Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:17:49 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 111 111 31 2911 2911 445 Max 112 112 32 2912 2912 447 Sum 3997 3997 1141 104819 104819 16055 bravais-lattice index = 14 lattice parameter (alat) = 11.2577 a.u. unit-cell volume = 741.9828 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.257714 celldm(2)= 1.000000 celldm(3)= 0.553487 celldm(4)= 0.114945 celldm(5)= 0.114945 celldm(6)= -0.288333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.288333 0.957530 0.000000 ) a(3) = ( 0.063620 0.085600 0.543114 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.301122 -0.164600 ) b(2) = ( 0.000000 1.044354 -0.164600 ) b(3) = ( 0.000000 0.000000 1.841235 ) 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 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) Li 3.00 6.94100 Li( 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= 58 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2630336), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5260672), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.7891008), wk = 0.0178571 k( 5) = ( 0.0000000 0.2610884 -0.0411500), wk = 0.0178571 k( 6) = ( 0.0000000 0.2610884 0.2218836), wk = 0.0178571 k( 7) = ( 0.0000000 0.2610884 0.4849172), wk = 0.0178571 k( 8) = ( 0.0000000 0.2610884 0.7479508), wk = 0.0178571 k( 9) = ( 0.0000000 0.2610884 -0.8302507), wk = 0.0178571 k( 10) = ( 0.0000000 0.2610884 -0.5672171), wk = 0.0178571 k( 11) = ( 0.0000000 0.2610884 -0.3041836), wk = 0.0178571 k( 12) = ( 0.0000000 -0.5221768 0.0822999), wk = 0.0089286 k( 13) = ( 0.0000000 -0.5221768 0.3453335), wk = 0.0178571 k( 14) = ( 0.0000000 -0.5221768 0.6083671), wk = 0.0178571 k( 15) = ( 0.0000000 -0.5221768 0.8714007), wk = 0.0178571 k( 16) = ( 0.2500000 0.0752805 -0.0411500), wk = 0.0178571 k( 17) = ( 0.2500000 0.0752805 0.2218836), wk = 0.0178571 k( 18) = ( 0.2500000 0.0752805 0.4849172), wk = 0.0178571 k( 19) = ( 0.2500000 0.0752805 0.7479508), wk = 0.0178571 k( 20) = ( 0.2500000 0.0752805 -0.8302507), wk = 0.0178571 k( 21) = ( 0.2500000 0.0752805 -0.5672171), wk = 0.0178571 k( 22) = ( 0.2500000 0.0752805 -0.3041836), wk = 0.0178571 k( 23) = ( 0.2500000 0.3363689 -0.0822999), wk = 0.0178571 k( 24) = ( 0.2500000 0.3363689 0.1807336), wk = 0.0178571 k( 25) = ( 0.2500000 0.3363689 0.4437672), wk = 0.0178571 k( 26) = ( 0.2500000 0.3363689 0.7068008), wk = 0.0178571 k( 27) = ( 0.2500000 0.3363689 -0.8714007), wk = 0.0178571 k( 28) = ( 0.2500000 0.3363689 -0.6083671), wk = 0.0178571 k( 29) = ( 0.2500000 0.3363689 -0.3453335), wk = 0.0178571 k( 30) = ( 0.2500000 -0.4468963 0.0411500), wk = 0.0178571 k( 31) = ( 0.2500000 -0.4468963 0.3041836), wk = 0.0178571 k( 32) = ( 0.2500000 -0.4468963 0.5672171), wk = 0.0178571 k( 33) = ( 0.2500000 -0.4468963 0.8302507), wk = 0.0178571 k( 34) = ( 0.2500000 -0.4468963 -0.7479508), wk = 0.0178571 k( 35) = ( 0.2500000 -0.4468963 -0.4849172), wk = 0.0178571 k( 36) = ( 0.2500000 -0.4468963 -0.2218836), wk = 0.0178571 k( 37) = ( 0.2500000 -0.1858079 -0.0000000), wk = 0.0178571 k( 38) = ( 0.2500000 -0.1858079 0.2630336), wk = 0.0178571 k( 39) = ( 0.2500000 -0.1858079 0.5260672), wk = 0.0178571 k( 40) = ( 0.2500000 -0.1858079 0.7891008), wk = 0.0178571 k( 41) = ( 0.2500000 -0.1858079 -0.7891008), wk = 0.0178571 k( 42) = ( 0.2500000 -0.1858079 -0.5260672), wk = 0.0178571 k( 43) = ( 0.2500000 -0.1858079 -0.2630336), wk = 0.0178571 k( 44) = ( -0.5000000 -0.1505611 0.0822999), wk = 0.0089286 k( 45) = ( -0.5000000 -0.1505611 0.3453335), wk = 0.0178571 k( 46) = ( -0.5000000 -0.1505611 0.6083671), wk = 0.0178571 k( 47) = ( -0.5000000 -0.1505611 0.8714007), wk = 0.0178571 k( 48) = ( -0.5000000 0.1105273 0.0411500), wk = 0.0178571 k( 49) = ( -0.5000000 0.1105273 0.3041836), wk = 0.0178571 k( 50) = ( -0.5000000 0.1105273 0.5672171), wk = 0.0178571 k( 51) = ( -0.5000000 0.1105273 0.8302507), wk = 0.0178571 k( 52) = ( -0.5000000 0.1105273 -0.7479508), wk = 0.0178571 k( 53) = ( -0.5000000 0.1105273 -0.4849172), wk = 0.0178571 k( 54) = ( -0.5000000 0.1105273 -0.2218836), wk = 0.0178571 k( 55) = ( -0.5000000 -0.6727379 0.1645999), wk = 0.0089286 k( 56) = ( -0.5000000 -0.6727379 0.4276335), wk = 0.0178571 k( 57) = ( -0.5000000 -0.6727379 0.6906671), wk = 0.0178571 k( 58) = ( -0.5000000 -0.6727379 0.9537006), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0178571 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0178571 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0178571 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0178571 k( 9) = ( 0.0000000 0.2500000 -0.4285714), wk = 0.0178571 k( 10) = ( 0.0000000 0.2500000 -0.2857143), wk = 0.0178571 k( 11) = ( 0.0000000 0.2500000 -0.1428571), wk = 0.0178571 k( 12) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0089286 k( 13) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0178571 k( 14) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0178571 k( 15) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0178571 k( 16) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0178571 k( 17) = ( 0.2500000 -0.0000000 0.1428571), wk = 0.0178571 k( 18) = ( 0.2500000 -0.0000000 0.2857143), wk = 0.0178571 k( 19) = ( 0.2500000 -0.0000000 0.4285714), wk = 0.0178571 k( 20) = ( 0.2500000 -0.0000000 -0.4285714), wk = 0.0178571 k( 21) = ( 0.2500000 -0.0000000 -0.2857143), wk = 0.0178571 k( 22) = ( 0.2500000 -0.0000000 -0.1428571), wk = 0.0178571 k( 23) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0178571 k( 24) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0178571 k( 25) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0178571 k( 26) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0178571 k( 27) = ( 0.2500000 0.2500000 -0.4285714), wk = 0.0178571 k( 28) = ( 0.2500000 0.2500000 -0.2857143), wk = 0.0178571 k( 29) = ( 0.2500000 0.2500000 -0.1428571), wk = 0.0178571 k( 30) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0178571 k( 31) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0178571 k( 32) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0178571 k( 33) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0178571 k( 34) = ( 0.2500000 -0.5000000 -0.4285714), wk = 0.0178571 k( 35) = ( 0.2500000 -0.5000000 -0.2857143), wk = 0.0178571 k( 36) = ( 0.2500000 -0.5000000 -0.1428571), wk = 0.0178571 k( 37) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0178571 k( 38) = ( 0.2500000 -0.2500000 0.1428571), wk = 0.0178571 k( 39) = ( 0.2500000 -0.2500000 0.2857143), wk = 0.0178571 k( 40) = ( 0.2500000 -0.2500000 0.4285714), wk = 0.0178571 k( 41) = ( 0.2500000 -0.2500000 -0.4285714), wk = 0.0178571 k( 42) = ( 0.2500000 -0.2500000 -0.2857143), wk = 0.0178571 k( 43) = ( 0.2500000 -0.2500000 -0.1428571), wk = 0.0178571 k( 44) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0089286 k( 45) = ( -0.5000000 0.0000000 0.1428571), wk = 0.0178571 k( 46) = ( -0.5000000 0.0000000 0.2857143), wk = 0.0178571 k( 47) = ( -0.5000000 0.0000000 0.4285714), wk = 0.0178571 k( 48) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0178571 k( 49) = ( -0.5000000 0.2500000 0.1428571), wk = 0.0178571 k( 50) = ( -0.5000000 0.2500000 0.2857143), wk = 0.0178571 k( 51) = ( -0.5000000 0.2500000 0.4285714), wk = 0.0178571 k( 52) = ( -0.5000000 0.2500000 -0.4285714), wk = 0.0178571 k( 53) = ( -0.5000000 0.2500000 -0.2857143), wk = 0.0178571 k( 54) = ( -0.5000000 0.2500000 -0.1428571), wk = 0.0178571 k( 55) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0089286 k( 56) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0178571 k( 57) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0178571 k( 58) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0178571 Dense grid: 104819 G-vectors FFT dimensions: ( 75, 75, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 752, 56) NL pseudopotentials 0.80 Mb ( 376, 140) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2912) G-vector shells 0.02 Mb ( 2755) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.57 Mb ( 752, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.24 Mb ( 140, 2, 56) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 45.99061, renormalised to 46.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 9.2 secs per-process dynamical memory: 56.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 29.6 secs total energy = -208.66801726 Ry Harris-Foulkes estimate = -209.69473005 Ry estimated scf accuracy < 1.47187341 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.1 total cpu time spent up to now is 51.1 secs total energy = -208.53818029 Ry Harris-Foulkes estimate = -209.91500938 Ry estimated scf accuracy < 3.25904644 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 3.3 total cpu time spent up to now is 67.8 secs total energy = -209.17850189 Ry Harris-Foulkes estimate = -209.21952468 Ry estimated scf accuracy < 0.08066947 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-04, avg # of iterations = 4.5 total cpu time spent up to now is 90.9 secs total energy = -209.27615814 Ry Harris-Foulkes estimate = -209.29196290 Ry estimated scf accuracy < 0.04786275 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 1.2 total cpu time spent up to now is 104.0 secs total energy = -209.27624115 Ry Harris-Foulkes estimate = -209.27936766 Ry estimated scf accuracy < 0.00899270 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-05, avg # of iterations = 4.3 total cpu time spent up to now is 126.1 secs total energy = -209.28189643 Ry Harris-Foulkes estimate = -209.28241429 Ry estimated scf accuracy < 0.00254691 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 1.9 total cpu time spent up to now is 139.8 secs total energy = -209.28152833 Ry Harris-Foulkes estimate = -209.28195170 Ry estimated scf accuracy < 0.00122439 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 4.0 total cpu time spent up to now is 157.7 secs total energy = -209.28182267 Ry Harris-Foulkes estimate = -209.28182706 Ry estimated scf accuracy < 0.00001636 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-08, avg # of iterations = 4.3 total cpu time spent up to now is 179.2 secs total energy = -209.28184409 Ry Harris-Foulkes estimate = -209.28185240 Ry estimated scf accuracy < 0.00002381 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-08, avg # of iterations = 1.2 total cpu time spent up to now is 192.3 secs total energy = -209.28184363 Ry Harris-Foulkes estimate = -209.28184559 Ry estimated scf accuracy < 0.00000437 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-09, avg # of iterations = 4.0 total cpu time spent up to now is 213.9 secs total energy = -209.28184684 Ry Harris-Foulkes estimate = -209.28184759 Ry estimated scf accuracy < 0.00000331 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 1.0 total cpu time spent up to now is 226.8 secs total energy = -209.28184660 Ry Harris-Foulkes estimate = -209.28184693 Ry estimated scf accuracy < 0.00000132 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-09, avg # of iterations = 3.0 total cpu time spent up to now is 243.4 secs total energy = -209.28184685 Ry Harris-Foulkes estimate = -209.28184685 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-11, avg # of iterations = 4.9 total cpu time spent up to now is 262.0 secs total energy = -209.28184685 Ry Harris-Foulkes estimate = -209.28184686 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-11, avg # of iterations = 1.0 total cpu time spent up to now is 275.5 secs total energy = -209.28184685 Ry Harris-Foulkes estimate = -209.28184685 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-11, avg # of iterations = 2.3 total cpu time spent up to now is 290.