Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:29: 5 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 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized 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 109 109 29 4667 4667 657 Max 110 110 30 4670 4670 659 Sum 7865 7865 2129 336125 336125 47373 bravais-lattice index = 14 lattice parameter (alat) = 17.7354 a.u. unit-cell volume = 3476.9851 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 182.00 number of Kohn-Sham states= 218 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 17.735421 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.596501 celldm(5)= -0.596501 celldm(6)= 0.193001 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.193001 0.981198 0.000000 ) a(3) = ( -0.596501 -0.490599 0.635216 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.196700 0.787134 ) b(2) = ( 0.000000 1.019162 0.787134 ) b(3) = ( 0.000000 0.000000 1.574268 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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. # 3 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 atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Co 17.00 58.93320 Co( 1.00) Cl 7.00 35.45300 Cl( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5965007 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4905992 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5965007 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4905992 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3935669), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7871339), wk = 0.0277778 k( 4) = ( 0.0000000 0.3397206 0.2623780), wk = 0.0555556 k( 5) = ( 0.0000000 0.3397206 0.6559449), wk = 0.0555556 k( 6) = ( 0.0000000 0.3397206 -0.5247559), wk = 0.0555556 k( 7) = ( 0.0000000 0.3397206 -0.1311890), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0655665 0.2623780), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0655665 0.6559449), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0655665 -0.5247559), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0655665 -0.1311890), wk = 0.0555556 k( 12) = ( 0.3333333 0.2741541 0.5247559), wk = 0.0555556 k( 13) = ( 0.3333333 0.2741541 0.9183228), wk = 0.0555556 k( 14) = ( 0.3333333 0.2741541 -0.2623780), wk = 0.0555556 k( 15) = ( 0.3333333 0.2741541 0.1311890), wk = 0.0555556 k( 16) = ( 0.3333333 -0.4052871 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.4052871 0.3935669), wk = 0.1111111 k( 18) = ( 0.3333333 -0.4052871 -0.7871339), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0555556 k( 10) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0555556 k( 12) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 336125 G-vectors FFT dimensions: ( 108, 108, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.99 Mb ( 1198, 218) NL pseudopotentials 5.59 Mb ( 599, 612) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.04 Mb ( 4669) G-vector shells 0.02 Mb ( 2214) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 15.94 Mb ( 1198, 872) Each subspace H/S matrix 0.32 Mb ( 145, 145) Each matrix 4.07 Mb ( 612, 2, 218) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 181.98745, renormalised to 182.00000 Starting wfc are 228 randomized atomic wfcs total cpu time spent up to now is 30.4 secs per-process dynamical memory: 143.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.96E-04, avg # of iterations = 2.0 total cpu time spent up to now is 136.8 secs total energy = -1607.49730504 Ry Harris-Foulkes estimate = -1608.26094372 Ry estimated scf accuracy < 1.07058100 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-04, avg # of iterations = 2.8 total cpu time spent up to now is 202.3 secs total energy = -1607.27675776 Ry Harris-Foulkes estimate = -1608.12614398 Ry estimated scf accuracy < 1.89884123 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-04, avg # of iterations = 3.0 total cpu time spent up to now is 264.0 secs total energy = -1606.50022057 Ry Harris-Foulkes estimate = -1608.45252022 Ry estimated scf accuracy < 19.16136973 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-04, avg # of iterations = 5.1 total cpu time spent up to now is 340.4 secs total energy = -1597.85799126 Ry Harris-Foulkes estimate = -1609.85400778 Ry estimated scf accuracy < 7881.24990831 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-04, avg # of iterations = 4.5 total cpu time spent up to now is 408.6 secs total energy = -1607.46673200 Ry Harris-Foulkes estimate = -1608.07341144 Ry estimated scf accuracy < 51.59080362 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-04, avg # of iterations = 3.0 total cpu time spent up to now is 465.8 secs total energy = -1607.84425879 Ry Harris-Foulkes estimate = -1607.89078969 Ry estimated scf accuracy < 0.54903711 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 4.0 total cpu time spent up to now is 525.6 secs total energy = -1606.62101654 Ry Harris-Foulkes estimate = -1608.31549481 Ry estimated scf accuracy < 298.57915054 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 3.4 total cpu time spent up to now is 588.5 secs total energy = -1607.86221877 Ry Harris-Foulkes estimate = -1607.88372407 Ry estimated scf accuracy < 0.25728907 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 1.7 total cpu time spent up to now is 637.7 secs total energy = -1607.86819060 Ry Harris-Foulkes estimate = -1607.87113116 Ry estimated scf accuracy < 0.15699589 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-05, avg # of iterations = 1.0 total cpu time spent up to now is 685.6 secs total energy = -1607.86698563 Ry Harris-Foulkes estimate = -1607.87062114 Ry estimated scf accuracy < 0.14991865 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-05, avg # of iterations = 2.0 total cpu time spent up to now is 737.1 secs total energy = -1607.86336252 Ry Harris-Foulkes estimate = -1607.87386026 Ry estimated scf accuracy < 0.58429556 