Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:54:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 31 9 3131 1355 217 Max 55 32 10 3137 1373 221 Sum 1957 1121 331 112811 49145 7873 bravais-lattice index = 14 lattice parameter (alat) = 7.3095 a.u. unit-cell volume = 1129.9690 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 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)= 7.309460 celldm(2)= 1.458893 celldm(3)= 2.162358 celldm(4)= -0.188118 celldm(5)= -0.178613 celldm(6)= -0.270701 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.394924 1.404423 0.000000 ) a(3) = ( -0.386226 -0.531163 2.060215 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.281200 0.259968 ) b(2) = ( 0.000000 0.712036 0.183577 ) b(3) = ( 0.000000 0.000000 0.485386 ) 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= 53 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0095238 k( 2) = ( 0.0000000 0.0000000 0.1617954), wk = 0.0190476 k( 3) = ( 0.0000000 0.1424072 0.0367153), wk = 0.0190476 k( 4) = ( 0.0000000 0.1424072 0.1985107), wk = 0.0190476 k( 5) = ( 0.0000000 0.1424072 -0.1250801), wk = 0.0190476 k( 6) = ( 0.0000000 0.2848144 0.0734306), wk = 0.0190476 k( 7) = ( 0.0000000 0.2848144 0.2352260), wk = 0.0190476 k( 8) = ( 0.0000000 0.2848144 -0.0883648), wk = 0.0190476 k( 9) = ( 0.1428571 0.0401715 0.0371382), wk = 0.0190476 k( 10) = ( 0.1428571 0.0401715 0.1989336), wk = 0.0190476 k( 11) = ( 0.1428571 0.0401715 -0.1246572), wk = 0.0190476 k( 12) = ( 0.1428571 0.1825787 0.0738535), wk = 0.0190476 k( 13) = ( 0.1428571 0.1825787 0.2356489), wk = 0.0190476 k( 14) = ( 0.1428571 0.1825787 -0.0879419), wk = 0.0190476 k( 15) = ( 0.1428571 0.3249859 0.1105689), wk = 0.0190476 k( 16) = ( 0.1428571 0.3249859 0.2723642), wk = 0.0190476 k( 17) = ( 0.1428571 0.3249859 -0.0512265), wk = 0.0190476 k( 18) = ( 0.1428571 -0.2446429 -0.0362924), wk = 0.0190476 k( 19) = ( 0.1428571 -0.2446429 0.1255030), wk = 0.0190476 k( 20) = ( 0.1428571 -0.2446429 -0.1980878), wk = 0.0190476 k( 21) = ( 0.1428571 -0.1022357 0.0004229), wk = 0.0190476 k( 22) = ( 0.1428571 -0.1022357 0.1622183), wk = 0.0190476 k( 23) = ( 0.1428571 -0.1022357 -0.1613725), wk = 0.0190476 k( 24) = ( 0.2857143 0.0803429 0.0742764), wk = 0.0190476 k( 25) = ( 0.2857143 0.0803429 0.2360718), wk = 0.0190476 k( 26) = ( 0.2857143 0.0803429 -0.0875189), wk = 0.0190476 k( 27) = ( 0.2857143 0.2227501 0.1109918), wk = 0.0190476 k( 28) = ( 0.2857143 0.2227501 0.2727872), wk = 0.0190476 k( 29) = ( 0.2857143 0.2227501 -0.0508036), wk = 0.0190476 k( 30) = ( 0.2857143 0.3651573 0.1477071), wk = 0.0190476 k( 31) = ( 0.2857143 0.3651573 0.3095025), wk = 0.0190476 k( 32) = ( 0.2857143 0.3651573 -0.0140883), wk = 0.0190476 k( 33) = ( 0.2857143 -0.2044715 0.0008458), wk = 0.0190476 k( 34) = ( 0.2857143 -0.2044715 0.1626412), wk = 0.0190476 k( 35) = ( 0.2857143 -0.2044715 -0.1609496), wk = 0.0190476 k( 36) = ( 0.2857143 -0.0620643 0.0375611), wk = 0.0190476 k( 37) = ( 0.2857143 -0.0620643 0.1993565), wk = 0.0190476 k( 38) = ( 0.2857143 -0.0620643 -0.1242343), wk = 0.0190476 k( 39) = ( 0.4285714 0.1205144 0.1114147), wk = 0.0190476 k( 40) = ( 0.4285714 0.1205144 0.2732101), wk = 0.0190476 k( 41) = ( 0.4285714 0.1205144 -0.0503807), wk = 0.0190476 k( 42) = ( 0.4285714 0.2629216 0.1481300), wk = 0.0190476 k( 43) = ( 0.4285714 0.2629216 0.3099254), wk = 0.0190476 k( 44) = ( 0.4285714 0.2629216 -0.0136654), wk = 0.0190476 k( 45) = ( 0.4285714 0.4053288 0.1848453), wk = 0.0190476 k( 46) = ( 0.4285714 0.4053288 0.3466407), wk = 0.0190476 k( 47) = ( 0.4285714 0.4053288 0.0230499), wk = 0.0190476 k( 48) = ( 0.4285714 -0.1643000 0.0379840), wk = 0.0190476 k( 49) = ( 0.4285714 -0.1643000 0.1997794), wk = 0.0190476 k( 50) = ( 0.4285714 -0.1643000 -0.1238114), wk = 0.0190476 k( 51) = ( 0.4285714 -0.0218928 0.0746994), wk = 0.0190476 k( 52) = ( 0.4285714 -0.0218928 0.2364948), wk = 0.0190476 k( 53) = ( 0.4285714 -0.0218928 -0.0870960), wk = 0.0190476 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0095238 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0190476 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0190476 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0190476 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0190476 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0190476 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0190476 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0190476 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0190476 k( 10) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0190476 k( 11) = ( 0.1428571 -0.0000000 -0.3333333), wk = 0.0190476 k( 12) = ( 0.1428571 0.2000000 -0.0000000), wk = 0.0190476 k( 13) = ( 0.1428571 0.2000000 0.3333333), wk = 0.0190476 k( 14) = ( 0.1428571 0.2000000 -0.3333333), wk = 0.0190476 k( 15) = ( 0.1428571 0.4000000 0.0000000), wk = 0.0190476 k( 16) = ( 0.1428571 0.4000000 0.3333333), wk = 0.0190476 k( 17) = ( 0.1428571 0.4000000 -0.3333333), wk = 0.0190476 k( 18) = ( 0.1428571 -0.4000000 0.0000000), wk = 0.0190476 k( 19) = ( 0.1428571 -0.4000000 0.3333333), wk = 0.0190476 k( 20) = ( 0.1428571 -0.4000000 -0.3333333), wk = 0.0190476 k( 21) = ( 0.1428571 -0.2000000 0.0000000), wk = 0.0190476 k( 22) = ( 0.1428571 -0.2000000 0.3333333), wk = 0.0190476 k( 23) = ( 0.1428571 -0.2000000 -0.3333333), wk = 0.0190476 k( 24) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0190476 k( 25) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0190476 k( 26) = ( 0.2857143 -0.0000000 -0.3333333), wk = 0.0190476 k( 27) = ( 0.2857143 0.2000000 0.0000000), wk = 0.0190476 k( 28) = ( 0.2857143 0.2000000 0.3333333), wk = 0.0190476 k( 29) = ( 0.2857143 0.2000000 -0.3333333), wk = 0.0190476 k( 30) = ( 0.2857143 0.4000000 -0.0000000), wk = 0.0190476 k( 31) = ( 0.2857143 0.4000000 0.3333333), wk = 0.0190476 k( 32) = ( 0.2857143 0.4000000 -0.3333333), wk = 0.0190476 k( 