8.4342 8.4342 8.8658 8.8658 9.1351 9.1351 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 0.0000 0.0000 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 0.0000-0.4874 ( 7542 PWs) bands (ev): -20.8409 -20.8409 -20.6562 -20.6562 -19.9891 -19.9891 -19.8855 -19.8855 -14.8774 -14.8774 -13.6343 -13.6343 -12.4106 -12.4106 -11.9501 -11.9501 -10.2676 -10.2676 -9.5588 -9.5588 -8.8281 -8.8281 -7.6680 -7.6680 -6.3164 -6.3164 -6.2949 -6.2949 -5.9726 -5.9726 -5.8552 -5.8552 -5.1979 -5.1979 -4.8963 -4.8963 -4.7142 -4.7142 -4.3627 -4.3627 -4.1045 -4.1045 -4.0585 -4.0585 -3.8398 -3.8398 -3.7922 -3.7922 -3.1769 -3.1769 -2.8752 -2.8752 -2.7739 -2.7739 -2.5142 -2.5142 -2.1697 -2.1697 -1.7567 -1.7567 -0.5553 -0.5553 -0.2147 -0.2147 0.3728 0.3728 0.4484 0.4484 4.0221 4.0221 4.6273 4.6273 7.3839 7.3839 7.4098 7.4098 8.3948 8.3948 8.4686 8.4686 9.2800 9.2800 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 0.0000 0.0000 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 0.2436 0.0296 ( 7518 PWs) bands (ev): -20.8205 -20.8205 -20.6843 -20.6843 -19.9682 -19.9682 -19.9001 -19.9001 -14.8738 -14.8738 -13.5737 -13.5737 -12.4085 -12.4085 -11.9858 -11.9858 -10.2948 -10.2948 -9.6854 -9.6854 -8.9533 -8.9533 -7.6209 -7.6209 -6.3905 -6.3905 -6.0810 -6.0810 -5.8725 -5.8725 -5.7680 -5.7680 -5.1865 -5.1865 -4.7769 -4.7769 -4.6709 -4.6709 -4.3891 -4.3891 -4.2458 -4.2458 -4.0739 -4.0739 -3.8685 -3.8685 -3.5661 -3.5661 -2.9838 -2.9838 -2.9323 -2.9323 -2.8430 -2.8430 -2.4242 -2.4242 -2.2268 -2.2268 -2.0638 -2.0638 -0.5497 -0.5497 -0.1587 -0.1587 0.1530 0.1530 0.4047 0.4047 4.0010 4.0010 4.5353 4.5353 6.7928 6.7928 7.9380 7.9380 8.4373 8.4373 8.7626 8.7626 9.0332 9.0332 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 0.0000 0.0000 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 0.2436 0.2733 ( 7523 PWs) bands (ev): -20.8174 -20.8174 -20.6837 -20.6837 -19.9713 -19.9713 -19.9013 -19.9013 -14.8715 -14.8715 -13.5966 -13.5966 -12.4121 -12.4121 -11.9720 -11.9720 -10.3347 -10.3347 -9.5823 -9.5823 -8.9322 -8.9322 -7.6067 -7.6067 -6.4143 -6.4143 -6.0820 -6.0820 -5.8731 -5.8731 -5.8052 -5.8052 -5.2122 -5.2122 -4.8172 -4.8172 -4.7086 -4.7086 -4.3693 -4.3693 -4.1932 -4.1932 -4.0368 -4.0368 -3.9219 -3.9219 -3.6307 -3.6307 -3.1129 -3.1129 -2.9122 -2.9122 -2.8220 -2.8220 -2.4670 -2.4670 -2.2019 -2.2019 -1.9157 -1.9157 -0.5743 -0.5743 -0.2070 -0.2070 0.1914 0.1914 0.4958 0.4958 4.0387 4.0387 4.5534 4.5534 7.0162 7.0162 7.9754 7.9754 8.2709 8.2709 8.7196 8.7196 9.0034 9.0034 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 0.0000 0.0000 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 0.2436-0.4578 ( 7508 PWs) bands (ev): -20.8142 -20.8142 -20.6833 -20.6833 -19.9754 -19.9754 -19.9013 -19.9013 -14.8632 -14.8632 -13.6302 -13.6302 -12.4066 -12.4066 -11.9815 -11.9815 -10.2992 -10.2992 -9.5284 -9.5284 -8.9256 -8.9256 -7.5997 -7.5997 -6.4439 -6.4439 -6.0627 -6.0627 -5.8781 -5.8781 -5.8524 -5.8524 -5.1455 -5.1455 -4.8602 -4.8602 -4.7470 -4.7470 -4.3990 -4.3990 -4.0878 -4.0878 -4.0686 -4.0686 -3.9179 -3.9179 -3.7154 -3.7154 -3.1951 -3.1951 -3.0228 -3.0228 -2.7912 -2.7912 -2.5225 -2.5225 -2.1526 -2.1526 -1.7727 -1.7727 -0.6400 -0.6400 -0.1553 -0.1553 0.2231 0.2231 0.5649 0.5649 4.0867 4.0867 4.5737 4.5737 7.1766 7.1766 7.5637 7.5637 8.4540 8.4540 8.5725 8.5725 8.9901 8.9901 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 0.0000 0.0000 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 0.2436-0.2141 ( 7507 PWs) bands (ev): -20.8173 -20.8173 -20.6839 -20.6839 -19.9723 -19.9723 -19.9001 -19.9001 -14.8656 -14.8656 -13.6081 -13.6081 -12.4030 -12.4030 -11.9935 -11.9935 -10.2635 -10.2635 -9.6288 -9.6288 -8.9492 -8.9492 -7.6124 -7.6124 -6.4197 -6.4197 -6.0506 -6.0506 -5.9041 -5.9041 -5.7901 -5.7901 -5.1365 -5.1365 -4.8267 -4.8267 -4.7171 -4.7171 -4.3676 -4.3676 -4.2310 -4.2310 -3.9901 -3.9901 -3.9221 -3.9221 -3.6542 -3.6542 -3.1061 -3.1061 -3.0215 -3.0215 -2.8143 -2.8143 -2.4743 -2.4743 -2.1918 -2.1918 -1.8850 -1.8850 -0.6214 -0.6214 -0.1094 -0.1094 0.1919 0.1919 0.4769 0.4769 4.0472 4.0472 4.5562 4.5562 6.8666 6.8666 7.6552 7.6552 8.4437 8.4437 8.7757 8.7757 9.1215 9.1215 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 0.0000 0.0000 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 = 0.0000-0.4872-0.0592 ( 7514 PWs) bands (ev): -20.7568 -20.7568 -20.7485 -20.7485 -19.9438 -19.9438 -19.9265 -19.9265 -14.8646 -14.8646 -13.5598 -13.5598 -12.4138 -12.4138 -11.9944 -11.9944 -10.3716 -10.3716 -9.6512 -9.6512 -9.0208 -9.0208 -7.5478 -7.5478 -6.4311 -6.4311 -5.9400 -5.9400 -5.7781 -5.7781 -5.7666 -5.7666 -5.0555 -5.0555 -4.8439 -4.8439 -4.7189 -4.7189 -4.4195 -4.4195 -4.2962 -4.2962 -4.0162 -4.0162 -3.9015 -3.9015 -3.5392 -3.5392 -3.1202 -3.1202 -2.9668 -2.9668 -2.7334 -2.7334 -2.4840 -2.4840 -2.1981 -2.1981 -2.1184 -2.1184 -0.5688 -0.5688 -0.2074 -0.2074 0.0905 0.0905 0.4565 0.4565 4.0869 4.0869 4.4737 4.4737 7.1429 7.1429 7.5477 7.5477 8.2740 8.2740 8.6450 8.6451 9.0992 9.0992 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 0.0000 0.0000 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 = 0.0000-0.4872 0.1845 ( 7498 PWs) bands (ev): -20.7551 -20.7551 -20.7465 -20.7465 -19.9454 -19.9454 -19.9292 -19.9292 -14.8567 -14.8567 -13.5937 -13.5937 -12.4081 -12.4081 -12.0026 -12.0026 -10.3516 -10.3516 -9.5746 -9.5746 -9.0191 -9.0191 -7.5433 -7.5433 -6.4506 -6.4506 -5.9290 -5.9290 -5.8416 -5.8416 -5.7501 -5.7501 -5.0586 -5.0586 -4.8421 -4.8421 -4.7414 -4.7414 -4.4160 -4.4160 -4.2644 -4.2644 -3.9927 -3.9927 -3.9335 -3.9335 -3.6052 -3.6052 -3.2464 -3.2464 -2.9885 -2.9885 -2.7499 -2.7499 -2.5335 -2.5335 -2.2032 -2.2032 -1.9196 -1.9196 -0.6447 -0.6447 -0.1494 -0.1494 0.1127 0.1127 0.5382 0.5382 4.1223 4.1223 4.4905 4.4905 7.1200 7.1200 7.6371 7.6371 8.1805 8.1805 8.7244 8.7244 8.9432 8.9432 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 0.0000 0.0000 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 = 0.0000-0.4872-0.5465 ( 7496 PWs) bands (ev): -20.7535 -20.7535 -20.7445 -20.7445 -19.9470 -19.9470 -19.9318 -19.9318 -14.8487 -14.8487 -13.6270 -13.6270 -12.4020 -12.4020 -12.0125 -12.0125 -10.3275 -10.3275 -9.5022 -9.5022 -9.0130 -9.0130 -7.5421 -7.5421 -6.4712 -6.4712 -5.9246 -5.9246 -5.8712 -5.8712 -5.7712 -5.7712 -5.0202 -5.0202 -4.8692 -4.8692 -4.7596 -4.7596 -4.4468 -4.4468 -4.0949 -4.0949 -4.0785 -4.0785 -3.9840 -3.9840 -3.6604 -3.6604 -3.3195 -3.3195 -3.0337 -3.0337 -2.7656 -2.7656 -2.5883 -2.5883 -2.1581 -2.1581 -1.7861 -1.7861 -0.6963 -0.6963 -0.1154 -0.1154 0.1345 0.1345 0.6170 0.6170 4.1564 4.1564 4.5102 4.5102 7.0687 7.0687 7.8190 7.8190 8.1402 8.1402 8.7089 8.7089 8.7992 8.7992 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 0.0000 0.0000 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 0.0419 0.0848 ( 7524 PWs) bands (ev): -20.8290 -20.8290 -20.6729 -20.6729 -19.9745 -19.9745 -19.8950 -19.8950 -14.8794 -14.8794 -13.5940 -13.5940 -12.4086 -12.4086 -11.9911 -11.9911 -10.2456 -10.2456 -9.6645 -9.6645 -8.8958 -8.8958 -7.6577 -7.6577 -6.3080 -6.3080 -6.1573 -6.1573 -5.9989 -5.9989 -5.7697 -5.7697 -5.1377 -5.1377 -4.8340 -4.8340 -4.7182 -4.7182 -4.3676 -4.3676 -4.2003 -4.2003 -4.0912 -4.0912 -3.8511 -3.8511 -3.6512 -3.6512 -2.9822 -2.9822 -2.9149 -2.9149 -2.8283 -2.8283 -2.4382 -2.4382 -2.2497 -2.2497 -1.9384 -1.9384 -0.5260 -0.5260 -0.1781 -0.1781 0.1327 0.1327 0.4489 0.4489 3.9204 3.9204 4.5835 4.5835 6.7811 6.7811 8.1632 8.1632 8.7380 8.7380 8.9181 8.9181 9.0002 9.0002 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 0.0000 0.0000 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 0.0419 0.3285 ( 7524 PWs) bands (ev): -20.8243 -20.8243 -20.6736 -20.6736 -19.9798 -19.9798 -19.8946 -19.8946 -14.8765 -14.8765 -13.6187 -13.6187 -12.4115 -12.4115 -11.9771 -11.9771 -10.2884 -10.2884 -9.5585 -9.5585 -8.8643 -8.8643 -7.6367 -7.6367 -6.3357 -6.3357 -6.1560 -6.1560 -5.9882 -5.9882 -5.8180 -5.8180 -5.1708 -5.1708 -4.9139 -4.9139 -4.7731 -4.7731 -4.3609 -4.3609 -4.0831 -4.0831 -4.0419 -4.0419 -3.8737 -3.8737 -3.7922 -3.7922 -3.0594 -3.0594 -2.8919 -2.8919 -2.8639 -2.8639 -2.4734 -2.4734 -2.2020 -2.2020 -1.7958 -1.7958 -0.5178 -0.5178 -0.2541 -0.2541 0.1835 0.1835 0.5466 0.5466 3.9630 3.9630 4.6067 4.6067 7.1186 7.1186 7.9981 7.9981 8.3817 8.3817 8.5749 8.5749 9.1225 9.1226 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 0.0000 0.0000 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 0.0419-0.4025 ( 7519 PWs) bands (ev): -20.8239 -20.8239 -20.6738 -20.6738 -19.9808 -19.9808 -19.8932 -19.8932 -14.8747 -14.8747 -13.6338 -13.6338 -12.4303 -12.4303 -11.9448 -11.9448 -10.2722 -10.2722 -9.5662 -9.5662 -8.8878 -8.8878 -7.6378 -7.6378 -6.3482 -6.3482 -6.1503 -6.1503 -5.9854 -5.9854 -5.7988 -5.7988 -5.1162 -5.1162 -4.8701 -4.8701 -4.7578 -4.7578 -4.4045 -4.4045 -4.1049 -4.1049 -4.0026 -4.0026 -3.8231 -3.8231 -3.7795 -3.7795 -3.1463 -3.1463 -2.9027 -2.9027 -2.8199 -2.8199 -2.5525 -2.5525 -2.2143 -2.2143 -1.8511 -1.8511 -0.5598 -0.5598 -0.2540 -0.2540 0.1941 0.1941 0.5395 0.5395 4.0348 4.0348 4.6421 4.6421 7.3741 7.3741 7.7612 7.7612 8.2140 8.2140 8.6923 8.6923 9.1554 9.1554 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 0.0000 0.0000 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 0.0419-0.1589 ( 7530 PWs) bands (ev): -20.8286 -20.8286 -20.6731 -20.6731 -19.9756 -19.9756 -19.8935 -19.8935 -14.8776 -14.8776 -13.6095 -13.6095 -12.4281 -12.4281 -11.9573 -11.9573 -10.2288 -10.2288 -9.6728 -9.6728 -8.9181 -8.9181 -7.6601 -7.6601 -6.3345 -6.3345 -6.1308 -6.1308 -5.9890 -5.9890 -5.7587 -5.7587 -5.1120 -5.1120 -4.8032 -4.8032 -4.6971 -4.6971 -4.3709 -4.3709 -4.1826 -4.1826 -4.0498 -4.0498 -3.8380 -3.8380 -3.6562 -3.6562 -3.0798 -3.0798 -2.8590 -2.8590 -2.8446 -2.8446 -2.4740 -2.4740 -2.2860 -2.2860 -2.0076 -2.0076 -0.5688 -0.5688 -0.1830 -0.1830 0.1425 0.1425 0.4513 0.4513 3.9914 3.9914 4.6190 4.6190 6.8957 6.8957 8.0620 8.0620 8.6145 8.6145 9.0774 9.0774 9.1421 9.1421 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 0.0000 0.0000 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 0.2855 0.1144 ( 7526 PWs) bands (ev): -20.7776 -20.7776 -20.7253 -20.7253 -19.9484 -19.9484 -19.9237 -19.9237 -14.8655 -14.8655 -13.5789 -13.5789 -12.4165 -12.4165 -11.9964 -11.9964 -10.3530 -10.3530 -9.6136 -9.6136 -8.9827 -8.9827 -7.5625 -7.5625 -6.4086 -6.4086 -5.9820 -5.9820 -5.8166 -5.8166 -5.7441 -5.7441 -5.0586 -5.0586 -4.8813 -4.8813 -4.8054 -4.8054 -4.4331 -4.4331 -4.2401 -4.2401 -4.0170 -4.0170 -3.9149 -3.9149 -3.5973 -3.5973 -3.0377 -3.0377 -2.9734 -2.9734 -2.8088 -2.8088 -2.4426 -2.4426 -2.2523 -2.2523 -1.9784 -1.9784 -0.5473 -0.5473 -0.2394 -0.2394 0.0695 0.0695 0.5048 0.5048 3.9990 3.9990 4.5277 4.5277 6.9780 6.9780 8.1479 8.1479 8.3773 8.3773 8.5435 8.5435 9.1971 9.1971 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 0.0000 0.0000 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 0.2855 0.3581 ( 7527 PWs) bands (ev): -20.7737 -20.7737 -20.7251 -20.7251 -19.9501 -19.9501 -19.9269 -19.9269 -14.8573 -14.8573 -13.6152 -13.6152 -12.4126 -12.4126 -11.9973 -11.9973 -10.3450 -10.3450 -9.5230 -9.5230 -8.9704 -8.9704 -7.5551 -7.5551 -6.4547 -6.4547 -5.9509 -5.9509 -5.8402 -5.8402 -5.7705 -5.7705 -5.0635 -5.0635 -4.9073 -4.9073 -4.8500 -4.8500 -4.4834 -4.4834 -4.1280 -4.1280 -3.9910 -3.9910 -3.9312 -3.9312 -3.7127 -3.7127 -3.1456 -3.1456 -3.0016 -3.0016 -2.8097 -2.8097 -2.4973 -2.4973 -2.1842 -2.1842 -1.8184 -1.8184 -0.5899 -0.5899 -0.2308 -0.2308 0.0855 0.0855 0.6079 0.6079 4.0281 4.0281 4.5429 4.5429 7.2697 7.2697 7.9791 7.9791 8.3501 8.3501 8.3563 8.3563 8.8420 8.8420 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 0.0000 0.0000 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 0.2855-0.3729 ( 7502 PWs) bands (ev): -20.7733 -20.7733 -20.7253 -20.7253 -19.9518 -19.9518 -19.9246 -19.9246 -14.8540 -14.8540 -13.6323 -13.6323 -12.4271 -12.4271 -11.9770 -11.9770 -10.3091 -10.3091 -9.5390 -9.5390 -9.0002 -9.0002 -7.5570 -7.5570 -6.4341 -6.4341 -5.9538 -5.9538 -5.8884 -5.8884 -5.7240 -5.7240 -5.0102 -5.0102 -4.8651 -4.8651 -4.8179 -4.8179 -4.4886 -4.4886 -4.0948 -4.0948 -3.9841 -3.9841 -3.9309 -3.9309 -3.7232 -3.7232 -3.2029 -3.2029 -2.9899 -2.9899 -2.8256 -2.8256 -2.5790 -2.5790 -2.1925 -2.1925 -1.8863 -1.8863 -0.6630 -0.6630 -0.1757 -0.1757 0.0995 0.0995 0.6012 0.6012 4.0985 4.0985 4.5886 4.5886 7.2366 7.2366 7.9147 7.9147 8.3983 8.3983 8.6782 8.6782 8.7185 8.7185 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 0.0000 0.0000 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 0.2855-0.1293 ( 7499 PWs) bands (ev): -20.7773 -20.7773 -20.7255 -20.7255 -19.9499 -19.9499 -19.9215 -19.9215 -14.8623 -14.8623 -13.5963 -13.5963 -12.4308 -12.4308 -11.9755 -11.9755 -10.3168 -10.3168 -9.6307 -9.6307 -9.0103 -9.0103 -7.5663 -7.5663 -6.3903 -6.3903 -5.9760 -5.9760 -5.8618 -5.8618 -5.7012 -5.7012 -5.0583 -5.0583 -4.8151 -4.8151 -4.7658 -4.7658 -4.4274 -4.4274 -4.2049 -4.2049 -3.9793 -3.9793 -3.9142 -3.9142 -3.6373 -3.6373 -3.1199 -3.1199 -2.9237 -2.9237 -2.8277 -2.8277 -2.5246 -2.5246 -2.2375 -2.2375 -2.0808 -2.0808 -0.6375 -0.6375 -0.1674 -0.1674 0.0858 0.0858 0.4993 0.4993 4.0707 4.0707 4.5717 4.5717 6.9738 6.9738 8.0330 8.0330 8.5071 8.5071 8.8618 8.8618 9.0360 9.0360 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 