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13081 PWs) bands (ev): -40.8797 -40.8797 -40.8695 -40.8695 -18.7545 -18.7545 -18.1980 -18.1980 -18.0603 -18.0603 -17.8305 -17.8305 -13.4331 -13.4331 -6.9075 -6.9075 -6.5289 -6.5289 -4.8743 -4.8743 -4.6420 -4.6420 -4.1280 -4.1280 -2.7130 -2.7130 -2.6709 -2.6709 -2.4367 -2.4367 -1.5202 -1.5202 -0.9701 -0.9701 -0.8044 -0.8044 0.0792 0.0792 0.2103 0.2103 0.7243 0.7243 2.3009 2.3009 2.6555 2.6555 5.9106 5.9106 6.3574 6.3574 6.9578 6.9578 10.2590 10.2590 10.9107 10.9107 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 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 0.2630 ( 13084 PWs) bands (ev): -40.8789 -40.8789 -40.8686 -40.8686 -18.7193 -18.7193 -18.1832 -18.1832 -18.0534 -18.0534 -17.8107 -17.8107 -13.3964 -13.3964 -6.8682 -6.8682 -6.6134 -6.6134 -4.7032 -4.7032 -4.5929 -4.5929 -4.1460 -4.1460 -3.0924 -3.0924 -2.7383 -2.7383 -2.5453 -2.5453 -1.7062 -1.7062 -1.2210 -1.2210 -0.8642 -0.8642 -0.0118 -0.0118 0.2861 0.2861 0.7309 0.7309 2.3772 2.3772 2.5381 2.5381 6.0019 6.0019 6.1248 6.1248 7.4572 7.4572 10.2897 10.2897 11.3497 11.3501 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 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 0.5261 ( 13093 PWs) bands (ev): -40.8770 -40.8770 -40.8668 -40.8668 -18.6365 -18.6365 -18.1497 -18.1497 -18.0398 -18.0398 -17.7661 -17.7661 -13.3109 -13.3109 -6.7781 -6.7781 -6.7735 -6.7735 -4.4866 -4.4866 -4.3559 -4.3559 -4.1382 -4.1382 -3.8739 -3.8739 -2.8195 -2.8195 -2.7934 -2.7934 -2.0972 -2.0972 -1.6735 -1.6735 -1.0987 -1.0987 -0.1145 -0.1145 0.3449 0.3449 0.6837 0.6837 2.3185 2.3185 2.5600 2.5600 5.6851 5.6851 6.0172 6.0172 8.6668 8.6668 10.4423 10.4423 11.0969 11.0969 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 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 0.7891 ( 13137 PWs) bands (ev): -40.8755 -40.8755 -40.8654 -40.8654 -18.5656 -18.5656 -18.1225 -18.1225 -18.0318 -18.0318 -17.7301 -17.7301 -13.2390 -13.2390 -6.8958 -6.8958 -6.6922 -6.6922 -4.4106 -4.4106 -4.4033 -4.4033 -4.3069 -4.3069 -3.7953 -3.7953 -3.1423 -3.1423 -2.8236 -2.8236 -2.3951 -2.3951 -1.9992 -1.9992 -1.3102 -1.3102 -0.1677 -0.1677 0.3531 0.3531 0.6104 0.6104 2.1818 2.1818 2.7183 2.7183 5.3864 5.3864 5.9081 5.9081 10.0368 10.0368 10.5651 10.5651 10.8376 10.8376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2611-0.0411 ( 13077 PWs) bands (ev): -40.8797 -40.8797 -40.8695 -40.8695 -18.7281 -18.7281 -18.2100 -18.2100 -18.0973 -18.0973 -17.8157 -17.8157 -13.4161 -13.4161 -6.8735 -6.8735 -6.7301 -6.7301 -4.5900 -4.5900 -4.4453 -4.4453 -4.1105 -4.1105 -2.9001 -2.9001 -2.7157 -2.7157 -2.6404 -2.6404 -1.5121 -1.5121 -1.0224 -1.0224 -0.6884 -0.6884 -0.0978 -0.0978 0.2649 0.2649 0.7007 0.7007 2.4821 2.4821 2.6114 2.6114 5.8372 5.8372 6.3431 6.3431 7.3314 7.3314 10.2367 10.2367 10.4161 10.4161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2611 0.2219 ( 13081 PWs) bands (ev): -40.8788 -40.8788 -40.8687 -40.8687 -18.7056 -18.7056 -18.1932 -18.1932 -18.0530 -18.0530 -17.8194 -17.8194 -13.3934 -13.3934 -6.8369 -6.8369 -6.5873 -6.5873 -4.7469 -4.7469 -4.5629 -4.5629 -4.1677 -4.1677 -3.1302 -3.1302 -2.7908 -2.7908 -2.5228 -2.5228 -1.6963 -1.6963 -1.1475 -1.1475 -0.9205 -0.9205 -0.0184 -0.0184 0.2940 0.2940 0.6883 0.6883 2.4522 2.4522 2.4793 2.4793 6.0628 6.0628 6.1149 6.1149 7.7348 7.7348 10.2631 10.2631 10.5991 10.5991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2611 0.4849 ( 13076 PWs) bands (ev): -40.8769 -40.8769 -40.8669 -40.8669 -18.6356 -18.6356 -18.1582 -18.1582 -18.0015 -18.0015 -17.7982 -17.7982 -13.3215 -13.3215 -6.7521 -6.7521 -6.5579 -6.5579 -4.7794 -4.7794 -4.4892 -4.4892 -4.2411 -4.2411 -3.8771 -3.8771 -2.8262 -2.8262 -2.4953 -2.4953 -2.0876 -2.0876 -1.5937 -1.5937 -1.1865 -1.1865 -0.0205 -0.0205 0.3348 0.3348 0.7032 0.7032 2.1774 2.1774 2.5461 2.5461 5.6721 5.6721 6.2063 6.2063 8.7710 8.7710 10.2680 10.2680 10.9644 10.9644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2611 0.7480 ( 13123 PWs) bands (ev): -40.8754 -40.8754 -40.8654 -40.8654 -18.5682 -18.5682 -18.1310 -18.1310 -17.9890 -17.9890 -17.7625 -17.7625 -13.2525 -13.2525 -6.6943 -6.6943 -6.6662 -6.6662 -4.5311 -4.5311 -4.4644 -4.4644 -4.4210 -4.4210 -4.2044 -4.2044 -2.8816 -2.8816 -2.6260 -2.6260 -2.3704 -2.3704 -1.9275 -1.9275 -1.3678 -1.3678 -0.0939 -0.0939 0.3734 0.3734 0.6626 0.6626 1.9908 1.9908 2.6838 2.6838 5.3673 5.3673 6.1185 6.1185 9.9256 9.9256 10.4643 10.4643 10.9649 10.9649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2611-0.8303 ( 13117 PWs) bands (ev): -40.8754 -40.8754 -40.8654 -40.8654 -18.5557 -18.5557 -18.1325 -18.1325 -18.0219 -18.0219 -17.7430 -17.7430 -13.2414 -13.2414 -6.8323 -6.8323 -6.6652 -6.6652 -4.4802 -4.4802 -4.4107 -4.4107 -4.2076 -4.2076 -4.0992 -4.0992 -2.9657 -2.9657 -2.8688 -2.8688 -2.3628 -2.3628 -1.9326 -1.9326 -1.3275 -1.3275 -0.1702 -0.1702 0.3980 0.3980 0.6048 0.6048 2.0031 2.0031 2.7784 2.7784 5.3597 5.3597 6.0504 6.0504 10.3001 10.3001 10.3774 10.3774 10.9938 10.9938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2611-0.5672 ( 13097 PWs) bands (ev): -40.8769 -40.8769 -40.8669 -40.8669 -18.6099 -18.6099 -18.1619 -18.1619 -18.0702 -18.0702 -17.7568 -17.7568 -13.2974 -13.2974 -6.9003 -6.9003 -6.7313 -6.7313 -4.4535 -4.4535 -4.2470 -4.2470 -3.8780 -3.8780 -3.7138 -3.7138 -3.2918 -3.2918 -2.8986 -2.8986 -2.0782 -2.0782 -1.6219 -1.6219 -1.0666 -1.0666 -0.2072 -0.2072 0.3567 0.3567 0.6471 0.6471 2.1929 2.1929 2.7444 2.7444 5.6493 5.6493 6.0320 6.0320 9.1215 9.1215 10.4556 10.4556 10.6900 10.6900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2611-0.3042 ( 13077 PWs) bands (ev): -40.8788 -40.8788 -40.8687 -40.8687 -18.6869 -18.6869 -18.1963 -18.1963 -18.1025 -18.1025 -17.7896 -17.7896 -13.3746 -13.3746 -6.8840 -6.8840 -6.8012 -6.8012 -4.5352 -4.5352 -4.2238 -4.2238 -3.8908 -3.8908 -3.2083 -3.2083 -3.0531 -3.0531 -2.8262 -2.8262 -1.6984 -1.6984 -1.2218 -1.2218 -0.7672 -0.7672 -0.1818 -0.1818 0.2971 0.2971 0.7052 0.7052 2.4527 2.4527 2.6235 2.6235 5.8823 5.8823 6.1205 6.1205 7.8885 7.8885 10.3531 10.3531 10.5136 10.5136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5222 0.0823 ( 13098 PWs) bands (ev): -40.8796 -40.8796 -40.8696 -40.8696 -18.6982 -18.6982 -18.2283 -18.2283 -18.1289 -18.1289 -17.8036 -17.8036 -13.3990 -13.3990 -6.9319 -6.9319 -6.7890 -6.7890 -4.5759 -4.5759 -4.0886 -4.0886 -3.6707 -3.6707 -3.5032 -3.5032 -2.8637 -2.8637 -2.6763 -2.6763 -1.5142 -1.5142 -1.0256 -1.0256 -0.6263 -0.6263 -0.1695 -0.1695 0.1497 0.1497 0.7777 0.7777 2.5694 2.5694 2.6290 2.6290 5.7581 5.7581 6.3347 6.3347 7.9583 7.9583 9.2868 9.2868 10.5517 10.5517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5222 0.3453 ( 13099 PWs) bands (ev): -40.8788 -40.8788 -40.8687 -40.8687 -18.6711 -18.6711 -18.2109 -18.2109 -18.1014 -18.1014 -17.7967 -17.7967 -13.3716 -13.3716 -6.8736 -6.8736 -6.7592 -6.7592 -4.5455 -4.5455 -4.1083 -4.1083 -4.0468 -4.0468 -3.2873 -3.2873 -3.0177 -3.0177 -2.8226 -2.8226 -1.6896 -1.6896 -1.1722 -1.1722 -0.8082 -0.8082 -0.1636 -0.1636 0.2268 0.2268 0.7392 0.7392 2.4026 2.4026 2.6678 2.6678 5.9280 5.9280 6.1239 6.1239 8.4129 8.4129 9.5668 9.5668 10.4947 10.4947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5222 0.6084 ( 13102 PWs) bands (ev): -40.8769 -40.8769 -40.8669 -40.8669 -18.6090 -18.6090 -18.1725 -18.1725 -18.0341 -18.0341 -17.7846 -17.7846 -13.3081 -13.3081 -6.7363 -6.7363 -6.6893 -6.6893 -4.4827 -4.4827 -4.4536 -4.4536 -4.1555 -4.1555 -3.9427 -3.9427 -2.9634 -2.9634 -2.6817 -2.6817 -2.0650 -2.0650 -1.5588 -1.5588 -1.1530 -1.1530 -0.1328 -0.1328 0.3718 0.3718 0.6590 0.6590 2.0832 2.0832 2.7072 2.7072 5.6412 5.6412 6.2098 6.2098 9.3455 9.3455 10.1945 10.1945 10.5174 10.5174 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5222 0.8714 ( 13116 PWs) bands (ev): -40.8754 -40.8754 -40.8654 -40.8654 -18.5582 -18.5582 -18.1422 -18.1422 -17.9726 -17.9726 -17.7807 -17.7807 -13.2549 -13.2549 -6.6463 -6.6463 -6.6016 -6.6016 -4.7063 -4.7063 -4.4649 -4.4649 -4.4402 -4.4402 -4.1978 -4.1978 -2.9409 -2.9409 -2.5194 -2.5194 -2.3450 -2.3450 -1.8777 -1.8777 -1.3968 -1.3968 -0.0982 -0.0982 0.4348 0.4348 0.6362 0.6362 1.8532 1.8532 2.7226 2.7226 5.3408 5.3408 6.2559 6.2559 10.0207 10.0207 10.5349 10.5349 11.0667 11.0667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0753-0.0411 ( 13077 PWs) bands (ev): -40.8797 -40.8797 -40.8695 -40.8695 -18.7281 -18.7281 -18.2100 -18.2100 -18.0973 -18.0973 -17.8157 -17.8157 -13.4161 -13.4161 -6.8735 -6.8735 -6.7301 -6.7301 -4.5900 -4.5900 -4.4453 -4.4453 -4.1105 -4.1105 -2.9001 -2.9001 -2.7157 -2.7157 -2.6404 -2.6404 -1.5121 -1.5121 -1.0224 -1.0224 -0.6884 -0.6884 -0.0978 -0.0978 0.2649 0.2649 0.7007 0.7007 2.4821 2.4821 2.6114 2.6114 5.8372 5.8372 6.3431 6.3431 7.3314 7.3314 10.2367 10.2367 10.4161 10.4161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0753 0.2219 ( 13081 PWs) bands (ev): -40.8788 -40.8788 -40.8687 -40.8687 -18.7056 -18.7056 -18.1932 -18.1932 -18.0530 -18.0530 -17.8194 -17.8194 -13.3934 -13.3934 -6.8369 -6.8369 -6.5873 -6.5873 -4.7469 -4.7469 -4.5629 -4.5629 -4.1677 -4.1677 -3.1302 -3.1302 -2.7908 -2.7908 -2.5228 -2.5228 -1.6963 -1.6963 -1.1475 -1.1475 -0.9205 -0.9205 -0.0184 -0.0184 0.2940 0.2940 0.6883 0.6883 2.4522 2.4522 2.4793 2.4793 6.0628 6.0628 6.1149 6.1149 7.7348 7.7348 10.2631 10.2631 10.5991 10.5991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0753 0.4849 ( 13076 PWs) bands (ev): -40.8769 -40.8769 -40.8669 -40.8669 -18.6356 -18.6356 -18.1582 -18.1582 -18.0015 -18.0015 -17.7982 -17.7982 -13.3215 -13.3215 -6.7521 -6.7521 -6.5579 -6.5579 -4.7794 -4.7794 -4.4892 -4.4892 -4.2411 -4.2411 -3.8771 -3.8771 -2.8262 -2.8262 -2.4953 -2.4953 -2.0876 -2.0876 -1.5937 -1.5937 -1.1865 -1.1865 -0.0205 -0.0205 0.3348 0.3348 0.7032 0.7032 2.1774 2.1774 2.5461 2.5461 5.6721 5.6721 6.2063 6.2063 8.7710 8.7710 10.2680 10.2680 10.9644 10.9644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0753 0.7480 ( 13123 PWs) bands (ev): -40.8754 -40.8754 -40.8654 -40.8654 -18.5682 -18.5682 -18.1310 -18.1310 -17.9890 -17.9890 -17.7625 -17.7625 -13.2525 -13.2525 -6.6943 -6.6943 -6.6662 -6.6662 -4.5311 -4.5311 -4.4644 -4.4644 -4.4210 -4.4210 -4.2044 -4.2044 -2.8816 -2.8816 -2.6260 -2.6260 -2.3704 -2.3704 -1.9275 -1.9275 -1.3678 -1.3678 -0.0939 -0.0939 0.3734 0.3734 0.6626 0.6626 1.9908 1.9908 2.6838 2.6838 5.3673 5.3673 6.1185 6.1185 9.9256 9.9256 10.4643 10.4643 10.9649 10.9649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0753-0.8303 ( 13117 PWs) bands (ev): -40.8754 -40.8754 -40.8654 -40.8654 -18.5557 -18.5557 -18.1325 -18.1325 -18.0219 -18.0219 -17.7430 -17.7430 -13.2414 -13.2414 -6.8323 -6.8323 -6.6652 -6.6652 -4.4802 -4.4802 -4.4107 -4.4107 -4.2076 -4.2076 -4.0992 -4.0992 -2.9657 -2.9657 -2.8688 -2.8688 -2.3628 -2.3628 -1.9326 -1.9326 -1.3275 -1.3275 -0.1702 -0.1702 0.3980 0.3980 0.6048 0.6048 2.0031 2.0031 2.7784 2.7784 5.3597 5.3597 6.0504 6.0504 10.3001 10.3001 10.3774 10.3774 