Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:26:22 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 43 19 5 4507 1309 197 Max 44 20 6 4518 1346 212 Sum 3127 1381 393 324871 95435 14643 bravais-lattice index = 14 lattice parameter (alat) = 8.3583 a.u. unit-cell volume = 2266.6121 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 416.0000 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)= 8.358258 celldm(2)= 1.348180 celldm(3)= 2.879267 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.348180 0.000000 ) a(3) = ( 0.000000 0.000000 2.879267 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.741741 -0.000000 ) b(3) = ( 0.000000 0.000000 0.347311 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 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 Hg 12.00 200.59000 Hg( 1.00) Cl 7.00 35.45300 Cl( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4396337 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4396337 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1157702), wk = 0.0277778 k( 3) = ( 0.0000000 0.1854352 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.1854352 0.1157702), wk = 0.0277778 k( 5) = ( 0.0000000 -0.3708704 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.3708704 0.1157702), wk = 0.0277778 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.1157702), wk = 0.0555556 k( 9) = ( 0.1666667 0.1854352 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1854352 0.1157702), wk = 0.0555556 k( 11) = ( 0.1666667 -0.3708704 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.3708704 0.1157702), wk = 0.0555556 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 -0.0000000 0.1157702), wk = 0.0555556 k( 15) = ( 0.3333333 0.1854352 -0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.1854352 0.1157702), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3708704 0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.3708704 0.1157702), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.1157702), wk = 0.0277778 k( 21) = ( -0.5000000 0.1854352 0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.1854352 0.1157702), wk = 0.0277778 k( 23) = ( -0.5000000 -0.3708704 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.3708704 0.1157702), wk = 0.0277778 k( 25) = ( 0.0000000 0.1854352 -0.1157702), wk = 0.0277778 k( 26) = ( -0.1666667 0.1854352 -0.1157702), wk = 0.0555556 k( 27) = ( -0.3333333 0.1854352 -0.1157702), wk = 0.0555556 k( 28) = ( 0.5000000 0.1854352 -0.1157702), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0277778 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 7) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2500000 0.3333333), wk = 0.0555556 k( 11) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0555556 k( 15) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.2500000 0.3333333), wk = 0.0555556 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0277778 k( 21) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0277778 k( 23) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 k( 25) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0277778 k( 26) = ( -0.1666667 0.2500000 -0.3333333), wk = 0.0555556 k( 27) = ( -0.3333333 0.2500000 -0.3333333), wk = 0.0555556 k( 28) = ( 0.5000000 0.2500000 -0.3333333), wk = 0.0277778 Dense grid: 324871 G-vectors FFT dimensions: ( 60, 75, 160) Smooth grid: 95435 G-vectors FFT dimensions: ( 40, 50, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 332, 124) NL pseudopotentials 1.03 Mb ( 166, 408) Each V/rho on FFT grid 0.21 Mb ( 13500) Each G-vector array 0.03 Mb ( 4509) G-vector shells 0.02 Mb ( 2276) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.51 Mb ( 332, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.54 Mb ( 408, 2, 124) Arrays for rho mixing 1.65 Mb ( 13500, 8) Initial potential from superposition of free atoms starting charge 103.99963, renormalised to 104.