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-05, avg # of iterations = 2.0 total cpu time spent up to now is 787.9 secs total energy = -1607.86694642 Ry Harris-Foulkes estimate = -1607.86888549 Ry estimated scf accuracy < 0.09586787 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-05, avg # of iterations = 1.3 total cpu time spent up to now is 836.3 secs total energy = -1607.82850644 Ry Harris-Foulkes estimate = -1607.86925975 Ry estimated scf accuracy < 0.09612336 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-05, avg # of iterations = 5.0 total cpu time spent up to now is 928.5 secs total energy = -1579.79089623 Ry Harris-Foulkes estimate = -1618.83652192 Ry estimated scf accuracy < 44379.72834381 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-05, avg # of iterations = 10.6 total cpu time spent up to now is 1010.7 secs total energy = -1607.86765768 Ry Harris-Foulkes estimate = -1607.86855412 Ry estimated scf accuracy < 0.11425548 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1058.1 secs total energy = -1607.86722978 Ry Harris-Foulkes estimate = -1607.86822093 Ry estimated scf accuracy < 0.07263480 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1109.4 secs total energy = -1607.85898339 Ry Harris-Foulkes estimate = -1607.87707596 Ry estimated scf accuracy < 0.99087720 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1160.6 secs total energy = -1607.86808517 Ry Harris-Foulkes estimate = -1607.86813938 Ry estimated scf accuracy < 0.06943264 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1207.9 secs total energy = -1607.86807774 Ry Harris-Foulkes estimate = -1607.86811698 Ry estimated scf accuracy < 0.06629566 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1255.5 secs total energy = -1607.86806028 Ry Harris-Foulkes estimate = -1607.86808289 Ry estimated scf accuracy < 0.06314513 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1303.4 secs total energy = -1607.86804835 Ry Harris-Foulkes estimate = -1607.86806708 Ry estimated scf accuracy < 0.06147194 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1350.8 secs total energy = -1607.86802705 Ry Harris-Foulkes estimate = -1607.86805542 Ry estimated scf accuracy < 0.06017264 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1398.3 secs total energy = -1607.86666221 Ry Harris-Foulkes estimate = -1607.86802854 Ry estimated scf accuracy < 0.05776988 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1447.9 secs total energy = -1607.86640141 Ry Harris-Foulkes estimate = -1607.86805806 Ry estimated scf accuracy < 0.00976253 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1501.4 secs total energy = -1607.86593298 Ry Harris-Foulkes estimate = -1607.86906066 Ry estimated scf accuracy < 0.09591789 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1555.3 secs total energy = -1607.86743304 Ry Harris-Foulkes estimate = -1607.86745645 Ry estimated scf accuracy < 0.00026494 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 2.1 total cpu time spent up to now is 1611.3 secs total energy = -1607.86742865 Ry Harris-Foulkes estimate = -1607.86747081 Ry estimated scf accuracy < 0.00098046 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1662.1 secs total energy = -1607.86743206 Ry Harris-Foulkes estimate = -1607.86746962 Ry estimated scf accuracy < 0.00028103 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 1.4 total cpu time spent up to now is 1710.2 secs total energy = -1607.86744120 Ry Harris-Foulkes estimate = -1607.86746824 Ry estimated scf accuracy < 0.00061692 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1759.7 secs total energy = -1607.86745081 Ry Harris-Foulkes estimate = -1607.86745561 Ry estimated scf accuracy < 0.00011283 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1809.4 secs total energy = -1607.86745153 Ry Harris-Foulkes estimate = -1607.86745486 Ry estimated scf accuracy < 0.00010236 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1859.6 secs total energy = -1607.86745252 Ry Harris-Foulkes estimate = -1607.86745456 Ry estimated scf accuracy < 0.00006597 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1909.1 secs total energy = -1607.86745343 Ry Harris-Foulkes estimate = -1607.86745369 Ry estimated scf accuracy < 0.00000435 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1960.2 secs total energy = -1607.86745343 Ry Harris-Foulkes estimate = -1607.86745374 Ry estimated scf accuracy < 0.00001052 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2011.4 secs total energy = -1607.86745342 Ry Harris-Foulkes estimate = -1607.86745377 Ry estimated scf accuracy < 0.00001025 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2061.5 secs total energy = -1607.86745358 Ry Harris-Foulkes estimate = -1607.86745361 Ry estimated scf accuracy < 0.00000073 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2111.4 secs total energy = -1607.86745360 Ry Harris-Foulkes estimate = -1607.86745360 Ry estimated scf accuracy < 0.00000019 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2161.0 secs total energy = -1607.86745360 Ry Harris-Foulkes estimate = -1607.86745360 Ry estimated scf accuracy < 0.00000012 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-11, avg # of iterations = 1.6 total cpu time spent up to now is 2209.8 secs total energy = -1607.86745360 Ry Harris-Foulkes estimate = -1607.86745360 Ry estimated scf accuracy < 0.00000002 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2260.8 secs total energy = -1607.86745360 Ry Harris-Foulkes estimate = -1607.86745360 Ry estimated scf accuracy < 0.00000007 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2311.