Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8:44:47 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 83 83 23 3774 3774 553 Max 84 84 24 3781 3781 555 Sum 6037 6037 1685 271997 271997 39861 bravais-lattice index = 14 lattice parameter (alat) = 13.5855 a.u. unit-cell volume = 1926.6213 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 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)= 13.585534 celldm(2)= 1.000000 celldm(3)= 1.035727 celldm(4)= 0.473922 celldm(5)= 0.473922 celldm(6)= -0.000984 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.000984 1.000000 0.000000 ) a(3) = ( 0.490853 0.491336 0.768363 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000984 -0.639459 ) b(2) = ( 0.000000 1.000000 -0.639459 ) b(3) = ( 0.000000 0.000000 1.301468 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Cl 7.00 35.45300 Cl( 1.00) Li 3.00 6.94100 Li( 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3253671), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6507341), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500001 -0.1598647), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500001 0.1655024), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500001 -0.8105988), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500001 -0.4852318), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000002 0.3197294), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000002 0.6450965), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000002 -0.3310047), wk = 0.0156250 k( 11) = ( 0.2500000 0.0002459 -0.1598647), wk = 0.0312500 k( 12) = ( 0.2500000 0.0002459 0.1655024), wk = 0.0312500 k( 13) = ( 0.2500000 0.0002459 -0.8105988), wk = 0.0312500 k( 14) = ( 0.2500000 0.0002459 -0.4852318), wk = 0.0312500 k( 15) = ( 0.2500000 0.2502460 -0.3197294), wk = 0.0312500 k( 16) = ( 0.2500000 0.2502460 0.0056377), wk = 0.0312500 k( 17) = ( 0.2500000 0.2502460 -0.9704635), wk = 0.0312500 k( 18) = ( 0.2500000 0.2502460 -0.6450965), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4997543 0.1598647), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4997543 0.4852318), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4997543 -0.4908694), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4997543 -0.1655024), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2497542 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2497542 0.3253671), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2497542 -0.6507341), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2497542 -0.3253671), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0004918 0.3197294), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0004918 0.6450965), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0004918 -0.3310047), wk = 0.0156250 k( 30) = ( -0.5000000 0.2495083 0.1598647), wk = 0.0312500 k( 31) = ( -0.5000000 0.2495083 0.4852318), wk = 0.0312500 k( 32) = ( -0.5000000 0.2495083 -0.4908694), wk = 0.0312500 k( 33) = ( -0.5000000 0.2495083 -0.1655024), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5004920 0.6394588), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5004920 0.9648258), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5004920 -0.0112754), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 271997 G-vectors FFT dimensions: ( 90, 90, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.70 Mb ( 962, 116) NL pseudopotentials 2.91 Mb ( 481, 396) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3780) G-vector shells 0.03 Mb ( 3681) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.81 Mb ( 962, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.40 Mb ( 396, 2, 116) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 95.97868, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 20.0 secs per-process dynamical memory: 123.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 70.3 secs total energy = -676.96131605 Ry Harris-Foulkes estimate = -680.59255042 Ry estimated scf accuracy < 4.28226725 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-03, avg # of iterations = 4.0 total cpu time spent up to now is 132.0 secs total energy = -672.75002976 Ry Harris-Foulkes estimate = -691.66781038 Ry estimated scf accuracy < 83.07184787 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-03, avg # of iterations = 3.1 total cpu time spent up to now is 186.5 secs total energy = -679.97078705 Ry Harris-Foulkes estimate = -680.09959525 Ry estimated scf accuracy < 0.53876905 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-04, avg # of iterations = 3.8 total cpu time spent up to now is 229.1 secs total energy = -679.95178236 Ry Harris-Foulkes estimate = -680.02244057 Ry estimated scf accuracy < 1.40606522 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-04, avg # of iterations = 1.1 total cpu time spent up to now is 266.9 secs total energy = -679.91509431 Ry Harris-Foulkes estimate = -680.09056017 Ry estimated scf accuracy < 7.31110802 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-04, avg # of iterations = 1.0 total cpu time spent up to now is 305.3 secs total energy = -679.96563514 Ry Harris-Foulkes estimate = -679.99789857 Ry estimated scf accuracy < 0.58658093 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-04, avg # of iterations = 1.0 total cpu time spent up to now is 341.9 secs total energy = -679.96275349 Ry Harris-Foulkes estimate = -679.98466282 Ry estimated scf accuracy < 0.19743946 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 1.1 total cpu time spent up to now is 380.0 secs total energy = -679.96477282 Ry Harris-Foulkes estimate = -679.97053607 Ry estimated scf accuracy < 0.10229743 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 1.3 total cpu time spent up to