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 8.8 secs per-process dynamical memory: 56.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.20E-04, avg # of iterations = 3.6 total cpu time spent up to now is 41.7 secs total energy = -675.57700087 Ry Harris-Foulkes estimate = -676.14383780 Ry estimated scf accuracy < 0.72373750 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-04, avg # of iterations = 3.8 total cpu time spent up to now is 62.7 secs total energy = -675.80300342 Ry Harris-Foulkes estimate = -676.04973929 Ry estimated scf accuracy < 0.43402127 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-04, avg # of iterations = 2.1 total cpu time spent up to now is 78.4 secs total energy = -675.90564742 Ry Harris-Foulkes estimate = -675.90758072 Ry estimated scf accuracy < 0.00473638 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-06, avg # of iterations = 6.5 total cpu time spent up to now is 107.4 secs total energy = -675.91067235 Ry Harris-Foulkes estimate = -675.91166507 Ry estimated scf accuracy < 0.00191820 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 4.8 total cpu time spent up to now is 125.6 secs total energy = -675.91087645 Ry Harris-Foulkes estimate = -675.91095605 Ry estimated scf accuracy < 0.00015886 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 4.0 total cpu time spent up to now is 149.7 secs total energy = -675.91097622 Ry Harris-Foulkes estimate = -675.91099599 Ry estimated scf accuracy < 0.00004722 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-08, avg # of iterations = 2.0 total cpu time spent up to now is 164.3 secs total energy = -675.91098222 Ry Harris-Foulkes estimate = -675.91098538 Ry estimated scf accuracy < 0.00000660 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-09, avg # of iterations = 4.0 total cpu time spent up to now is 183.1 secs total energy = -675.91098383 Ry Harris-Foulkes estimate = -675.91098388 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-11, avg # of iterations = 4.9 total cpu time spent up to now is 209.8 secs total energy = -675.91098392 Ry Harris-Foulkes estimate = -675.91098394 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-11, avg # of iterations = 2.0 total cpu time spent up to now is 224.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11905 PWs) bands (ev): -11.9527 -11.9527 -11.8324 -11.8324 -11.6611 -11.6611 -11.6463 -11.6463 -10.9061 -10.9061 -10.8492 -10.8492 -10.7006 -10.7006 -10.5788 -10.5788 -4.5357 -4.5357 -4.3792 -4.3792 -4.3399 -4.3399 -4.2986 -4.2986 -3.5966 -3.5966 -3.5459 -3.5459 -3.5401 -3.5401 -3.4646 -3.4646 -3.1729 -3.1729 -3.0680 -3.0680 -3.0352 -3.0352 -2.9778 -2.9778 -2.2555 -2.2555 -2.2135 -2.2135 -2.1615 -2.1615 -2.1225 -2.1225 -1.4781 -1.4781 -1.4554 -1.4554 -1.4449 -1.4449 -1.4000 -1.4000 -0.4398 -0.4398 -0.2805 -0.2805 -0.2581 -0.2581 -0.0513 -0.0513 0.1928 0.1928 0.2736 0.2736 0.4051 0.4051 0.7651 0.7651 0.7670 0.7670 0.8435 0.8435 0.8574 0.8574 1.6751 