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 41995 PWs) bands (ev): -86.5551 -86.5551 -86.5544 -86.5544 -52.2554 -52.2554 -52.2552 -52.2552 -50.5528 -50.5528 -50.5527 -50.5527 -50.4922 -50.4922 -50.4920 -50.4920 -10.3383 -10.3383 -10.1523 -10.1523 -10.0000 -10.0000 -9.9971 -9.9971 -9.9965 -9.9965 -9.9224 -9.9224 -9.8984 -9.8984 -9.8950 -9.8950 -9.0151 -9.0151 -8.9817 -8.9817 -6.9499 -6.9499 -6.9478 -6.9478 -6.9454 -6.9454 -6.9454 -6.9454 -6.8843 -6.8843 -6.8808 -6.8808 -6.8794 -6.8794 -6.8586 -6.8586 -6.8418 -6.8418 -6.8323 -6.8323 -6.8268 -6.8268 -6.7844 -6.7844 -4.7669 -4.7669 -4.7602 -4.7602 -4.7596 -4.7596 -4.7568 -4.7568 -4.7556 -4.7556 -4.7523 -4.7523 -4.7280 -4.7280 -4.7211 -4.7211 -4.7185 -4.7185 -4.6858 -4.6858 -4.6660 -4.6660 -4.6586 -4.6586 -4.6585 -4.6585 -4.6553 -4.6553 -4.6421 -4.6421 -4.6321 -4.6321 -4.6305 -4.6305 -4.5907 -4.5907 -0.7330 -0.7330 -0.5519 -0.5519 -0.5070 -0.5070 -0.5008 -0.5008 -0.4217 -0.4217 -0.0749 -0.0749 -0.0116 -0.0116 0.8005 0.8005 0.8591 0.8591 0.8801 0.8801 0.8952 0.8952 0.9554 0.9554 1.1517 1.1517 1.1657 1.1657 1.3511 1.3511 1.3556 1.3556 1.6087 1.6087 1.6509 1.6509 1.7803 1.7803 1.7917 1.7917 1.9219 1.9219 2.0005 2.0005 2.0288 2.0288 2.1015 2.1015 2.1258 2.1258 2.1637 2.1637 2.2258 2.2258 2.2831 2.2831 2.3957 2.3957 2.4794 2.4794 2.6858 2.6858 2.8561 2.8561 2.8683 2.8683 3.1424 3.1424 3.7062 3.7062 3.7578 3.7578 4.6149 4.6149 4.6456 4.6456 4.6469 4.6469 4.7490 4.7490 4.7852 4.7852 5.0118 5.0118 5.0449 5.0449 5.0589 5.0589 5.0604 5.0604 5.0943 5.0943 7.2329 7.2329 7.4375 7.4375 7.6496 7.6496 7.7345 7.7345 8.2968 8.2968 8.4256 8.4256 8.5044 8.5044 8.5473 8.5473 9.1229 9.1229 9.1605 9.1605 9.1750 9.1750 9.2790 9.2790 9.3692 9.3692 9.4972 9.4972 9.7737 9.7737 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9063 0.9063 0.4601 0.4601 0.2327 0.2327 0.2134 0.2134 0.0220 0.0220 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 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 0.3936 ( 41996 PWs) bands (ev): -86.5548 -86.5548 -86.5547 -86.5547 -52.2553 -52.2553 -52.2553 -52.2553 -50.5528 -50.5528 -50.5528 -50.5528 -50.4921 -50.4921 -50.4921 -50.4921 -10.2992 -10.2992 -10.2001 -10.2001 -10.0039 -10.0039 -10.0012 -10.0012 -9.9624 -9.9624 -9.9301 -9.9301 -9.9077 -9.9077 -9.8988 -9.8988 -9.0075 -9.0075 -8.9887 -8.9887 -6.9504 -6.9504 -6.9491 -6.9491 -6.9450 -6.9450 -6.9438 -6.9438 -6.8854 -6.8854 -6.8841 -6.8841 -6.8723 -6.8723 -6.8630 -6.8630 -6.8356 -6.8356 -6.8328 -6.8328 -6.8192 -6.8192 -6.7951 -6.7951 -4.7666 -4.7666 -4.7634 -4.7634 -4.7582 -4.7582 -4.7563 -4.7563 -4.7552 -4.7552 -4.7509 -4.7509 -4.7279 -4.7279 -4.7241 -4.7241 -4.7080 -4.7080 -4.6913 -4.6913 -4.6639 -4.6639 -4.6609 -4.6609 -4.6569 -4.6569 -4.6483 -4.6483 -4.6438 -4.6438 -4.6379 -4.6379 -4.6224 -4.6224 -4.6010 -4.6010 -0.8032 -0.8032 -0.7475 -0.7475 -0.4536 -0.4536 -0.3323 -0.3323 -0.3266 -0.3266 0.0389 0.0389 0.0632 0.0632 0.5942 0.5942 0.8281 0.8281 0.8525 0.8525 0.8969 0.8969 0.9220 0.9220 1.1459 1.1459 1.1875 1.1875 1.3157 1.3157 1.3398 1.3398 1.4043 1.4043 1.6536 1.6536 1.7164 1.7164 1.8071 1.8071 1.8522 1.8522 1.9513 1.9513 2.1155 2.1155 2.1713 2.1713 2.2298 2.2298 2.3017 2.3017 2.3431 2.3431 2.4021 2.4021 2.4557 2.4557 2.5244 2.5244 2.7390 2.7390 2.7964 2.7964 3.0927 3.0927 3.1572 3.1572 3.2182 3.2182 3.6501 3.6501 4.5993 4.5993 4.6223 4.6223 4.6382 4.6382 4.6635 4.6635 4.9064 4.9064 4.9980 4.9980 5.0286 5.0286 5.0673 5.0673 5.0802 5.0802 5.0953 5.0953 7.2852 7.2852 7.5102 7.5102 7.5963 7.5963 7.8096 7.8096 7.8958 7.8958 8.3088 8.3088 8.6289 8.6289 8.8318 8.8318 8.9248 8.9248 9.0639 9.0639 9.1606 9.1606 9.3029 9.3029 9.5340 9.5340 9.9298 9.9299 9.9802 9.9805 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9640 0.9640 0.7384 0.7384 0.1405 0.1405 0.0596 0.0596 0.0205 0.0205 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 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 0.0000-0.7871 ( 42032 PWs) bands (ev): -86.5550 -86.5550 -86.5546 -86.5546 -52.2554 -52.2554 -52.2553 -52.2553 -50.5528 -50.5528 -50.5528 -50.5528 -50.4922 -50.4922 -50.4921 -50.4921 -10.2487 -10.2487 -10.2343 -10.2343 -10.0205 -10.0205 -10.0050 -10.0050 -9.9637 -9.9637 -9.9483 -9.9483 -9.9011 -9.9011 -9.8852 -9.8852 -8.9998 -8.9998 -8.9954 -8.9954 -6.9489 -6.9489 -6.9484 -6.9484 -6.9464 -6.9464 -6.9441 -6.9441 -6.8858 -6.8858 -6.8846 -6.8846 -6.8690 -6.8690 -6.8666 -6.8666 -6.8327 -6.8327 -6.8321 -6.8321 -6.8089 -6.8089 -6.8072 -6.8072 -4.7622 -4.7622 -4.7621 -4.7621 -4.7601 -4.7601 -4.7598 -4.7598 -4.7552 -4.7552 -4.7499 -4.7499 -4.7277 -4.7277 -4.7248 -4.7248 -4.7025 -4.7025 -4.6990 -4.6990 -4.6573 -4.6573 -4.6563 -4.6563 -4.6508 -4.6508 -4.6488 -4.6488 -4.6486 -4.6486 -4.6475 -4.6475 -4.6125 -4.6125 -4.6105 -4.6105 -0.9488 -0.9488 -0.7799 -0.7799 -0.3439 -0.3439 -0.3431 -0.3431 -0.1071 -0.1071 0.1030 0.1030 0.1801 0.1801 0.4157 0.4157 0.7797 0.7797 0.7992 0.7992 0.9014 0.9014 0.9792 0.9792 1.0807 1.0807 1.1080 1.1080 1.2584 1.2584 1.3513 1.3513 1.5360 1.5360 1.5776 1.5776 1.7370 1.7370 1.7680 1.7680 1.8360 1.8360 1.9657 1.9657 1.9906 1.9906 2.1127 2.1127 2.2507 2.2507 2.3204 2.3204 2.3674 2.3674 2.4247 2.4247 2.5356 2.5356 2.6434 2.6434 2.6646 2.6646 2.7853 2.7853 2.8783 2.8783 3.1904 3.1904 3.5116 3.5116 3.6309 3.6309 4.5765 4.5765 4.5925 4.5925 4.6039 4.6039 4.6338 4.6338 4.9680 4.9680 4.9889 4.9889 5.0060 5.0060 5.0607 5.0607 5.1100 5.1100 5.2247 5.2247 7.2395 7.2395 7.4334 7.4334 7.4940 7.4940 7.7221 7.7221 7.9214 7.9214 8.0876 8.0876 8.6002 8.6002 8.7073 8.7073 8.9478 8.9478 9.1569 9.1569 9.2027 9.2027 9.2591 9.2591 9.5821 9.5821 9.7115 9.7115 10.0351 10.0352 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9959 0.9811 0.9811 0.9367 0.9367 0.2095 0.2095 0.0071 0.0071 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 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 0.3397 0.2624 ( 42016 PWs) bands (ev): -86.5549 -86.5549 -86.5547 -86.5547 -52.2553 -52.2553 -52.2553 -52.2553 -50.5528 -50.5528 -50.5528 -50.5528 -50.4921 -50.4921 -50.4921 -50.4921 -10.2953 -10.2953 -10.2057 -10.2057 -10.0010 -10.0010 -10.0002 -10.0002 -9.9610 -9.9610 -9.9225 -9.9225 -9.9117 -9.9117 -9.9068 -9.9068 -9.0059 -9.0059 -8.9896 -8.9896 -6.9506 -6.9506 -6.9496 -6.9496 -6.9441 -6.9441 -6.9437 -6.9437 -6.8855 -6.8855 -6.8836 -6.8836 -6.8724 -6.8724 -6.8628 -6.8628 -6.8366 -6.8366 -6.8335 -6.8335 -6.8179 -6.8179 -6.7953 -6.7953 -4.7669 -4.7669 -4.7644 -4.7644 -4.7571 -4.7571 -4.7558 -4.7558 -4.7541 -4.7541 -4.7518 -4.7518 -4.7279 -4.7279 -4.7250 -4.7250 -4.7059 -4.7059 -4.6904 -4.6904 -4.6684 -4.6684 -4.6638 -4.6638 -4.6550 -4.6550 -4.6455 -4.6455 -4.6441 -4.6441 -4.6372 -4.6372 -4.6226 -4.6226 -4.6014 -4.6014 -0.6964 -0.6964 -0.6301 -0.6301 -0.5602 -0.5602 -0.4860 -0.4860 -0.3224 -0.3224 -0.0273 -0.0273 0.1947 0.1947 0.5337 0.5337 0.8271 0.8271 0.8848 0.8848 0.9048 0.9048 0.9191 0.9191 1.1432 1.1432 1.2136 1.2136 1.2703 1.2703 1.2841 1.2841 1.4605 1.4605 1.6292 1.6292 1.6778 1.6778 1.7019 1.7019 1.8493 1.8493 1.9969 1.9969 2.0926 2.0926 2.1896 2.1896 2.2625 2.2625 2.2850 2.2850 2.3321 2.3321 2.3933 2.3933 2.4973 2.4973 2.6275 2.6275 2.8219 2.8219 2.8843 2.8843 2.9372 2.9372 3.1054 3.1054 3.4024 3.4024 3.4721 3.4721 4.5873 4.5873 4.5978 4.5978 4.6542 4.6542 4.6768 4.6768 4.9391 4.9391 5.0072 5.0072 5.0269 5.0269 5.0568 5.0568 5.0961 5.0961 5.1136 5.1136 7.2771 7.2771 7.4941 7.4941 7.6811 7.6811 7.7548 7.7548 8.0059 8.0059 8.2541 8.2541 8.6297 8.6297 8.8068 8.8068 8.9515 8.9515 9.0893 9.0893 9.2249 9.2249 9.2993 9.2993 9.5305 9.5305 9.7754 9.7754 9.9021 9.9022 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9314 0.9314 0.7617 0.7617 0.2615 0.2615 0.0193 0.0193 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 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 0.3397 0.6559 ( 41996 PWs) bands (ev): -86.5548 -86.5548 -86.5547 -86.5547 -52.2553 -52.2553 -52.2553 -52.2553 -50.5528 -50.5528 -50.5528 -50.5528 -50.4921 -50.4921 -50.4921 -50.4921 -10.2567 -10.2567 -10.2351 -10.2351 -10.0115 -10.0115 -10.0026 -10.0026 -9.9602 -9.9602 -9.9372 -9.9372 -9.9111 -9.9111 -9.8920 -9.8920 -8.9988 -8.9988 -8.9961 -8.9961 -6.9501 -6.9501 -6.9492 -6.9492 -6.9450 -6.9450 -6.9435 -6.9435 -6.8856 -6.8856 -6.8844 -6.8844 -6.8694 -6.8694 -6.8658 -6.8658 -6.8345 -6.8345 -6.8329 -6.8329 -6.8114 -6.8114 -6.8032 -6.8032 -4.7653 -4.7653 -4.7637 -4.7637 -4.7583 -4.7583 -4.7568 -4.7568 -4.7543 -4.7543 -4.7509 -4.7509 -4.7273 -4.7273 -4.7253 -4.7253 -4.7024 -4.7024 -4.6965 -4.6965 -4.6639 -4.6639 -4.6621 -4.6621 -4.6519 -4.6519 -4.6471 -4.6471 -4.6449 -4.6449 -4.6416 -4.6416 -4.6153 -4.6153 -4.6087 -4.6087 -0.8288 -0.8288 -0.7537 -0.7537 -0.3993 -0.3993 -0.3397 -0.3397 -0.2127 -0.2127 -0.0994 -0.0994 0.2729 0.2729 0.4872 0.4872 0.7952 0.7952 0.8196 0.8196 0.8542 0.8542 0.9384 0.9384 1.1701 1.1701 1.2214 1.2214 1.2630 1.2630 1.3090 1.3090 1.4508 1.4508 1.4869 1.4869 1.6837 1.6837 1.7352 1.7352 1.9256 1.9256 1.9512 1.9512 2.1016 2.1016 2.1253 2.1253 2.2228 2.2228 2.2788 2.2788 2.3401 2.3401 2.4648 2.4648 2.5423 2.5423 2.6303 2.6303 2.7533 2.7533 2.8301 2.8301 3.0499 3.0499 3.1123 3.1123 3.3516 3.3516 3.5659 3.5659 4.5853 4.5853 4.6015 4.6015 4.6242 4.6242 4.6426 4.6426 4.9805 4.9805 4.9940 4.9940 5.0209 5.0209 5.0528 5.0528 5.1259 5.1259 5.1741 5.1741 7.2715 7.2715 7.3780 7.3780 7.6003 7.6003 7.8166 7.8166 7.9723 7.9723 8.0117 8.0117 8.7219 8.7219 8.8485 8.8485 8.9294 8.9294 9.0112 9.0112 9.2278 9.2278 9.3278 9.3278 9.5652 9.5652 9.7069 9.7069 10.0234 10.0234 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9898 0.9898 0.9729 0.9729 0.8318 0.8318 0.3218 0.3218 0.0022 0.0022 0.0001 0.0001 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 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 0.3397-0.5248 ( 42029 PWs) bands (ev): -86.5548 -86.5548 -86.5548 -86.5548 -52.2553 -52.2553 -52.2553 -52.2553 -50.5528 -50.5528 -50.5528 -50.5528 -50.4921 -50.4921 -50.4921 -50.4921 -10.2537 -10.2537 -10.2446 -10.2446 -10.0062 -10.0062 -10.0018 -10.0018 -9.9476 -9.9476 -9.9403 -9.9403 -9.9105 -9.9105 -9.9011 -9.9011 -8.9989 -8.9989 -8.9963 -8.9963 -6.9504 -6.9504 -6.9497 -6.9497 -6.9445 -6.9445 -6.9434 -6.9434 -6.8852 -6.8852 -6.8846 -6.8846 -6.8681 -6.8681 -6.8670 -6.8670 -6.8343 -6.8343 -6.8341 -6.8341 -6.8073 -6.8073 -6.8066 -6.8066 -4.7658 -4.7658 -4.7647 -4.7647 -4.7575 -4.7575 -4.7561 -4.7561 -4.7542 -4.7542 -4.7512 -4.7512 -4.7270 -4.7270 -4.7259 -4.7259 -4.6990 -4.6990 -4.6974 -4.6974 -4.6661 -4.6661 -4.6653 -4.6653 -4.6491 -4.6491 -4.6488 -4.6488 -4.6424 -4.6424 -4.6415 -4.6415 -4.6126 -4.6126 -4.6118 -4.6118 -0.7811 -0.7811 -0.7294 -0.7294 -0.4437 -0.4437 -0.3975 -0.3975 -0.2076 -0.2076 -0.1385 -0.1385 0.2775 0.2775 0.5172 0.5172 0.8107 0.8107 0.8198 0.8198 0.8821 0.8821 0.9273 0.9273 1.1751 1.1751 1.2015 1.2015 1.2510 1.2510 1.2824 1.2824 1.4558 1.4558 1.5309 1.5309 1.6732 1.6732 1.7036 1.7036 1.9358 1.9358 1.9943 1.9943 2.1095 2.1095 2.1392 2.1392 2.2533 2.2533 2.3055 2.3055 2.3262 2.3262 2.4154 2.4154 2.5666 2.5666 2.6055 2.6055 2.7998 2.7998 2.8997 2.8997 3.0155 3.0155 3.1351 3.1351 3.3575 3.3575 3.3927 3.3927 4.5855 4.5855 4.5973 4.5973 4.6387 4.6387 4.6491 4.6491 4.9820 4.9820 4.9983 4.9983 5.0283 5.0283 5.0429 5.0429 5.1221 5.1221 5.1382 5.1382 7.3002 7.3002 7.4250 7.4250 7.6184 7.6184 7.8325 7.8325 7.9634 7.9634 8.0887 8.0887 8.7462 8.7462 8.8434 8.8434 8.9341 8.9341 8.9830 8.9830 9.1953 9.1953 9.3573 9.3573 9.5842 9.5842 9.7110 9.7110 10.0164 10.0165 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9886 0.9886 0.9631 0.9631 0.7426 0.7426 0.4965 0.4965 0.0029 0.0029 0.0009 0.0009 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 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 0.3397-0.1312 ( 42014 PWs) bands (ev): -86.5549 -86.5549 -86.5547 -86.5547 -52.2553 -52.2553 -52.2553 -52.2553 -50.5528 -50.5528 -50.5528 -50.5528 -50.4921 -50.4921 -50.4921 -50.4921 -10.3084 -10.3084 -10.1880 -10.1880 -10.0020 -10.0020 -9.9995 -9.9995 -9.9738 -9.9738 -9.9246 -9.9246 -9.9091 -9.9091 -9.8982 -9.8982 -9.0085 -9.0085 -8.9871 -8.9871 -6.9505 -6.9505 -6.9491 -6.9491 -6.9445 -6.9445 -6.9440 -6.9440 -6.8855 -6.8855 -6.8831 -6.8831 -6.8743 -6.8743 -6.8611 -6.8611 -6.8377 -6.8377 -6.8329 -6.8329 -6.8218 -6.8218 -6.7913 -6.7913 -4.7670 -4.7670 -4.7635 -4.7635 -4.7575 -4.7575 -4.7558 -4.7558 -4.7541 -4.7541 -4.7523 -4.7523 -4.7282 -4.7282 -4.7238 -4.7238 -4.7103 -4.7103 -4.6887 -4.6887 -4.6666 -4.6666 -4.6612 -4.6612 -4.6578 -4.6578 -4.6487 -4.6487 -4.6432 -4.6432 -4.6358 -4.6358 -4.6256 -4.6256 -4.5976 -4.5976 -0.7082 -0.7082 -0.6508 -0.6508 -0.4906 -0.4906 -0.4806 -0.4806 -0.3599 -0.3599 -0.0381 -0.0381 0.1751 0.1751 0.5399 0.5399 0.8395 0.8395 0.8885 0.8885 0.9012 0.9012 0.9324 0.9324 1.1415 1.1415 1.1791 1.1791 1.2927 1.2927 1.3631 1.3631 1.4409 1.4409 1.6254 1.6254 1.6722 1.6722 1.7665 1.7665 1.8247 1.8247 1.9729 1.9729 2.0523 2.0523 2.1704 2.1704 2.2226 2.2226 2.2931 2.2931 2.3406 2.3406 2.4338 2.4338 2.4554 2.4554 2.5678 2.5678 2.7899 2.7899 2.8610 2.8610 2.9123 2.9123 3.1044 3.1044 3.4553 3.4553 3.6299 3.6299 4.5841 4.5841 4.6019 4.6019 4.6550 4.6550 4.6903 4.6903 4.9208 4.9208 5.0005 5.0005 5.0206 5.0206 5.0676 5.0676 5.0967 5.0967 5.1147 5.1147 7.2448 7.2448 7.4859 7.4859 7.6463 7.6463 7.7768 7.7768 8.0243 8.0243 8.2874 8.2874 8.5865 8.5865 8.7858 8.7858 8.9608 8.9608 9.1006 9.1006 9.2362 9.2362 9.2792 9.2792 9.4754 9.4754 9.7361 9.7361 9.8671 9.8672 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9569 0.9569 0.8356 0.8356 0.1385 0.1385 0.0185 0.0185 0.0050 0.0050 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 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 = 0.3333-0.0656 0.2624 ( 42016 PWs) bands (ev): -86.5549 -86.5549 -86.5547 -86.5547 -52.2553 -52.2553 -52.2553 -52.2553 -50.5528 -50.5528 -50.5528 -50.5528 -50.4921 -50.4921 -50.4921 -50.4921 -10.2953 -10.2953 -10.2057 -10.2057 -10.0010 -10.0010 -10.0002 -10.0002 -9.9610 -9.9610 -9.9225 -9.9225 -9.9117 -9.9117 -9.9068 -9.9068 -9.0059 -9.0059 -8.9896 -8.9896 -6.9506 -6.9506 -6.9496 -6.9496 -6.9441 -6.9441 -6.9437 -6.9437 -6.8855 -6.8855 -6.8836 -6.8836 -6.8724 -6.8724 -6.8628 -6.8628 -6.8366 -6.8366 -6.8335 -6.8335 -6.8179 -6.8179 -6.7953 -6.7953 -4.7669 -4.7669 -4.7644 -4.7644 -4.7571 -4.7571 -4.7558 -4.7558 -4.7541 -4.7541 -4.7518 -4.7518 -4.7279 -4.7279 -4.7250 -4.7250 -4.7059 -4.7059 -4.6904 -4.6904 -4.6684 -4.6684 -4.6638 -4.6638 -4.6550 -4.6550 -4.6455 -4.6455 -4.6441 -4.6441 -4.6372 -4.6372 -4.6226 -4.6226 -4.6014 -4.6014 -0.6964 -0.6964 -0.6301 -0.6301 -0.5602 -0.5602 -0.4860 -0.4860 -0.3224 -0.3224 -0.0273 -0.0273 0.1947 0.1947 0.5337 0.5337 0.8271 0.8271 0.8848 0.8848 0.9048 0.9048 0.9191 0.9191 1.1432 1.1432 1.2136 1.2136 1.2703 1.2703 1.2841 1.2841 1.4605 1.4605 1.6292 1.6292 1.6778 1.6778 1.7019 1.7019 1.8493 1.8493 1.9969 1.9969 2.0926 2.0926 2.1896 2.1896 2.2625 2.2625 2.2850 2.2850 2.3321 2.3321 2.3933 2.3933 2.4973 2.4973 2.6275 2.6275 2.8219 2.8219 2.8843 2.8843 2.9372 2.9372 3.1054 3.1054 3.4024 3.4024 3.4721 3.4721 4.5873 4.5873 4.5978 4.5978 4.6542 4.6542 4.6768 4.6768 4.9391 4.9391 5.0072 5.0072 5.0269 5.0269 5.0568 5.0568 5.0961 5.0961 5.1136 5.1136 7.2771 7.2771 7.4941 7.4941 7.6811 7.6811 7.7548 7.7548 8.0059 8.0059 8.2541 8.2541 8.6297 8.6297 8.8068 8.8068 8.9515 8.9515 9.0893 9.0893 9.2249 9.2249 9.2993 9.2993 9.5305 9.5305 9.7754 9.7754 9.9022 9.9022 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9314 0.9314 0.7617 0.7617 0.2615 0.2615 0.0193 0.0193 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 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 = 0.3333-0.0656 0.6559 ( 41996 PWs) bands (ev): -86.5548 -86.5548 -86.5547 -86.5547 -52.2553 -52.2553 -52.2553 -52.2553 -50.5528 -50.5528 -50.5528 -50.5528 -50.4921 -50.4921 -50.4921 -50.4921 -10.2567 -10.2567 -10.2351 -10.2351 -10.0115 -10.0115 -10.0026 -10.0026 -9.9602 -9.9602 -9.9372 -9.9372 -9.9111 -9.9111 -9.8920 -9.8920 -8.9988 -8.9988 -8.9961 -8.9961 -6.9501 -6.9501 -6.9492 -6.9492 -6.9450 -6.9450 -6.9435 -6.9435 -6.8856 -6.8856 -6.8844 -6.8844 -6.8694 -6.8694 -6.8658 -6.8658 -6.8345 -6.8345 -6.8329 -6.8329 -6.8114 -6.8114 -6.8032 -6.8032 -4.7653 -4.7653 -4.7637 -4.7637 -4.7583 -4.7583 -4.7568 -4.7568 -4.7543 -4.7543 -4.7509 -4.7509 -4.7273 -4.7273 -4.7253 -4.7253 -4.7024 -4.7024 -4.6965 -4.6965 -4.6639 -4.6639 -4.6621 -4.6621 -4.6519 -4.6519 -4.6471 -4.6471 -4.6449 -4.6449 -4.6416 -4.6416 -4.6153 -4.6153 -4.6087 -4.6087 -0.8288 -0.8288 -0.7537 -0.7537 -0.3993 -0.3993 -0.3397 -0.3397 -0.2127 -0.2127 -0.0994 -0.0994 0.2729 0.2729 0.4872 0.4872 0.7952 0.7952 0.8196 0.8196 0.8542 0.8542 0.9384 0.9384 1.1701 1.1701 1.2214 1.2214 1.2630 1.2630 1.3090 1.3090 1.4508 1.4508 1.4869 1.4869 1.6837 1.6837 1.7352 1.7352 1.9256 1.9256 1.9512 1.9512 2.1016 2.1016 2.1253 2.1253 2.2228 2.2228 2.2788 2.2788 2.3401 2.3401 2.4648 2.4648 2.5423 2.5423 2.6303 2.6303 2.7533 2.7533 2.8301 2.8301 3.0499 3.0499 3.1123 3.1123 3.3516 3.3516 3.5659 3.5659 4.5853 4.5853 4.6015 4.6015 4.6242 4.6242 4.6426 4.6426 4.9805 4.9805 4.9940 4.9940 5.0209 5.0209 5.0528 5.0528 5.1259 5.1259 5.1741 5.1741 7.2715 7.2715 7.3780 7.3780 7.6003 7.6003 7.8166 7.8166 7.9723 7.9723 8.0117 8.0117 8.7219 8.7219 8.8485 8.8485 8.9294 8.9294 9.0112 9.0112 9.2278 9.2278 9.3278 9.3278 9.5652 9.5652 9.7069 9.7069 10.0234 10.0234 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9898 0.9898 0.9729 0.9729 0.8318 0.8318 0.3218 0.3218 0.0022 0.0022 0.0001 0.0001 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 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 = 0.3333-0.0656-0.5248 ( 42029 PWs) bands (ev): -86.5548 -86.5548 -86.5548 -86.5548 -52.2553 -52.2553 -52.2553 -52.2553 -50.5528 -50.5528 -50.5528 -50.5528 -50.4921 -50.4921 -50.4921 -50.4921 -10.2537 -10.2537 -10.2446 -10.2446 -10.0062 -10.0062 -10.0018 -10.0018 -9.9476 -9.9476 -9.9403 -9.9403 -9.9105 -9.9105 -9.9011 -9.9011 -8.9989 -8.9989 -8.9963 -8.9963 -6.9504 -6.9504 -6.9497 -6.9497 -6.9445 -6.9445 -6.9434 -6.9434 -6.8852 -6.8852 -6.8846 -6.8846 -6.8681 -6.8681 -6.8670 -6.8670 -6.8343 -6.8343 -6.8341 -6.8341 -6.8073 -6.8073 -6.8066 -6.8066 -4.7658 -4.7658 -4.7647 -4.7647 -4.7575 -4.7575 -4.7561 -4.7561 -4.7542 -4.7542 -4.7512 -4.7512 -4.7270 -4.7270 -4.7259 -4.7259 -4.6990 -4.6990 -4.6974 -4.6974 -4.6661 -4.6661 -4.6653 -4.6653 -4.6491 -4.6491 -4.6488 -4.6488 -4.6424 -4.6424 -4.6415 -4.6415 -4.6126 -4.6126 -4.6118 -4.6118 -0.7811 -0.7811 -0.7294 -0.7294 -0.4437 -0.4437 -0.3975 -0.3975 -0.2076 -0.2076 -0.1385 -0.1385 0.2775 0.2775 0.5172 0.5172 0.8107 0.8107 0.8198 0.8198 0.8821 0.8821 0.9273 0.9273 1.1751 1.1751 1.2015 1.2015 1.2510 1.2510 1.2824 1.2824 1.4558 1.4558 1.5309 1.5309 1.6732 1.6732 1.7036 1.7036 1.9358 1.9358 1.9943 1.9943 2.1095 2.1095 2.1392 2.1392 2.2533 2.2533 2.3056 2.3056 2.3262 2.3262 2.4154 2.4154 2.5666 2.5666 2.6055 2.6055 2.7998 2.7998 2.8997 2.8997 3.0155 3.0155 3.1351 3.1351 3.3575 3.3575 3.3927 3.3927 4.5855 4.5855 4.5973 4.5973 4.6387 4.6387 4.6491 4.6491 4.9820 4.9820 4.9983 4.9983 5.0283 5.0283 5.0429 5.0429 5.1221 5.1221 5.1382 5.1382 7.3002 7.3002 7.4250 7.4250 7.6184 7.6184 7.8325 7.8325 7.9634 7.9634 8.0887 8.0887 8.7462 8.7462 8.8434 8.8434 8.9341 8.9341 8.9830 8.9830 9.1953 9.1953 9.3573 9.3573 9.5842 9.5842 9.7110 9.7110 10.0164 10.0165 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9886 0.9886 0.9631 0.9631 0.7426 0.7426 0.4965 0.4965 0.0029 0.0029 0.0009 0.0009 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 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 = 0.3333-0.0656-0.1312 ( 42014 PWs) bands (ev): -86.5549 -86.5549 -86.5547 -86.5547 -52.2553 -52.2553 -52.2553 -52.2553 -50.5528 -50.5528 -50.5528 -50.5528 -50.4921 -50.4921 -50.4921 -50.4921 -10.3084 -10.3084 -10.1880 -10.1880 -10.0020 -10.0020 -9.9995 -9.9995 -9.9738 -9.9738 -9.9246 -9.9246 -9.9091 -9.9091 -9.8982 -9.8982 -9.0085 -9.0085 -8.9871 -8.9871 -6.9505 -6.9505 -6.9491 -6.9491 -6.9445 -6.9445 -6.9440 -6.9440 -6.8855 -6.8855 -6.8831 -6.8831 -6.8743 -6.8743 -6.8611 -6.8611 -6.8377 -6.8377 -6.8329 -6.8329 -6.8218 -6.8218 -6.7913 -6.7913 -4.7670 -4.7670 -4.7635 -4.7635 -4.7575 -4.7575 -4.7558 -4.7558 -4.7541 -4.7541 -4.7523 -4.7523 -4.7282 -4.7282 -4.7238 -4.7238 -4.7103 -4.7103 -4.6887 -4.6887 -4.6666 -4.6666 -4.6612 -4.6612 -4.6578 -4.6578 -4.6487 -4.6487 -4.6432 -4.6432 -4.6358 -4.6358 -4.6256 -4.6256 -4.5976 -4.5976 -0.7082 -0.7082 -0.6508 -0.6508 -0.4906 -0.4906 -0.4806 -0.4806 -0.3599 -0.3599 -0.0381 -0.0381 0.1751 0.1751 0.5399 0.5399 0.8395 0.8395 0.8885 0.8885 0.9012 0.9012 0.9324 0.9324 1.1415 1.1415 1.1791 1.1791 1.2927 1.2927 1.3631 1.3631 1.4409 1.4409 1.6254 1.6254 1.6722 1.6722 1.7665 1.7665 1.8247 1.8247 1.9729 1.9729 2.0523 2.0523 2.1704 2.1704 2.2226 2.2226 2.2931 2.2931 2.3406 2.3406 2.4338 2.4338 2.4554 2.4554 2.5678 2.5678 2.7899 2.7899 2.8610 2.8610 2.9123 2.9123 3.1044 3.1044 3.4553 3.4553 3.6299 3.6299 4.5841 4.5841 4.6019 4.6019 4.6550 4.6550 4.6903 4.6903 4.9208 4.9208 5.0005 5.0005 5.0206 5.0206 5.0676 5.0676 5.0968 5.0968 5.1147 5.1147 7.2448 7.2448 7.4859 7.4859 7.6463 7.6463 7.7768 7.7768 8.0243 8.0243 8.2874 8.2874 8.5865 8.5865 8.7858 8.7858 8.9608 8.9608 9.1006 9.1006 9.2362 9.2362 9.2792 9.2792 9.4754 9.4754 9.7361 9.7361 9.8671 9.8671 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9569 0.9569 0.8356 0.8356 0.1385 0.1385 0.0185 0.0185 0.0050 0.0050 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 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 = 0.3333 0.2742 0.5248 ( 42009 PWs) bands (ev): -86.5549 -86.5549 -86.5547 -86.5547 -52.2553 -52.2553 -52.2553 -52.2553 -50.5528 -50.5528 -50.5528 -50.5528 -50.4921 -50.4921 -50.4921 -50.4921 -10.2609 -10.2609 -10.2277 -10.2277 -10.0144 -10.0144 -10.0029 -10.0029 -9.9646 -9.9646 -9.9363 -9.9363 -9.9114 -9.9114 -9.8885 -9.8885 -8.9997 -8.9997 -8.9952 -8.9952 -6.9500 -6.9500 -6.9490 -6.9490 -6.9453 -6.9453 -6.9436 -6.9436 -6.8854 -6.8854 -6.8847 -6.8847 -6.8697 -6.8697 -6.8654 -6.8654 -6.8344 -6.8344 -6.8324 -6.8324 -6.8136 -6.8136 -6.8015 -6.8015 -4.7651 -4.7651 -4.7629 -4.7629 -4.7589 -4.7589 -4.7571 -4.7571 -4.7543 -4.7543 -4.7508 -4.7508 -4.7272 -4.7272 -4.7251 -4.7251 -4.7040 -4.7040 -4.6959 -4.6959 -4.6629 -4.6629 -4.6591 -4.6591 -4.6542 -4.6542 -4.6477 -4.6477 -4.6455 -4.6455 -4.6415 -4.6415 -4.6167 -4.6167 -4.6071 -4.6071 -0.8452 -0.8452 -0.7626 -0.7626 -0.3894 -0.3894 -0.3193 -0.3193 -0.2097 -0.2097 -0.0696 -0.0696 0.2544 0.2544 0.4783 0.4783 0.7919 0.7919 0.8266 0.8266 0.8360 0.8360 0.9438 0.9438 1.1664 1.1664 1.2276 1.2276 1.2648 1.2648 1.3271 1.3271 1.4503 1.4503 1.4723 1.4723 1.6881 1.6881 1.7714 1.7714 1.8941 1.8941 1.9045 1.9045 2.1186 2.1186 2.1682 2.1682 2.1987 2.1987 2.2367 2.2367 2.3557 2.3557 2.4605 2.4605 2.5223 2.5223 2.6325 2.6325 2.7438 2.7438 2.8345 2.8345 3.0637 3.0637 3.1029 3.1029 3.3410 3.3410 3.6389 3.6389 4.5861 4.5861 4.6054 4.6054 4.6158 4.6158 4.6399 4.6399 4.9774 4.9774 4.9928 4.9928 5.0177 5.0177 5.0570 5.0570 5.1270 5.1270 5.1900 5.1900 7.2550 7.2550 7.3670 7.3670 7.5844 7.5844 7.7863 7.7863 7.9643 7.9643 8.0140 8.0140 8.7143 8.7143 8.8291 8.8291 8.9409 8.9409 9.0432 9.0432 9.2465 9.2465 9.2968 9.2968 9.5735 9.5735 9.7059 9.7059 10.0001 10.0001 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9751 0.9751 0.8625 0.8625 0.2594 0.2594 0.0020 0.0020 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 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 = 0.3333 0.2742 0.9183 ( 41987 PWs) bands (ev): -86.5548 -86.5548 -86.5546 -86.5546 -52.2553 -52.2553 -52.2553 -52.2553 -50.5528 -50.5528 -50.5528 -50.5528 -50.4921 -50.4921 -50.4921 -50.4921 -10.2445 -10.2445 -10.2407 -10.2407 -10.0163 -10.0163 -10.0071 -10.0071 -9.9609 -9.9609 -9.9478 -9.9478 -9.9007 -9.9007 -9.8887 -9.8887 -8.9980 -8.9980 -8.9972 -8.9972 -6.9493 -6.9493 -6.9485 -6.9485 -6.9457 -6.9457 -6.9443 -6.9443 -6.8853 -6.8853 -6.8850 -6.8850 -6.8682 -6.8682 -6.8672 -6.8672 -6.8332 -6.8332 -6.8322 -6.8322 -6.8096 -6.8096 -6.8062 -6.8062 -4.7635 -4.7635 -4.7623 -4.7623 -4.7595 -4.7595 -4.7586 -4.7586 -4.7542 -4.7542 -4.7513 -4.7513 -4.7267 -4.7267 -4.7257 -4.7257 -4.7015 -4.7015 -4.6994 -4.6994 -4.6600 -4.6600 -4.6572 -4.6572 -4.6517 -4.6517 -4.6480 -4.6480 -4.6472 -4.6472 -4.6458 -4.6458 -4.6128 -4.6128 -4.6106 -4.6106 -0.8955 -0.8955 -0.8128 -0.8128 -0.3576 -0.3576 -0.3359 -0.3359 -0.1088 -0.1088 0.0445 