now is 418.3 secs total energy = -679.96574556 Ry Harris-Foulkes estimate = -679.96825705 Ry estimated scf accuracy < 0.02586802 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-05, avg # of iterations = 4.4 total cpu time spent up to now is 462.5 secs total energy = -679.96641798 Ry Harris-Foulkes estimate = -679.96778290 Ry estimated scf accuracy < 0.00957863 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-06, avg # of iterations = 3.0 total cpu time spent up to now is 503.2 secs total energy = -679.96673775 Ry Harris-Foulkes estimate = -679.96793933 Ry estimated scf accuracy < 0.01115849 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-06, avg # of iterations = 1.0 total cpu time spent up to now is 541.2 secs total energy = -679.96718416 Ry Harris-Foulkes estimate = -679.96755849 Ry estimated scf accuracy < 0.00503419 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-06, avg # of iterations = 1.0 total cpu time spent up to now is 578.6 secs total energy = -679.96733422 Ry Harris-Foulkes estimate = -679.96743208 Ry estimated scf accuracy < 0.00122739 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 3.4 total cpu time spent up to now is 619.9 secs total energy = -679.96736341 Ry Harris-Foulkes estimate = -679.96739170 Ry estimated scf accuracy < 0.00018997 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 2.0 total cpu time spent up to now is 659.4 secs total energy = -679.96727931 Ry Harris-Foulkes estimate = -679.96747549 Ry estimated scf accuracy < 0.02428950 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 1.0 total cpu time spent up to now is 696.3 secs total energy = -679.96738001 Ry Harris-Foulkes estimate = -679.96738487 Ry estimated scf accuracy < 0.00021187 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 1.0 total cpu time spent up to now is 734.3 secs total energy = -679.96737998 Ry Harris-Foulkes estimate = -679.96738571 Ry estimated scf accuracy < 0.00011442 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 1.0 total cpu time spent up to now is 771.0 secs total energy = -679.96738159 Ry Harris-Foulkes estimate = -679.96738439 Ry estimated scf accuracy < 0.00010135 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 1.0 total cpu time spent up to now is 809.0 secs total energy = -679.96738206 Ry Harris-Foulkes estimate = -679.96738463 Ry estimated scf accuracy < 0.00002124 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 1.0 total cpu time spent up to now is 846.1 secs total energy = -679.96738317 Ry Harris-Foulkes estimate = -679.96738346 Ry estimated scf accuracy < 0.00001116 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 1.0 total cpu time spent up to now is 883.6 secs total energy = -679.96738326 Ry Harris-Foulkes estimate = -679.96738333 Ry estimated scf accuracy < 0.00000036 Ry iteration # 22 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-10, avg # of iterations = 2.0 total cpu time spent up to now is 922.4 secs total energy = -679.96738320 Ry Harris-Foulkes estimate = -679.96738342 Ry estimated scf accuracy < 0.00000336 Ry iteration # 23 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-10, avg # of iterations = 2.0 total cpu time spent up to now is 963.3 secs total energy = -679.96738329 Ry Harris-Foulkes estimate = -679.96738334 Ry estimated scf accuracy < 0.00000053 Ry iteration # 24 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-10, avg # of iterations = 1.0 total cpu time spent up to now is 999.8 secs total energy = -679.96738331 Ry Harris-Foulkes estimate = -679.96738332 Ry estimated scf accuracy < 0.00000005 Ry iteration # 25 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-11, avg # of iterations = 1.4 total cpu time spent up to now is 1037.8 secs total energy = -679.96738331 Ry Harris-Foulkes estimate = -679.96738332 Ry estimated scf accuracy < 0.00000081 Ry iteration # 26 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1075.1 secs total energy = -679.96738332 Ry Harris-Foulkes estimate = -679.96738332 Ry estimated scf accuracy < 0.00000007 Ry iteration # 27 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1113.3 secs total energy = -679.96738331 Ry Harris-Foulkes estimate = -679.96738332 Ry estimated scf accuracy < 0.00000008 Ry iteration # 28 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1149.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 33935 PWs) bands (ev): -66.4062 -66.4062 -66.4059 -66.4059 -41.4954 -41.4954 -41.4952 -41.4952 -41.2782 -41.2782 -41.2776 -41.2776 -38.4608 -38.4608 -38.4591 -38.4591 -37.5060 -37.5060 -37.5043 -37.5043 -37.4756 -37.4756 -37.4724 -37.4724 -11.8655 -11.8655 -11.6098 -11.6098 -11.5643 -11.5643 -11.5355 -11.5355 -10.5820 -10.5820 -10.5113 -10.5113 -10.5039 -10.5039 -10.4081 -10.4081 -1.5966 -1.5966 -1.4685 -1.4685 -1.0017 -1.0017 -0.7499 -0.7499 -0.7337 -0.7337 -0.7300 -0.7300 -0.6881 -0.6881 -0.1546 -0.1546 -0.0809 -0.0809 0.2926 0.2926 0.4160 0.4160 0.5591 0.5591 0.6302 0.6302 0.7454 0.7454 1.0458 1.0458 1.1437 1.1437 1.2829 1.2829 1.6162 1.6162 1.6377 1.6377 1.7248 1.7248 1.8995 1.8995 1.9507 1.9507 2.0066 2.0066 2.1247 2.1247 4.2884 4.2884 4.6179 4.6179 4.6911 4.6911 4.8220 4.8220 4.8804 4.8804 4.9128 4.9128 5.3338 5.3338 5.5532 5.5532 6.1120 6.1120 6.1657 6.1657 7.5819 7.5819 7.9057 7.9057 8.9780 8.9780 9.1914 9.1914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8100 0.8100 0.0553 0.0553 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3254 ( 33953 PWs) bands (ev): -66.4061 -66.4061 -66.4059 -66.4059 -41.4954 -41.4954 -41.4952 -41.4952 -41.2782 -41.2782 -41.2777 -41.2777 -38.4606 -38.4606 -38.4594 -38.4594 -37.5058 -37.5058 -37.5045 -37.5045 -37.4752 -37.4752 -37.4729 -37.4729 -11.8205 -11.8205 -11.6161 -11.6161 -11.5977 -11.5977 -11.5348 -11.5348 -10.5663 -10.5663 -10.5107 -10.5107 -10.5075 -10.5075 -10.4438 -10.4438 -1.4624 -1.4624 -1.2963 -1.2963 -0.9418 -0.9418 -0.6158 -0.6158 -0.6018 -0.6018 -0.5655 -0.5655 -0.5425 -0.5425 -0.2644 -0.2644 -0.0779 -0.0779 0.1323 0.1323 0.2437 0.2437 0.3745 0.3745 0.5990 0.5990 0.6945 0.6945 1.0614 1.0614 1.1771 1.1771 1.3359 1.3359 1.4066 1.4066 1.4101 1.4101 1.6159 1.6159 1.7512 1.7512 1.8726 1.8726 1.8780 1.8780 1.9377 1.9377 4.4299 4.4299 4.6584 4.6584 4.7387 4.7387 4.7898 4.7898 4.8489 4.8489 4.8880 4.8880 5.2455 5.2455 5.4041 5.4041 6.1119 6.1119 6.1506 6.1506 8.1348 8.1348 8.3609 8.3609 9.5566 9.5566 9.6831 9.6831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9785 0.9785 0.3718 0.3718 0.0324 0.0324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6507 ( 33956 PWs) bands (ev): -66.4060 -66.4060 -66.4060 -66.4060 -41.4953 -41.4953 -41.4953 -41.4953 -41.2779 -41.2779 -41.2779 -41.2779 -38.4600 -38.4600 -38.4600 -38.4600 -37.5051 -37.5051 -37.5051 -37.5051 -37.4740 -37.4740 -37.4740 -37.4740 -11.7171 -11.7171 -11.7171 -11.7171 -11.5643 -11.5643 -11.5643 -11.5643 -10.5234 -10.5234 -10.5234 -10.5234 -10.5022 -10.5022 -10.5022 -10.5022 -1.2255 -1.2255 -1.2255 -1.2255 -0.6627 -0.6627 -0.6627 -0.6627 -0.3220 -0.3220 -0.3220 -0.3220 -0.2431 -0.2431 -0.2431 -0.2431 -0.1756 -0.1756 -0.1756 -0.1756 0.0139 0.0139 0.0139 0.0139 0.6075 0.6075 0.6075 0.6075 1.0947 1.0947 1.0947 1.0947 1.2404 1.2404 1.2404 1.2404 1.4208 1.4208 1.4208 1.4208 1.5780 1.5780 1.5780 1.5780 1.8860 1.8860 1.8860 1.8860 4.6755 4.6755 4.6756 4.6756 4.7273 4.7273 4.7273 4.7273 4.8490 4.8490 4.8490 4.8490 5.1807 5.1807 5.1807 5.1807 6.1235 6.1235 6.1235 6.1235 9.0563 9.0563 9.0563 9.0563 10.4898 10.4898 10.4898 10.4898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 0.3708 0.3708 0.3708 0.3708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.1599 ( 34007 PWs) bands (ev): -66.4062 -66.4062 -66.4059 -66.4059 -41.4954 -41.4954 -41.4953 -41.4953 -41.2783 -41.2783 -41.2776 -41.2776 -38.4606 -38.4606 -38.4594 -38.4594 -37.5058 -37.5058 -37.5046 -37.5046 -37.4752 -37.4752 -37.4729 -37.4729 -11.8173 -11.8173 -11.6053 -11.6053 -11.5977 -11.5977 -11.5417 -11.5417 -10.5871 -10.5871 -10.5417 -10.5417 -10.4929 -10.4929 -10.4164 -10.4164 -1.4673 -1.4673 -1.2660 -1.2660 -0.9754 -0.9754 -0.6565 -0.6565 -0.6177 -0.6177 -0.5690 -0.5690 -0.5310 -0.5310 -0.2133 -0.2133 -0.0285 -0.0285 0.1965 0.1965 0.2669 0.2669 0.4459 0.4459 0.6014 0.6014 0.6434 0.6434 0.9810 0.9810 1.1006 1.1006 1.2232 1.2232 1.3497 1.3497 1.5197 1.5197 1.5750 1.5750 1.7144 1.7144 1.8037 1.8037 1.9875 1.9875 2.0716 2.0716 4.4183 4.4183 4.6769 4.6769 4.7464 4.7464 4.8264 4.8264 4.8436 4.8436 4.8731 4.8731 5.3093 5.3093 5.4805 5.4805 6.0172 6.0172 6.0748 6.0748 8.1189 8.1189 8.3529 8.3529 9.3356 9.3356 9.4908 9.4908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.7556 0.7556 0.4670 0.4670 0.0908 0.0908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1655 ( 33994 PWs) bands (ev): -66.4062 -66.4062 -66.4059 -66.4059 -41.4954 -41.4954 -41.4952 -41.4952 -41.2782 -41.2782 -41.2777 -41.2777 -38.4609 -38.4609 -38.4591 -38.4591 -37.5061 -37.5061 -37.5043 -37.5043 -37.4756 -37.4756 -37.4724 -37.4724 -11.8444 -11.8444 -11.6123 -11.6123 -11.5740 -11.5740 -11.5271 -11.5271 -10.5871 -10.5871 -10.5306 -10.5306 -10.5028 -10.5028 -10.4198 -10.4198 -1.4760 -1.4760 -1.3243 -1.3243 -0.9358 -0.9358 -0.7122 -0.7122 -0.6415 -0.6415 -0.5853 -0.5853 -0.5469 -0.5469 -0.1856 -0.1856 -0.0923 -0.0923 0.2184 0.2184 0.3416 0.3416 0.5666 0.5666 0.6128 0.6128 0.6427 0.6427 0.9562 0.9562 1.0705 1.0705 1.2909 1.2909 1.3993 1.3993 1.4873 1.4873 1.6101 1.6101 1.7809 1.7809 1.8271 1.8271 1.8910 1.8910 2.0086 2.0086 4.3073 4.3073 4.6656 4.6656 4.7212 4.7212 4.8441 4.8441 4.8860 4.8860 4.9136 4.9136 5.3074 5.3074 5.5173 5.5173 6.0270 6.0270 6.0781 6.0781 8.0889 8.0889 8.3593 8.3593 9.2120 9.2120 9.5980 9.5980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.4566 0.4566 0.0371 0.0371 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.8106 ( 33999 PWs) bands (ev): -66.4061 -66.4061 -66.4060 -66.4060 -41.4954 -41.4954 -41.4953 -41.4953 -41.2779 -41.2779 -41.2779 -41.2779 -38.4606 -38.4606 -38.4594 -38.4594 -37.5058 -37.5058 -37.5045 -37.5045 -37.4752 -37.4752 -37.4729 -37.4729 -11.7936 -11.7936 -11.6255 -11.6255 -11.5996 -11.5996 -11.5327 -11.5327 -10.5684 -10.5684 -10.5443 -10.5443 -10.4971 -10.4971 -10.4534 -10.4534 -1.3051 -1.3051 -1.1350 -1.1350 -0.8312 -0.8312 -0.6046 -0.6046 -0.4985 -0.4985 -0.3836 -0.3836 -0.3392 -0.3392 -0.2381 -0.2381 -0.1367 -0.1367 -0.0007 -0.0007 0.0951 0.0951 0.3493 0.3493 0.5874 0.5874 0.6251 0.6251 0.9386 0.9386 1.0559 1.0559 1.1442 1.1442 1.2728 1.2728 1.4694 1.4694 1.5444 1.5444 1.5654 1.5654 1.6587 1.6587 1.7745 1.7745 1.8811 1.8811 4.4511 4.4511 4.7172 4.7172 4.7617 4.7617 4.8089 4.8089 4.8538 4.8538 4.8909 4.8909 5.2050 5.2050 5.3601 5.3601 6.0288 6.0288 6.0655 6.0655 8.9238 8.9238 9.1226 9.1226 9.6921 9.6921 10.2365 10.2365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9972 0.9972 0.9178 0.9178 0.2925 0.2925 0.0263 0.0263 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.4852 ( 34017 PWs) bands (ev): -66.4061 -66.4061 -66.4061 -66.4061 -41.4953 -41.4953 -41.4953 -41.4953 -41.2782 -41.2782 -41.2777 -41.2777 -38.4600 -38.4600 -38.4600 -38.4600 -37.5052 -37.5052 -37.5051 -37.5051 -37.4741 -37.4741 -37.4741 -37.4741 -11.7241 -11.7241 -11.6987 -11.6987 -11.5679 -11.5679 -11.5651 -11.5651 -10.5667 -10.5667 -10.5544 -10.5544 -10.4920 -10.4920 -10.4480 -10.4480 -1.2533 -1.2533 -1.1634 -1.1634 -0.7784 -0.7784 -0.5438 -0.5438 -0.4425 -0.4425 -0.3749 -0.3749 -0.2953 -0.2953 -0.2457 -0.2457 -0.1286 -0.1286 -0.0255 -0.0255 0.0506 0.0506 0.1248 0.1248 0.5639 0.5639 0.6379 0.6379 0.9967 0.9967 