33) = ( 0.2857143 -0.4000000 0.0000000), wk = 0.0190476 k( 34) = ( 0.2857143 -0.4000000 0.3333333), wk = 0.0190476 k( 35) = ( 0.2857143 -0.4000000 -0.3333333), wk = 0.0190476 k( 36) = ( 0.2857143 -0.2000000 -0.0000000), wk = 0.0190476 k( 37) = ( 0.2857143 -0.2000000 0.3333333), wk = 0.0190476 k( 38) = ( 0.2857143 -0.2000000 -0.3333333), wk = 0.0190476 k( 39) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0190476 k( 40) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0190476 k( 41) = ( 0.4285714 -0.0000000 -0.3333333), wk = 0.0190476 k( 42) = ( 0.4285714 0.2000000 -0.0000000), wk = 0.0190476 k( 43) = ( 0.4285714 0.2000000 0.3333333), wk = 0.0190476 k( 44) = ( 0.4285714 0.2000000 -0.3333333), wk = 0.0190476 k( 45) = ( 0.4285714 0.4000000 0.0000000), wk = 0.0190476 k( 46) = ( 0.4285714 0.4000000 0.3333333), wk = 0.0190476 k( 47) = ( 0.4285714 0.4000000 -0.3333333), wk = 0.0190476 k( 48) = ( 0.4285714 -0.4000000 0.0000000), wk = 0.0190476 k( 49) = ( 0.4285714 -0.4000000 0.3333333), wk = 0.0190476 k( 50) = ( 0.4285714 -0.4000000 -0.3333333), wk = 0.0190476 k( 51) = ( 0.4285714 -0.2000000 0.0000000), wk = 0.0190476 k( 52) = ( 0.4285714 -0.2000000 0.3333333), wk = 0.0190476 k( 53) = ( 0.4285714 -0.2000000 -0.3333333), wk = 0.0190476 Dense grid: 112811 G-vectors FFT dimensions: ( 45, 64, 96) Smooth grid: 49145 G-vectors FFT dimensions: ( 32, 48, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 356, 68) NL pseudopotentials 0.42 Mb ( 178, 156) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 3135) G-vector shells 0.02 Mb ( 2937) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.48 Mb ( 356, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.32 Mb ( 156, 2, 68) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 55.99967, renormalised to 56.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 34.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 15.7 secs total energy = -212.60129248 Ry Harris-Foulkes estimate = -214.13250297 Ry estimated scf accuracy < 2.46530725 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-03, avg # of iterations = 3.1 total cpu time spent up to now is 24.9 secs total energy = -212.85526147 Ry Harris-Foulkes estimate = -213.56836414 Ry estimated scf accuracy < 1.26178448 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 3.2 total cpu time spent up to now is 33.4 secs total energy = -213.15975762 Ry Harris-Foulkes estimate = -213.37721106 Ry estimated scf accuracy < 0.50043449 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-04, avg # of iterations = 3.0 total cpu time spent up to now is 40.2 secs total energy = -213.23490112 Ry Harris-Foulkes estimate = -213.24429144 Ry estimated scf accuracy < 0.01940374 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-05, avg # of iterations = 4.4 total cpu time spent up to now is 52.9 secs total energy = -213.25884942 Ry Harris-Foulkes estimate = -213.26187565 Ry estimated scf accuracy < 0.00984840 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-05, avg # of iterations = 1.3 total cpu time spent up to now is 58.7 secs total energy = -213.25875697 Ry Harris-Foulkes estimate = -213.25949938 Ry estimated scf accuracy < 0.00198348 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-06, avg # of iterations = 4.1 total cpu time spent up to now is 68.5 secs total energy = -213.25958266 Ry Harris-Foulkes estimate = -213.25968992 Ry estimated scf accuracy < 0.00037677 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-07, avg # of iterations = 1.0 total cpu time spent up to now is 74.0 secs total energy = -213.25957557 Ry Harris-Foulkes estimate = -213.25960723 Ry estimated scf accuracy < 0.00009705 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-07, avg # of iterations = 3.0 total cpu time spent up to now is 82.3 secs total energy = -213.25960473 Ry Harris-Foulkes estimate = -213.25960556 Ry estimated scf accuracy < 0.00000147 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-09, avg # of iterations = 3.1 total cpu time spent up to now is 92.0 secs total energy = -213.25960529 Ry Harris-Foulkes estimate = -213.25960552 Ry estimated scf accuracy < 0.00000071 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 1.0 total cpu time spent up to now is 97.6 secs total energy = -213.25960529 Ry Harris-Foulkes estimate = -213.25960534 Ry estimated scf accuracy < 0.00000014 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-10, avg # of iterations = 3.0 total cpu time spent up to now is 107.3 secs total energy = -213.25960535 Ry Harris-Foulkes estimate = -213.25960537 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-11, avg # of iterations = 2.1 total cpu time spent up to now is 113.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6131 PWs) bands (ev): -21.7423 -21.7423 -21.6959 -21.6959 -19.4116 -19.4116 -19.4003 -19.4003 -14.3218 -14.3218 -12.8858 -12.8858 -12.5248 -12.5248 -10.2536 -10.2536 -8.3306 -8.3306 -7.5138 -7.5138 -7.3537 -7.3537 -6.3674 -6.3674 -5.8099 -5.8099 -5.6120 -5.6120 -5.5466 -5.5466 -5.4602 -5.4602 -4.4049 -4.4049 -4.0808 -4.0808 -4.0264 -4.0264 -3.7581 -3.7581 -3.6372 -3.6372 -2.7190 -2.7190 -2.4924 -2.4924 -1.4006 -1.4006 -1.2624 -1.2624 -1.0357 -1.0357 -0.3865 -0.3865 -0.3065 -0.3065 3.1919 3.1919 5.8708 5.8708 6.4417 6.4417 7.0821 7.0821 7.4278 7.4278 7.5470 7.5470 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 0.1618 ( 6139 PWs) bands (ev): -21.7371 -21.7371 -21.7012 -21.7012 -19.4165 -19.4165 -19.3954 -19.3954 -14.3086 -14.3086 -12.9971 -12.9971 -12.3998 -12.3998 -10.3119 -10.3119 -8.2590 -8.2590 -7.4958 -7.4958 -7.4188 -7.4188 -6.3381 -6.3381 -5.7846 -5.7846 -5.6581 -5.6581 -5.5730 -5.5730 -5.4166 -5.4166 -4.3579 -4.3579 -4.2411 -4.2411 -4.0014 -4.0014 -3.8269 -3.8269 -3.5283 -3.5283 -2.6832 -2.6832 -2.4957 -2.4957 -1.3683 -1.3683 -1.2890 -1.2890 -1.0220 -1.0220 -0.3763 -0.3763 -0.3339 -0.3339 3.2098 3.2098 5.7885 