0.0000 0.0000 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 = 0.2000-0.4454 0.0256 ( 7514 PWs) bands (ev): -20.7911 -20.7911 -20.7089 -20.7089 -19.9759 -19.9759 -19.8965 -19.8965 -14.8862 -14.8862 -13.5748 -13.5748 -12.4105 -12.4105 -12.0112 -12.0112 -10.3064 -10.3064 -9.6173 -9.6173 -8.9543 -8.9543 -7.5795 -7.5795 -6.4903 -6.4903 -6.0324 -6.0324 -5.7686 -5.7686 -5.7514 -5.7514 -5.1552 -5.1552 -4.7966 -4.7966 -4.6801 -4.6801 -4.3828 -4.3828 -4.2681 -4.2681 -4.0452 -4.0452 -3.8649 -3.8649 -3.5523 -3.5523 -3.1239 -3.1239 -3.0694 -3.0694 -2.7058 -2.7058 -2.4967 -2.4967 -2.2859 -2.2859 -1.9327 -1.9327 -0.5891 -0.5891 -0.2429 -0.2429 0.1457 0.1457 0.4360 0.4360 4.0510 4.0510 4.4962 4.4962 7.2582 7.2582 7.4923 7.4923 8.3178 8.3178 8.6317 8.6317 9.0412 9.0412 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 0.0000 0.0000 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 = 0.2000-0.4454 0.2693 ( 7503 PWs) bands (ev): -20.7890 -20.7890 -20.7068 -20.7068 -19.9783 -19.9783 -19.8990 -19.8990 -14.8767 -14.8767 -13.6132 -13.6132 -12.4004 -12.4004 -12.0263 -12.0263 -10.2754 -10.2754 -9.5332 -9.5332 -8.9493 -8.9493 -7.5797 -7.5797 -6.5278 -6.5278 -6.0027 -6.0027 -5.8487 -5.8487 -5.7442 -5.7442 -5.0880 -5.0880 -4.8508 -4.8508 -4.7203 -4.7203 -4.3779 -4.3779 -4.2374 -4.2374 -3.9874 -3.9874 -3.9606 -3.9606 -3.6238 -3.6238 -3.2283 -3.2283 -3.0912 -3.0912 -2.7358 -2.7358 -2.5138 -2.5138 -2.2328 -2.2328 -1.7813 -1.7813 -0.6680 -0.6680 -0.1788 -0.1788 0.1638 0.1638 0.5347 0.5347 4.0828 4.0828 4.5093 4.5093 7.2684 7.2684 7.5458 7.5458 8.3114 8.3114 8.5597 8.5597 8.8393 8.8393 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 0.0000 0.0000 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 = 0.2000-0.4454-0.4617 ( 7527 PWs) bands (ev): -20.7889 -20.7889 -20.7066 -20.7066 -19.9775 -19.9775 -19.8995 -19.8995 -14.8795 -14.8795 -13.6172 -13.6172 -12.4223 -12.4223 -11.9937 -11.9937 -10.2906 -10.2906 -9.5172 -9.5172 -8.9662 -8.9662 -7.5767 -7.5767 -6.5063 -6.5063 -6.0250 -6.0250 -5.8655 -5.8655 -5.7167 -5.7167 -5.0860 -5.0860 -4.7796 -4.7796 -4.6770 -4.6770 -4.4456 -4.4456 -4.1027 -4.1027 -4.0230 -4.0230 -3.9601 -3.9601 -3.6529 -3.6529 -3.3232 -3.3232 -2.9668 -2.9668 -2.7742 -2.7742 -2.5962 -2.5962 -2.2315 -2.2315 -1.8776 -1.8776 -0.7079 -0.7079 -0.1799 -0.1799 0.1795 0.1795 0.5428 0.5428 4.1542 4.1542 4.5540 4.5540 7.2136 7.2136 7.9513 7.9513 8.3144 8.3144 8.5860 8.5860 8.7677 8.7677 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 0.0000 0.0000 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 = 0.2000-0.4454-0.2180 ( 7516 PWs) bands (ev): -20.7911 -20.7911 -20.7087 -20.7087 -19.9750 -19.9750 -19.8969 -19.8969 -14.8889 -14.8889 -13.5791 -13.5791 -12.4311 -12.4311 -11.9792 -11.9792 -10.3231 -10.3231 -9.6030 -9.6030 -8.9664 -8.9664 -7.5792 -7.5792 -6.4666 -6.4666 -6.0454 -6.0454 -5.8134 -5.8134 -5.7068 -5.7068 -5.1711 -5.1711 -4.7322 -4.7322 -4.6303 -4.6303 -4.4277 -4.4277 -4.1468 -4.1468 -4.0129 -4.0129 -3.9143 -3.9143 -3.5942 -3.5942 -3.2415 -3.2415 -2.8938 -2.8938 -2.7545 -2.7545 -2.5807 -2.5807 -2.2470 -2.2470 -2.0821 -2.0821 -0.6445 -0.6445 -0.2336 -0.2336 0.1633 0.1633 0.4511 0.4511 4.1225 4.1225 4.5386 4.5386 7.2388 7.2388 7.7986 7.7986 8.3800 8.3800 8.6543 8.6543 8.8889 8.8889 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 0.0000 0.0000 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 = 0.2000-0.2017 0.0552 ( 7531 PWs) bands (ev): -20.8338 -20.8338 -20.6652 -20.6652 -19.9897 -19.9897 -19.8801 -19.8801 -14.8998 -14.8998 -13.5903 -13.5903 -12.4031 -12.4031 -12.0044 -12.0044 -10.1953 -10.1953 -9.6702 -9.6702 -8.8667 -8.8667 -7.6732 -7.6732 -6.4235 -6.4235 -6.2534 -6.2534 -5.8667 -5.8667 -5.7715 -5.7715 -5.1879 -5.1879 -4.7685 -4.7685 -4.6211 -4.6211 -4.4109 -4.4109 -4.1487 -4.1487 -4.0836 -4.0836 -3.8521 -3.8521 -3.5960 -3.5960 -3.0675 -3.0675 -2.9522 -2.9522 -2.8317 -2.8317 -2.4682 -2.4682 -2.2473 -2.2473 -1.8995 -1.8995 -0.5659 -0.5659 -0.1832 -0.1832 0.2585 0.2585 0.3282 0.3282 3.9675 3.9675 4.5604 4.5604 6.8622 6.8622 7.8888 7.8888 8.5030 8.5030 8.7925 8.7925 8.9075 8.9075 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 0.0000 0.0000 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 = 0.2000-0.2017 0.2989 ( 7535 PWs) bands (ev): -20.8299 -20.8299 -20.6651 -20.6651 -19.9944 -19.9944 -19.8803 -19.8803 -14.8956 -14.8956 -13.6170 -13.6170 -12.3994 -12.3994 -12.0065 -12.0065 -10.2126 -10.2126 -9.5725 -9.5725 -8.8417 -8.8417 -7.6602 -7.6602 -6.4636 -6.4636 -6.2196 -6.2196 -5.8695 -5.8695 -5.8383 -5.8383 -5.1584 -5.1584 -4.8767 -4.8767 -4.6625 -4.6625 -4.3420 -4.3420 -4.1532 -4.1532 -3.9977 -3.9977 -3.9270 -3.9270 -3.6899 -3.6899 -3.0861 -3.0861 -3.0708 -3.0708 -2.8136 -2.8136 -2.4673 -2.4673 -2.2120 -2.2120 -1.7580 -1.7580 -0.6132 -0.6132 -0.1913 -0.1913 0.3538 0.3538 0.3831 0.3831 4.0151 4.0151 4.5794 4.5794 7.0537 7.0537 7.6892 7.6892 8.3408 8.3408 8.6727 8.6727 8.8764 8.8764 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 0.0000 0.0000 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 = 0.2000-0.2017-0.4321 ( 7548 PWs) bands (ev): -20.8296 -20.8296 -20.6650 -20.6650 -19.9944 -19.9944 -19.8802 -19.8802 -14.8996 -14.8996 -13.6197 -13.6197 -12.4259 -12.4259 -11.9609 -11.9609 -10.2540 -10.2540 -9.5426 -9.5426 -8.8498 -8.8498 -7.6608 -7.6608 -6.4383 -6.4383 -6.2587 -6.2587 -5.8786 -5.8786 -5.7963 -5.7963 -5.1526 -5.1526 -4.8242 -4.8242 -4.6396 -4.6396 -4.4019 -4.4019 -4.1262 -4.1262 -4.0097 -4.0097 -3.8677 -3.8677 -3.6854 -3.6854 -3.1914 -3.1914 -2.9573 -2.9573 -2.8039 -2.8039 -2.5319 -2.5319 -2.2400 -2.2400 -1.8412 -1.8412 -0.6220 -0.6220 -0.2474 -0.2474 0.3737 0.3737 0.3833 0.3833 4.0865 4.0865 4.6174 4.6174 7.3504 7.3504 7.7077 7.7077 8.2647 8.2647 8.6539 8.6539 8.9841 8.9841 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 0.0000 0.0000 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 = 0.2000-0.2017-0.1885 ( 7532 PWs) bands (ev): -20.8335 -20.8335 -20.6652 -20.6652 -19.9896 -19.9896 -19.8800 -19.8800 -14.9038 -14.9038 -13.5932 -13.5932 -12.4291 -12.4291 -11.9586 -11.9586 -10.2433 -10.2433 -9.6356 -9.6356 -8.8716 -8.8716 -7.6753 -7.6753 -6.3979 -6.3979 -6.2854 -6.2854 -5.8565 -5.8565 -5.7518 -5.7518 -5.2053 -5.2053 -4.7284 -4.7284 -4.5982 -4.5982 -4.4155 -4.4155 -4.1098 -4.1098 -4.0688 -4.0688 -3.8488 -3.8488 -3.5967 -3.5967 -3.1254 -3.1254 -2.8782 -2.8782 -2.8290 -2.8290 -2.4957 -2.4957 -2.2860 -2.2860 -2.0147 -2.0147 -0.5708 -0.5708 -0.2584 -0.2584 0.2708 0.2708 0.3554 0.3554 4.0357 4.0357 4.5991 4.5991 7.0588 7.0588 8.1480 8.1480 8.2589 8.2589 8.8245 8.8245 8.9802 8.9802 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 0.0000 0.0000 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 0.0837 0.1696 ( 7544 PWs) bands (ev): -20.7799 -20.7799 -20.7185 -20.7185 -19.9598 -19.9598 -19.9150 -19.9150 -14.8736 -14.8736 -13.6049 -13.6049 -12.4199 -12.4199 -12.0080 -12.0080 -10.3068 -10.3068 -9.5587 -9.5587 -8.9247 -8.9247 -7.5824 -7.5824 -6.3743 -6.3743 -6.1009 -6.1009 -5.8006 -5.8006 -5.7458 -5.7458 -5.0540 -5.0540 -4.9566 -4.9566 -4.8637 -4.8637 -4.5106 -4.5106 -4.0633 -4.0633 -3.9834 -3.9834 -3.8496 -3.8496 -3.7526 -3.7526 -3.1243 -3.1243 -2.8935 -2.8935 -2.8531 -2.8531 -2.4663 -2.4663 -2.2569 -2.2569 -1.8696 -1.8696 -0.4801 -0.4801 -0.3217 -0.3217 0.0383 0.0383 0.5724 0.5724 3.9168 3.9168 4.5745 4.5745 7.2895 7.2895 8.0105 8.0105 8.6691 8.6691 8.8515 8.8515 9.0653 9.0653 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 0.0000 0.0000 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 0.0837 0.4133 ( 7542 PWs) bands (ev): -20.7773 -20.7773 -20.7200 -20.7200 -19.9630 -19.9630 -19.9126 -19.9126 -14.8716 -14.8716 -13.6224 -13.6224 -12.4360 -12.4360 -11.9773 -11.9773 -10.3079 -10.3079 -9.5394 -9.5394 -8.9339 -8.9339 -7.5757 -7.5757 -6.3866 -6.3866 -6.0715 -6.0715 -5.8271 -5.8271 -5.7318 -5.7318 -5.0943 -5.0943 -4.9120 -4.9120 -4.8558 -4.8558 -4.4859 -4.4859 -4.0167 -4.0167 -3.9477 -3.9477 -3.9204 -3.9204 -3.7675 -3.7675 -3.0804 -3.0804 -2.9552 -2.9552 -2.8664 -2.8664 -2.5324 -2.5324 -2.2542 -2.2542 -1.8762 -1.8762 -0.5026 -0.5026 -0.3426 -0.3426 0.0513 0.0513 0.5919 0.5919 3.9791 3.9791 4.6138 4.6138 7.6119 7.6119 7.8711 7.8711 8.2677 8.2677 8.8567 8.8567 8.9374 8.9374 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 0.0000 0.0000 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 0.0837-0.3177 ( 7529 PWs) bands (ev): -20.7798 -20.7798 -20.7189 -20.7189 -19.9626 -19.9626 -19.9104 -19.9104 -14.8701 -14.8701 -13.6346 -13.6346 -12.4569 -12.4569 -11.9397 -11.9397 -10.2774 -10.2774 -9.5893 -9.5893 -8.9706 -8.9706 -7.5871 -7.5871 -6.3751 -6.3751 -6.0427 -6.0427 -5.8406 -5.8406 -5.7190 -5.7190 -4.9846 -4.9846 -4.8888 -4.8888 -4.7743 -4.7743 -4.4958 -4.4958 -4.0853 -4.0853 -3.9541 -3.9541 -3.8280 -3.8280 -3.7637 -3.7637 -3.1176 -3.1176 -2.9414 -2.9414 -2.8618 -2.8618 -2.5710 -2.5710 -2.3134 -2.3134 -2.0042 -2.0042 -0.5744 -0.5744 -0.3070 -0.3070 0.0499 0.0499 0.5444 0.5444 4.0582 4.0582 4.6663 4.6663 7.4814 7.4814 7.8391 7.8391 8.4658 8.4658 8.7522 8.7522 9.1640 9.1640 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 0.0000 0.0000 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 0.0837-0.0741 ( 7527 PWs) bands (ev): -20.7823 -20.7823 -20.7175 -20.7175 -19.9596 -19.9596 -19.9126 -19.9126 -14.8721 -14.8721 -13.6171 -13.6171 -12.4448 -12.4448 -11.9661 -11.9661 -10.2758 -10.2758 -9.6089 -9.6089 -8.9622 -8.9622 -7.5926 -7.5926 -6.3716 -6.3716 -6.0598 -6.0598 -5.8216 -5.8216 -5.7236 -5.7236 -4.9972 -4.9972 -4.8954 -4.8954 -4.7942 -4.7942 -4.4760 -4.4760 -4.1157 -4.1157 -3.9797 -3.9797 -3.8942 -3.8942 -3.6705 -3.6705 -3.0961 -3.0961 -2.9087 -2.9087 -2.8647 -2.8647 -2.5284 -2.5284 -2.3106 -2.3106 -1.9923 -1.9923 -0.5617 -0.5617 -0.2774 -0.2774 0.0378 0.0378 0.5251 0.5251 3.9950 3.9950 4.6259 4.6259 7.1851 7.1851 8.2003 8.2003 8.5983 8.5983 8.7363 8.7363 9.3159 9.3159 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 0.0000 0.0000 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 0.3273 0.1992 ( 7536 PWs) bands (ev): -20.7742 -20.7742 -20.7219 -20.7219 -19.9751 -19.9751 -19.9008 -19.9008 -14.8867 -14.8867 -13.5986 -13.5986 -12.4159 -12.4159 -12.0213 -12.0213 -10.2971 -10.2971 -9.5452 -9.5452 -8.9202 -8.9202 -7.5755 -7.5755 -6.4810 -6.4810 -6.0474 -6.0474 -5.7648 -5.7648 -5.7436 -5.7436 -5.1331 -5.1331 -4.8766 -4.8766 -4.8166 -4.8166 -4.4255 -4.4255 -4.1435 -4.1435 -3.9807 -3.9807 -3.8593 -3.8593 -3.6841 -3.6841 -3.1765 -3.1765 -2.9842 -2.9842 -2.7824 -2.7824 -2.4957 -2.4957 -2.2837 -2.2837 -1.8335 -1.8335 -0.5334 -0.5334 -0.3364 -0.3364 0.0843 0.0843 0.5388 0.5388 3.9661 3.9661 4.5407 4.5407 7.4411 7.4411 7.9374 7.9374 8.0938 8.0938 8.6815 8.6815 9.2338 9.2338 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 0.0000 0.0000 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 0.3273 0.4429 ( 7537 PWs) bands (ev): -20.7754 -20.7754 -20.7196 -20.7196 -19.9736 -19.9736 -19.9031 -19.9031 -14.8814 -14.8814 -13.6231 -13.6231 -12.4298 -12.4298 -11.9982 -11.9982 -10.2667 -10.2667 -9.5338 -9.5338 -8.9422 -8.9422 -7.5836 -7.5836 -6.5083 -6.5083 -6.0022 -6.0022 -5.8095 -5.8095 -5.7203 -5.7203 -5.0359 -5.0359 -4.8783 -4.8783 -4.7959 -4.7959 -4.4766 -4.4766 -4.0825 -4.0825 -3.9953 -3.9953 -3.8964 -3.8964 -3.6888 -3.6888 -3.1798 -3.1798 -3.0246 -3.0246 -2.7885 -2.7885 -2.5724 -2.5724 -2.2624 -2.2624 -1.8553 -1.8553 -0.5996 -0.5996 -0.2913 -0.2913 0.0748 0.0748 0.5714 0.5714 4.0168 4.0168 4.5805 4.5805 7.5705 7.5705 7.9305 7.9305 8.2784 8.2784 8.5214 8.5214 8.9861 8.9861 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 0.0000 0.0000 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 0.3273-0.2881 ( 7528 PWs) bands (ev): -20.7757 -20.7757 -20.7207 -20.7207 -19.9736 -19.9736 -19.9005 -19.9005 -14.8852 -14.8852 -13.6228 -13.6228 -12.4539 -12.4539 -11.9577 -11.9577 -10.2715 -10.2715 -9.5709 -9.5709 -8.9656 -8.9656 -7.5842 -7.5842 -6.4663 -6.4663 -6.0138 -6.0138 -5.8031 -5.8031 -5.6916 -5.6916 -5.0508 -5.0508 -4.8142 -4.8142 -4.7051 -4.7051 -4.4641 -4.4641 -4.1118 -4.1118 -3.9503 -3.9503 -3.8678 -3.8678 -3.7159 -3.7159 -3.2073 -3.2073 -2.9434 -2.9434 -2.8135 -2.8135 -2.6267 -2.6267 -2.3093 -2.3093 -2.0170 -2.0170 -0.6441 -0.6441 -0.2881 -0.2881 0.0859 0.0859 0.5299 0.5299 4.1065 4.1065 4.6412 4.6412 7.4322 7.4322 7.9928 7.9928 8.5154 8.5154 8.6348 8.6348 8.8003 8.8003 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 0.0000 0.0000 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 0.3273-0.0445 ( 7523 PWs) bands (ev): -20.7744 -20.7744 -20.7231 -20.7231 -19.9750 -19.9750 -19.8983 -19.8983 -14.8904 -14.8904 -13.5981 -13.5981 -12.4437 -12.4437 -11.9770 -11.9770 -10.3019 -10.3019 -9.5824 -9.5824 -8.9436 -8.9436 -7.5762 -7.5762 -6.4400 -6.4400 -6.0499 -6.0499 -5.7687 -5.7687 -5.7067 -5.7067 -5.1644 -5.1644 -4.8102 -4.8102 -4.7292 -4.7292 -4.3967 -4.3967 -4.1003 -4.1003 -4.0031 -4.0031 -3.9062 -3.9062 -3.6570 -3.6570 -3.1225 -3.1225 -2.9628 -2.9628 -2.8203 -2.8203 -2.5567 -2.5567 -2.3320 -2.3320 -1.9849 -1.9849 -0.5917 -0.5917 -0.3231 -0.3231 0.0990 0.0990 0.4975 0.4975 4.0546 4.0546 4.5992 4.5992 7.2639 7.2639 8.2626 8.2626 8.2789 8.2789 8.6504 8.6504 9.0142 9.0142 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 0.0000 0.0000 