1.0456 1.0456 1.0854 1.0854 1.3161 1.3161 1.3851 1.3851 1.4620 1.4620 1.5607 1.5607 1.6542 1.6542 1.8773 1.8773 1.9377 1.9377 4.6599 4.6599 4.6690 4.6690 4.7460 4.7460 4.7773 4.7773 4.8307 4.8307 4.8411 4.8411 5.2675 5.2675 5.2684 5.2684 6.0167 6.0167 6.0638 6.0638 8.9676 8.9676 9.1003 9.1003 9.8179 9.8179 9.9955 9.9955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9913 0.9913 0.6934 0.6934 0.5116 0.5116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3197 ( 34022 PWs) bands (ev): -66.4061 -66.4061 -66.4061 -66.4061 -41.4953 -41.4953 -41.4953 -41.4953 -41.2783 -41.2783 -41.2776 -41.2776 -38.4600 -38.4600 -38.4600 -38.4600 -37.5052 -37.5052 -37.5051 -37.5051 -37.4741 -37.4741 -37.4741 -37.4741 -11.7136 -11.7136 -11.6983 -11.6983 -11.5713 -11.5713 -11.5659 -11.5659 -10.5880 -10.5880 -10.5745 -10.5745 -10.4768 -10.4768 -10.4314 -10.4314 -1.2208 -1.2208 -1.1879 -1.1879 -0.7425 -0.7425 -0.6996 -0.6996 -0.4799 -0.4799 -0.3524 -0.3524 -0.2237 -0.2237 -0.2193 -0.2193 -0.0340 -0.0340 -0.0271 -0.0271 0.1905 0.1905 0.2695 0.2695 0.4823 0.4823 0.4927 0.4927 0.8409 0.8409 0.9481 0.9481 1.1327 1.1327 1.2667 1.2667 1.3157 1.3157 1.4488 1.4488 1.6268 1.6268 1.6588 1.6588 1.9679 1.9679 2.0387 2.0387 4.6534 4.6534 4.6539 4.6539 4.7803 4.7803 4.7842 4.7842 4.8277 4.8277 4.8344 4.8344 5.3522 5.3522 5.3544 5.3544 5.9245 5.9245 6.0024 6.0024 9.0302 9.0302 9.1701 9.1701 9.3342 9.3342 9.3473 9.3473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9892 0.9892 0.9857 0.9857 0.7376 0.7376 0.6315 0.6315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.6451 ( 34025 PWs) bands (ev): -66.4062 -66.4062 -66.4059 -66.4059 -41.4954 -41.4954 -41.4953 -41.4953 -41.2782 -41.2782 -41.2777 -41.2777 -38.4606 -38.4606 -38.4594 -38.4594 -37.5058 -37.5058 -37.5045 -37.5045 -37.4752 -37.4752 -37.4729 -37.4729 -11.7899 -11.7899 -11.6164 -11.6164 -11.6000 -11.6000 -11.5382 -11.5382 -10.5980 -10.5980 -10.5346 -10.5346 -10.5201 -10.5201 -10.4204 -10.4204 -1.3158 -1.3158 -1.1003 -1.1003 -0.8742 -0.8742 -0.6244 -0.6244 -0.5663 -0.5663 -0.3663 -0.3663 -0.3389 -0.3389 -0.1764 -0.1764 -0.0290 -0.0290 0.1099 0.1099 0.1713 0.1713 0.3135 0.3135 0.4991 0.4991 0.6166 0.6166 0.8856 0.8856 0.9391 0.9391 1.0509 1.0509 1.2701 1.2701 1.4081 1.4081 1.4795 1.4795 1.6459 1.6459 1.7719 1.7719 1.8399 1.8399 1.9158 1.9158 4.4415 4.4415 4.7272 4.7272 4.7726 4.7726 4.8335 4.8335 4.8506 4.8506 4.8858 4.8858 5.2622 5.2622 5.4308 5.4308 5.9320 5.9320 6.0070 6.0070 8.9134 8.9134 9.1272 9.1272 9.6334 9.6334 9.8040 9.8040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9938 0.9938 0.6466 0.6466 0.3436 0.3436 0.0379 0.0379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.3310 ( 34006 PWs) bands (ev): -66.4062 -66.4062 -66.4059 -66.4059 -41.4954 -41.4954 -41.4952 -41.4952 -41.2779 -41.2779 -41.2779 -41.2779 -38.4609 -38.4609 -38.4591 -38.4591 -37.5061 -37.5061 -37.5043 -37.5043 -37.4756 -37.4756 -37.4724 -37.4724 -11.8210 -11.8210 -11.6164 -11.6164 -11.5811 -11.5811 -11.5215 -11.5215 -10.5891 -10.5891 -10.5604 -10.5604 -10.4910 -10.4910 -10.4349 -10.4349 -1.3434 -1.3434 -1.1149 -1.1149 -0.8652 -0.8652 -0.7425 -0.7425 -0.4765 -0.4765 -0.4620 -0.4620 -0.3569 -0.3569 -0.1936 -0.1936 0.0107 0.0107 0.1105 0.1105 0.1798 0.1798 0.4502 0.4502 0.5014 0.5014 0.6461 0.6461 0.8757 0.8757 1.0024 1.0024 1.0918 1.0918 1.2450 1.2450 1.3677 1.3677 1.5486 1.5486 1.6440 1.6440 1.7406 1.7406 1.7649 1.7649 1.9601 1.9601 4.3202 4.3202 4.7031 4.7031 4.7546 4.7546 4.8537 4.8537 4.8931 4.8931 4.9145 4.9145 5.2872 5.2872 5.4865 5.4865 5.9450 5.9450 6.0134 6.0134 8.9800 8.9800 9.0185 9.0185 9.1568 9.1568 9.8322 9.8322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.2941 0.2941 0.0225 0.0225 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0002-0.1599 ( 34007 PWs) bands (ev): -66.4062 -66.4062 -66.4059 -66.4059 -41.4954 -41.4954 -41.4953 -41.4953 -41.2783 -41.2783 -41.2776 -41.2776 -38.4606 -38.4606 -38.4594 -38.4594 -37.5058 -37.5058 -37.5046 -37.5046 -37.4752 -37.4752 -37.4729 -37.4729 -11.8173 -11.8173 -11.6053 -11.6053 -11.5977 -11.5977 -11.5417 -11.5417 -10.5871 -10.5871 -10.5417 -10.5417 -10.4929 -10.4929 -10.4164 -10.4164 -1.4673 -1.4673 -1.2660 -1.2660 -0.9754 -0.9754 -0.6565 -0.6565 -0.6177 -0.6177 -0.5690 -0.5690 -0.5310 -0.5310 -0.2133 -0.2133 -0.0285 -0.0285 0.1965 0.1965 0.2669 0.2669 0.4459 0.4459 0.6014 0.6014 0.6434 0.6434 0.9810 0.9810 1.1006 1.1006 1.2232 1.2232 1.3497 1.3497 1.5197 1.5197 1.5750 1.5750 1.7144 1.7144 1.8037 1.8037 1.9875 1.9875 2.0716 2.0716 4.4183 4.4183 4.6769 4.6769 4.7464 4.7464 4.8264 4.8264 4.8436 4.8436 4.8731 4.8731 5.3093 5.3093 5.4805 5.4805 6.0172 6.0172 6.0748 6.0748 8.1189 8.1189 8.3529 8.3529 9.3356 9.3356 9.4907 9.4907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.7556 0.7556 0.4670 0.4670 0.0908 0.0908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0002 0.1655 ( 33994 PWs) bands (ev): -66.4062 -66.4062 -66.4059 -66.4059 -41.4954 -41.4954 -41.4952 -41.4952 -41.2782 -41.2782 -41.2777 -41.2777 -38.4609 -38.4609 -38.4591 -38.4591 -37.5061 -37.5061 -37.5043 -37.5043 -37.4756 -37.4756 -37.4724 -37.4724 -11.8444 -11.8444 -11.6123 -11.6123 -11.5740 -11.5740 -11.5271 -11.5271 -10.5871 -10.5871 -10.5306 -10.5306 -10.5028 -10.5028 -10.4198 -10.4198 -1.4760 -1.4760 -1.3243 -1.3243 -0.9358 -0.9358 -0.7122 -0.7122 -0.6415 -0.6415 -0.5853 -0.5853 -0.5469 -0.5469 -0.1856 -0.1856 -0.0923 -0.0923 0.2184 0.2184 0.3416 0.3416 0.5666 0.5666 0.6128 0.6128 0.6427 0.6427 0.9562 0.9562 1.0705 1.0705 1.2909 1.2909 1.3993 1.3993 1.4873 1.4873 1.6102 1.6102 1.7809 1.7809 1.8271 1.8271 1.8910 1.8910 2.0086 2.0086 4.3073 4.3073 4.6656 4.6656 4.7212 4.7212 4.8441 4.8441 4.8860 4.8860 4.9136 4.9136 5.3074 5.3074 5.5173 5.5173 6.0270 6.0270 6.0781 6.0781 8.0889 8.0889 