1.6751 1.8252 1.8252 1.8640 1.8640 1.8813 1.8813 2.0187 2.0187 2.0788 2.0788 2.0933 2.0933 2.2774 2.2774 2.2817 2.2817 2.3743 2.3743 2.4621 2.4621 2.5217 2.5217 2.6713 2.6713 6.1000 6.1000 7.0326 7.0326 7.1160 7.1160 7.3943 7.3943 7.8994 7.8994 8.2468 8.2468 8.2484 8.2484 8.3646 8.3646 8.6239 8.6239 9.6414 9.6414 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1158 ( 11898 PWs) bands (ev): -11.9284 -11.9284 -11.8703 -11.8703 -11.6496 -11.6496 -11.6444 -11.6444 -10.8955 -10.8955 -10.8662 -10.8662 -10.6666 -10.6666 -10.6063 -10.6063 -4.5006 -4.5006 -4.4245 -4.4245 -4.3240 -4.3240 -4.3012 -4.3012 -3.5914 -3.5914 -3.5739 -3.5739 -3.5056 -3.5056 -3.4758 -3.4758 -3.1458 -3.1458 -3.0811 -3.0811 -3.0423 -3.0423 -2.9969 -2.9969 -2.2462 -2.2462 -2.2259 -2.2259 -2.1514 -2.1514 -2.1319 -2.1319 -1.4685 -1.4685 -1.4582 -1.4582 -1.4370 -1.4370 -1.4140 -1.4140 -0.4512 -0.4512 -0.4288 -0.4288 0.0255 0.0255 0.0527 0.0527 0.1991 0.1991 0.2568 0.2568 0.3060 0.3060 0.4095 0.4095 0.7970 0.7970 0.8257 0.8257 1.2503 1.2503 1.6133 1.6133 1.7331 1.7331 1.7882 1.7882 1.9147 1.9147 1.9980 1.9980 2.1017 2.1017 2.1572 2.1572 2.1712 2.1712 2.2866 2.2866 2.3996 2.3996 2.4650 2.4650 2.5711 2.5711 2.6439 2.6439 6.3164 6.3164 6.7924 6.7924 7.1547 7.1547 7.3645 7.3645 8.0160 8.0160 8.1812 8.1812 8.2908 8.2908 8.3408 8.3408 8.7117 8.7117 9.0810 9.0810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1854-0.0000 ( 11910 PWs) bands (ev): -11.9086 -11.9086 -11.8029 -11.8029 -11.6920 -11.6920 -11.6800 -11.6800 -10.8846 -10.8846 -10.8118 -10.8118 -10.7374 -10.7374 -10.6207 -10.6207 -4.5090 -4.5090 -4.3867 -4.3867 -4.3553 -4.3553 -4.3169 -4.3169 -3.5771 -3.5771 -3.5387 -3.5387 -3.5326 -3.5326 -3.4829 -3.4829 -3.1482 -3.1482 -3.0744 -3.0744 -3.0231 -3.0231 -2.9835 -2.9835 -2.2370 -2.2370 -2.1960 -2.1960 -2.1613 -2.1613 -2.1359 -2.1359 -1.4520 -1.4520 -1.4448 -1.4448 -1.4161 -1.4161 -1.4070 -1.4070 -0.5170 -0.5170 -0.2460 -0.2460 -0.1887 -0.1887 0.0527 0.0527 0.1356 0.1356 0.3968 0.3968 0.4162 0.4162 0.4548 0.4548 0.5604 0.5604 0.8982 0.8982 1.1129 1.1129 1.6821 1.6821 1.7671 1.7671 1.8112 1.8112 1.8480 1.8480 1.9662 1.9662 2.0583 2.0583 2.1278 2.1278 2.1944 2.1944 2.2815 2.2815 2.3342 2.3342 2.4010 2.4010 2.4529 2.4529 2.5296 2.5296 6.3588 6.3588 7.0589 7.0589 7.2622 7.2622 7.4721 7.4721 8.2304 8.2304 8.4490 8.4490 8.5085 8.5085 8.6584 8.6584 8.9467 8.9467 9.5826 9.5826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1854 0.1158 ( 11921 PWs) bands (ev): -11.8868 -11.8868 -11.8354 -11.8354 -11.6856 -11.6856 -11.6780 -11.6780 -10.8684 -10.8684 -10.8314 -10.8314 -10.7053 -10.7053 -10.6473 -10.6473 -4.4805 -4.4805 -4.4090 -4.4090 -4.3564 -4.3564 -4.3188 -4.3188 -3.5746 -3.5746 -3.5548 -3.5548 -3.5122 -3.5122 -3.4890 -3.4890 -3.1246 -3.1246 -3.0643 -3.0643 -3.0489 -3.0489 -3.0026 -3.0026 -2.2283 -2.2283 -2.2081 -2.2081 -2.1601 -2.1601 -2.1386 -2.1386 -1.4487 -1.4487 -1.4431 -1.4431 -1.4295 -1.4295 -1.3970 -1.3970 -0.4779 -0.4779 -0.3703 -0.3703 0.0123 0.0123 0.0766 0.0766 0.1116 0.1116 0.3029 0.3029 0.3678 0.3678 0.4057 0.4057 0.6815 0.6815 0.8224 0.8224 1.2669 1.2669 1.5479 1.5479 1.7310 1.7310 1.8216 1.8216 1.8572 1.8572 1.9671 1.9671 2.0748 2.0748 2.1298 2.1298 2.1955 2.1955 2.2700 2.2700 2.3445 2.3445 2.4146 2.4146 2.4522 2.4522 2.5195 2.5195 6.5550 6.5550 6.9847 6.9847 7.1798 7.1798 7.4045 7.4045 8.2384 8.2384 8.4368 8.4368 8.5474 8.5474 8.6393 8.6393 9.0157 9.0157 9.2587 