10.9938 10.9938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0753-0.5672 ( 13097 PWs) bands (ev): -40.8769 -40.8769 -40.8669 -40.8669 -18.6099 -18.6099 -18.1619 -18.1619 -18.0702 -18.0702 -17.7568 -17.7568 -13.2974 -13.2974 -6.9003 -6.9003 -6.7313 -6.7313 -4.4535 -4.4535 -4.2470 -4.2470 -3.8780 -3.8780 -3.7138 -3.7138 -3.2918 -3.2918 -2.8986 -2.8986 -2.0782 -2.0782 -1.6219 -1.6219 -1.0666 -1.0666 -0.2072 -0.2072 0.3567 0.3567 0.6471 0.6471 2.1929 2.1929 2.7444 2.7444 5.6493 5.6493 6.0320 6.0320 9.1215 9.1215 10.4556 10.4556 10.6900 10.6900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0753-0.3042 ( 13077 PWs) bands (ev): -40.8788 -40.8788 -40.8687 -40.8687 -18.6869 -18.6869 -18.1963 -18.1963 -18.1025 -18.1025 -17.7896 -17.7896 -13.3746 -13.3746 -6.8840 -6.8840 -6.8012 -6.8012 -4.5352 -4.5352 -4.2238 -4.2238 -3.8908 -3.8908 -3.2083 -3.2083 -3.0531 -3.0531 -2.8262 -2.8262 -1.6984 -1.6984 -1.2218 -1.2218 -0.7672 -0.7672 -0.1818 -0.1818 0.2971 0.2971 0.7052 0.7052 2.4527 2.4527 2.6235 2.6235 5.8823 5.8823 6.1205 6.1205 7.8885 7.8885 10.3531 10.3531 10.5136 10.5136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3364-0.0823 ( 13064 PWs) bands (ev): -40.8796 -40.8796 -40.8695 -40.8695 -18.6989 -18.6989 -18.2199 -18.2199 -18.1378 -18.1378 -17.8025 -17.8025 -13.3989 -13.3989 -6.9023 -6.9023 -6.8220 -6.8220 -4.4961 -4.4961 -4.2492 -4.2492 -3.6756 -3.6756 -3.3259 -3.3259 -2.9376 -2.9376 -2.6936 -2.6936 -1.4834 -1.4834 -1.0726 -1.0726 -0.5927 -0.5927 -0.2810 -0.2810 0.4901 0.4901 0.4998 0.4998 2.5651 2.5651 2.6855 2.6855 5.7724 5.7724 6.3263 6.3263 7.7827 7.7827 9.7848 9.7848 10.3736 10.3736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3364 0.1807 ( 13105 PWs) bands (ev): -40.8788 -40.8788 -40.8687 -40.8687 -18.6754 -18.6754 -18.2025 -18.2025 -18.1053 -18.1053 -17.7954 -17.7954 -13.3732 -13.3732 -6.8489 -6.8489 -6.8003 -6.8003 -4.5150 -4.5150 -4.3216 -4.3216 -3.9503 -3.9503 -3.1334 -3.1334 -2.9499 -2.9499 -2.8736 -2.8736 -1.6804 -1.6804 -1.2357 -1.2357 -0.8290 -0.8290 -0.1503 -0.1503 0.4559 0.4559 0.5527 0.5527 2.4885 2.4885 2.5247 2.5247 5.9571 5.9571 6.1049 6.1049 8.1291 8.1291 10.2818 10.2818 10.3884 10.3884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3364 0.4438 ( 13108 PWs) bands (ev): -40.8769 -40.8769 -40.8669 -40.8669 -18.6144 -18.6144 -18.1665 -18.1665 -18.0339 -18.0339 -17.7835 -17.7835 -13.3102 -13.3102 -6.7238 -6.7238 -6.7176 -6.7176 -4.5311 -4.5311 -4.4777 -4.4777 -4.2188 -4.2188 -3.8476 -3.8476 -2.8551 -2.8551 -2.6542 -2.6542 -2.0703 -2.0703 -1.5872 -1.5872 -1.2025 -1.2025 -0.0264 -0.0264 0.4040 0.4040 0.6429 0.6429 2.1484 2.1484 2.4871 2.4871 5.6677 5.6677 6.2021 6.2021 8.9356 8.9356 10.2658 10.2658 10.9433 10.9433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3364 0.7068 ( 13100 PWs) bands (ev): -40.8754 -40.8754 -40.8654 -40.8654 -18.5609 -18.5609 -18.1389 -18.1389 -17.9730 -17.9730 -17.7800 -17.7800 -13.2559 -13.2559 -6.6446 -6.6446 -6.6046 -6.6046 -4.7126 -4.7126 -4.5586 -4.5586 -4.4203 -4.4203 -4.1507 -4.1507 -2.9015 -2.9015 -2.5002 -2.5002 -2.3346 -2.3346 -1.8882 -1.8882 -1.4086 -1.4086 -0.0456 -0.0456 0.4032 0.4032 0.6720 0.6720 1.8642 1.8642 2.6135 2.6135 5.3593 5.3593 6.2538 6.2538 9.7825 9.7825 10.3779 10.3779 11.3578 11.3578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3364-0.8714 ( 13102 PWs) bands (ev): -40.8754 -40.8754 -40.8654 -40.8654 -18.5562 -18.5562 -18.1409 -18.1409 -17.9775 -17.9775 -17.7798 -17.7798 -13.2540 -13.2540 -6.6295 -6.6295 -6.5999 -6.5999 -4.7250 -4.7250 -4.5622 -4.5622 -4.3610 -4.3610 -4.1476 -4.1476 -3.0027 -3.0027 -2.5580 -2.5580 -2.3034 -2.3034 -1.8689 -1.8689 -1.3517 -1.3517 -0.1709 -0.1709 0.4408 0.4408 0.6322 0.6322 1.8164 1.8164 2.8093 2.8093 5.3465 5.3465 6.2543 6.2543 10.1046 10.1046 10.9054 10.9054 11.2575 11.2576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3364-0.6084 ( 13121 PWs) bands (ev): -40.8769 -40.8769 -40.8669 -40.8669 -18.6044 -18.6044 -18.1709 -18.1709 -18.0427 -18.0427 -17.7839 -17.7839 -13.3060 -13.3060 -6.7092 -6.7092 -6.6908 -6.6908 -4.5287 -4.5287 -4.3485 -4.3485 -4.2396 -4.2396 -3.8601 -3.8601 -3.0553 -3.0553 -2.7714 -2.7714 -2.0227 -2.0227 -1.5522 -1.5522 -1.0627 -1.0627 -0.2864 -0.2864 0.4762 0.4762 0.5705 0.5705 2.0036 2.0036 2.9147 2.9147 5.6390 5.6390 6.2070 6.2070 9.5801 9.5801 10.2541 10.2541 10.5601 10.5601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3364-0.3453 ( 13080 PWs) bands (ev): -40.8788 -40.8788 -40.8687 -40.8687 -18.6678 -18.6678 -18.2060 -18.2060 -18.1116 -18.1116 -17.7960 -17.7960 -13.3700 -13.3700 -6.8427 -6.8427 -6.7756 -6.7756 -4.4183 -4.4183 -4.3050 -4.3050 -3.9474 -3.9474 -3.1933 -3.1933 -3.0398 -3.0398 -3.0155 -3.0155 -1.6533 -1.6533 -1.1748 -1.1748 -0.7251 -0.7251 -0.3323 -0.3323 0.4964 0.4964 0.5174 0.5174 2.3256 2.3256 2.8555 2.8555 5.9672 5.9672 6.0821 6.0821 8.3423 8.3423 9.9510 9.9510 10.4146 10.4146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4469 0.0411 ( 13076 PWs) bands (ev): -40.8796 -40.8796 -40.8696 -40.8696 -18.6948 -18.6948 -18.2317 -18.2317 -18.1044 -18.1044 -17.8313 -17.8313 -13.4070 -13.4070 -6.7972 -6.7972 -6.7173 -6.7173 -4.4791 -4.4791 -4.3939 -4.3939 -4.1099 -4.1099 -3.1423 -3.1423 -2.8960 -2.8960 -2.6791 -2.6791 -1.4711 -1.4711 -1.0043 -1.0043 -0.5790 -0.5790 -0.3026 -0.3026 0.3591 0.3591 0.6233 0.6233 2.4576 2.4576 2.8920 2.8920 5.8331 5.8331 6.3119 6.3119 8.1691 8.1691 9.3488 9.3488 10.0677 10.0677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4469 0.3042 ( 13105 PWs) bands (ev): -40.8787 -40.8787 -40.8688 -40.8688 -18.6579 -18.6579 -18.2154 -18.2154 -18.1078 -18.1078 -17.8030 -17.8030 -13.3685 -13.3685 -6.8778 -6.8778 -6.7415 -6.7415 -4.4711 -4.4711 -4.1912 -4.1912 -3.8820 -3.8820 -3.3429 -3.3429 -3.0559 -3.0559 -2.9522 -2.9522 -1.6710 -1.6710 -1.2413 -1.2413 -0.7376 -0.7376 -0.2210 -0.2210 0.3084 0.3084 0.6626 0.6626 2.4259 2.4259 2.7792 2.7792 5.8725 5.8725 6.1006 6.1006 8.6963 8.6963 9.6107 9.6107 10.4483 10.5969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4469 0.5672 ( 13115 PWs) bands (ev): -40.8769 -40.8769 -40.8669 -40.8669 -18.5861 -18.5861 -18.1785 -18.1785 -18.0709 -18.0709 -17.7692 -17.7692 -13.2948 -13.2948 -6.9064 -6.9064 -6.6803 -6.6803 -4.4582 -4.4582 -4.2217 -4.2217 -3.9162 -3.9162 -3.7159 -3.7159 -3.2901 -3.2901 -2.9526 -2.9526 -2.0543 -2.0543 -1.6436 -1.6436 -1.0761 -1.0761 -0.1126 -0.1126 0.3527 0.3527 0.6478 0.6478 2.1603 2.1603 2.6895 2.6895 5.6309 5.6309 6.0164 6.0164 9.4984 9.4984 10.2942 10.2942 10.5501 10.5501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4469 0.8303 ( 13118 PWs) bands (ev): -40.8753 -40.8753 -40.8655 -40.8655 -18.5339 -18.5339 -18.1488 -18.1488 -18.0190 -18.0190 -17.7563 -17.7563 -13.2405 -13.2405 -6.8393 -6.8393 -6.6172 -6.6172 -4.5127 -4.5127 -4.3698 -4.3698 -4.2429 -4.2429 -4.1019 -4.1019 -3.0055 -3.0055 -2.8959 -2.8959 -2.3159 -2.3159 -1.9374 -1.9374 -1.3145 -1.3145 -0.0635 -0.0635 0.4491 0.4491 0.5917 0.5917 1.9119 1.9119 2.6841 2.6841 5.3325 5.3325 6.0310 6.0310 9.9492 9.9492 10.4625 10.4625 11.2373 11.2373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4469-0.7480 ( 13097 PWs) bands (ev): -40.8753 -40.8753 -40.8655 -40.8655 -18.5427 -18.5427 -18.1493 -18.1493 -17.9862 -17.9862 -17.7791 -17.7791 -13.2495 -13.2495 -6.6940 -6.6940 -6.6079 -6.6079 -4.5501 -4.5501 -4.4757 -4.4757 -4.3499 -4.3499 -4.2223 -4.2223 -3.0412 -3.0412 -2.6971 -2.6971 -2.2979 -2.2979 -1.8990 -1.8990 -1.3040 -1.3040 -0.1121 -0.1121 0.4664 0.4664 0.6020 0.6020 1.8564 1.8564 2.7803 2.7803 5.3279 5.3279 6.1027 6.1027 10.2618 10.2618 10.4325 10.4325 11.1383 11.1383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4469-0.4849 ( 13105 PWs) bands (ev): -40.8769 -40.8769 -40.8670 -40.8670 -18.6044 -18.6044 -18.1793 -18.1793 -18.0022 -18.0022 -17.8173 -17.8173 -13.3147 -13.3147 -6.6682 -6.6682 -6.5563 -6.5563 -4.7844 -4.7844 -4.3670 -4.3670 -4.2333 -4.2333 -3.9184 -3.9184 -3.0822 -3.0822 -2.6283 -2.6283 -2.0201 -2.0201 -1.5585 -1.5585 -1.0610 -1.0610 -0.2166 -0.2166 0.4842 0.4842 0.5828 0.5828 2.0121 2.0121 2.9046 2.9046 5.6263 5.6263 6.1973 6.1973 9.6998 9.6998 10.3059 10.3059 10.4155 10.4155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4469-0.2219 ( 13073 PWs) bands (ev): -40.8787 -40.8787 -40.8688 -40.8688 -18.6713 -18.6713 -18.2159 -18.2159 -18.0583 -18.0583 -17.8373 -17.8373 -13.3840 -13.3840 -6.7429 -6.7429 -6.5823 -6.5823 -4.7465 -4.7465 -4.3946 -4.3946 -4.1628 -4.1628 -3.2487 -3.2487 -3.0492 -3.0492 -2.6706 -2.6706 -1.6431 -1.6431 -1.1338 -1.1338 -0.7460 -0.7460 -0.2986 -0.2986 0.4581 0.4581 0.5704 0.5704 2.2665 2.2665 2.9545 2.9545 6.0539 6.0539 6.0774 6.0774 8.6324 8.6324 9.6834 9.6834 10.2176 10.2176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1858-0.0000 ( 13081 PWs) bands (ev): -40.8796 -40.8796 -40.8695 -40.8695 -18.7245 -18.7245 -18.2179 -18.2179 -18.0620 -18.0620 -17.8500 -17.8500 -13.4241 -13.4241 -6.8252 -6.8252 -6.5272 -6.5272 -4.8299 -4.8299 -4.4923 -4.4923 -4.2150 -4.2150 -2.9336 -2.9336 -2.7730 -2.7730 -2.5278 -2.5278 -1.4855 -1.4855 -0.9684 -0.9684 -0.6650 -0.6650 -0.1716 -0.1716 0.3755 0.3755 0.5936 0.5936 2.4994 2.4994 2.7346 2.7346 5.9049 5.9049 6.3208 6.3208 7.5191 7.5191 10.0947 10.0947 10.3582 10.3582 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1858 0.2630 ( 13085 PWs) bands (ev): -40.8788 -40.8788 -40.8687 -40.8687 -18.6903 -18.6903 -18.2024 -18.2024 -18.0553 -18.0553 -17.8287 -17.8287 -13.3886 -13.3886 -6.7966 -6.7966 -6.6083 -6.6083 -4.6519 -4.6519 -4.4698 -4.4698 -4.2167 -4.2167 -3.1468 -3.1468 -2.9651 -2.9651 -2.6256 -2.6256 -1.6836 -1.6836 -1.1827 -1.1827 -0.7867 -0.7867 -0.1467 -0.1467 0.3357 0.3357 0.6508 0.6508 2.3968 2.3968 2.7409 2.7409 5.9708 5.9708 6.1148 6.1148 8.0240 8.0240 10.3967 10.3968 10.5571 10.5571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1858 0.5261 ( 13114 PWs) bands (ev): -40.8769 -40.8769 -40.8669 -40.8669 -18.6103 -18.6103 -18.1673 -18.1673 -18.0414 -18.0414 -17.7810 -17.7810 -13.3062 -13.3062 -6.7962 -6.7962 -6.6971 -6.6971 -4.4320 -4.4320 -4.2399 -4.2399 -4.2223 -4.2223 -3.8849 -3.8849 -3.0661 -3.0661 -2.8124 -2.8124 -2.0788 -2.0788 -1.6201 -1.6201 -1.0630 -1.0630 -0.1170 -0.1170 0.3270 0.3270 0.6823 0.6823 2.1678 2.1678 2.7571 2.7571 5.6322 5.6322 6.0265 6.0265 9.1851 9.1851 10.4855 10.4855 10.5801 10.5801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1858 0.7891 ( 13110 PWs) bands (ev): -40.8754 -40.8754 -40.8654 -40.8654 -18.5422 -18.5422 -18.1388 -18.1388 -18.0322 -18.0322 -17.7427 -17.7427 -13.2369 -13.2369 -6.9017 -6.9017 -6.6449 -6.6449 -4.4899 -4.4899 -4.3185 -4.3185 -4.2461 -4.2461 -3.7932 -3.7932 -3.2114 -3.2114 -3.0005 -3.0005 -2.3513 -2.3513 -1.9398 -1.9398 -1.2832 -1.2832 -0.1104 -0.1104 0.4023 0.4023 0.6116 0.6116 2.0056 2.0056 2.7734 2.7734 5.3407 5.3407 5.9028 5.9028 10.0737 10.0737 10.5594 10.5594 10.8854 10.8854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1858-0.7891 ( 13110 PWs) bands (ev): -40.8754 -40.8754 -40.8654 -40.8654 -18.5422 -18.5422 -18.1388 -18.1388 -18.0322 -18.0322 -17.7427 -17.7427 -13.2369 -13.2369 -6.9017 -6.9017 -6.6449 -6.6449 -4.4899 -4.4899 -4.3185 -4.3185 -4.2461 -4.2461 -3.7932 -3.7932 -3.2114 -3.2114 -3.0005 -3.0005 -2.3513 -2.3513 -1.9398 -1.9398 -1.2832 -1.2832 -0.1104 -0.1104 0.4023 0.4023 0.6116 0.6116 2.0056 2.0056 2.7734 2.7734 5.3407 5.3407 