8.3593 8.3593 9.2120 9.2120 9.5981 9.5981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.4566 0.4566 0.0371 0.0371 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0002-0.8106 ( 33999 PWs) bands (ev): -66.4061 -66.4061 -66.4060 -66.4060 -41.4954 -41.4954 -41.4953 -41.4953 -41.2779 -41.2779 -41.2779 -41.2779 -38.4606 -38.4606 -38.4594 -38.4594 -37.5058 -37.5058 -37.5045 -37.5045 -37.4752 -37.4752 -37.4729 -37.4729 -11.7936 -11.7936 -11.6255 -11.6255 -11.5996 -11.5996 -11.5327 -11.5327 -10.5684 -10.5684 -10.5443 -10.5443 -10.4971 -10.4971 -10.4534 -10.4534 -1.3051 -1.3051 -1.1350 -1.1350 -0.8312 -0.8312 -0.6046 -0.6046 -0.4985 -0.4985 -0.3836 -0.3836 -0.3392 -0.3392 -0.2381 -0.2381 -0.1367 -0.1367 -0.0007 -0.0007 0.0951 0.0951 0.3493 0.3493 0.5874 0.5874 0.6251 0.6251 0.9386 0.9386 1.0559 1.0559 1.1442 1.1442 1.2728 1.2728 1.4694 1.4694 1.5443 1.5443 1.5654 1.5654 1.6587 1.6587 1.7745 1.7745 1.8811 1.8811 4.4511 4.4511 4.7172 4.7172 4.7617 4.7617 4.8089 4.8089 4.8538 4.8538 4.8909 4.8909 5.2050 5.2050 5.3601 5.3601 6.0288 6.0288 6.0654 6.0654 8.9238 8.9238 9.1226 9.1226 9.6921 9.6921 10.2371 10.2372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9972 0.9972 0.9178 0.9178 0.2925 0.2925 0.0263 0.0263 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0002-0.4852 ( 34017 PWs) bands (ev): -66.4061 -66.4061 -66.4061 -66.4061 -41.4953 -41.4953 -41.4953 -41.4953 -41.2782 -41.2782 -41.2777 -41.2777 -38.4600 -38.4600 -38.4600 -38.4600 -37.5052 -37.5052 -37.5051 -37.5051 -37.4741 -37.4741 -37.4741 -37.4741 -11.7241 -11.7241 -11.6987 -11.6987 -11.5679 -11.5679 -11.5651 -11.5651 -10.5667 -10.5667 -10.5544 -10.5544 -10.4920 -10.4920 -10.4480 -10.4480 -1.2533 -1.2533 -1.1634 -1.1634 -0.7784 -0.7784 -0.5438 -0.5438 -0.4425 -0.4425 -0.3749 -0.3749 -0.2953 -0.2953 -0.2457 -0.2457 -0.1286 -0.1286 -0.0255 -0.0255 0.0506 0.0506 0.1248 0.1248 0.5639 0.5639 0.6379 0.6379 0.9967 0.9967 1.0456 1.0456 1.0854 1.0854 1.3161 1.3161 1.3851 1.3851 1.4620 1.4620 1.5607 1.5607 1.6542 1.6542 1.8773 1.8773 1.9377 1.9377 4.6599 4.6599 4.6690 4.6690 4.7460 4.7460 4.7773 4.7773 4.8307 4.8307 4.8411 4.8411 5.2675 5.2675 5.2684 5.2684 6.0167 6.0167 6.0638 6.0638 8.9676 8.9676 9.1003 9.1003 9.8179 9.8179 9.9955 9.9955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9913 0.9913 0.6934 0.6934 0.5116 0.5116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2502-0.3197 ( 34043 PWs) bands (ev): -66.4061 -66.4061 -66.4061 -66.4061 -41.4953 -41.4953 -41.4953 -41.4953 -41.2783 -41.2783 -41.2776 -41.2776 -38.4600 -38.4600 -38.4600 -38.4600 -37.5052 -37.5052 -37.5052 -37.5052 -37.4741 -37.4741 -37.4741 -37.4741 -11.7302 -11.7302 -11.6811 -11.6811 -11.5693 -11.5693 -11.5679 -11.5679 -10.5862 -10.5862 -10.5708 -10.5708 -10.4949 -10.4949 -10.4194 -10.4194 -1.2685 -1.2685 -1.1496 -1.1496 -0.7661 -0.7661 -0.4933 -0.4933 -0.4846 -0.4846 -0.4276 -0.4276 -0.3293 -0.3293 -0.3048 -0.3048 -0.1276 -0.1276 0.0197 0.0197 0.0999 0.0999 0.3399 0.3399 0.5429 0.5429 0.6797 0.6797 0.9516 0.9516 1.0160 1.0160 1.0823 1.0823 1.1834 1.1834 1.3557 1.3557 1.4132 1.4132 1.5388 1.5388 1.6153 1.6153 1.8934 1.8934 2.1095 2.1095 4.6477 4.6477 4.6557 4.6557 4.7413 4.7413 4.8012 4.8012 4.8490 4.8490 4.8635 4.8635 5.3427 5.3427 5.3478 5.3478 5.8842 5.8842 5.9552 5.9552 8.7905 8.7905 8.9551 8.9551 9.7586 9.7586 9.7796 9.7796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9518 0.9518 0.3703 0.3703 0.1686 0.1686 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2502 0.0056 ( 33990 PWs) bands (ev): -66.4061 -66.4061 -66.4060 -66.4060 -41.4954 -41.4954 -41.4953 -41.4953 -41.2782 -41.2782 -41.2777 -41.2777 -38.4606 -38.4606 -38.4594 -38.4594 -37.5058 -37.5058 -37.5045 -37.5045 -37.4752 -37.4752 -37.4729 -37.4729 -11.8131 -11.8131 -11.6071 -11.6071 -11.5994 -11.5994 -11.5357 -11.5357 -10.5789 -10.5789 -10.5090 -10.5090 -10.5087 -10.5087 -10.4560 -10.4560 -1.3997 -1.3997 -1.1929 -1.1929 -0.9363 -0.9363 -0.6979 -0.6979 -0.5553 -0.5553 -0.5412 -0.5412 -0.4721 -0.4721 -0.2865 -0.2865 -0.0519 -0.0519 0.1370 0.1370 0.3318 0.3318 0.3590 0.3590 0.6402 0.6402 0.7112 0.7112 0.9543 0.9543 1.0544 1.0544 1.2964 1.2964 1.4239 1.4239 1.4917 1.4917 1.5915 1.5915 1.6533 1.6533 1.7025 1.7025 1.7424 1.7424 1.9604 1.9604 4.4364 4.4364 4.6589 4.6589 4.7765 4.7765 4.8226 4.8226 4.8535 4.8535 4.8906 4.8906 5.2850 5.2850 5.4655 5.4655 5.9410 5.9410 5.9959 5.9959 8.3775 8.3775 8.5477 8.5477 9.5965 9.5965 9.6812 9.6812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9918 0.9918 0.8030 0.8030 0.2964 0.2964 0.0268 0.0268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2502-0.9705 ( 33997 PWs) bands (ev): -66.4062 -66.4062 -66.4059 -66.4059 -41.4954 -41.4954 -41.4952 -41.4952 -41.2779 -41.2779 -41.2779 -41.2779 -38.4609 -38.4609 -38.4591 -38.4591 -37.5061 -37.5061 -37.5043 -37.5043 -37.4756 -37.4756 -37.4724 -37.4724 -11.8230 -11.8230 -11.6137 -11.6137 -11.5813 -11.5813 -11.5215 -11.5215 -10.5798 -10.5798 -10.5704 -10.5704 -10.4948 -10.4948 -10.4309 -10.4309 -1.3270 -1.3270 -1.1448 -1.1448 -0.8596 -0.8596 -0.7396 -0.7396 -0.4677 -0.4677 -0.4108 -0.4108 -0.3502 -0.3502 -0.3207 -0.3207 -0.1418 -0.1418 0.1785 0.1785 0.2612 0.2612 0.5153 0.5153 0.6342 0.6342 0.6683 0.6683 0.8301 0.8301 0.9509 0.9509 1.1797 1.1797 1.2649 1.2649 1.3773 1.3773 1.4580 1.4580 1.5760 1.5760 1.7003 1.7003 1.7723 1.7723 1.9735 1.9735 4.3208 4.3208 4.7052 4.7052 4.7595 4.7595 4.8616 4.8616 4.9037 4.9037 4.9191 4.9191 5.2750 5.2750 5.4832 5.4832 5.9229 5.9229 5.9414 5.9414 8.7196 8.7196 8.9776 8.9776 9.6519 9.6519 9.7095 9.7095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.1885 0.1885 0.0105 0.0105 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2502-0.6451 ( 34035 PWs) bands (ev): -66.4062 -66.4062 -66.4060 -66.4060 -41.4954 -41.4954 -41.4953 -41.4953 -41.2782 -41.2782 -41.2777 -41.2777 -38.4606 -38.4606 -38.4594 -38.4594 -37.5058 -37.5058 -37.5046 -37.5046 -37.4752 -37.4752 -37.4729 -37.4729 -11.7676 -11.7676 -11.6255 -11.6255 -11.5987 -11.5987 -11.5405 -11.5405 -10.6122 -10.6122 -10.5470 -10.5470 -10.5407 -10.5407 -10.3949 -10.3949 -1.2152 -1.2152 -1.0486 -1.0486 -0.7651 -0.7651 -0.5140 -0.5140 -0.4905 -0.4905 -0.2512 -0.2512 -0.1981 -0.1981 -0.1296 -0.1296 -0.0538 -0.0538 0.0236 0.0236 0.0683 0.0683 0.2602 0.2602 0.5128 0.5128 0.6215 0.6215 0.7154 0.7154 0.8129 0.8129 0.9810 0.9810 1.1288 1.1288 1.1801 1.1801 1.3521 1.3521 1.5745 1.5745 1.7901 1.7901 1.8498 1.8498 1.9546 1.9546 4.4457 4.4457 4.7598 4.7598 4.8065 4.8065 4.8219 4.8219 4.8576 4.8576 4.9196 4.9196 5.2038 5.2038 5.3613 5.3613 5.9057 5.9057 5.9348 5.9348 9.5340 9.5340 9.5987 9.5987 10.1427 10.1428 10.2499 10.2500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.9305 0.9305 0.8119 0.8119 0.2380 0.2380 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4998 0.1599 ( 34047 PWs) bands (ev): -66.4062 -66.4062 -66.4060 -66.4060 -41.4954 -41.4954 -41.4953 -41.4953 -41.2783 -41.2783 -41.2776 -41.2776 -38.4606 -38.4606 -38.4594 -38.4594 -37.5058 -37.5058 -37.5046 -37.5046 -37.4752 -37.4752 -37.4729 -37.4729 -11.7655 -11.7655 -11.6192 -11.6192 -11.5971 -11.5971 -11.5426 -11.5426 -10.6250 -10.6250 -10.5707 -10.5707 -10.5330 -10.5330 -10.3772 -10.3772 -1.2617 -1.2617 -1.0317 -1.0317 -0.8450 -0.8450 -0.4362 -0.4362 -0.4064 -0.4064 -0.2980 -0.2980 -0.2222 -0.2222 -0.1580 -0.1580 0.0002 0.0002 0.1541 0.1541 0.2249 0.2249 0.3195 0.3195 0.3814 0.3814 0.6000 0.6000 0.7227 0.7227 0.7868 0.7868 0.9155 0.9155 1.0019 1.0019 1.1363 1.1363 1.2275 1.2275 1.6188 1.6188 1.7733 1.7733 1.9016 1.9016 2.0961 2.0961 4.4302 4.4302 4.7609 4.7609 4.8192 4.8192 4.8357 4.8357 4.8647 4.8647 4.9274 4.9274 5.2823 5.2823 5.4441 5.4441 5.7811 5.7811 5.8303 5.8303 9.2662 9.2662 9.4902 9.4902 9.7576 9.7576 9.9877 9.9878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.8397 0.8397 0.6103 0.6103 0.1558 0.1558 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4998 0.4852 ( 33993 PWs) bands (ev): -66.4061 -66.4061 -66.4060 -66.4060 -41.4953 -41.4953 -41.4953 -41.4953 -41.2782 -41.2782 -41.2777 -41.2777 -38.4600 -38.4600 -38.4600 -38.4600 -37.5052 -37.5052 -37.5051 -37.5051 -37.4741 -37.4741 -37.4741 -37.4741 -11.7174 -11.7174 -11.6927 -11.6927 -11.5675 -11.5675 -11.5636 -11.5636 -10.5728 -10.5728 -10.5607 -10.5607 -10.5050 -10.5050 -10.4477 -10.4477 -1.1717 -1.1717 -1.1316 -1.1316 -0.6302 -0.6302 -0.6046 -0.6046 -0.5027 -0.5027 -0.3117 -0.3117 -0.2504 -0.2504 -0.1993 -0.1993 -0.1091 -0.1091 0.0113 0.0113 0.0726 0.0726 0.1300 0.1300 0.5602 0.5602 0.6265 0.6265 0.9141 0.9141 0.9904 0.9904 1.1002 1.1002 1.2084 1.2084 1.3807 1.3807 1.4396 1.4396 1.4536 1.4536 1.5367 1.5367 1.8279 1.8279 1.9157 1.9157 4.6613 4.6613 4.6686 4.6686 4.7497 4.7497 4.7851 4.7851 4.8654 4.8654 4.8728 4.8728 5.3240 5.3240 5.3327 5.3327 5.8309 5.8309 5.8867 5.8867 9.2418 9.2418 9.3693 9.3693 9.7495 9.7495 9.8548 9.8548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9847 0.9847 0.1494 0.1494 0.0929 0.0929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4998-0.4909 ( 34016 PWs) bands (ev): -66.4062 -66.4062 -66.4060 -66.4060 -41.4954 -41.4954 -41.4953 -41.4953 -41.2779 -41.2779 -41.2779 -41.2779 -38.4606 -38.4606 -38.4594 -38.4594 -37.5058 -37.5058 -37.5045 -37.5045 -37.4752 -37.4752 -37.4729 -37.4729 -11.7871 -11.7871 -11.6205 -11.6205 -11.5996 -11.5996 -11.5293 -11.5293 -10.5740 -10.5740 -10.5503 -10.5503 -10.5117 -10.5117 -10.4526 -10.4526 -1.2546 -1.2546 -1.0277 -1.0277 -0.8011 -0.8011 -0.6813 -0.6813 -0.4612 -0.4612 -0.3654 -0.3654 -0.2829 -0.2829 -0.1985 -0.1985 -0.0422 -0.0422 0.0626 0.0626 0.1180 0.1180 0.2383 0.2383 0.5789 0.5789 0.6774 0.6774 0.9173 0.9173 0.9696 0.9696 1.0923 1.0923 1.2216 1.2216 1.3889 1.3889 1.4441 1.4441 1.5590 1.5590 1.5726 1.5726 1.7518 1.7518 1.8210 1.8210 4.4506 4.4506 4.7062 4.7062 4.8058 4.8058 4.8269 4.8269 4.8634 4.8634 4.9097 4.9097 5.2602 5.2602 5.4257 5.4257 5.8518 5.8518 5.8785 5.8785 9.1918 9.1918 9.3522 9.3522 9.6421 9.6421 10.1069 10.1069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9337 0.9337 0.7489 0.7489 0.1689 0.1689 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4998-0.1655 ( 34010 PWs) bands (ev): -66.4062 -66.4062 -66.4059 -66.4059 -41.4954 -41.4954 -41.4952 -41.4952 -41.2782 -41.2782 -41.2777 -41.2777 -38.4608 -38.4608 -38.4592 -38.4592 -37.5061 -37.5061 -37.5043 -37.5043 -37.4756 -37.4756 -37.4724 -37.4724 -11.8029 -11.8029 -11.6123 -11.6123 -11.5761 -11.5761 -11.5283 -11.5283 -10.6238 -10.6238 -10.5578 -10.5578 -10.5474 -10.5474 -10.3794 -10.3794 -1.2911 -1.2911 -1.0581 -1.0581 -0.8149 -0.8149 -0.6086 -0.6086 -0.4290 -0.4290 -0.3538 -0.3538 -0.2238 -0.2238 -0.0668 -0.0668 0.0437 0.0437 0.1794 0.1794 0.2085 0.2085 0.4043 0.4043 0.4539 0.4539 0.6256 0.6256 0.7545 0.7545 0.8365 0.8365 0.8875 0.8875 1.0083 1.0083 1.0817 1.0817 1.2510 1.2510 1.6410 1.6410 1.8345 1.8345 1.9239 1.9239 1.9599 1.9599 4.3141 4.3141 4.7372 4.7372 4.8109 4.8109 4.8677 4.8677 4.9137 4.9137 4.9424 4.9424 5.2770 5.2770 5.4850 5.4850 5.7944 5.7944 5.8329 5.8329 9.2348 9.2348 9.5469 9.5469 9.6198 9.6198 9.9900 9.9900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9064 0.9064 0.1296 0.1296 0.0050 0.0050 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2498 0.0000 ( 33997 PWs) bands (ev): -66.4062 -66.4062 -66.4059 -66.4059 -41.4954 -41.4954 -41.4952 -41.4952 -41.2782 -41.2782 -41.2776 -41.2776 -38.4609 -38.4609 -38.4591 -38.4591 -37.5061 -37.5061 -37.5043 -37.5043 -37.4756 -37.4756 -37.4724 -37.4724 -11.8261 -11.8261 -11.6096 -11.6096 -11.5664 -11.5664 -11.5361 -11.5361 -10.6168 -10.6168 -10.5501 -10.5501 -10.5318 -10.5318 -10.3737 -10.3737 -1.4329 -1.4329 -1.2503 -1.2503 -0.8990 -0.8990 -0.5984 -0.5984 -0.5529 -0.5529 -0.5208 -0.5208 -0.4540 -0.4540 -0.1279 -0.1279 -0.0372 -0.0372 0.2677 0.2677 0.3743 0.3743 0.5245 0.5245 0.5952 0.5952 0.6176 0.6176 0.8064 0.8064 0.9400 0.9400 1.0486 1.0486 1.2392 1.2392 1.2834 1.2834 1.3081 1.3081 1.7304 1.7304 1.9059 1.9059 2.0193 2.0193 2.0590 2.0590 4.2998 4.2998 4.7132 4.7132 4.7682 4.7682 4.8623 4.8623 4.9100 4.9100 4.9218 4.9218 5.3045 5.3045 5.5254 5.5254 5.9045 5.9045 5.9099 5.9099 8.4117 8.4117 8.7199 8.7199 9.5059 9.5060 9.7528 9.7533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9955 0.9955 0.1810 0.1810 0.0066 0.0066 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2498 0.3254 ( 34017 PWs) bands (ev): -66.4062 -66.4062 -66.4059 -66.4059 -41.4954 -41.4954 -41.4953 -41.4953 -41.2782 -41.2782 -41.2777 -41.2777 -38.4606 -38.4606 -38.4594 -38.4594 -37.5058 -37.5058 -37.5046 -37.5046 -37.4752 -37.4752 -37.4729 -37.4729 -11.7918 -11.7918 -11.6195 -11.6195 -11.5979 -11.5979 -11.5343 -11.5343 -10.5904 -10.5904 -10.5431 -10.5431 -10.5263 -10.5263 -10.4144 -10.4144 -1.3366 -1.3366 -1.1194 -1.1194 -0.8867 -0.8867 -0.5309 -0.5309 -0.5125 -0.5125 -0.4385 -0.4385 -0.3473 -0.3473 -0.1942 -0.1942 -0.0528 -0.0528 0.1147 0.1147 0.1321 0.1321 0.3443 0.3443 0.5565 0.5565 0.6101 0.6101 0.9490 0.9490 1.0043 1.0043 1.0772 1.0772 1.2163 1.2163 1.3652 1.3652 1.3965 1.3965 1.6384 1.6384 1.7373 1.7373 1.8715 1.8715 1.9262 1.9262 4.4356 4.4356 4.7286 4.7286 4.7760 4.7760 4.8307 4.8307 4.8568 4.8568 4.8869 4.8869 5.2859 5.2859 5.4428 5.4428 5.9218 5.9218 5.9295 5.9295 8.7847 8.7847 8.9999 8.9999 9.6273 9.6273 9.8060 9.8060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9921 0.9921 0.6931 0.6931 0.2487 0.2487 0.0350 0.0350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2498-0.6507 ( 34036 PWs) bands (ev): -66.4061 -66.4061 -66.4061 -66.4061 -41.4953 -41.4953 -41.4953 -41.4953 -41.2779 -41.2779 -41.2779 -41.2779 -38.4600 -38.4600 -38.4600 -38.4600 -37.5052 -37.5052 -37.5052 -37.5052 -37.4741 -37.4741 -37.4741 -37.4741 -11.7101 -11.7101 -11.7101 -11.7101 -11.5641 -11.5641 -11.5640 -11.5640 -10.5424 -10.5424 -10.5424 -10.5424 -10.4957 -10.4957 -10.4957 -10.4957 -1.1474 -1.1474 -1.1449 -1.1449 -0.6110 -0.6110 -0.6105 -0.6105 -0.3761 -0.3761 -0.3571 -0.3571 -0.2133 -0.2133 -0.2066 -0.2066 -0.1352 -0.1352 -0.1201 -0.1201 -0.0190 -0.0190 -0.0150 -0.0150 0.6365 0.6365 0.6404 0.6404 1.0270 1.0270 1.0303 1.0303 1.2618 1.2618 1.2657 1.2657 1.3777 1.3777 1.3781 1.3781 1.5804 1.5804 1.5916 1.5916 1.6736 1.6736 1.6893 1.6893 4.6781 4.6781 4.6786 4.6786 4.7749 4.7749 4.7909 4.7909 4.8244 4.8244 4.8405 4.8405 5.2598 5.2598 5.2598 5.2598 5.9608 5.9608 5.9611 5.9611 9.5849 9.5849 9.5849 9.5849 10.0090 10.0090 10.0103 10.0103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9927 0.9927 0.9767 0.9767 0.7814 0.7814 0.5225 0.5225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2498-0.3254 ( 34017 PWs) bands (ev): -66.4062 -66.4062 -66.4059 -66.4059 -41.4954 -41.4954 -41.4953 -41.4953 -41.2782 -41.2782 -41.2777 -41.2777 -38.4606 -38.4606 -38.4594 -38.4594 -37.5058 -37.5058 -37.5046 -37.5046 -37.4752 -37.4752 -37.4729 -37.4729 -11.7918 -11.7918 -11.6195 -11.6195 -11.5979 -11.5979 -11.5343 -11.5343 -10.5904 -10.5904 -10.5431 -10.5431 -10.5263 -10.5263 -10.4144 -10.4144 -1.3366 -1.3366 -1.1194 -1.1194 -0.8867 -0.8867 -0.5309 -0.5309 -0.5125 -0.5125 -0.4385 -0.4385 -0.3473 -0.3473 -0.1942 -0.1942 -0.0528 -0.0528 0.1147 0.1147 0.1321 0.1321 0.3443 0.3443 0.5565 0.5565 0.6101 0.6101 0.9490 0.9490 1.0043 1.0043 1.0772 1.0772 1.2163 1.2163 1.3652 1.3652 1.3965 1.3965 1.6384 1.6384 1.7373 1.7373 1.8715 1.8715 1.9262 1.9262 4.4356 4.4356 4.7286 4.7286 4.7760 4.7760 4.8307 4.8307 4.8568 4.8568 4.8869 4.8869 5.2859 5.2859 5.4428 5.4428 5.9218 5.9218 5.9294 5.9294 8.7847 8.7847 8.9999 8.9999 9.6273 9.6273 9.8059 9.8059 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 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-0.0340 -0.0340 -0.0271 -0.0271 0.1905 0.1905 0.2695 0.2695 0.4823 0.4823 0.4927 0.4927 0.8409 0.8409 0.9481 0.9481 1.1327 1.1327 1.2667 1.2667 1.3157 1.3157 1.4488 1.4488 1.6268 1.6268 1.6588 1.6588 1.9679 1.9679 2.0387 2.0387 4.6534 4.6534 4.6538 4.6538 4.7803 4.7803 4.7842 4.7842 4.8277 4.8277 4.8344 4.8344 5.3522 5.3522 5.3545 5.3545 5.9245 5.9245 6.0024 6.0024 9.0302 9.0302 9.1701 9.1701 9.3342 9.3342 9.3473 9.3473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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9.8322 9.8322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.2941 0.2941 0.0225 0.0225 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2495 0.1599 ( 34047 PWs) bands (ev): -66.4062 -66.4062 -66.4060 -66.4060 -41.4954 -41.4954 -41.4953 -41.4953 -41.2783 -41.2783 -41.2776 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9337 0.9337 0.7489 0.7489 0.1689 0.1689 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2495-0.1655 ( 34010 PWs) bands (ev): -66.4062 -66.4062 -66.4059 -66.4059 -41.4954 -41.4954 -41.4952 -41.4952 -41.2782 -41.2782 -41.2777 -41.2777 -38.4608 -38.4608 -38.4592 -38.4592 -37.5061 -37.5061 -37.5043 -37.5043 -37.4756 -37.4756 -37.4724 -37.4724 -11.8029 -11.8029 -11.6123 -11.6123 -11.5761 -11.5761 -11.5283 -11.5283 -10.6238 -10.6238 -10.5578 -10.5578 -10.5474 -10.5474 -10.3794 -10.3794 -1.2911 -1.2911 -1.0581 -1.0581 -0.8149 -0.8149 -0.6086 -0.6086 -0.4290 -0.4290 -0.3538 -0.3538 -0.2238 -0.2238 -0.0668 -0.0668 0.0437 0.0437 0.1794 0.1794 0.2085 0.2085 0.4043 0.4043 0.4539 0.4539 0.6256 0.6256 0.7545 0.7545 0.8365 0.8365 0.8875 0.8875 1.0083 1.0083 1.0817 1.0817 1.2510 1.2510 1.6410 1.6410 1.8345 1.8345 1.9239 1.9239 1.9599 1.9599 4.3141 4.3141 