9.2587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3709 0.0000 ( 11912 PWs) bands (ev): -11.8011 -11.8011 -11.8011 -11.8011 -11.7363 -11.7363 -11.7363 -11.7363 -10.8185 -10.8185 -10.8185 -10.8185 -10.7184 -10.7184 -10.7184 -10.7184 -4.4436 -4.4436 -4.4436 -4.4436 -4.3476 -4.3476 -4.3476 -4.3476 -3.5389 -3.5389 -3.5389 -3.5389 -3.5189 -3.5189 -3.5189 -3.5189 -3.1019 -3.1019 -3.1019 -3.1019 -3.0004 -3.0004 -3.0004 -3.0004 -2.1938 -2.1938 -2.1938 -2.1938 -2.1605 -2.1605 -2.1605 -2.1605 -1.4307 -1.4307 -1.4307 -1.4307 -1.3951 -1.3951 -1.3951 -1.3951 -0.2938 -0.2938 -0.2938 -0.2938 -0.1365 -0.1365 -0.1365 -0.1365 0.0455 0.0455 0.0455 0.0455 0.4483 0.4483 0.4483 0.4483 1.0699 1.0699 1.0699 1.0699 1.2135 1.2135 1.2135 1.2135 1.6889 1.6889 1.6889 1.6889 1.9573 1.9573 1.9573 1.9573 2.0482 2.0482 2.0482 2.0482 2.2338 2.2338 2.2338 2.2338 2.2659 2.2659 2.2659 2.2659 2.4422 2.4422 2.4422 2.4422 6.8710 6.8710 6.8710 6.8710 7.4847 7.4847 7.4847 7.4847 8.6147 8.6147 8.6147 8.6147 8.8603 8.8603 8.8603 8.8603 9.6016 9.6016 9.6016 9.6016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3709 0.1158 ( 11920 PWs) bands (ev): -11.7860 -11.7860 -11.7860 -11.7860 -11.7536 -11.7536 -11.7536 -11.7536 -10.7925 -10.7925 -10.7925 -10.7925 -10.7424 -10.7424 -10.7424 -10.7424 -4.4258 -4.4258 -4.4258 -4.4258 -4.3638 -4.3638 -4.3638 -4.3638 -3.5383 -3.5383 -3.5383 -3.5383 -3.5191 -3.5191 -3.5191 -3.5191 -3.0830 -3.0830 -3.0830 -3.0830 -3.0243 -3.0243 -3.0243 -3.0243 -2.1885 -2.1885 -2.1885 -2.1885 -2.1690 -2.1690 -2.1690 -2.1690 -1.4293 -1.4293 -1.4293 -1.4293 -1.3980 -1.3980 -1.3980 -1.3980 -0.2616 -0.2616 -0.2616 -0.2616 -0.1702 -0.1702 -0.1702 -0.1702 0.1407 0.1407 0.1407 0.1407 0.3503 0.3503 0.3503 0.3503 1.0997 1.0997 1.0997 1.0997 1.1700 1.1700 1.1700 1.1700 1.7585 1.7585 1.7585 1.7585 1.9151 1.9151 1.9151 1.9151 2.0610 2.0610 2.0611 2.0611 2.1930 2.1930 2.1930 2.1930 2.3233 2.3233 2.3233 2.3233 2.4047 2.4047 2.4047 2.4047 7.0172 7.0172 7.0172 7.0172 7.3226 7.3226 7.3226 7.3226 8.6209 8.6209 8.6209 8.6209 8.8528 8.8528 8.8528 8.8528 9.6322 9.6322 9.6322 9.6322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 11920 PWs) bands (ev): -11.9002 -11.9002 -11.8019 -11.8019 -11.6401 -11.6401 -11.6243 -11.6243 -10.9237 -10.9237 -10.8421 -10.8421 -10.7235 -10.7235 -10.6266 -10.6266 -4.4892 -4.4892 -4.3756 -4.3756 -4.2837 -4.2837 -4.2740 -4.2740 -3.5752 -3.5752 -3.5420 -3.5420 -3.5283 -3.5283 -3.4731 -3.4731 -3.1313 -3.1313 -3.0641 -3.0641 -2.9842 -2.9842 -2.9622 -2.9622 -2.2399 -2.2399 -2.2022 -2.2022 -2.1523 -2.1523 -2.1271 -2.1271 -1.4859 -1.4859 -1.4757 -1.4757 -1.4420 -1.4420 -1.4263 -1.4263 -0.5456 -0.5456 -0.3895 -0.3895 -0.3060 -0.3060 0.0625 0.0625 0.1144 0.1144 0.1795 0.1795 0.4403 0.4403 0.6960 0.6960 0.7074 0.7074 0.8953 0.8953 0.9000 0.9000 1.4900 1.4900 1.5848 1.5848 1.7047 1.7047 1.8165 1.8165 1.9429 1.9429 2.0141 2.0141 2.0451 2.0451 2.1253 2.1253 2.2628 2.2628 2.3569 2.3569 2.3808 2.3808 2.4015 2.4015 2.5239 2.5239 6.4289 6.4289 7.2688 7.2688 7.2968 7.2968 7.5112 7.5112 8.1265 8.1265 8.6821 8.6821 8.7687 8.7687 8.8856 8.8856 9.0744 9.0744 9.7511 9.7511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1158 ( 11921 PWs) bands (ev): -11.8793 -11.8793 -11.8311 -11.8311 -11.6332 -11.6332 -11.6248 -11.6248 -10.9045 -10.9045 -10.8638 -10.8638 -10.6970 -10.6970 -10.6490 -10.6490 -4.4584 -4.4584 -4.3976 -4.3976 -4.2911 -4.2911 -4.2735 -4.2735 -3.5717 -3.5717 -3.5594 -3.5594 -3.5052 -3.5052 -3.4820 -3.4820 -3.1085 -3.1085 -3.0660 -3.0660 -3.0020 -3.0020 -2.9768 -2.9768 -2.2321 -2.2321 -2.2140 -2.2140 -2.1447 -2.1447 -2.1320 -2.1320 -1.4830 -1.4830 -1.4762 -1.4762 -1.4389 -1.4389 -1.4306 -1.4306 -0.5267 -0.5267 -0.4565 -0.4565 -0.1485 -0.1485 0.0378 0.0378 0.1379 0.1379 0.2383 0.2383 0.3177 0.3177 0.5208 0.5208 0.7303 0.7303 0.7494 0.7494 1.2855 1.2855 1.4777 1.4777 1.5459 1.5459 1.6493 1.6493 1.7577 1.7577 1.8725 1.8725 2.0706 2.0706 2.1313 2.1313 2.1974 2.1974 2.2367 2.2367 2.2891 2.2891 2.3436 2.3436 2.4454 2.4454 2.5000 2.5000 6.6024 6.6024 7.0009 7.0009 7.3660 7.3660 7.5014 7.5014 8.2700 8.2700 8.5527 8.5527 8.8090 8.8090 8.8669 8.8669 9.0970 9.0970 9.3020 9.3020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1854-0.0000 ( 11928 PWs) bands (ev): -11.8609 -11.8609 -11.7761 -11.7761 -11.6639 -11.6639 -11.6584 -11.6584 -10.8981 -10.8981 -10.8141 -10.8141 -10.7562 -10.7562 -10.6608 -10.6608 -4.4650 -4.4650 -4.3772 -4.3772 -4.3053 -4.3053 -4.2863 -4.2863 -3.5592 -3.5592 -3.5349 -3.5349 -3.5211 -3.5211 -3.4839 -3.4839 -3.1116 -3.1116 -3.0596 -3.0596 -2.9907 -2.9907 -2.9690 -2.9690 -2.2255 -2.2255 -2.1856 -2.1856 -2.1552 -2.1552 -2.1365 -2.1365 -1.4664 -1.4664 -1.4494 -1.4494 -1.4263 -1.4263 -1.4186 -1.4186 -0.5780 -0.5780 -0.4006 -0.4006 -0.3695 -0.3695 -0.1159 -0.1159 -0.0006 -0.0006 0.3660 0.3660 0.4580 0.4580 0.5873 0.5873 0.6406 0.6406 0.9298 0.9298 1.0896 1.0896 1.5054 1.5054 1.5798 1.5798 1.6931 1.6931 1.7912 1.7912 1.9135 1.9135 1.9420 1.9420 2.0305 2.0305 2.1016 2.1016 2.2753 2.2753 2.3116 2.3116 2.3788 2.3788 2.4251 2.4251 2.5861 2.5861 6.6318 6.6318 7.2564 7.2564 7.3693 7.3693 7.5425 7.5425 8.3847 8.3847 8.8181 8.8181 8.8894 8.8895 9.1001 9.1001 9.3128 9.3128 9.6808 9.6819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1854 0.1158 ( 11946 PWs) bands (ev): -11.8421 -11.8421 -11.8000 -11.8000 -11.6634 -11.6634 -11.6567 -11.6567 -10.8776 -10.8776 -10.8356 -10.8356 -10.7304 -10.7304 -10.6830 -10.6830 -4.4395 -4.4395 -4.3835 -4.3835 -4.3208 -4.3208 -4.2879 -4.2879 -3.5581 -3.5581 -3.5427 -3.5427 -3.5100 -3.5100 -3.4880 -3.4880 -3.0927 -3.0927 -3.0527 -3.0527 -3.0116 -3.0116 -2.9836 -2.9836 -2.2173 -2.2173 -2.1979 -2.1979 -2.1512 -2.1512 -2.1396 -2.1396 -1.4691 -1.4691 -1.4467 -1.4467 -1.4312 -1.4312 -1.4141 -1.4141 -0.5554 -0.5554 -0.4819 -0.4819 -0.2225 -0.2225 -0.1279 -0.1279 0.0559 0.0559 0.2698 0.2698 0.4078 0.4078 0.5003 0.5003 0.7558 0.7558 0.8607 0.8607 1.2001 1.2001 1.3842 1.3842 1.5924 1.5924 1.6664 1.6664 1.8562 1.8562 1.9174 1.9174 2.0026 2.0026 2.0875 2.0875 2.1520 2.1520 2.1889 2.1889 2.2602 2.2602 2.3175 2.3175 2.4956 2.4956 2.5633 2.5633 6.7803 6.7803 7.1203 7.1203 7.3511 7.3511 7.5007 7.5007 8.4498 8.4498 8.7147 8.7147 8.9665 8.9665 9.0693 9.0693 9.3324 9.3324 9.4750 9.4750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.3709 0.0000 ( 11938 PWs) bands (ev): -11.7694 -11.7694 -11.7666 -11.7666 -11.7095 -11.7095 -11.7066 -11.7066 -10.8325 -10.8325 -10.8293 -10.8293 -10.7419 -10.7419 -10.7385 -10.7385 -4.4092 -4.4092 -4.4091 -4.4091 -4.3251 -4.3251 -4.3014 -4.3014 -3.5320 -3.5320 -3.5306 -3.5306 -3.5187 -3.5187 -3.4991 -3.4991 -3.0771 -3.0771 -3.0705 -3.0705 -2.9934 -2.9934 -2.9786 -2.9786 -2.1964 -2.1964 -2.1778 -2.1778 -2.1602 -2.1602 -2.1508 -2.1508 -1.4408 -1.4408 -1.4348 -1.4348 -1.4075 -1.4075 -1.4038 -1.4038 -0.4679 -0.4679 -0.4600 -0.4600 -0.3780 -0.3780 -0.3335 -0.3335 -0.0041 -0.0041 0.0262 