5.9028 5.9028 10.0737 10.0737 10.5594 10.5594 10.8854 10.8854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1858-0.5261 ( 13114 PWs) bands (ev): -40.8769 -40.8769 -40.8669 -40.8669 -18.6103 -18.6103 -18.1673 -18.1673 -18.0414 -18.0414 -17.7810 -17.7810 -13.3062 -13.3062 -6.7962 -6.7962 -6.6971 -6.6971 -4.4320 -4.4320 -4.2399 -4.2399 -4.2223 -4.2223 -3.8849 -3.8849 -3.0661 -3.0661 -2.8124 -2.8124 -2.0788 -2.0788 -1.6201 -1.6201 -1.0630 -1.0630 -0.1170 -0.1170 0.3270 0.3270 0.6823 0.6823 2.1678 2.1678 2.7571 2.7571 5.6322 5.6322 6.0265 6.0265 9.1851 9.1851 10.4855 10.4855 10.5801 10.5801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1858-0.2630 ( 13085 PWs) bands (ev): -40.8788 -40.8788 -40.8687 -40.8687 -18.6903 -18.6903 -18.2024 -18.2024 -18.0553 -18.0553 -17.8287 -17.8287 -13.3886 -13.3886 -6.7966 -6.7966 -6.6083 -6.6083 -4.6519 -4.6519 -4.4698 -4.4698 -4.2167 -4.2167 -3.1468 -3.1468 -2.9651 -2.9651 -2.6256 -2.6256 -1.6836 -1.6836 -1.1827 -1.1827 -0.7867 -0.7867 -0.1467 -0.1467 0.3357 0.3357 0.6508 0.6508 2.3968 2.3968 2.7409 2.7409 5.9708 5.9708 6.1148 6.1148 8.0240 8.0240 10.3968 10.3968 10.5571 10.5571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1506 0.0823 ( 13098 PWs) bands (ev): -40.8796 -40.8796 -40.8696 -40.8696 -18.6982 -18.6982 -18.2283 -18.2283 -18.1289 -18.1289 -17.8036 -17.8036 -13.3990 -13.3990 -6.9319 -6.9319 -6.7890 -6.7890 -4.5759 -4.5759 -4.0886 -4.0886 -3.6707 -3.6707 -3.5032 -3.5032 -2.8637 -2.8637 -2.6763 -2.6763 -1.5142 -1.5142 -1.0256 -1.0256 -0.6263 -0.6263 -0.1695 -0.1695 0.1497 0.1497 0.7777 0.7777 2.5694 2.5694 2.6290 2.6290 5.7581 5.7581 6.3347 6.3347 7.9583 7.9583 9.2868 9.2868 10.5517 10.5517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1506 0.3453 ( 13099 PWs) bands (ev): -40.8788 -40.8788 -40.8687 -40.8687 -18.6711 -18.6711 -18.2109 -18.2109 -18.1014 -18.1014 -17.7967 -17.7967 -13.3716 -13.3716 -6.8736 -6.8736 -6.7592 -6.7592 -4.5455 -4.5455 -4.1083 -4.1083 -4.0468 -4.0468 -3.2873 -3.2873 -3.0177 -3.0177 -2.8226 -2.8226 -1.6896 -1.6896 -1.1722 -1.1722 -0.8082 -0.8082 -0.1636 -0.1636 0.2268 0.2268 0.7392 0.7392 2.4026 2.4026 2.6678 2.6678 5.9280 5.9280 6.1239 6.1239 8.4129 8.4129 9.5668 9.5668 10.4947 10.4947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1506 0.6084 ( 13102 PWs) bands (ev): -40.8769 -40.8769 -40.8669 -40.8669 -18.6090 -18.6090 -18.1725 -18.1725 -18.0341 -18.0341 -17.7846 -17.7846 -13.3081 -13.3081 -6.7363 -6.7363 -6.6893 -6.6893 -4.4827 -4.4827 -4.4536 -4.4536 -4.1555 -4.1555 -3.9427 -3.9427 -2.9634 -2.9634 -2.6817 -2.6817 -2.0650 -2.0650 -1.5588 -1.5588 -1.1530 -1.1530 -0.1328 -0.1328 0.3718 0.3718 0.6590 0.6590 2.0832 2.0832 2.7072 2.7072 5.6412 5.6412 6.2098 6.2098 9.3455 9.3455 10.1945 10.1945 10.5174 10.5174 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1506 0.8714 ( 13116 PWs) bands (ev): -40.8754 -40.8754 -40.8654 -40.8654 -18.5582 -18.5582 -18.1422 -18.1422 -17.9726 -17.9726 -17.7807 -17.7807 -13.2549 -13.2549 -6.6463 -6.6463 -6.6016 -6.6016 -4.7063 -4.7063 -4.4649 -4.4649 -4.4402 -4.4402 -4.1978 -4.1978 -2.9409 -2.9409 -2.5194 -2.5194 -2.3450 -2.3450 -1.8777 -1.8777 -1.3968 -1.3968 -0.0982 -0.0982 0.4348 0.4348 0.6362 0.6362 1.8532 1.8532 2.7226 2.7226 5.3408 5.3408 6.2559 6.2559 10.0207 10.0207 10.5349 10.5349 11.0667 11.0667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1105 0.0411 ( 13076 PWs) bands (ev): -40.8796 -40.8796 -40.8696 -40.8696 -18.6948 -18.6948 -18.2317 -18.2317 -18.1044 -18.1044 -17.8313 -17.8313 -13.4070 -13.4070 -6.7972 -6.7972 -6.7173 -6.7173 -4.4791 -4.4791 -4.3939 -4.3939 -4.1099 -4.1099 -3.1423 -3.1423 -2.8960 -2.8960 -2.6791 -2.6791 -1.4711 -1.4711 -1.0043 -1.0043 -0.5790 -0.5790 -0.3026 -0.3026 0.3591 0.3591 0.6233 0.6233 2.4576 2.4576 2.8920 2.8920 5.8331 5.8331 6.3119 6.3119 8.1691 8.1691 9.3488 9.3488 10.0677 10.0677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1105 0.3042 ( 13105 PWs) bands (ev): -40.8787 -40.8787 -40.8688 -40.8688 -18.6579 -18.6579 -18.2154 -18.2154 -18.1078 -18.1078 -17.8030 -17.8030 -13.3685 -13.3685 -6.8778 -6.8778 -6.7415 -6.7415 -4.4711 -4.4711 -4.1912 -4.1912 -3.8820 -3.8820 -3.3429 -3.3429 -3.0559 -3.0559 -2.9522 -2.9522 -1.6710 -1.6710 -1.2413 -1.2413 -0.7376 -0.7376 -0.2210 -0.2210 0.3084 0.3084 0.6626 0.6626 2.4259 2.4259 2.7792 2.7792 5.8725 5.8725 6.1006 6.1006 8.6963 8.6963 9.6107 9.6107 10.4483 10.4483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1105 0.5672 ( 13115 PWs) bands (ev): -40.8769 -40.8769 -40.8669 -40.8669 -18.5861 -18.5861 -18.1785 -18.1785 -18.0709 -18.0709 -17.7692 -17.7692 -13.2948 -13.2948 -6.9064 -6.9064 -6.6803 -6.6803 -4.4582 -4.4582 -4.2217 -4.2217 -3.9162 -3.9162 -3.7159 -3.7159 -3.2901 -3.2901 -2.9526 -2.9526 -2.0543 -2.0543 -1.6436 -1.6436 -1.0761 -1.0761 -0.1126 -0.1126 0.3527 0.3527 0.6478 0.6478 2.1603 2.1603 2.6895 2.6895 5.6309 5.6309 6.0164 6.0164 9.4984 9.4984 10.2942 10.2942 10.5501 10.5501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1105 0.8303 ( 13118 PWs) bands (ev): -40.8753 -40.8753 -40.8655 -40.8655 -18.5339 -18.5339 -18.1488 -18.1488 -18.0190 -18.0190 -17.7563 -17.7563 -13.2405 -13.2405 -6.8393 -6.8393 -6.6172 -6.6172 -4.5127 -4.5127 -4.3698 -4.3698 -4.2429 -4.2429 -4.1019 -4.1019 -3.0055 -3.0055 -2.8959 -2.8959 -2.3159 -2.3159 -1.9374 -1.9374 -1.3145 -1.3145 -0.0635 -0.0635 0.4491 0.4491 0.5917 0.5917 1.9119 1.9119 2.6841 2.6841 5.3325 5.3325 6.0310 6.0310 9.9492 9.9492 10.4625 10.4625 11.2373 11.2373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1105-0.7480 ( 13097 PWs) bands (ev): -40.8753 -40.8753 -40.8655 -40.8655 -18.5427 -18.5427 -18.1493 -18.1493 -17.9862 -17.9862 -17.7791 -17.7791 -13.2495 -13.2495 -6.6940 -6.6940 -6.6079 -6.6079 -4.5501 -4.5501 -4.4757 -4.4757 -4.3499 -4.3499 -4.2223 -4.2223 -3.0412 -3.0412 -2.6971 -2.6971 -2.2979 -2.2979 -1.8990 -1.8990 -1.3040 -1.3040 -0.1121 -0.1121 0.4664 0.4664 0.6020 0.6020 1.8564 1.8564 2.7803 2.7803 5.3279 5.3279 6.1027 6.1027 10.2618 10.2618 10.4325 10.4325 11.1383 11.1383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1105-0.4849 ( 13105 PWs) bands (ev): -40.8769 -40.8769 -40.8670 -40.8670 -18.6044 -18.6044 -18.1793 -18.1793 -18.0022 -18.0022 -17.8173 -17.8173 -13.3147 -13.3147 -6.6682 -6.6682 -6.5563 -6.5563 -4.7844 -4.7844 -4.3670 -4.3670 -4.2333 -4.2333 -3.9184 -3.9184 -3.0822 -3.0822 -2.6283 -2.6283 -2.0201 -2.0201 -1.5585 -1.5585 -1.0610 -1.0610 -0.2166 -0.2166 0.4842 0.4842 0.5828 0.5828 2.0121 2.0121 2.9046 2.9046 5.6263 5.6263 6.1973 6.1973 9.6998 9.6998 10.3059 10.3059 10.4155 10.4155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1105-0.2219 ( 13073 PWs) bands (ev): -40.8787 -40.8787 -40.8688 -40.8688 -18.6713 -18.6713 -18.2159 -18.2159 -18.0583 -18.0583 -17.8373 -17.8373 -13.3840 -13.3840 -6.7429 -6.7429 -6.5823 -6.5823 -4.7465 -4.7465 -4.3946 -4.3946 -4.1628 -4.1628 -3.2487 -3.2487 -3.0492 -3.0492 -2.6706 -2.6706 -1.6431 -1.6431 -1.1338 -1.1338 -0.7460 -0.7460 -0.2986 -0.2986 0.4581 0.4581 0.5704 0.5704 2.2665 2.2665 2.9545 2.9545 6.0539 6.0539 6.0774 6.0774 8.6324 8.6324 9.6834 9.6834 10.2176 10.2176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6727 0.1646 ( 13100 PWs) bands (ev): -40.8795 -40.8795 -40.8697 -40.8697 -18.6908 -18.6908 -18.2417 -18.2417 -18.0638 -18.0638 -17.8694 -17.8694 -13.4149 -13.4149 -6.7304 -6.7304 -6.5246 -6.5246 -4.8842 -4.8842 -4.3151 -4.3151 -4.1388 -4.1388 -3.2248 -3.2248 -2.9141 -2.9141 -2.6024 -2.6024 -1.4425 -1.4425 -0.9674 -0.9674 -0.5365 -0.5365 -0.3755 -0.3755 0.4813 0.4813 0.5466 0.5466 2.3517 2.3517 3.1088 3.1088 5.8983 5.8983 6.2947 6.2947 8.6025 8.6025 8.9853 8.9853 9.9590 9.9590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6727 0.4276 ( 13102 PWs) bands (ev): -40.8787 -40.8787 -40.8688 -40.8688 -18.6578 -18.6578 -18.2251 -18.2251 -18.0574 -18.0574 -17.8466 -17.8466 -13.3808 -13.3808 -6.7028 -6.7028 -6.6145 -6.6145 -4.7068 -4.7068 -4.3186 -4.3186 -4.1570 -4.1570 -3.2246 -3.2246 -3.1910 -3.1910 -2.7350 -2.7350 -1.6278 -1.6278 -1.1924 -1.1924 -0.6868 -0.6868 -0.3267 -0.3267 0.4813 0.4813 0.5437 0.5437 2.2974 2.2974 3.0375 3.0375 5.9925 5.9925 6.0611 6.0611 9.2358 9.2358 9.4013 9.4013 10.0076 10.0076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6727 0.6907 ( 13103 PWs) bands (ev): -40.8768 -40.8768 -40.8670 -40.8670 -18.5810 -18.5810 -18.1876 -18.1876 -18.0432 -18.0432 -17.7958 -17.7958 -13.3016 -13.3016 -6.7854 -6.7854 -6.6373 -6.6373 -4.3589 -4.3589 -4.3389 -4.3389 -4.1417 -4.1417 -3.9288 -3.9288 -3.1134 -3.1134 -2.9476 -2.9476 -2.0073 -2.0073 -1.6460 -1.6460 -1.0060 -1.0060 -0.2007 -0.2007 0.4927 0.4927 0.5316 0.5316 2.1218 2.1218 2.8699 2.8699 5.6212 5.6212 6.0010 6.0010 10.0516 10.0516 10.3238 10.3238 10.4712 10.4712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6727 0.9537 ( 13131 PWs) bands (ev): -40.8753 -40.8753 -40.8655 -40.8655 -18.5164 -18.5164 -18.1572 -18.1572 -18.0326 -18.0326 -17.7555 -17.7555 -13.2351 -13.2351 -6.9062 -6.9062 -6.5806 -6.5806 -4.4383 -4.4383 -4.3733 -4.3733 -4.3139 -4.3139 -3.7910 -3.7910 -3.2051 -3.2051 -3.0437 -3.0437 -2.2776 -2.2776 -1.9867 -1.9867 -1.2441 -1.2441 -0.0785 -0.0785 0.5069 0.5069 0.5175 0.5175 1.9596 1.9596 2.7252 2.7252 5.3196 5.3196 5.8790 5.8790 10.0412 10.0412 10.5783 10.5783 11.1948 11.1948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.8485 ev ! total energy = -209.28184685 Ry Harris-Foulkes estimate = -209.28184685 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -112.06654422 Ry hartree contribution = 73.72373192 Ry xc contribution = -55.75192482 Ry ewald contribution = -115.18710972 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file LixCOx2.save init_run : 7.61s CPU 8.11s WALL ( 1 calls) electrons : 274.86s CPU 281.27s WALL ( 1 calls) Called by init_run: wfcinit : 7.19s CPU 7.46s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 237.33s CPU 242.94s WALL ( 16 calls) sum_band : 36.90s CPU 37.15s WALL ( 16 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.11s CPU 0.12s WALL ( 17 calls) newd : 0.38s CPU 0.39s WALL ( 17 calls) mix_rho : 0.12s CPU 0.11s WALL ( 16 calls) Called by c_bands: init_us_2 : 1.02s CPU 1.03s WALL ( 1914 calls) cegterg : 230.58s CPU 232.04s WALL ( 928 calls) Called by sum_band: sum_band:bec : 0.85s CPU 0.82s WALL ( 928 calls) addusdens : 0.34s CPU 0.36s WALL ( 16 calls) Called by *egterg: h_psi : 181.24s CPU 182.48s WALL ( 3793 calls) s_psi : 5.06s CPU 5.04s WALL ( 3793 calls) g_psi : 0.46s CPU 0.41s WALL ( 2807 calls) cdiaghg : 23.86s CPU 24.07s WALL ( 3735 calls) cegterg:over : 7.52s CPU 7.62s WALL ( 2807 calls) cegterg:upda : 7.72s CPU 7.65s WALL ( 2807 calls) cegterg:last : 2.20s CPU 2.32s WALL ( 928 calls) cdiaghg:chol : 1.54s CPU 1.45s WALL ( 3735 calls) cdiaghg:inve : 0.94s CPU 0.88s WALL ( 3735 calls) cdiaghg:para : 1.47s CPU 1.46s WALL ( 7470 calls) Called by h_psi: h_psi:vloc : 168.50s CPU 169.81s WALL ( 3793 calls) h_psi:vnl : 11.99s CPU 11.98s WALL ( 3793 calls) add_vuspsi : 5.06s CPU 5.16s WALL ( 3793 calls) General routines calbec : 9.21s CPU 9.13s WALL ( 4721 calls) fft : 0.17s CPU 0.17s WALL ( 319 calls) fftw : 189.92s CPU 191.33s WALL ( 673196 calls) Parallel routines fft_scatter : 51.90s CPU 52.40s WALL ( 673515 calls) PWSCF : 4m49.44s CPU 5m 5.04s WALL This run was terminated on: 16:22:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=