4.7372 4.7372 4.8109 4.8109 4.8677 4.8677 4.9137 4.9137 4.9424 4.9424 5.2770 5.2770 5.4850 5.4850 5.7944 5.7944 5.8329 5.8329 9.2348 9.2348 9.5469 9.5469 9.6198 9.6199 9.9899 9.9900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9064 0.9064 0.1296 0.1296 0.0050 0.0050 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5005 0.6395 ( 34036 PWs) bands (ev): -66.4062 -66.4062 -66.4059 -66.4059 -41.4954 -41.4954 -41.4952 -41.4952 -41.2782 -41.2782 -41.2776 -41.2776 -38.4609 -38.4609 -38.4592 -38.4592 -37.5061 -37.5061 -37.5043 -37.5043 -37.4757 -37.4757 -37.4724 -37.4724 -11.7831 -11.7831 -11.6092 -11.6092 -11.5693 -11.5693 -11.5371 -11.5371 -10.6511 -10.6511 -10.5794 -10.5794 -10.5631 -10.5631 -10.3484 -10.3484 -1.2578 -1.2578 -1.0046 -1.0046 -0.7663 -0.7663 -0.3821 -0.3821 -0.3014 -0.3014 -0.1535 -0.1535 -0.0933 -0.0933 0.1181 0.1181 0.1238 0.1238 0.1772 0.1772 0.2165 0.2165 0.3135 0.3135 0.4566 0.4566 0.5734 0.5734 0.5773 0.5773 0.6285 0.6285 0.6952 0.6952 0.7462 0.7462 0.8558 0.8558 0.9255 0.9255 1.5500 1.5500 1.8696 1.8696 1.9532 1.9532 2.1190 2.1190 4.3076 4.3076 4.7586 4.7586 4.8607 4.8607 4.8769 4.8769 4.9204 4.9204 4.9836 4.9836 5.2469 5.2469 5.4304 5.4304 5.7173 5.7173 5.7216 5.7216 9.5296 9.5296 9.9170 9.9170 9.9565 9.9565 10.4232 10.4232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.1993 0.1993 0.0701 0.0701 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5005 0.9648 ( 34028 PWs) bands (ev): -66.4062 -66.4062 -66.4059 -66.4059 -41.4954 -41.4954 -41.4953 -41.4953 -41.2782 -41.2782 -41.2777 -41.2777 -38.4606 -38.4606 -38.4594 -38.4594 -37.5058 -37.5058 -37.5046 -37.5046 -37.4752 -37.4752 -37.4729 -37.4729 -11.7624 -11.7624 -11.6236 -11.6236 -11.5964 -11.5964 -11.5339 -11.5339 -10.6094 -10.6094 -10.5636 -10.5636 -10.5536 -10.5536 -10.3948 -10.3948 -1.1995 -1.1995 -0.9613 -0.9613 -0.7959 -0.7959 -0.4438 -0.4438 -0.3912 -0.3912 -0.2471 -0.2471 -0.0800 -0.0800 -0.0339 -0.0339 0.0168 0.0168 0.0521 0.0521 0.0918 0.0918 0.1378 0.1378 0.4555 0.4555 0.6688 0.6688 0.7473 0.7473 0.7994 0.7994 0.9387 0.9387 0.9932 0.9932 1.0074 1.0074 1.2052 1.2052 1.4262 1.4262 1.7854 1.7854 1.8729 1.8729 1.9368 1.9368 4.4392 4.4392 4.7434 4.7434 4.8242 4.8242 4.8412 4.8412 4.8858 4.8858 4.9503 4.9503 5.2995 5.2995 5.4676 5.4676 5.6669 5.6669 5.7087 5.7087 9.6542 9.6542 9.6581 9.6581 9.9968 9.9968 10.1432 10.1432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.7844 0.7844 0.5101 0.5101 0.0379 0.0379 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5005-0.0113 ( 34014 PWs) bands (ev): -66.4061 -66.4061 -66.4061 -66.4061 -41.4953 -41.4953 -41.4953 -41.4953 -41.2779 -41.2779 -41.2779 -41.2779 -38.4600 -38.4600 -38.4600 -38.4600 -37.5052 -37.5052 -37.5052 -37.5052 -37.4741 -37.4741 -37.4741 -37.4741 -11.7047 -11.7047 -11.7047 -11.7047 -11.5620 -11.5620 -11.5620 -11.5620 -10.5470 -10.5470 -10.5470 -10.5470 -10.5038 -10.5038 -10.5038 -10.5038 -1.0950 -1.0950 -1.0950 -1.0950 -0.5679 -0.5679 -0.5679 -0.5679 -0.3504 -0.3504 -0.3504 -0.3504 -0.1510 -0.1510 -0.1510 -0.1510 -0.0812 -0.0812 -0.0812 -0.0812 -0.0152 -0.0152 -0.0152 -0.0152 0.6359 0.6359 0.6359 0.6359 0.9631 0.9631 0.9631 0.9631 1.1504 1.1504 1.1504 1.1504 1.2514 1.2514 1.2514 1.2514 1.5653 1.5653 1.5653 1.5653 1.7169 1.7169 1.7169 1.7169 4.6767 4.6767 4.6768 4.6768 4.7508 4.7508 4.7508 4.7508 4.9021 4.9021 4.9021 4.9021 5.2706 5.2706 5.2706 5.2706 5.8055 5.8055 5.8056 5.8056 9.5097 9.5097 9.5097 9.5097 10.3098 10.3098 10.3098 10.3098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.9987 0.9987 0.0117 0.0117 0.0117 0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.8418 ev ! total energy = -679.96738332 Ry Harris-Foulkes estimate = -679.96738332 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -378.95166243 Ry hartree contribution = 213.52332518 Ry xc contribution = -141.01156176 Ry ewald contribution = -373.52519553 Ry smearing contrib. (-TS) = -0.00228877 Ry convergence has been achieved in 28 iterations Writing output data file Li2CrCl4.save init_run : 17.81s CPU 18.13s WALL ( 1 calls) electrons : 1105.68s CPU 1129.99s WALL ( 1 calls) Called by init_run: wfcinit : 17.24s CPU 17.46s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 918.67s CPU 940.02s WALL ( 28 calls) sum_band : 181.96s CPU 183.82s WALL ( 28 calls) v_of_rho : 0.43s CPU 0.43s WALL ( 29 calls) v_h : 0.04s CPU 0.04s WALL ( 29 calls) v_xc : 0.39s CPU 0.40s WALL ( 29 calls) newd : 4.29s CPU 5.37s WALL ( 29 calls) mix_rho : 0.36s CPU 0.36s WALL ( 28 calls) Called by c_bands: init_us_2 : 3.86s CPU 4.00s WALL ( 2052 calls) cegterg : 865.55s CPU 886.13s WALL ( 1008 calls) Called by sum_band: sum_band:bec : 10.22s CPU 10.20s WALL ( 1008 calls) addusdens : 1.70s CPU 2.50s WALL ( 28 calls) Called by *egterg: h_psi : 704.81s CPU 710.38s WALL ( 2865 calls) s_psi : 35.26s CPU 35.18s WALL ( 2865 calls) g_psi : 0.85s CPU 0.81s WALL ( 1821 calls) cdiaghg : 62.10s CPU 62.37s WALL ( 2829 calls) cegterg:over : 26.90s CPU 26.91s WALL ( 1821 calls) cegterg:upda : 20.16s CPU 20.15s WALL ( 1821 calls) cegterg:last : 11.01s CPU 10.99s WALL ( 1008 calls) cdiaghg:chol : 2.32s CPU 2.57s WALL ( 2829 calls) cdiaghg:inve : 1.80s CPU 1.73s WALL ( 2829 calls) cdiaghg:para : 4.18s CPU 4.14s WALL ( 5658 calls) Called by h_psi: h_psi:vloc : 617.22s CPU 622.55s WALL ( 2865 calls) h_psi:vnl : 85.33s CPU 85.38s WALL ( 2865 calls) add_vuspsi : 40.53s CPU 40.68s WALL ( 2865 calls) General routines calbec : 65.14s CPU 64.97s WALL ( 3873 calls) fft : 0.73s CPU 0.76s WALL ( 547 calls) fftw : 731.14s CPU 737.06s WALL ( 1246844 calls) Parallel routines fft_scatter : 367.20s CPU 371.09s WALL ( 1247391 calls) PWSCF : 19m 8.25s CPU 19m39.65s WALL This run was terminated on: 9: 4:27 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=