0.0445 0.2057 0.2057 0.4011 0.4011 0.7936 0.7936 0.8277 0.8277 0.8483 0.8483 0.9468 0.9468 1.1569 1.1569 1.2185 1.2185 1.2388 1.2388 1.3536 1.3536 1.4393 1.4393 1.4916 1.4916 1.7215 1.7215 1.8364 1.8364 1.8997 1.8997 1.9825 1.9825 2.0500 2.0500 2.0853 2.0853 2.1477 2.1477 2.1869 2.1869 2.4330 2.4330 2.5118 2.5118 2.5681 2.5681 2.6483 2.6483 2.6788 2.6788 2.7409 2.7409 2.9852 2.9852 3.1091 3.1091 3.4877 3.4877 3.6099 3.6099 4.5916 4.5916 4.6009 4.6009 4.6085 4.6085 4.6258 4.6258 4.9718 4.9718 4.9835 4.9835 5.0151 5.0151 5.0398 5.0398 5.1426 5.1426 5.1995 5.1995 7.2618 7.2618 7.3611 7.3611 7.6292 7.6292 7.7350 7.7350 7.9468 7.9468 7.9792 7.9792 8.6988 8.6988 8.7637 8.7637 8.9712 8.9712 9.0774 9.0774 9.2373 9.2373 9.2615 9.2615 9.5401 9.5401 9.6630 9.6630 10.0680 10.0681 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9946 0.9946 0.9872 0.9872 0.8833 0.8833 0.5519 0.5519 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 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 = 0.3333 0.2742-0.2624 ( 42018 PWs) bands (ev): -86.5549 -86.5549 -86.5547 -86.5547 -52.2553 -52.2553 -52.2553 -52.2553 -50.5528 -50.5528 -50.5528 -50.5528 -50.4921 -50.4921 -50.4921 -50.4921 -10.2986 -10.2986 -10.1841 -10.1841 -10.0092 -10.0092 -9.9978 -9.9978 -9.9838 -9.9838 -9.9422 -9.9422 -9.9027 -9.9027 -9.8880 -9.8880 -9.0058 -9.0058 -8.9882 -8.9882 -6.9508 -6.9508 -6.9489 -6.9489 -6.9454 -6.9454 -6.9425 -6.9425 -6.8852 -6.8852 -6.8832 -6.8832 -6.8750 -6.8750 -6.8601 -6.8601 -6.8381 -6.8381 -6.8327 -6.8327 -6.8234 -6.8234 -6.7902 -6.7902 -4.7668 -4.7668 -4.7632 -4.7632 -4.7577 -4.7577 -4.7563 -4.7563 -4.7540 -4.7540 -4.7501 -4.7501 -4.7282 -4.7282 -4.7232 -4.7232 -4.7127 -4.7127 -4.6880 -4.6880 -4.6655 -4.6655 -4.6605 -4.6605 -4.6589 -4.6589 -4.6499 -4.6499 -4.6438 -4.6438 -4.6352 -4.6352 -4.6266 -4.6266 -4.5967 -4.5967 -0.6851 -0.6851 -0.5982 -0.5982 -0.4641 -0.4641 -0.4547 -0.4547 -0.3208 -0.3208 -0.1548 -0.1548 0.3653 0.3653 0.3933 0.3933 0.8164 0.8164 0.8360 0.8360 0.8788 0.8788 0.9844 0.9844 1.1183 1.1183 1.1473 1.1473 1.3286 1.3286 1.3538 1.3538 1.4385 1.4385 1.4711 1.4711 1.5568 1.5568 1.6697 1.6697 1.8853 1.8853 1.9416 1.9416 1.9563 1.9563 2.1130 2.1130 2.3049 2.3049 2.3510 2.3510 2.3791 2.3791 2.4361 2.4361 2.5545 2.5545 2.6074 2.6074 2.7712 2.7712 2.8887 2.8887 3.0537 3.0537 3.0974 3.0974 3.4497 3.4497 3.7099 3.7099 4.5597 4.5597 4.5938 4.5938 4.6523 4.6523 4.6806 4.6806 4.9707 4.9707 4.9964 4.9964 5.0098 5.0098 5.0941 5.0941 5.1372 5.1372 5.1636 5.1636 7.1835 7.1835 7.3792 7.3792 7.5508 7.5508 7.9164 7.9164 7.9645 7.9645 8.0889 8.0889 8.6305 8.6305 8.7657 8.7657 8.9352 8.9352 9.1427 9.1427 9.2646 9.2646 9.3345 9.3345 9.5520 9.5520 9.7417 9.7417 9.8300 9.8300 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.9678 0.9678 0.9180 0.9180 0.0224 0.0224 0.0010 0.0010 0.0001 0.0001 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 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 = 0.3333 0.2742 0.1312 ( 42054 PWs) bands (ev): -86.5551 -86.5551 -86.5548 -86.5548 -52.2554 -52.2554 -52.2553 -52.2553 -50.5528 -50.5528 -50.5528 -50.5528 -50.4922 -50.4922 -50.4921 -50.4921 -10.3107 -10.3107 -10.1628 -10.1628 -10.0074 -10.0074 -9.9992 -9.9992 -9.9968 -9.9968 -9.9499 -9.9499 -9.8920 -9.8920 -9.8877 -9.8877 -9.0080 -9.0080 -8.9856 -8.9856 -6.9509 -6.9509 -6.9481 -6.9481 -6.9460 -6.9460 -6.9423 -6.9423 -6.8844 -6.8844 -6.8821 -6.8821 -6.8779 -6.8779 -6.8581 -6.8581 -6.8407 -6.8407 -6.8324 -6.8324 -6.8261 -6.8261 -6.7863 -6.7863 -4.7669 -4.7669 -4.7627 -4.7627 -4.7578 -4.7578 -4.7567 -4.7567 -4.7537 -4.7537 -4.7499 -4.7499 -4.7279 -4.7279 -4.7221 -4.7221 -4.7172 -4.7172 -4.6859 -4.6859 -4.6665 -4.6665 -4.6609 -4.6609 -4.6577 -4.6577 -4.6529 -4.6529 -4.6435 -4.6435 -4.6332 -4.6332 -4.6295 -4.6295 -4.5929 -4.5929 -0.6191 -0.6191 -0.5479 -0.5479 -0.4825 -0.4825 -0.4665 -0.4665 -0.4044 -0.4044 -0.1158 -0.1158 0.3077 0.3077 0.4031 0.4031 0.8161 0.8161 0.8356 0.8356 0.8989 0.8989 1.0185 1.0185 1.0952 1.0952 1.1227 1.1227 1.3315 1.3315 1.3615 1.3615 1.4226 1.4226 1.4920 1.4920 1.5254 1.5254 1.6512 1.6512 1.7275 1.7275 1.8722 1.8722 2.0667 2.0667 2.2381 2.2381 2.3238 2.3238 2.3705 2.3705 2.3721 2.3721 2.4258 2.4258 2.5142 2.5142 2.5940 2.5940 2.7652 2.7652 2.7736 2.7736 3.0841 3.0841 3.0882 3.0882 3.6492 3.6492 3.7385 3.7385 4.5434 4.5434 4.5927 4.5927 4.6683 4.6683 4.6866 4.6866 4.9645 4.9645 4.9794 4.9794 4.9960 4.9960 5.1178 5.1178 5.1505 5.1505 5.1587 5.1587 7.1074 7.1074 7.3888 7.3888 7.6035 7.6035 7.8763 7.8763 8.0434 8.0434 8.1801 8.1801 8.5699 8.5699 8.6614 8.6614 8.8588 8.8588 9.0981 9.0981 9.2424 9.2424 9.3318 9.3318 9.4982 9.4982 9.6846 9.6846 9.8462 9.8462 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.9905 0.9905 0.9687 0.9687 0.0040 0.0040 0.0004 0.0004 0.0002 0.0002 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 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 = 0.3333-0.4053-0.0000 ( 42006 PWs) bands (ev): -86.5548 -86.5548 -86.5547 -86.5547 -52.2553 -52.2553 -52.2553 -52.2553 -50.5528 -50.5528 -50.5528 -50.5528 -50.4921 -50.4921 -50.4921 -50.4921 -10.2760 -10.2760 -10.2182 -10.2182 -10.0094 -10.0094 -10.0033 -10.0033 -9.9538 -9.9538 -9.9474 -9.9474 -9.9001 -9.9001 -9.8969 -9.8969 -9.0036 -9.0036 -8.9921 -8.9921 -6.9500 -6.9500 -6.9489 -6.9489 -6.9454 -6.9454 -6.9438 -6.9438 -6.8854 -6.8854 -6.8846 -6.8846 -6.8701 -6.8701 -6.8653 -6.8653 -6.8342 -6.8342 -6.8327 -6.8327 -6.8138 -6.8138 -6.8012 -6.8012 -4.7655 -4.7655 -4.7632 -4.7632 -4.7586 -4.7586 -4.7571 -4.7571 -4.7551 -4.7551 -4.7504 -4.7504 -4.7273 -4.7273 -4.7249 -4.7249 -4.7045 -4.7045 -4.6953 -4.6953 -4.6628 -4.6628 -4.6596 -4.6596 -4.6536 -4.6536 -4.6480 -4.6480 -4.6451 -4.6451 -4.6416 -4.6416 -4.6172 -4.6172 -4.6063 -4.6063 -0.8827 -0.8827 -0.7644 -0.7644 -0.4004 -0.4004 -0.3182 -0.3182 -0.2235 -0.2235 0.0684 0.0684 0.0749 0.0749 0.5588 0.5588 0.8039 0.8039 0.8122 0.8122 0.8982 0.8982 0.9449 0.9449 1.1238 1.1238 1.1381 1.1381 1.2970 1.2970 1.3674 1.3674 1.4043 