5.7885 6.6320 6.6320 7.1439 7.1439 7.2103 7.2103 7.3413 7.3413 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 0.1424 0.0367 ( 6126 PWs) bands (ev): -21.7340 -21.7340 -21.6964 -21.6964 -19.4196 -19.4196 -19.4091 -19.4091 -14.3261 -14.3261 -12.9674 -12.9674 -12.3667 -12.3667 -10.3458 -10.3458 -8.2493 -8.2493 -7.6006 -7.6006 -7.3265 -7.3265 -6.2444 -6.2444 -5.8601 -5.8601 -5.7009 -5.7009 -5.5979 -5.5979 -5.2820 -5.2820 -4.4829 -4.4829 -4.2418 -4.2418 -3.9733 -3.9733 -3.7525 -3.7525 -3.6810 -3.6810 -2.5801 -2.5801 -2.4666 -2.4666 -1.4358 -1.4358 -1.2949 -1.2949 -0.9962 -0.9962 -0.3892 -0.3892 -0.3319 -0.3319 3.1482 3.1482 5.8732 5.8732 6.6245 6.6245 6.9418 6.9418 7.3609 7.3609 7.8944 7.8944 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 0.1424 0.1985 ( 6119 PWs) bands (ev): -21.7280 -21.7280 -21.7026 -21.7026 -19.4248 -19.4248 -19.4039 -19.4039 -14.3204 -14.3204 -12.9712 -12.9712 -12.3837 -12.3837 -10.3015 -10.3015 -8.3010 -8.3010 -7.5609 -7.5609 -7.3979 -7.3979 -6.2220 -6.2220 -5.8096 -5.8096 -5.6423 -5.6423 -5.6004 -5.6004 -5.3244 -5.3244 -4.4832 -4.4832 -4.2784 -4.2784 -3.9455 -3.9455 -3.8050 -3.8050 -3.6631 -3.6631 -2.6457 -2.6457 -2.3870 -2.3870 -1.4040 -1.4040 -1.3186 -1.3186 -0.9846 -0.9846 -0.4303 -0.4303 -0.3171 -0.3171 3.1650 3.1650 5.8042 5.8042 6.7398 6.7398 7.0215 7.0215 7.4135 7.4135 7.5581 7.5581 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 0.1424-0.1251 ( 6118 PWs) bands (ev): -21.7318 -21.7318 -21.6987 -21.6987 -19.4216 -19.4216 -19.4071 -19.4071 -14.3334 -14.3334 -12.8775 -12.8775 -12.4817 -12.4817 -10.2651 -10.2651 -8.3534 -8.3534 -7.5802 -7.5802 -7.3295 -7.3295 -6.2294 -6.2294 -5.8405 -5.8405 -5.7138 -5.7138 -5.5537 -5.5537 -5.3020 -5.3020 -4.4423 -4.4423 -4.1821 -4.1821 -4.0129 -4.0129 -3.7899 -3.7899 -3.7054 -3.7054 -2.7078 -2.7078 -2.3399 -2.3399 -1.3989 -1.3989 -1.3239 -1.3239 -1.0042 -1.0042 -0.4488 -0.4488 -0.2845 -0.2845 3.1510 3.1510 5.8609 5.8609 6.7618 6.7618 6.9254 6.9254 7.3593 7.3593 7.7593 7.7593 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 0.2848 0.0734 ( 6141 PWs) bands (ev): -21.7172 -21.7172 -21.7007 -21.7007 -19.4340 -19.4340 -19.4221 -19.4221 -14.3427 -14.3427 -12.9186 -12.9186 -12.3611 -12.3611 -10.2984 -10.2984 -8.3490 -8.3490 -7.7106 -7.7106 -7.2651 -7.2651 -6.0932 -6.0932 -5.8992 -5.8992 -5.6687 -5.6687 -5.4862 -5.4862 -5.2011 -5.2011 -4.7345 -4.7345 -4.3070 -4.3070 -3.8996 -3.8996 -3.8813 -3.8813 -3.6907 -3.6907 -2.5105 -2.5105 -2.3482 -2.3482 -1.4763 -1.4763 -1.3478 -1.3478 -0.9561 -0.9561 -0.4095 -0.4095 -0.3607 -0.3607 3.0750 3.0750 5.8839 5.8839 6.8708 6.8708 7.0882 7.0882 7.4554 7.4554 8.2351 8.2351 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 0.2848 0.2352 ( 6126 PWs) bands (ev): -21.7119 -21.7119 -21.7060 -21.7060 -19.4348 -19.4348 -19.4212 -19.4212 -14.3484 -14.3484 -12.8812 -12.8812 -12.3985 -12.3985 -10.2852 -10.2852 -8.3733 -8.3733 -7.7103 -7.7103 -7.2469 -7.2469 -6.0566 -6.0566 -5.9355 -5.9355 -5.7080 -5.7080 -5.4852 -5.4852 -5.1788 -5.1788 -4.6733 -4.6733 -4.3074 -4.3074 -3.9885 -3.9885 -3.8623 -3.8623 -3.6634 -3.6634 -2.6232 -2.6232 -2.2287 -2.2287 -1.4441 -1.4441 -1.3706 -1.3706 -0.9633 -0.9633 -0.4928 -0.4928 -0.2903 -0.2903 3.0742 3.0742 5.8870 5.8870 6.8638 6.8638 6.9541 6.9541 7.8229 7.8229 8.0098 8.0098 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 0.2848-0.0884 ( 6123 PWs) bands (ev): -21.7173 -21.7173 -21.7005 -21.7005 -19.4290 -19.4290 -19.4270 -19.4270 -14.3504 -14.3504 -12.9229 -12.9229 -12.3181 -12.3181 -10.3776 -10.3776 -8.2542 -8.2542 -7.7679 -7.7679 -7.1848 -7.1848 -6.1627 -6.1627 -5.8377 -5.8377 -5.7732 -5.7732 -5.5276 -5.5276 -5.1495 -5.1495 -4.7083 -4.7083 -4.3094 -4.3094 -3.9220 -3.9220 -3.8856 -3.8856 -3.6469 -3.6469 -2.6321 -2.6321 -2.2191 -2.2191 -1.4431 -1.4431 -1.3725 -1.3725 -0.9743 -0.9743 -0.4897 -0.4897 -0.2768 -0.2768 3.0649 3.0649 5.9221 5.9221 6.8226 6.8226 6.9073 6.9073 7.6330 7.6330 8.1707 8.1707 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 = 0.1429 0.0402 0.0371 ( 6140 PWs) bands (ev): -21.7311 -21.7311 -21.6879 -21.6879 -19.4144 -19.4144 -19.4036 -19.4036 -14.3060 -14.3060 -12.8897 -12.8897 -12.4690 -12.4690 -10.2635 -10.2635 -8.3131 -8.3131 -7.5700 -7.5700 -7.3477 -7.3477 -6.3032 -6.3032 -5.9131 -5.9131 -5.7965 -5.7965 -5.6011 -5.6011 -5.3326 -5.3326 -4.4214 -4.4214 -4.1679 -4.1679 -4.1413 -4.1413 -3.8425 -3.8425 -3.7043 -3.7043 -2.6926 -2.6926 -2.4265 -2.4265 -1.3508 -1.3508 -1.2365 -1.2365 -1.0411 -1.0411 -0.4050 -0.4050 -0.3052 -0.3052 3.2379 3.2379 5.9116 5.9116 6.7732 6.7732 7.1417 7.1417 7.3359 7.3359 7.7784 7.7784 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 = 0.1429 0.0402 0.1989 ( 6146 PWs) bands (ev): -21.7255 -21.7255 -21.6936 -21.6936 -19.4191 -19.4191 -19.3989 -19.3989 -14.2923 -14.2923 -12.9961 -12.9961 -12.3462 -12.3462 -10.3288 -10.3288 -8.2281 -8.2281 -7.5515 -7.5515 -7.4192 -7.4192 -6.2741 -6.2741 -5.9173 -5.9173 -5.8019 -5.8019 -5.5990 -5.5990 -5.3394 -5.3394 -4.4170 -4.4170 -4.2810 -4.2810 -4.0708 -4.0708 -3.9601 -3.9601 -3.5934 -3.5934 -2.5773 -2.5773 -2.5096 -2.5096 -1.3150 -1.3150 -1.2503 -1.2503 -1.0371 -1.0371 -0.3813 -0.3813 -0.3444 -0.3444 3.2475 3.2475 5.8461 5.8461 6.9688 6.9688 7.1275 7.1275 7.3166 7.3166 7.4537 7.4537 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 = 0.1429 0.0402-0.1247 ( 6144 PWs) bands (ev): -21.7281 -21.7281 -21.6910 -21.6910 -19.4177 -19.4177 -19.4003 -19.4003 -14.2990 -14.2990 -12.9318 -12.9318 -12.4317 -12.4317 -10.2595 -10.2595 -8.3267 -8.3267 -7.5407 -7.5407 -7.3932 -7.3932 -6.2979 -6.2979 -5.9284 -5.9284 -5.7228 -5.7228 -5.5471 -5.5471 -5.4062 -5.4062 -4.3682 -4.3682 -4.2717 -4.2717 -4.1631 -4.1631 -3.8575 -3.8575 -3.6390 -3.6390 -2.7096 -2.7096 -2.3969 -2.3969 -1.3823 -1.3823 -1.2015 -1.2015 -1.0550 -1.0550 -0.4204 -0.4204 -0.2950 -0.2950 3.2598 3.2598 5.8456 5.8456 6.7240 6.7240 7.2110 7.2110 7.3758 7.3758 7.8143 7.8143 