0.0262 0.5119 0.5119 0.5265 0.5265 0.9352 0.9352 0.9994 0.9994 1.2962 1.2962 1.3597 1.3597 1.5503 1.5503 1.6037 1.6037 1.7561 1.7561 1.8098 1.8098 2.0430 2.0430 2.0701 2.0701 2.1777 2.1777 2.1943 2.1943 2.3269 2.3269 2.3543 2.3543 2.4607 2.4607 2.5058 2.5058 7.0524 7.0524 7.0590 7.0590 7.5154 7.5154 7.5198 7.5198 8.7482 8.7482 8.7587 8.7587 9.1485 9.1485 9.2216 9.2216 9.6343 9.6343 9.7778 9.7778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.3709 0.1158 ( 11938 PWs) bands (ev): -11.7554 -11.7554 -11.7526 -11.7526 -11.7256 -11.7256 -11.7227 -11.7227 -10.8089 -10.8089 -10.8059 -10.8059 -10.7637 -10.7637 -10.7601 -10.7601 -4.3917 -4.3917 -4.3901 -4.3901 -4.3430 -4.3430 -4.3180 -4.3180 -3.5312 -3.5312 -3.5292 -3.5292 -3.5197 -3.5197 -3.4997 -3.4997 -3.0656 -3.0656 -3.0515 -3.0515 -3.0087 -3.0087 -3.0024 -3.0024 -2.1895 -2.1895 -2.1720 -2.1720 -2.1695 -2.1695 -2.1584 -2.1584 -1.4397 -1.4397 -1.4341 -1.4341 -1.4096 -1.4096 -1.4062 -1.4062 -0.4489 -0.4489 -0.4393 -0.4393 -0.4038 -0.4038 -0.3578 -0.3578 0.1211 0.1211 0.1421 0.1421 0.3832 0.3832 0.3915 0.3915 0.9925 0.9925 1.0465 1.0465 1.1420 1.1420 1.1866 1.1866 1.7199 1.7199 1.7424 1.7424 1.8495 1.8495 1.8859 1.8859 1.9836 1.9836 1.9923 1.9923 2.1501 2.1501 2.1715 2.1715 2.3439 2.3439 2.3603 2.3603 2.4387 2.4387 2.4808 2.4808 7.1535 7.1535 7.1602 7.1602 7.3820 7.3820 7.3885 7.3885 8.8024 8.8024 8.8388 8.8388 9.0811 9.0811 9.1910 9.1910 9.6543 9.6543 9.8030 9.8030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 11970 PWs) bands (ev): -11.7750 -11.7750 -11.7313 -11.7313 -11.6083 -11.6083 -11.5891 -11.5891 -10.9279 -10.9279 -10.8369 -10.8369 -10.7879 -10.7879 -10.7331 -10.7331 -4.3913 -4.3913 -4.3498 -4.3498 -4.2480 -4.2480 -4.2116 -4.2116 -3.5299 -3.5299 -3.5200 -3.5200 -3.5053 -3.5053 -3.4814 -3.4814 -3.0578 -3.0578 -3.0417 -3.0417 -2.9543 -2.9543 -2.9329 -2.9329 -2.1863 -2.1863 -2.1598 -2.1598 -2.1127 -2.1127 -2.1001 -2.1001 -1.5022 -1.5022 -1.4634 -1.4634 -1.4536 -1.4536 -1.4289 -1.4289 -0.6638 -0.6638 -0.4913 -0.4913 -0.2980 -0.2980 -0.1936 -0.1936 0.0767 0.0767 0.3548 0.3548 0.4611 0.4611 0.5670 0.5670 0.5888 0.5888 0.8138 0.8138 0.9760 0.9760 0.9855 0.9855 1.1194 1.1194 1.1755 1.1755 1.2128 1.2128 1.7699 1.7699 1.8402 1.8402 2.0558 2.0558 2.1582 2.1582 2.1762 2.1762 2.2112 2.2112 2.2707 2.2707 2.5621 2.5621 2.5865 2.5865 7.0995 7.0995 7.5169 7.5169 7.6165 7.6165 7.7764 7.7764 8.5875 8.5875 9.2736 9.2736 9.4725 9.4725 9.6660 9.6660 9.7499 9.7499 10.0382 10.0382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.1158 ( 11961 PWs) bands (ev): -11.7635 -11.7635 -11.7412 -11.7412 -11.6061 -11.6061 -11.5960 -11.5960 -10.9042 -10.9042 -10.8588 -10.8588 -10.7736 -10.7736 -10.7462 -10.7462 -4.3704 -4.3704 -4.3437 -4.3437 -4.2557 -4.2557 -4.2311 -4.2311 -3.5291 -3.5291 -3.5251 -3.5251 -3.4964 -3.4964 -3.4854 -3.4854 -3.0427 -3.0427 -3.0318 -3.0318 -2.9684 -2.9684 -2.9547 -2.9547 -2.1808 -2.1808 -2.1679 -2.1679 -2.1080 -2.1080 -2.1014 -2.1014 -1.4949 -1.4949 -1.4769 -1.4769 -1.4422 -1.4422 -1.4313 -1.4313 -0.5858 -0.5858 -0.4687 -0.4687 -0.3304 -0.3304 -0.2458 -0.2458 0.1148 0.1148 0.2403 0.2403 0.5081 0.5081 0.5675 0.5675 0.6428 0.6428 0.8129 0.8129 0.8683 0.8683 0.9928 0.9928 1.0545 1.0545 1.1590 1.1590 1.3917 1.3917 1.6162 1.6162 1.9671 1.9671 2.0888 2.0888 2.1561 2.1561 2.2000 2.2000 2.2346 2.2346 2.3164 2.3164 2.4780 2.4780 2.5401 2.5401 7.1853 7.1853 7.3821 7.3821 7.6689 7.6689 7.7404 7.7404 8.7117 