1.4043 1.6169 1.6169 1.7280 1.7280 1.7850 1.7850 1.8431 1.8431 1.9403 1.9403 2.0586 2.0586 2.2147 2.2147 2.3000 2.3000 2.3183 2.3183 2.3340 2.3340 2.3921 2.3921 2.5189 2.5189 2.5607 2.5607 2.6674 2.6674 2.8362 2.8362 2.9722 2.9722 3.1811 3.1811 3.3500 3.3500 3.5935 3.5935 4.5920 4.5920 4.6105 4.6105 4.6229 4.6229 4.6369 4.6369 4.9510 4.9510 4.9907 4.9907 5.0178 5.0178 5.0653 5.0653 5.0976 5.0976 5.1369 5.1369 7.3083 7.3083 7.3859 7.3859 7.6513 7.6513 7.7159 7.7159 7.9678 7.9678 8.1521 8.1521 8.6715 8.6715 8.7995 8.7995 8.9140 8.9140 9.0447 9.0447 9.1687 9.1687 9.3310 9.3310 9.5533 9.5533 9.7722 9.7722 10.0560 10.0560 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.9786 0.9786 0.8617 0.8617 0.1591 0.1591 0.0174 0.0174 0.0010 0.0010 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 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 = 0.3333-0.4053 0.3936 ( 42012 PWs) bands (ev): -86.5548 -86.5548 -86.5548 -86.5548 -52.2553 -52.2553 -52.2553 -52.2553 -50.5528 -50.5528 -50.5528 -50.5528 -50.4921 -50.4921 -50.4921 -50.4921 -10.2587 -10.2587 -10.2379 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2.4194 2.4194 2.4579 2.4579 2.5526 2.5526 2.5946 2.5946 2.9038 2.9038 2.9627 2.9627 3.1248 3.1248 3.1657 3.1657 3.2087 3.2087 3.3920 3.3920 4.5690 4.5690 4.5966 4.5966 4.6434 4.6434 4.6636 4.6636 4.9816 4.9816 5.0191 5.0191 5.0319 5.0319 5.0650 5.0650 5.1181 5.1181 5.1417 5.1417 7.2550 7.2550 7.4213 7.4213 7.5364 7.5364 7.8376 7.8376 7.9845 7.9845 8.0960 8.0960 8.7530 8.7530 8.8372 8.8372 8.9984 8.9984 9.0372 9.0372 9.2037 9.2037 9.4412 9.4412 9.5525 9.5525 9.7677 9.7677 9.8827 9.8828 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9889 0.9889 0.8500 0.8500 0.6877 0.6877 0.1624 0.1624 0.0039 0.0039 0.0007 0.0007 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 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 = 0.3333-0.4053-0.7871 ( 42000 PWs) bands (ev): -86.5549 -86.5549 -86.5547 -86.5547 -52.2553 -52.2553 -52.2553 -52.2553 -50.5528 -50.5528 -50.5528 -50.5528 -50.4921 -50.4921 -50.4921 -50.4921 -10.2909 -10.2909 -10.1858 -10.1858 -10.0121 -10.0121 -9.9971 -9.9971 -9.9867 -9.9867 -9.9506 -9.9506 -9.8999 -9.8999 -9.8852 -9.8852 -9.0040 -9.0040 -8.9892 -8.9892 -6.9509 -6.9509 -6.9491 -6.9491 -6.9455 -6.9455 -6.9417 -6.9417 -6.8854 -6.8854 -6.8828 -6.8828 -6.8751 -6.8751 -6.8598 -6.8598 -6.8384 -6.8384 -6.8326 -6.8326 -6.8233 -6.8233 -6.7904 -6.7904 -4.7667 -4.7667 -4.7631 -4.7631 -4.7587 -4.7587 -4.7564 -4.7564 -4.7539 -4.7539 -4.7483 -4.7483 -4.7284 -4.7284 -4.7230 -4.7230 -4.7129 -4.7129 -4.6880 -4.6880 -4.6659 -4.6659 -4.6603 -4.6603 -4.6588 -4.6588 -4.6500 -4.6500 -4.6440 -4.6440 -4.6353 -4.6353 -4.6263 -4.6263 -4.5970 -4.5970 -0.6803 -0.6803 -0.5675 -0.5675 -0.4494 -0.4494 -0.4358 -0.4358 -0.2837 -0.2837 -0.2012 -0.2012 0.2809 0.2809 0.5361 0.5361 0.7478 0.7478 0.7888 0.7888 0.8636 0.8636 1.0100 1.0100 1.0988 1.0988 1.2083 1.2083 1.2589 1.2589 1.3821 1.3821 1.4117 1.4117 1.4413 1.4413 1.4852 1.4852 1.6344 1.6344 1.8268 1.8268 1.9109 1.9109 2.0033 2.0033 2.0852 2.0852 2.3326 2.3326 2.3928 2.3928 2.4241 2.4241 2.4334 2.4334 2.5849 2.5849 2.6588 2.6588 2.7179 2.7179 2.9074 2.9074 3.0528 3.0528 3.2051 3.2051 3.4328 3.4328 3.7148 3.7148 4.5606 4.5606 4.5929 4.5929 4.6486 4.6486 4.6741 4.6741 4.9615 4.9615 5.0027 5.0027 5.0168 5.0168 5.1085 5.1085 5.1589 5.1589 5.1846 5.1846 7.1792 7.1792 7.2896 7.2896 7.5552 7.5552 7.7879 7.7879 7.9933 7.9933 8.0557 8.0557 8.6651 8.6651 8.7578 8.7578 8.9128 8.9128 9.2015 9.2015 9.2975 9.2975 9.3495 9.3495 9.5635 9.5635 9.7618 9.7618 9.8537 9.8537 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9498 0.9498 0.8702 0.8702 0.0079 0.0079 0.0002 0.0002 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 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 5.0427 ev ! total energy = -1607.86745360 Ry Harris-Foulkes estimate = -1607.86745360 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -833.35893222 Ry hartree contribution = 507.06221108 Ry xc contribution = -358.92700898 Ry ewald contribution = -922.64129190 Ry smearing contrib. (-TS) = -0.00243158 Ry convergence has been achieved in 41 iterations Writing output data file Tl3CoCl5.save init_run : 18.79s CPU 19.40s WALL ( 1 calls) electrons : 2246.36s CPU 2281.33s WALL ( 1 calls) Called by init_run: wfcinit : 18.11s CPU 18.59s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 1894.19s CPU 1923.39s WALL ( 42 calls) sum_band : 337.98s CPU 341.81s WALL ( 42 calls) v_of_rho : 0.98s CPU 1.05s WALL ( 42 calls) v_h : 0.08s CPU 0.09s WALL ( 42 calls) v_xc : 0.90s CPU 0.95s WALL ( 42 calls) newd : 12.49s CPU 14.37s WALL ( 42 calls) mix_rho : 0.72s CPU 0.75s WALL ( 42 calls) Called by c_bands: init_us_2 : 5.81s CPU 5.81s WALL ( 1530 calls) cegterg : 1796.20s CPU 1824.57s WALL ( 756 calls) Called by sum_band: sum_band:bec : 16.41s CPU 16.42s WALL ( 756 calls) addusdens : 5.66s CPU 7.61s WALL ( 42 calls) Called by *egterg: h_psi : 1343.23s CPU 1352.98s WALL ( 2566 calls) s_psi : 118.00s CPU 117.89s WALL ( 2566 calls) g_psi : 2.08s CPU 2.13s WALL ( 1792 calls) cdiaghg : 142.78s CPU 143.18s WALL ( 2530 calls) cegterg:over : 73.76s CPU 73.76s WALL ( 1792 calls) cegterg:upda : 61.72s CPU 61.57s WALL ( 1792 calls) cegterg:last : 28.96s CPU 28.96s WALL ( 756 calls) cdiaghg:chol : 7.46s CPU 7.56s WALL ( 2530 calls) cdiaghg:inve : 6.11s CPU 6.04s WALL ( 2530 calls) cdiaghg:para : 12.02s CPU 12.18s WALL ( 5060 calls) Called by h_psi: h_psi:vloc : 1129.64s CPU 1137.90s WALL ( 2566 calls) h_psi:vnl : 208.97s CPU 210.46s WALL ( 2566 calls) add_vuspsi : 107.50s CPU 109.00s WALL ( 2566 calls) General routines calbec : 146.00s CPU 145.95s WALL ( 3322 calls) fft : 2.59s CPU 2.75s WALL ( 800 calls) fftw : 1322.23s CPU 1333.53s WALL ( 1812788 calls) Parallel routines fft_scatter : 556.96s CPU 561.26s WALL ( 1813588 calls) PWSCF : 38m14.19s CPU 39m 3.37s WALL This run was terminated on: 10: 8: 8 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=