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 = 0.1429 0.1826 0.0739 ( 6141 PWs) bands (ev): -21.7197 -21.7197 -21.6883 -21.6883 -19.4266 -19.4266 -19.4160 -19.4160 -14.3101 -14.3101 -12.9502 -12.9502 -12.3190 -12.3190 -10.3523 -10.3523 -8.2323 -8.2323 -7.7208 -7.7208 -7.2786 -7.2786 -6.1435 -6.1435 -5.9419 -5.9419 -5.7497 -5.7497 -5.6445 -5.6445 -5.2059 -5.2059 -4.6790 -4.6790 -4.3197 -4.3197 -4.0339 -4.0339 -3.8834 -3.8834 -3.7963 -3.7963 -2.5678 -2.5678 -2.3201 -2.3201 -1.3863 -1.3863 -1.2701 -1.2701 -0.9984 -0.9984 -0.4160 -0.4160 -0.3465 -0.3465 3.1914 3.1914 5.9698 5.9698 6.8699 6.8699 7.1458 7.1458 7.4163 7.4163 7.9009 7.9009 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 = 0.1429 0.1826 0.2356 ( 6138 PWs) bands (ev): -21.7149 -21.7149 -21.6932 -21.6932 -19.4301 -19.4301 -19.4125 -19.4125 -14.3101 -14.3101 -12.9008 -12.9008 -12.4051 -12.4051 -10.2555 -10.2555 -8.3628 -8.3628 -7.6598 -7.6598 -7.3305 -7.3305 -6.1049 -6.1049 -5.8878 -5.8878 -5.7978 -5.7978 -5.5661 -5.5661 -5.2699 -5.2699 -4.6244 -4.6244 -4.3461 -4.3461 -4.0653 -4.0653 -3.8606 -3.8606 -3.8102 -3.8102 -2.5628 -2.5628 -2.3146 -2.3146 -1.3592 -1.3592 -1.2815 -1.2815 -1.0222 -1.0222 -0.4502 -0.4502 -0.3314 -0.3314 3.2153 3.2153 5.9007 5.9007 7.0018 7.0018 7.1325 7.1325 7.5036 7.5036 7.8221 7.8221 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 = 0.1429 0.1826-0.0879 ( 6140 PWs) bands (ev): -21.7198 -21.7198 -21.6882 -21.6882 -19.4256 -19.4256 -19.4169 -19.4169 -14.3185 -14.3185 -12.8764 -12.8764 -12.4101 -12.4101 -10.2901 -10.2901 -8.3313 -8.3313 -7.6966 -7.6966 -7.2538 -7.2538 -6.1353 -6.1353 -5.9259 -5.9259 -5.7515 -5.7515 -5.6830 -5.6830 -5.1888 -5.1888 -4.5942 -4.5942 -4.3085 -4.3085 -4.1076 -4.1076 -3.8838 -3.8838 -3.7803 -3.7803 -2.6683 -2.6683 -2.2254 -2.2254 -1.4276 -1.4276 -1.2346 -1.2346 -1.0283 -1.0283 -0.4671 -0.4671 -0.2918 -0.2918 3.2044 3.2044 5.9613 5.9613 6.9278 6.9278 7.0415 7.0415 7.5078 7.5078 8.0416 8.0416 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 = 0.1429 0.3250 0.1106 ( 6150 PWs) bands (ev): -21.7051 -21.7051 -21.6949 -21.6949 -19.4351 -19.4351 -19.4235 -19.4235 -14.3305 -14.3305 -12.8759 -12.8759 -12.3750 -12.3750 -10.2553 -10.2553 -8.3914 -8.3914 -7.7240 -7.7240 -7.2742 -7.2742 -6.0556 -6.0556 -6.0370 -6.0370 -5.7385 -5.7385 -5.4928 -5.4928 -5.2134 -5.2134 -4.7471 -4.7471 -4.3549 -4.3549 -3.9821 -3.9821 -3.9276 -3.9276 -3.7669 -3.7669 -2.5383 -2.5383 -2.2940 -2.2940 -1.4203 -1.4203 -1.3035 -1.3035 -0.9926 -0.9926 -0.3947 -0.3947 -0.3675 -0.3675 3.1113 3.1113 5.9445 5.9445 6.9463 6.9463 7.4301 7.4301 7.5570 7.5570 8.3059 8.3059 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 = 0.1429 0.3250 0.2724 ( 6140 PWs) bands (ev): -21.7019 -21.7019 -21.6982 -21.6982 -19.4331 -19.4331 -19.4254 -19.4254 -14.3347 -14.3347 -12.8896 -12.8896 -12.3341 -12.3341 -10.3140 -10.3140 -8.3269 -8.3269 -7.7554 -7.7554 -7.2276 -7.2276 -6.1090 -6.1090 -5.9306 -5.9306 -5.8704 -5.8704 -5.5134 -5.5134 -5.1602 -5.1602 -4.8066 -4.8066 -4.3239 -4.3239 -4.0287 -4.0287 -3.8954 -3.8954 -3.7139 -3.7139 -2.5621 -2.5621 -2.2540 -2.2540 -1.3934 -1.3934 -1.3229 -1.3229 -1.0192 -1.0192 -0.4574 -0.4574 -0.3086 -0.3086 3.1201 3.1201 5.9472 5.9472 6.9997 6.9997 7.0991 7.0991 7.8463 7.8463 8.1977 8.1977 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 = 0.1429 0.3250-0.0512 ( 6138 PWs) bands (ev): -21.7066 -21.7066 -21.6935 -21.6935 -19.4317 -19.4317 -19.4267 -19.4267 -14.3359 -14.3359 -12.9041 -12.9041 -12.3016 -12.3016 -10.3574 -10.3574 -8.2632 -8.2632 -7.7973 -7.7973 -7.1964 -7.1964 -6.1533 -6.1533 -5.9795 -5.9795 -5.7781 -5.7781 -5.5541 -5.5541 -5.1517 -5.1517 -4.7710 -4.7710 -4.3344 -4.3344 -3.9773 -3.9773 -3.9353 -3.9353 -3.7442 -3.7442 -2.6434 -2.6434 -2.1842 -2.1842 -1.4544 -1.4544 -1.2749 -1.2749 -0.9989 -0.9989 -0.4605 -0.4605 -0.2917 -0.2917 3.1026 3.1026 5.9850 5.9850 6.8503 6.8503 7.2135 7.2135 7.8257 7.8257 8.2326 8.2326 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 = 0.1429-0.2446-0.0363 ( 6134 PWs) bands (ev): -21.7131 -21.7131 -21.6931 -21.6931 -19.4267 -19.4267 -19.4171 -19.4171 -14.3291 -14.3291 -12.9408 -12.9408 -12.3113 -12.3113 -10.3205 -10.3205 -8.3032 -8.3032 -7.6466 -7.6466 -7.3343 -7.3343 -6.2108 -6.2108 -5.9821 -5.9821 -5.8239 -5.8239 -5.5573 -5.5573 -5.2650 -5.2650 -4.5990 -4.5990 -4.2737 -4.2737 -3.9884 -3.9884 -3.8087 -3.8087 -3.7020 -3.7020 -2.5551 -2.5551 -2.4245 -2.4245 -1.4206 -1.4206 -1.2820 -1.2820 -1.0177 -1.0177 -0.3556 -0.3556 -0.3480 -0.3480 3.1076 3.1076 5.8849 5.8849 6.9092 6.9092 7.2286 7.2286 7.5330 7.5330 8.4799 8.4799 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 = 0.1429-0.2446 0.1255 ( 6141 PWs) bands (ev): -21.7120 -21.7120 -21.6942 -21.6942 -19.4253 -19.4253 -19.4184 -19.4184 -14.3384 -14.3384 -12.9004 -12.9004 -12.3401 -12.3401 -10.3323 -10.3323 -8.2864 -8.2864 -7.6821 -7.6821 -7.2800 -7.2800 -6.1601 -6.1601 -6.0546 -6.0546 -5.8667 -5.8667 -5.5866 -5.5866 -5.2293 -5.2293 -4.5325 -4.5325 -4.2751 -4.2751 -3.9940 -3.9940 -3.8388 -3.8388 -3.6999 -3.6999 -2.6382 -2.6382 -2.3338 -2.3338 -1.3761 -1.3761 -1.3201 -1.3201 -1.0200 -1.0200 -0.4218 -0.4218 -0.2897 -0.2897 3.0997 3.0997 5.9198 5.9198 6.8794 6.8794 7.1128 7.1128 7.7668 7.7668 8.2380 8.2380 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 = 0.1429-0.2446-0.1981 ( 6151 PWs) bands (ev): -21.7080 -21.7080 -21.6983 -21.6983 -19.4299 -19.4299 -19.4140 -19.4140 -14.3343 -14.3343 -12.8753 -12.8753 -12.3995 -12.3995 -10.2531 -10.2531 -8.3787 -8.3787 -7.6402 -7.6402 -7.3418 -7.3418 -6.1955 -6.1955 -6.0246 -6.0246 -5.7627 -5.7627 -5.5200 -5.5200 -5.2850 -5.2850 -4.5078 -4.5078 -4.2748 -4.2748 -3.9936 -3.9936 -3.8902 -3.8902 -3.7225 -3.7225 -2.6930 -2.6930 -2.2918 -2.2918 -1.4455 -1.4455 -1.2581 -1.2581 -0.9976 -0.9976 -0.4237 -0.4237 -0.2907 -0.2907 3.0975 3.0975 5.8921 5.8921 6.8380 6.8380 7.3121 7.3121 7.7824 7.7824 8.3099 8.3099 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 = 0.1429-0.1022 0.0004 ( 6144 PWs) bands (ev): -21.7283 -21.7283 -21.6895 -21.6895 -19.4143 -19.4143 -19.4045 -19.4045 -14.3155 -14.3155 -12.9272 -12.9272 -12.4054 -12.4054 -10.2877 -10.2877 -8.2966 -8.2966 -7.5401 -7.5401 -7.3747 -7.3747 -6.3598 -6.3598 -5.9770 -5.9770 -5.7815 -5.7815 -5.5425 -5.5425 -5.3974 -5.3974 -4.3992 -4.3992 -4.1908 -4.1908 -4.0885 -4.0885 -3.7824 -3.7824 -3.6078 -3.6078 -2.6657 -2.6657 -2.5166 -2.5166 -1.3769 -1.3769 -1.2398 -1.2398 -1.0476 -1.0476 -0.3676 -0.3676 -0.3082 -0.3082 3.1883 3.1883 5.8589 5.8589 6.7918 6.7918 7.0324 7.0324 7.4321 7.4321 8.1509 8.1509 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 = 0.1429-0.1022 0.1622 ( 6143 PWs) bands (ev): -21.7245 -21.7245 -21.6935 -21.6935 -19.4178 -19.4178 -19.4009 -19.4009 -14.3177 -14.3177 -12.8881 -12.8881 -12.4570 -12.4570 -10.2513 -10.2513 -8.3280 -8.3280 -7.5367 -7.5367 -7.3980 -7.3980 -6.3618 -6.3618 -5.9215 -5.9215 -5.8173 -5.8173 -5.4694 -5.4694 -5.4497 -5.4497 -4.3945 -4.3945 -4.1296 -4.1296 -4.0902 -4.0902 -3.8362 -3.8362 -3.6402 -3.6402 -2.7248 -2.7248 -2.4535 -2.4535 -1.3309 -1.3309 -1.2751 -1.2751 -1.0291 -1.0291 -0.3800 -0.3800 -0.3122 -0.3122 3.1796 3.1796 5.8585 5.8585 6.8890 6.8890 7.1674 7.1674 7.4338 7.4338 7.7195 7.7195 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 = 0.1429-0.1022-0.1614 ( 6138 PWs) bands (ev): -21.7231 -21.7231 -21.6948 -21.6948 -19.4192 -19.4192 -19.3996 -19.3996 -14.3049 -14.3049 -12.9914 -12.9914 -12.3369 -12.3369 -10.3157 -10.3157 -8.2610 -8.2610 -7.5153 -7.5153 -7.4402 -7.4402 -6.3620 -6.3620 -5.9552 -5.9552 -5.7177 -5.7177 -5.5870 -5.5870 -5.3818 -5.3818 -4.3840 -4.3840 -4.2788 -4.2788 -4.0424 -4.0424 -3.8814 -3.8814 -3.5416 -3.5416 -2.6849 -2.6849 -2.4788 -2.4788 -1.4031 -1.4031 -1.2104 -1.2104 -1.0291 -1.0291 -0.3702 -0.3702 -0.3158 -0.3158 3.1931 3.1931 5.8095 5.8095 6.7173 6.7173 7.2147 7.2147 7.4859 7.4859 7.8972 7.8972 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 = 0.2857 0.0803 0.0743 ( 6164 PWs) bands (ev): -21.7055 -21.7055 -21.6699 -21.6699 -19.4207 -19.4207 -19.4113 -19.4113 -14.2706 -14.2706 -12.8870 -12.8870 -12.3515 -12.3515 -10.2865 -10.2865 -8.2696 -8.2696 -7.7099 -7.7099 -7.3188 -7.3188 -6.2181 -6.2181 -6.0886 -6.0886 -6.0522 -6.0522 -5.6430 -5.6430 -5.2398 -5.2398 -4.5060 -4.5060 -4.3921 -4.3921 -4.3243 -4.3243 -4.0305 -4.0305 -3.8199 -3.8199 -2.6522 -2.6522 -2.2894 -2.2894 -1.3158 -1.3158 -1.2330 -1.2330 -0.9588 -0.9588 -0.4526 -0.4526 -0.3014 -0.3014 3.2907 3.2907 6.0769 6.0769 7.1691 7.1691 7.5594 7.5594 7.7185 7.7185 7.9440 7.9440 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 = 0.2857 0.0803 0.2361 ( 6159 PWs) bands (ev): -21.7018 -21.7018 -21.6737 -21.6737 -19.4239 -19.4239 -19.4082 -19.4082 -14.2623 -14.2623 -12.9341 -12.9341 -12.3049 -12.3049 -10.2975 -10.2975 -8.2545 -8.2545 -7.6880 -7.6880 -7.3696 -7.3696 -6.2091 -6.2091 -6.1642 -6.1642 -5.9455 -5.9455 -5.6094 -5.6094 -5.2849 -5.2849 -4.5915 -4.5915 -4.3836 -4.3836 -4.2625 -4.2625 -4.1094 -4.1094 -3.7514 -3.7514 -2.5051 -2.5051 -2.4187 -2.4187 -1.3653 -1.3653 -1.1497 -1.1497 -0.9890 -0.9890 -0.4025 -0.4025 -0.3594 -0.3594 3.3034 3.3034 6.0113 6.0113 7.2632 7.2632 7.4858 7.4858 7.5786 7.5786 8.2215 8.2215 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 = 0.2857 0.0803-0.0875 ( 6158 PWs) bands (ev): -21.7052 -21.7052 -21.6703 -21.6703 -19.4219 -19.4219 -19.4101 -19.4101 -14.2702 -14.2702 -12.8462 -12.8462 -12.4206 -12.4206 -10.2071 -10.2071 -8.3778 -8.3778 -7.6688 -7.6688 -7.3486 -7.3486 -6.2274 -6.2274 -6.1470 -6.1470 -5.9265 -5.9265 -5.5909 -5.5909 -5.2882 -5.2882 -4.4867 -4.4867 -4.4503 -4.4503 -4.3320 -4.3320 -3.9691 -3.9691 -3.8161 -3.8161 -2.6615 -2.6615 -2.2870 -2.2870 -1.3693 -1.3693 -1.2635 -1.2635 -0.9203 -0.9203 -0.4531 -0.4531 -0.3066 -0.3066 3.3326 3.3326 5.9889 5.9889 7.1984 7.1984 7.4810 7.4810 7.6817 7.6817 8.4119 8.4119 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 = 0.2857 0.2228 0.1110 ( 6156 PWs) bands (ev): -21.6953 -21.6953 -21.6717 -21.6717 -19.4299 -19.4299 -19.4203 -19.4203 -14.2797 -14.2797 -12.8898 -12.8898 -12.2949 -12.2949 -10.3027 -10.3027 -8.2709 -8.2709 -7.7901 -7.7901 -7.2809 -7.2809 -6.1936 -6.1936 -6.1610 -6.1610 -5.8817 -5.8817 -5.5997 -5.5997 -5.1912 -5.1912 -4.8097 -4.8097 -4.3897 -4.3897 -4.1943 -4.1943 -4.0703 -4.0703 -3.8928 -3.8928 -2.5878 -2.5878 -2.2225 -2.2225 -1.3255 -1.3255 -1.2496 -1.2496 -0.9632 -0.9632 -0.4524 -0.4524 -0.3239 -0.3239 3.2377 3.2377 6.1249 6.1249 7.0991 7.0991 7.6392 7.6392 7.9095 7.9095 8.1723 8.1723 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 = 0.2857 0.2228 0.2728 ( 6166 PWs) bands (ev): -21.6936 -21.6936 -21.6735 -21.6735 -19.4310 -19.4310 -19.4192 -19.4192 -14.2814 -14.2814 -12.8349 -12.8349 -12.3816 -12.3816 -10.2123 -10.2123 -8.3924 -8.3924 -7.7459 -7.7459 -7.3055 -7.3055 -6.1634 -6.1634 -6.0515 -6.0515 -6.0102 -6.0102 -5.5448 -5.5448 -5.2403 -5.2403 -4.7256 -4.7256 -4.4794 -4.4794 -4.2473 -4.2473 -3.9541 -3.9541 -3.9006 -3.9006 -2.4979 -2.4979 -2.3050 -2.3050 -1.4102 -1.4102 -1.1750 -1.1750 -0.9943 -0.9943 -0.4142 -0.4142 -0.3748 -0.3748 3.2826 3.2826 6.0411 6.0411 7.2627 7.2627 7.6385 7.6385 7.7867 7.7867 8.3840 8.3840 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 = 0.2857 0.2228-0.0508 ( 6165 PWs) bands (ev): -21.6971 -21.6971 -21.6699 -21.6699 -19.4268 -19.4268 -19.4233 -19.4233 -14.2842 -14.2842 -12.8748 -12.8748 -12.3031 -12.3031 -10.3077 -10.3077 -8.2744 -8.2744 -7.8068 -7.8068 -7.2398 -7.2398 -6.2004 -6.2004 -6.1494 -6.1494 -5.9093 -5.9093 -5.6308 -5.6308 -5.1767 -5.1767 -4.7578 -4.7578 -4.4277 -4.4277 -4.2666 -4.2666 -3.9517 -3.9517 -3.9024 -3.9024 -2.6241 -2.6241 -2.1902 -2.1902 -1.3971 -1.3971 -1.2582 -1.2582 -0.9263 -0.9263 -0.4594 -0.4594 -0.3116 -0.3116 3.2593 3.2593 6.1104 6.1104 7.1016 7.1016 7.6507 7.6507 7.8372 7.8372 8.3098 8.3098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.3652 0.1477 ( 6151 