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 = 0.4000-0.4035 0.1104 ( 7522 PWs) bands (ev): -20.8120 -20.8120 -20.6792 -20.6792 -20.0012 -20.0012 -19.8745 -19.8745 -14.9205 -14.9205 -13.5992 -13.5992 -12.4040 -12.4040 -12.0397 -12.0397 -10.1926 -10.1926 -9.5616 -9.5616 -8.8419 -8.8419 -7.6419 -7.6419 -6.5222 -6.5222 -6.2568 -6.2568 -5.8054 -5.8054 -5.7625 -5.7625 -5.1126 -5.1126 -4.7856 -4.7856 -4.6550 -4.6550 -4.3568 -4.3568 -4.1531 -4.1531 -4.0582 -4.0582 -3.8536 -3.8536 -3.5771 -3.5771 -3.2052 -3.2052 -3.1128 -3.1128 -2.6876 -2.6876 -2.5221 -2.5221 -2.3419 -2.3419 -1.7765 -1.7765 -0.6006 -0.6006 -0.3122 -0.3122 0.2653 0.2653 0.3807 0.3807 3.9911 3.9911 4.5283 4.5283 7.4810 7.4810 7.5725 7.5725 8.2940 8.2940 8.5502 8.5502 8.9612 8.9612 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 0.0000 0.0000 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 = 0.4000-0.4035 0.3541 ( 7508 PWs) bands (ev): -20.8115 -20.8115 -20.6787 -20.6787 -20.0012 -20.0012 -19.8752 -19.8752 -14.9203 -14.9203 -13.6113 -13.6113 -12.4210 -12.4210 -12.0150 -12.0150 -10.1954 -10.1954 -9.5337 -9.5337 -8.8523 -8.8523 -7.6442 -7.6442 -6.5407 -6.5407 -6.2277 -6.2277 -5.8343 -5.8343 -5.7365 -5.7365 -5.0643 -5.0643 -4.7844 -4.7844 -4.6157 -4.6157 -4.3907 -4.3907 -4.1540 -4.1540 -4.0017 -4.0017 -3.9102 -3.9102 -3.6111 -3.6111 -3.2406 -3.2406 -3.0715 -3.0715 -2.7428 -2.7428 -2.5497 -2.5497 -2.3296 -2.3296 -1.8072 -1.8072 -0.6410 -0.6410 -0.3083 -0.3083 0.2562 0.2562 0.4324 0.4324 4.0550 4.0550 4.5661 4.5661 7.5137 7.5137 7.7369 7.7369 8.3221 8.3221 8.4887 8.4887 8.9041 8.9041 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 0.0000 0.0000 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 = 0.4000-0.4035-0.3769 ( 7517 PWs) bands (ev): -20.8123 -20.8123 -20.6792 -20.6792 -19.9994 -19.9994 -19.8745 -19.8745 -14.9273 -14.9273 -13.6032 -13.6032 -12.4511 -12.4511 -11.9668 -11.9668 -10.2289 -10.2289 -9.5563 -9.5563 -8.8637 -8.8637 -7.6506 -7.6506 -6.4821 -6.4821 -6.2687 -6.2687 -5.8073 -5.8073 -5.7028 -5.7028 -5.0372 -5.0372 -4.7112 -4.7112 -4.5394 -4.5394 -4.4740 -4.4740 -4.1368 -4.1368 -3.9455 -3.9455 -3.8723 -3.8723 -3.6557 -3.6557 -3.3185 -3.3185 -2.9260 -2.9260 -2.7798 -2.7798 -2.6388 -2.6388 -2.3272 -2.3272 -1.9910 -1.9910 -0.6328 -0.6328 -0.3688 -0.3688 0.2568 0.2568 0.4163 0.4163 4.1492 4.1492 4.6232 4.6232 7.5028 7.5028 8.0252 8.0252 8.2701 8.2701 8.4924 8.4924 8.7981 8.7981 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 0.0000 0.0000 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 = 0.4000-0.4035-0.1332 ( 7519 PWs) bands (ev): -20.8128 -20.8128 -20.6798 -20.6798 -19.9993 -19.9993 -19.8738 -19.8738 -14.9275 -14.9275 -13.5908 -13.5908 -12.4387 -12.4387 -11.9869 -11.9869 -10.2271 -10.2271 -9.5814 -9.5814 -8.8558 -8.8558 -7.6467 -7.6467 -6.4694 -6.4694 -6.2882 -6.2882 -5.7779 -5.7779 -5.7255 -5.7255 -5.1228 -5.1228 -4.7232 -4.7232 -4.5466 -4.5466 -4.4255 -4.4255 -4.1037 -4.1037 -4.0257 -4.0257 -3.8730 -3.8730 -3.5954 -3.5954 -3.2540 -3.2540 -2.9864 -2.9864 -2.7275 -2.7275 -2.6038 -2.6038 -2.3588 -2.3588 -1.9398 -1.9398 -0.5817 -0.5817 -0.3869 -0.3869 0.2611 0.2611 0.3722 0.3722 4.0792 4.0792 4.5850 4.5850 7.4790 7.4790 7.7712 7.7712 8.3613 8.3613 8.6030 8.6030 8.9767 8.9768 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 0.0000 0.0000 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 = 0.4000-0.1599 0.1400 ( 7554 PWs) bands (ev): -20.8151 -20.8151 -20.6785 -20.6785 -19.9933 -19.9933 -19.8813 -19.8813 -14.9077 -14.9077 -13.6055 -13.6055 -12.4075 -12.4075 -12.0267 -12.0267 -10.2019 -10.2019 -9.5761 -9.5761 -8.8457 -8.8457 -7.6513 -7.6513 -6.4600 -6.4600 -6.2173 -6.2173 -5.8518 -5.8518 -5.7873 -5.7873 -5.1152 -5.1152 -4.8565 -4.8565 -4.7043 -4.7043 -4.3727 -4.3727 -4.0940 -4.0940 -4.0307 -4.0307 -3.8470 -3.8470 -3.6573 -3.6573 -3.1881 -3.1881 -2.9811 -2.9811 -2.8116 -2.8116 -2.5034 -2.5034 -2.2724 -2.2724 -1.7962 -1.7962 -0.5492 -0.5492 -0.3026 -0.3026 0.1719 0.1719 0.4661 0.4661 3.9427 3.9427 4.5638 4.5638 7.2597 7.2597 7.9457 7.9457 8.2254 8.2254 8.7756 8.7756 9.1093 9.1093 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 0.0000 0.0000 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 = 0.4000-0.1599 0.3837 ( 7522 PWs) bands (ev): -20.8130 -20.8130 -20.6796 -20.6796 -19.9956 -19.9956 -19.8797 -19.8797 -14.9107 -14.9107 -13.6109 -13.6109 -12.4268 -12.4268 -11.9942 -11.9942 -10.2385 -10.2385 -9.5385 -9.5385 -8.8415 -8.8415 -7.6417 -7.6417 -6.4327 -6.4327 -6.2369 -6.2369 -5.8555 -5.8555 -5.7743 -5.7743 -5.1474 -5.1474 -4.8524 -4.8524 -4.6995 -4.6995 -4.3469 -4.3469 -4.0456 -4.0456 -3.9760 -3.9760 -3.9327 -3.9327 -3.6965 -3.6965 -3.1012 -3.1012 -3.0331 -3.0331 -2.8532 -2.8532 -2.5176 -2.5176 -2.2985 -2.2985 -1.8157 -1.8157 -0.5446 -0.5446 -0.3671 -0.3671 0.2163 0.2163 0.4755 0.4755 4.0175 4.0175 4.6037 4.6037 7.5571 7.5571 7.8763 7.8763 8.0238 8.0238 8.5148 8.5148 9.0313 9.0313 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 0.0000 0.0000 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 = 0.4000-0.1599-0.3473 ( 7534 PWs) bands (ev): -20.8147 -20.8147 -20.6792 -20.6792 -19.9933 -19.9933 -19.8795 -19.8795 -14.9128 -14.9128 -13.6151 -13.6151 -12.4537 -12.4537 -11.9476 -11.9476 -10.2376 -10.2376 -9.5734 -9.5734 -8.8687 -8.8687 -7.6552 -7.6552 -6.4349 -6.4349 -6.2211 -6.2211 -5.8449 -5.8449 -5.7277 -5.7277 -5.0808 -5.0808 -4.7662 -4.7662 -4.6552 -4.6552 -4.4108 -4.4108 -4.1218 -4.1218 -3.9585 -3.9585 -3.8212 -3.8212 -3.6920 -3.6920 -3.1985 -3.1985 -2.9120 -2.9120 -2.8582 -2.8582 -2.5838 -2.5838 -2.3397 -2.3397 -1.9754 -1.9754 -0.5498 -0.5498 -0.3987 -0.3987 0.1816 0.1816 0.4676 0.4676 4.0976 4.0976 4.6586 4.6586 7.5766 7.5766 7.8680 7.8680 8.1924 8.1924 8.6700 8.6700 9.0488 9.0488 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 0.0000 0.0000 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 = 0.4000-0.1599-0.1036 ( 7530 PWs) bands (ev): -20.8168 -20.8168 -20.6781 -20.6781 -19.9910 -19.9910 -19.8811 -19.8811 -14.9098 -14.9098 -13.6095 -13.6095 -12.4394 -12.4394 -11.9752 -11.9752 -10.2003 -10.2003 -9.6094 -9.6094 -8.8762 -8.8762 -7.6621 -7.6621 -6.4725 -6.4725 -6.1890 -6.1890 -5.8402 -5.8402 -5.7365 -5.7365 -5.0895 -5.0895 -4.7557 -4.7557 -4.6539 -4.6539 -4.4046 -4.4046 -4.1008 -4.1008 -4.0477 -4.0477 -3.8434 -3.8434 -3.6216 -3.6216 -3.1734 -3.1734 -2.9566 -2.9566 -2.8071 -2.8071 -2.5723 -2.5723 -2.3315 -2.3315 -1.9398 -1.9398 -0.5594 -0.5594 -0.3292 -0.3292 0.1340 0.1340 0.4609 0.4609 4.0185 4.0185 4.6179 4.6179 7.2876 7.2876 8.1087 8.1087 8.3571 8.3571 8.6944 8.6944 9.0631 9.0631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.7885 ev ! total energy = -242.75037495 Ry Harris-Foulkes estimate = -242.75037495 Ry estimated scf accuracy < 8.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -189.49997089 Ry hartree contribution = 120.28080860 Ry xc contribution = -76.86210637 Ry ewald contribution = -96.66910629 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file H3C2O.save init_run : 13.32s CPU 7.01s WALL ( 1 calls) electrons : 361.84s CPU 198.27s WALL ( 1 calls) Called by init_run: wfcinit : 12.19s CPU 6.30s WALL ( 1 calls) potinit : 0.42s CPU 0.25s WALL ( 1 calls) Called by electrons: c_bands : 316.00s CPU 174.28s WALL ( 13 calls) sum_band : 44.68s CPU 23.33s WALL ( 13 calls) v_of_rho : 0.18s CPU 0.09s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.16s CPU 0.09s WALL ( 14 calls) newd : 0.61s CPU 0.33s WALL ( 14 calls) mix_rho : 0.12s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.83s CPU 0.48s WALL ( 1134 calls) cegterg : 310.29s CPU 171.28s WALL ( 546 calls) Called by sum_band: sum_band:bec : 2.12s CPU 1.11s WALL ( 546 calls) addusdens : 0.50s CPU 0.29s WALL ( 13 calls) Called by *egterg: h_psi : 198.53s CPU 106.06s WALL ( 2466 calls) s_psi : 14.25s CPU 7.35s WALL ( 2466 calls) g_psi : 0.44s CPU 0.22s WALL ( 1878 calls) cdiaghg : 68.74s CPU 41.35s WALL ( 2424 calls) cegterg:over : 14.62s CPU 7.97s WALL ( 1878 calls) cegterg:upda : 11.56s CPU 6.46s WALL ( 1878 calls) cegterg:last : 2.79s CPU 1.94s WALL ( 549 calls) cdiaghg:chol : 4.02s CPU 2.39s WALL ( 2424 calls) cdiaghg:inve : 2.62s CPU 1.61s WALL ( 2424 calls) cdiaghg:para : 4.64s CPU 2.84s WALL ( 4848 calls) Called by h_psi: h_psi:vloc : 168.86s CPU 90.47s WALL ( 2466 calls) h_psi:vnl : 29.06s CPU 15.21s WALL ( 2466 calls) add_vuspsi : 14.55s CPU 7.56s WALL ( 2466 calls) General routines calbec : 19.66s CPU 10.27s WALL ( 3012 calls) fft : 0.45s CPU 0.24s WALL ( 418 calls) ffts : 0.13s CPU 0.05s WALL ( 108 calls) fftw : 188.56s CPU 100.61s WALL ( 604800 calls) interpolate : 0.19s CPU 0.10s WALL ( 108 calls) Parallel routines fft_scatter : 89.72s CPU 47.78s WALL ( 605326 calls) PWSCF : 6m20.46s CPU 3m37.24s WALL This run was terminated on: 0:29:14 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=