PWs) bands (ev): -21.6849 -21.6849 -21.6810 -21.6810 -19.4293 -19.4293 -19.4204 -19.4204 -14.3010 -14.3010 -12.8492 -12.8492 -12.3364 -12.3364 -10.2252 -10.2252 -8.3930 -8.3930 -7.6902 -7.6902 -7.3585 -7.3585 -6.2551 -6.2551 -6.1771 -6.1771 -5.9367 -5.9367 -5.5798 -5.5798 -5.2854 -5.2854 -4.6240 -4.6240 -4.3822 -4.3822 -4.1543 -4.1543 -3.9493 -3.9493 -3.8112 -3.8112 -2.6123 -2.6123 -2.3057 -2.3057 -1.3587 -1.3587 -1.2179 -1.2179 -1.0351 -1.0351 -0.4085 -0.4085 -0.3144 -0.3144 3.1661 3.1661 6.0625 6.0625 7.2918 7.2918 7.6323 7.6323 7.9405 7.9405 8.7042 8.7043 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 = 0.2857 0.3652 0.3095 ( 6141 PWs) bands (ev): -21.6857 -21.6857 -21.6802 -21.6802 -19.4259 -19.4259 -19.4238 -19.4238 -14.3029 -14.3029 -12.8884 -12.8884 -12.2598 -12.2598 -10.3137 -10.3137 -8.2891 -8.2891 -7.7401 -7.7401 -7.3105 -7.3105 -6.2085 -6.2085 -6.1413 -6.1413 -6.0607 -6.0607 -5.6499 -5.6499 -5.2446 -5.2446 -4.7084 -4.7084 -4.3396 -4.3396 -4.1699 -4.1699 -3.8707 -3.8707 -3.8095 -3.8095 -2.5337 -2.5337 -2.3629 -2.3629 -1.3829 -1.3829 -1.2251 -1.2251 -1.0272 -1.0272 -0.3823 -0.3823 -0.3399 -0.3399 3.1813 3.1813 6.0610 6.0610 7.2166 7.2166 7.5344 7.5344 8.1237 8.1237 8.4846 8.4846 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 = 0.2857 0.3652-0.0141 ( 6136 PWs) bands (ev): -21.6875 -21.6875 -21.6784 -21.6784 -19.4284 -19.4284 -19.4213 -19.4213 -14.3056 -14.3056 -12.8580 -12.8580 -12.3004 -12.3004 -10.2883 -10.2883 -8.3101 -8.3101 -7.7449 -7.7449 -7.3083 -7.3083 -6.3061 -6.3061 -6.1748 -6.1748 -5.8804 -5.8804 -5.6848 -5.6848 -5.2251 -5.2251 -4.6399 -4.6399 -4.3260 -4.3260 -4.1268 -4.1268 -3.9732 -3.9732 -3.8622 -3.8622 -2.6676 -2.6676 -2.2508 -2.2508 -1.4037 -1.4037 -1.2210 -1.2210 -0.9797 -0.9797 -0.4227 -0.4227 -0.2889 -0.2889 3.1425 3.1425 6.1099 6.1099 7.1243 7.1243 7.6865 7.6865 8.2452 8.2452 8.4617 8.4617 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 = 0.2857-0.2045 0.0008 ( 6141 PWs) bands (ev): -21.6963 -21.6963 -21.6773 -21.6773 -19.4191 -19.4191 -19.4122 -19.4122 -14.2987 -14.2987 -12.9266 -12.9266 -12.2629 -12.2629 -10.3001 -10.3001 -8.2941 -8.2941 -7.5903 -7.5903 -7.4224 -7.4224 -6.3396 -6.3396 -6.2383 -6.2383 -5.9905 -5.9905 -5.6335 -5.6335 -5.3825 -5.3825 -4.4572 -4.4572 -4.3123 -4.3123 -4.1644 -4.1644 -3.8671 -3.8671 -3.6208 -3.6208 -2.6225 -2.6225 -2.4998 -2.4998 -1.3353 -1.3353 -1.2017 -1.2017 -1.0836 -1.0836 -0.3565 -0.3565 -0.3052 -0.3052 3.1733 3.1733 5.9934 5.9934 7.1640 7.1640 7.5180 7.5180 7.8969 7.8969 8.6494 8.6494 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 = 0.2857-0.2045 0.1626 ( 6146 PWs) bands (ev): -21.6946 -21.6946 -21.6790 -21.6790 -19.4200 -19.4200 -19.4113 -19.4113 -14.3082 -14.3082 -12.8528 -12.8528 -12.3494 -12.3494 -10.2561 -10.2561 -8.3211 -8.3211 -7.6205 -7.6205 -7.3977 -7.3977 -6.4008 -6.4008 -6.1734 -6.1734 -6.0133 -6.0133 -5.6185 -5.6185 -5.3736 -5.3736 -4.4529 -4.4529 -4.2507 -4.2507 -4.1205 -4.1205 -3.8907 -3.8907 -3.7047 -3.7047 -2.6759 -2.6759 -2.4548 -2.4548 -1.3507 -1.3507 -1.1834 -1.1834 -1.0662 -1.0662 -0.3569 -0.3569 -0.3080 -0.3080 3.1497 3.1497 6.0364 6.0364 7.1272 7.1272 7.6309 7.6309 8.0209 8.0209 8.4954 8.4954 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 = 0.2857-0.2045-0.1609 ( 6153 PWs) bands (ev): -21.6926 -21.6926 -21.6810 -21.6810 -19.4223 -19.4223 -19.4090 -19.4090 -14.3022 -14.3022 -12.8764 -12.8764 -12.3359 -12.3359 -10.2393 -10.2393 -8.3457 -8.3457 -7.5909 -7.5909 -7.4381 -7.4381 -6.4142 -6.4142 -6.2456 -6.2456 -5.8721 -5.8721 -5.5372 -5.5372 -5.4472 -5.4472 -4.4154 -4.4154 -4.2719 -4.2719 -4.1434 -4.1434 -3.9768 -3.9768 -3.6517 -3.6517 -2.7363 -2.7363 -2.4075 -2.4075 -1.4095 -1.4095 -1.1159 -1.1159 -1.0651 -1.0651 -0.3744 -0.3744 -0.2851 -0.2851 3.1401 3.1401 6.0108 6.0108 7.2008 7.2008 7.6996 7.6996 7.8212 7.8212 8.7634 8.7634 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 = 0.2857-0.0621 0.0376 ( 6154 PWs) bands (ev): -21.7068 -21.7068 -21.6727 -21.6727 -19.4147 -19.4147 -19.4058 -19.4058 -14.2857 -14.2857 -12.8563 -12.8563 -12.4077 -12.4077 -10.2209 -10.2209 -8.3449 -8.3449 -7.5854 -7.5854 -7.4068 -7.4068 -6.4011 -6.4011 -6.1431 -6.1431 -6.0095 -6.0095 -5.5218 -5.5218 -5.4266 -5.4266 -4.4185 -4.4185 -4.3652 -4.3652 -4.1699 -4.1699 -3.9197 -3.9197 -3.6531 -3.6531 -2.7266 -2.7266 -2.4393 -2.4393 -1.3066 -1.3066 -1.2407 -1.2407 -1.0116 -1.0116 -0.3996 -0.3996 -0.2884 -0.2884 3.2546 3.2546 5.9868 5.9868 7.2011 7.2011 7.4914 7.4914 7.6834 7.6834 8.3555 8.3555 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 = 0.2857-0.0621 0.1994 ( 6159 PWs) bands (ev): -21.7030 -21.7030 -21.6765 -21.6765 -19.4175 -19.4175 -19.4029 -19.4029 -14.2828 -14.2828 -12.8924 -12.8924 -12.3600 -12.3600 -10.2592 -10.2592 -8.2857 -8.2857 -7.5931 -7.5931 -7.4225 -7.4225 -6.4348 -6.4348 -6.1584 -6.1584 -5.9381 -5.9381 -5.6019 -5.6019 -5.3908 -5.3908 -4.4096 -4.4096 -4.2662 -4.2662 -4.1923 -4.1923 -4.0446 -4.0446 -3.6355 -3.6355 -2.6686 -2.6686 -2.4868 -2.4868 -1.3425 -1.3425 -1.1452 -1.1452 -1.0305 -1.0305 -0.3618 -0.3618 -0.3278 -0.3278 3.2227 3.2227 6.0061 6.0061 7.1906 7.1906 7.6150 7.6150 7.7150 7.7150 8.1153 8.1153 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 = 0.2857-0.0621-0.1242 ( 6161 PWs) bands (ev): -21.7040 -21.7040 -21.6756 -21.6756 -19.4175 -19.4175 -19.4030 -19.4030 -14.2746 -14.2746 -12.9513 -12.9513 -12.2931 -12.2931 -10.2882 -10.2882 -8.2761 -8.2761 -7.5698 -7.5698 -7.4394 -7.4394 -6.3996 -6.3996 -6.2310 -6.2310 -5.8679 -5.8679 -5.5958 -5.5958 -5.4106 -5.4106 -4.3871 -4.3871 -4.3225 -4.3225 -4.2903 -4.2903 -3.9888 -3.9888 -3.5688 -3.5688 -2.6623 -2.6623 -2.4852 -2.4852 -1.3657 -1.3657 -1.2133 -1.2133 -0.9742 -0.9742 -0.3811 -0.3811 -0.3045 -0.3045 3.2538 3.2538 5.9380 5.9380 7.1931 7.1931 7.3526 7.3526 7.7483 7.7483 8.6032 8.6032 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 = 0.4286 0.1205 0.1114 ( 6175 PWs) bands (ev): -21.6843 -21.6843 -21.6558 -21.6558 -19.4259 -19.4259 -19.4179 -19.4179 -14.2422 -14.2422 -12.8775 -12.8775 -12.2604 -12.2604 -10.3062 -10.3062 -8.2251 -8.2251 -7.8327 -7.8327 -7.2892 -7.2892 -6.3366 -6.3366 -6.2622 -6.2622 -5.9922 -5.9922 -5.6310 -5.6310 -5.2144 -5.2144 -4.6821 -4.6821 -4.4902 -4.4902 -4.4399 -4.4399 -4.1912 -4.1912 -3.8932 -3.8932 -2.6260 -2.6260 -2.1920 -2.1920 -1.3969 -1.3969 -1.1174 -1.1174 -0.9235 -0.9235 -0.5065 -0.5065 -0.2880 -0.2880 3.2935 3.2935 6.2289 6.2289 7.3530 7.3530 7.7960 7.7960 8.2283 8.2283 8.6710 8.6710 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 = 0.4286 0.1205 0.2732 ( 6158 PWs) bands (ev): -21.6838 -21.6838 -21.6563 -21.6563 -19.4270 -19.4270 -19.4168 -19.4168 -14.2407 -14.2407 -12.8547 -12.8547 -12.3103 -12.3103 -10.2377 -10.2377 -8.3155 -8.3155 -7.7930 -7.7930 -7.3256 -7.3256 -6.3728 -6.3728 -6.1852 -6.1852 -6.0008 -6.0008 -5.5768 -5.5768 -5.2381 -5.2381 -4.7245 -4.7245 -4.5811 -4.5811 -4.3807 -4.3807 -4.1245 -4.1245 -3.8809 -3.8809 -2.5132 -2.5132 -2.3028 -2.3028 -1.4182 -1.4182 -1.2061 -1.2061 -0.8524 -0.8524 -0.4567 -0.4567 -0.3474 -0.3474 3.3348 3.3348 6.1316 6.1316 7.4209 7.4209 7.8565 7.8565 8.2054 8.2054 8.7843 8.7843 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 = 0.4286 0.1205-0.0504 ( 6162 PWs) bands (ev): -21.6853 -21.6853 -21.6547 -21.6547 -19.4261 -19.4261 -19.4177 -19.4177 -14.2440 -14.2440 -12.8130 -12.8130 -12.3650 -12.3650 -10.1958 -10.1958 -8.3715 -8.3715 -7.7827 -7.7827 -7.3197 -7.3197 -6.3790 -6.3790 -6.1099 -6.1099 -6.0697 -6.0697 -5.5757 -5.5757 -5.2279 -5.2279 -4.6621 -4.6621 -4.6218 -4.6218 -4.4052 -4.4052 -4.0647 -4.0647 -3.9104 -3.9104 -2.5775 -2.5775 -2.2489 -2.2489 -1.3941 -1.3941 -1.2928 -1.2928 -0.8122 -0.8122 -0.4791 -0.4791 -0.3281 -0.3281 3.3520 3.3520 6.1152 6.1152 7.3917 7.3917 8.0816 8.0816 8.1102 8.1102 8.6887 8.6887 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 = 0.4286 0.2629 0.1481 ( 6161 PWs) bands (ev): -21.6796 -21.6796 -21.6587 -21.6587 -19.4271 -19.4271 -19.4189 -19.4189 -14.2571 -14.2571 -12.8286 -12.8286 -12.3147 -12.3147 -10.2334 -10.2334 -8.3353 -8.3353 -7.7700 -7.7700 -7.3414 -7.3414 -6.3459 -6.3459 -6.2900 -6.2900 -5.9766 -5.9766 -5.6439 -5.6439 -5.2248 -5.2248 -4.6980 -4.6980 -4.4598 -4.4598 -4.3245 -4.3245 -4.1336 -4.1336 -3.8989 -3.8989 -2.6366 -2.6366 -2.2223 -2.2223 -1.3946 -1.3946 -1.1313 -1.1313 -0.9586 -0.9586 -0.4868 -0.4868 -0.2875 -0.2875 3.2556 3.2556 6.2054 6.2054 7.4539 7.4539 7.8520 7.8520 8.3216 8.3216 8.7232 8.7232 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 = 0.4286 0.2629 0.3099 ( 6150 PWs) bands (ev): -21.6801 -21.6801 -21.6582 -21.6582 -19.4269 -19.4269 -19.4191 -19.4191 -14.2556 -14.2556 -12.8289 -12.8289 -12.3239 -12.3239 -10.2053 -10.2053 -8.3730 -8.3730 -7.7611 -7.7611 -7.3510 -7.3510 -6.3678 -6.3678 -6.1929 -6.1929 -6.0590 -6.0590 -5.5795 -5.5795 -5.2690 -5.2690 -4.6870 -4.6870 -4.5682 -4.5682 -4.3557 -4.3557 -4.0076 -4.0076 -3.8607 -3.8607 -2.5153 -2.5153 -2.3360 -2.3360 -1.4317 -1.4317 -1.2271 -1.2271 -0.8817 -0.8817 -0.4349 -0.4349 -0.3454 -0.3454 3.3070 3.3070 6.1136 6.1136 7.5013 7.5013 8.0163 8.0163 8.1949 8.1949 8.6167 8.6167 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 = 0.4286 0.2629-0.0137 ( 6150 PWs) bands (ev): -21.6807 -21.6807 -21.6575 -21.6575 -19.4252 -19.4252 -19.4208 -19.4208 -14.2560 -14.2560 -12.8740 -12.8740 -12.2404 -12.2404 -10.3048 -10.3048 -8.2440 -8.2440 -7.8137 -7.8137 -7.3063 -7.3063 -6.4058 -6.4058 -6.2752 -6.2752 -5.9365 -5.9365 -5.6822 -5.6822 -5.2388 -5.2388 -4.7050 -4.7050 -4.4745 -4.4745 -4.3625 -4.3625 -4.0876 -4.0876 -3.8641 -3.8641 -2.5926 -2.5926 -2.2614 -2.2614 -1.3423 -1.3423 -1.3094 -1.3094 -0.8469 -0.8469 -0.4571 -0.4571 -0.3116 -0.3116 3.2542 3.2542 6.2120 6.2120 7.3759 7.3759 7.8379 7.8379 8.4194 8.4194 8.6937 8.6937 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 = 0.4286 0.4053 0.1848 ( 6150 PWs) bands (ev): -21.6736 -21.6736 -21.6674 -21.6674 -19.4213 -19.4213 -19.4150 -19.4150 -14.2756 -14.2756 -12.8567 -12.8567 -12.2776 -12.2776 -10.2246 -10.2246 -8.3619 -8.3619 -7.6397 -7.6397 -7.4490 -7.4490 -6.4430 -6.4430 -6.3011 -6.3011 -6.0963 -6.0963 -5.6112 -5.6112 -5.4114 -5.4114 -4.4864 -4.4864 -4.4310 -4.4310 -4.2662 -4.2662 -3.9599 -3.9599 -3.6899 -3.6899 -2.6775 -2.6775 -2.3909 -2.3909 -1.3546 -1.3546 -1.1508 -1.1508 -1.0673 -1.0673 -0.4070 -0.4070 -0.2878 -0.2878 3.1998 3.1998 6.1401 6.1401 7.6171 7.6171 7.7555 7.7555 8.2056 8.2056 8.9452 8.9452 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 = 0.4286 0.4053 0.3466 ( 6152 PWs) bands (ev): -21.6747 -21.6747 -21.6664 -21.6664 -19.4195 -19.4195 -19.4168 -19.4168 -14.2764 -14.2764 -12.8816 -12.8816 -12.2287 -12.2287 -10.2837 -10.2837 -8.2891 -8.2891 -7.6730 -7.6730 -7.4225 -7.4225 -6.4468 -6.4468 -6.3399 -6.3399 -6.0271 -6.0271 -5.7287 -5.7287 -5.3710 -5.3710 -4.5557 -4.5557 -4.3641 -4.3641 -4.2420 -4.2420 -3.9560 -3.9560 -3.7045 -3.7045 -2.5475 -2.5475 -2.5094 -2.5094 -1.3557 -1.3557 -1.2518 -1.2518 -0.9679 -0.9679 -0.3576 -0.3576 -0.3310 -0.3310 3.1904 3.1904 6.1516 6.1516 7.4571 7.4571 7.9636 7.9636 8.1978 8.1978 9.0074 9.0074 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 = 0.4286 0.4053 0.0230 ( 6162 PWs) bands (ev): -21.6745 -21.6745 -21.6665 -21.6665 -19.4210 -19.4210 -19.4153 -19.4153 -14.2814 -14.2814 -12.8188 -12.8188 -12.3147 -12.3147 -10.2223 -10.2223 -8.3421 -8.3421 -7.6712 -7.6712 -7.4249 -7.4249 -6.4872 -6.4872 -6.3827 -6.3827 -5.9410 -5.9410 -5.6932 -5.6932 -5.3552 -5.3552 -4.5331 -4.5331 -4.2992 -4.2992 -4.2115 -4.2115 -4.0548 -4.0548 -3.7605 -3.7605 -2.7040 -2.7040 -2.3807 -2.3807 -1.3938 -1.3938 -1.1689 -1.1689 -0.9748 -0.9748 -0.4003 -0.4003 -0.2848 -0.2848 3.1482 3.1482 6.2063 6.2063 7.5779 7.5779 7.9215 7.9215 8.2281 8.2281 8.9122 8.9122 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 = 0.4286-0.1643 0.0380 ( 6137 PWs) bands (ev): -21.6790 -21.6790 -21.6655 -21.6655 -19.4169 -19.4169 -19.4113 -19.4113 -14.2744 -14.2744 -12.8898 -12.8898 -12.2471 -12.2471 -10.2555 -10.2555 -8.3215 -8.3215 -7.6012 -7.6012 -7.4670 -7.4670 -6.4896 -6.4896 -6.2908 -6.2908 -6.1438 -6.1438 -5.6058 -5.6058 -5.4801 -5.4801 -4.4542 -4.4542 -4.3997 -4.3997 -4.2382 -4.2382 -3.9287 -3.9287 -3.5900 -3.5900 -2.6794 -2.6794 -2.4896 -2.4896 -1.2962 -1.2962 -1.2313 -1.2313 -1.0528 -1.0528 -0.3687 -0.3687 -0.2998 -0.2998 3.2060 3.2060 6.1097 6.1097 7.4193 7.4193 7.9030 7.9030 8.1652 8.1652 9.0721 9.0721 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 = 0.4286-0.1643 0.1998 ( 6149 PWs) bands (ev): -21.6779 -21.6779 -21.6666 -21.6666 -19.4173 -19.4173 -19.4108 -19.4108 -14.2824 -14.2824 -12.8162 -12.8162 -12.3369 -12.3369 -10.2075 -10.2075 -8.3424 -8.3424 -7.6238 -7.6238 -7.4578 -7.4578 -6.5384 -6.5384 -6.3774 -6.3774 -6.0063 -6.0063 -5.5940 -5.5940 -5.4707 -5.4707 -4.4874 -4.4874 -4.3101 -4.3101 -4.1551 -4.1551 -4.0161 -4.0161 -3.6566 -3.6566 -2.7252 -2.7252 -2.4732 -2.4732 -1.3822 -1.3822 -1.0924 -1.0924 -1.0660 -1.0660 -0.3609 -0.3609 -0.3028 -0.3028 3.1545 3.1545 6.1725 6.1725 7.5932 7.5932 7.8674 7.8674 8.1728 8.1728 8.9584 8.9584 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 = 0.4286-0.1643-0.1238 ( 6166 PWs) bands (ev): -21.6777 -21.6777 -21.6669 -21.6669 -19.4179 -19.4179 -19.4102 -19.4102 -14.2760 -14.2760 -12.8779 -12.8779 -12.2610 -12.2610 -10.2511 -10.2511 -8.3107 -8.3107 -7.6106 -7.6106 -7.4686 -7.4686 -6.4827 -6.4827 -6.4421 -6.4421 -5.9683 -5.9683 -5.6264 -5.6264 -5.4801 -5.4801 -4.4573 -4.4573 -4.3250 -4.3250 -4.2379 -4.2379 -4.0021 -4.0021 -3.6050 -3.6050 -2.6881 -2.6881 -2.4973 -2.4973 -1.3851 -1.3851 -1.1737 -1.1737 -0.9954 -0.9954 -0.3464 -0.3464 -0.3153 -0.3153 3.1678 3.1678 6.1365 6.1365 7.5521 7.5521 7.9277 7.9277 8.0651 8.0651 8.9392 8.9392 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 = 0.4286-0.0219 0.0747 ( 6174 PWs) bands (ev): -21.6851 -21.6851 -21.6588 -21.6588 -19.4204 -19.4204 -19.4124 -19.4124 -14.2595 -14.2595 -12.8118 -12.8118 -12.3670 -12.3670 -10.1965 -10.1965 -8.3648 -8.3648 -7.6863 -7.6863 -7.4016 -7.4016 -6.4158 -6.4158 -6.2492 -6.2492 -6.0876 -6.0876 -5.6200 -5.6200 -5.3077 -5.3077 -4.5468 -4.5468 -4.4698 -4.4698 -4.2864 -4.2864 -4.0537 -4.0537 -3.7964 -3.7964 -2.6970 -2.6970 -2.3133 -2.3133 -1.3862 -1.3862 -1.1430 -1.1430 -0.9699 -0.9699 -0.4601 -0.4601 -0.2782 -0.2782 3.2689 3.2689 6.1409 6.1409 7.5142 7.5142 7.9209 7.9209 8.0602 8.0602 8.8093 8.8093 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 = 0.4286-0.0219 0.2365 ( 6162 PWs) bands (ev): -21.6834 -21.6834 -21.6606 -21.6606 -19.4210 -19.4210 -19.4118 -19.4118 -14.2553 -14.2553 -12.8826 -12.8826 -12.2656 -12.2656 -10.2832 -10.2832 -8.2565 -8.2565 -7.7121 -7.7121 -7.3891 -7.3891 -6.4375 -6.4375 -6.3379 -6.3379 -5.9457 -5.9457 -5.7111 -5.7111 -5.3139 -5.3139 -4.5388 -4.5388 -4.4047 -4.4047 -4.3154 -4.3154 -4.1462 -4.1462 -3.7524 -3.7524 -2.5970 -2.5970 -2.4014 -2.4014 -1.3752 -1.3752 -1.1891 -1.1891 -0.9090 -0.9090 -0.4154 -0.4154 -0.3161 -0.3161 3.2360 3.2360 6.1698 6.1698 7.5536 7.5536 7.6768 7.6768 8.1632 8.1632 8.9368 8.9368 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 = 0.4286-0.0219-0.0871 ( 6162 PWs) bands (ev): -21.6847 -21.6847 -21.6592 -21.6592 -19.4209 -19.4209 -19.4118 -19.4118 -14.2525 -14.2525 -12.8810 -12.8810 -12.2842 -12.2842 -10.2394 -10.2394 -8.3254 -8.3254 -7.6810 -7.6810 -7.4133 -7.4133 -6.4086 -6.4086 -6.3192 -6.3192 -5.9973 -5.9973 -5.6154 -5.6154 -5.3522 -5.3522 -4.5727 -4.5727 -4.4793 -4.4793 -4.3482 -4.3482 -4.0205 -4.0205 -3.7196 -3.7196 -2.5972 -2.5972 -2.4023 -2.4023 -1.3494 -1.3494 -1.3127 -1.3127 -0.8666 -0.8666 -0.4195 -0.4195 -0.3190 -0.3190 3.2927 3.2927 6.0740 6.0740 7.5156 7.5156 7.7877 7.7877 8.1135 8.1135 9.0133 9.0133 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 1.3821 ev ! total energy = -213.25960535 Ry Harris-Foulkes estimate = -213.25960535 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -156.33409092 Ry hartree contribution = 99.04042418 Ry xc contribution = -64.11042372 Ry ewald contribution = -91.85551490 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file H4C3O2.save init_run : 3.04s CPU 3.61s WALL ( 1 calls) electrons : 103.86s CPU 109.14s WALL ( 1 calls) Called by init_run: wfcinit : 2.74s CPU 2.97s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 91.74s CPU 96.38s WALL ( 13 calls) sum_band : 11.70s CPU 11.86s WALL ( 13 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.08s CPU 0.07s WALL ( 14 calls) newd : 0.26s CPU 0.26s WALL ( 14 calls) mix_rho : 0.05s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.38s WALL ( 1431 calls) cegterg : 89.28s CPU 90.52s WALL ( 689 calls) Called by sum_band: sum_band:bec : 0.59s CPU 0.61s WALL ( 689 calls) addusdens : 0.22s CPU 0.22s WALL ( 13 calls) Called by *egterg: h_psi : 53.24s CPU 54.05s WALL ( 2685 calls) s_psi : 3.00s CPU 2.89s WALL ( 2685 calls) g_psi : 0.20s CPU 0.18s WALL ( 1943 calls) cdiaghg : 22.28s CPU 22.70s WALL ( 2632 calls) cegterg:over : 4.49s CPU 4.45s WALL ( 1943 calls) cegterg:upda : 3.42s CPU 3.48s WALL ( 1943 calls) cegterg:last : 1.35s CPU 1.36s WALL ( 717 calls) cdiaghg:chol : 1.24s CPU 1.33s WALL ( 2632 calls) cdiaghg:inve : 0.91s CPU 0.88s WALL ( 2632 calls) cdiaghg:para : 1.42s CPU 1.53s WALL ( 5264 calls) Called by h_psi: h_psi:vloc : 44.99s CPU 45.85s WALL ( 2685 calls) h_psi:vnl : 7.84s CPU 7.85s WALL ( 2685 calls) add_vuspsi : 3.33s CPU 3.28s WALL ( 2685 calls) General routines calbec : 6.00s CPU 6.05s WALL ( 3374 calls) fft : 0.18s CPU 0.16s WALL ( 418 calls) ffts : 0.02s CPU 0.02s WALL ( 108 calls) fftw : 47.99s CPU 49.04s WALL ( 628228 calls) interpolate : 0.04s CPU 0.06s WALL ( 108 calls) Parallel routines fft_scatter : 21.28s CPU 22.14s WALL ( 628754 calls) PWSCF : 1m51.42s CPU 2m 2.23s WALL This run was terminated on: 15:56:43 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=