8.7117 9.0162 9.0162 9.5921 9.5921 9.6543 9.6543 9.8296 9.8296 9.9386 9.9386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1854-0.0000 ( 11948 PWs) bands (ev): -11.7493 -11.7493 -11.7143 -11.7143 -11.6224 -11.6224 -11.6130 -11.6130 -10.9070 -10.9070 -10.8230 -10.8230 -10.8076 -10.8076 -10.7491 -10.7491 -4.3763 -4.3763 -4.3429 -4.3429 -4.2567 -4.2567 -4.2262 -4.2262 -3.5223 -3.5223 -3.5150 -3.5150 -3.5030 -3.5030 -3.4751 -3.4751 -3.0554 -3.0554 -3.0351 -3.0351 -2.9656 -2.9656 -2.9489 -2.9489 -2.1754 -2.1754 -2.1500 -2.1500 -2.1178 -2.1178 -2.1075 -2.1075 -1.4697 -1.4697 -1.4500 -1.4500 -1.4351 -1.4351 -1.4214 -1.4214 -0.6378 -0.6378 -0.5597 -0.5597 -0.4893 -0.4893 -0.4258 -0.4258 -0.0312 -0.0312 0.2207 0.2207 0.3286 0.3286 0.4868 0.4868 0.6641 0.6641 0.7659 0.7659 0.8906 0.8906 0.9545 0.9545 1.1235 1.1235 1.5301 1.5301 1.5674 1.5674 1.8806 1.8806 1.9835 1.9835 2.0689 2.0689 2.1685 2.1685 2.2673 2.2673 2.2794 2.2794 2.4197 2.4197 2.5606 2.5606 2.5794 2.5794 7.1382 7.1382 7.4147 7.4147 7.5610 7.5610 7.6956 7.6956 8.5716 8.5716 9.1605 9.1605 9.2276 9.2276 9.5982 9.5982 9.9917 9.9918 10.1909 10.1909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1854 0.1158 ( 11952 PWs) bands (ev): -11.7388 -11.7388 -11.7205 -11.7205 -11.6244 -11.6244 -11.6183 -11.6183 -10.8852 -10.8852 -10.8432 -10.8432 -10.7925 -10.7925 -10.7632 -10.7632 -4.3573 -4.3573 -4.3325 -4.3325 -4.2703 -4.2703 -4.2415 -4.2415 -3.5214 -3.5214 -3.5170 -3.5170 -3.4999 -3.4999 -3.4770 -3.4770 -3.0429 -3.0429 -3.0261 -3.0261 -2.9797 -2.9797 -2.9643 -2.9643 -2.1699 -2.1699 -2.1572 -2.1572 -2.1160 -2.1160 -2.1087 -2.1087 -1.4764 -1.4764 -1.4459 -1.4459 -1.4313 -1.4313 -1.4243 -1.4243 -0.6119 -0.6119 -0.5704 -0.5704 -0.4463 -0.4463 -0.4176 -0.4176 0.0111 0.0111 0.1668 0.1668 0.2944 0.2944 0.4131 0.4131 0.7126 0.7126 0.7976 0.7976 0.8413 0.8413 0.9011 0.9011 1.2125 1.2125 1.3753 1.3753 1.7115 1.7115 1.8383 1.8383 2.0333 2.0333 2.1521 2.1521 2.1934 2.1934 2.2296 2.2296 2.3543 2.3543 2.4104 2.4104 2.4817 2.4817 2.5185 2.5185 7.2069 7.2069 7.3447 7.3447 7.5789 7.5789 7.6469 7.6469 8.6892 8.6892 8.9793 8.9793 9.3712 9.3712 9.5159 9.5159 10.0472 10.0472 10.1278 10.1278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3709 0.0000 ( 11944 PWs) bands (ev): -11.6992 -11.6992 -11.6959 -11.6959 -11.6513 -11.6513 -11.6481 -11.6481 -10.8588 -10.8588 -10.8553 -10.8553 -10.7888 -10.7888 -10.7848 -10.7848 -4.3488 -4.3488 -4.3452 -4.3452 -4.2669 -4.2669 -4.2423 -4.2423 -3.5152 -3.5152 -3.5136 -3.5136 -3.4960 -3.4960 -3.4701 -3.4701 -3.0439 -3.0439 -3.0383 -3.0383 -2.9741 -2.9741 -2.9660 -2.9660 -2.1582 -2.1582 -2.1431 -2.1431 -2.1315 -2.1315 -2.1110 -2.1110 -1.4364 -1.4364 -1.4357 -1.4357 -1.4156 -1.4156 -1.4117 -1.4117 -0.6849 -0.6849 -0.6523 -0.6523 -0.5666 -0.5666 -0.5271 -0.5271 -0.0673 -0.0673 -0.0138 -0.0138 0.3247 0.3247 0.3508 0.3508 0.5524 0.5524 0.6709 0.6709 0.8579 0.8579 0.8800 0.8800 1.6498 1.6498 1.6711 1.6711 1.8140 1.8140 1.8627 1.8627 2.0671 2.0671 2.1380 2.1380 2.2522 2.2522 2.2656 2.2656 2.4237 2.4237 2.4438 2.4438 2.5690 2.5690 2.5988 2.5988 7.2414 7.2414 7.2484 7.2484 7.5539 7.5539 7.5555 7.5555 8.7764 8.7764 8.8044 8.8044 9.2522 9.2522 9.2786 9.2786 10.2990 10.2990 10.3200 10.3200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3709 0.1158 ( 11950 PWs) bands (ev): -11.6879 -11.6879 -11.6846 -11.6846 -11.6640 -11.6640 -11.6607 -11.6607 -10.8406 -10.8406 -10.8373 -10.8373 -10.8057 -10.8057 -10.8015 -10.8015 -4.3328 -4.3328 -4.3256 -4.3256 -4.2859 -4.2859 -4.2579 -4.2579 -3.5140 -3.5140 -3.5105 -3.5105 -3.4990 -3.4990 -3.4717 -3.4717 -3.0383 -3.0383 -3.0227 -3.0227 -2.9854 -2.9854 -2.9822 -2.9822 -2.1530 -2.1530 -2.1384 -2.1384 -2.1373 -2.1373 -2.1168 -2.1168 -1.4373 -1.4373 -1.4362 -1.4362 -1.4172 -1.4172 -1.4129 -1.4129 -0.6588 -0.6588 -0.6342 -0.6342 -0.5889 -0.5889 -0.5386 -0.5386 0.0298 0.0298 0.0610 0.0610 0.2350 0.2350 0.2444 0.2444 0.6175 0.6175 0.7084 0.7084 0.7621 0.7621 0.8092 0.8092 1.7025 1.7025 1.7210 1.7210 1.8130 1.8130 1.8150 1.8150 2.1591 2.1591 2.1687 2.1687 2.3012 2.3012 2.3103 2.3103 2.4008 2.4008 2.4127 2.4127 2.5034 2.5034 2.5315 2.5315 7.3132 7.3132 7.3205 7.3205 7.4746 7.4746 7.4760 7.4760 8.8671 8.8671 8.9006 8.9006 9.1295 9.1295 9.1584 9.1584 10.3288 10.3288 10.3858 10.3858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 ( 11926 PWs) bands (ev): -11.6858 -11.6858 -11.6858 -11.6858 -11.5971 -11.5971 -11.5971 -11.5971 -10.8754 -10.8754 -10.8754 -10.8754 -10.8122 -10.8122 -10.8122 -10.8122 -4.3380 -4.3380 -4.3380 -4.3380 -4.2194 -4.2194 -4.2194 -4.2194 -3.5006 -3.5006 -3.5006 -3.5006 -3.4889 -3.4889 -3.4889 -3.4889 -3.0304 -3.0304 -3.0304 -3.0304 -2.9465 -2.9465 -2.9465 -2.9465 -2.1347 -2.1347 -2.1347 -2.1347 -2.0767 -2.0767 -2.0767 -2.0767 -1.4725 -1.4725 -1.4725 -1.4725 -1.4211 -1.4211 -1.4211 -1.4211 -0.5813 -0.5813 -0.5813 -0.5813 -0.2410 -0.2410 -0.2410 -0.2410 0.2089 0.2089 0.2089 0.2089 0.3689 0.3689 0.3689 0.3689 0.5258 0.5258 0.5258 0.5258 0.7557 0.7557 0.7557 0.7557 1.0154 1.0154 1.0154 1.0154 1.4922 1.4922 1.4922 1.4922 1.8147 1.8147 1.8147 1.8147 2.1488 2.1488 2.1488 2.1488 2.2397 2.2397 2.2397 2.2397 2.6774 2.6774 2.6774 2.6774 7.4617 7.4617 7.4617 7.4617 7.8216 7.8216 7.8216 7.8216 9.0998 9.0998 9.0998 9.0998 9.7952 9.7952 9.7952 9.7952 10.0390 10.0390 10.0390 10.0390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.1158 ( 11964 PWs) bands (ev): -11.6827 -11.6827 -11.6827 -11.6827 -11.6013 -11.6013 -11.6013 -11.6013 -10.8614 -10.8614 -10.8614 -10.8614 -10.8252 -10.8252 -10.8252 -10.8252 -4.3180 -4.3180 -4.3180 -4.3180 -4.2400 -4.2400 -4.2400 -4.2400 -3.5006 -3.5006 -3.5006 -3.5006 -3.4886 -3.4886 -3.4886 -3.4886 -3.0136 -3.0136 -3.0136 -3.0136 -2.9683 -2.9683 -2.9683 -2.9683 -2.1340 -2.1340 -2.1340 -2.1340 -2.0766 -2.0766 -2.0766 -2.0766 -1.4653 -1.4653 -1.4653 -1.4653 -1.4257 -1.4257 -1.4257 -1.4257 -0.5022 -0.5022 -0.5022 -0.5022 -0.3332 -0.3332 -0.3332 -0.3332 0.2132 0.2132 0.2132 0.2132 0.3499 0.3499 0.3499 0.3499 0.5850 0.5850 0.5850 0.5850 0.7130 0.7130 0.7130 0.7130 1.0225 1.0225 1.0225 1.0225 1.4737 1.4737 1.4737 1.4737 1.8371 1.8371 1.8371 1.8371 2.1455 2.1455 2.1455 2.1455 2.3107 2.3107 2.3107 2.3107 2.6051 2.6051 2.6051 2.6051 7.5043 7.5043 7.5043 7.5043 7.7965 7.7965 7.7965 7.7965 9.0957 9.0957 9.0957 9.0957 9.8060 9.8060 9.8060 9.8060 10.0139 10.0139 10.0139 10.0139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1854 0.0000 ( 11932 PWs) bands (ev): -11.6751 -11.6751 -11.6746 -11.6746 -11.6064 -11.6064 -11.6059 -11.6059 -10.8734 -10.8734 -10.8728 -10.8728 -10.8125 -10.8125 -10.8119 -10.8119 -4.3355 -4.3355 -4.3230 -4.3230 -4.2330 -4.2330 -4.2183 -4.2183 -3.5057 -3.5057 -3.5008 -3.5008 -3.4811 -3.4811 -3.4712 -3.4712 -3.0412 -3.0412 -3.0286 -3.0286 -2.9635 -2.9635 -2.9547 -2.9547 -2.1275 -2.1275 -2.1235 -2.1235 -2.0854 -2.0854 -2.0840 -2.0840 -1.4480 -1.4480 -1.4420 -1.4420 -1.4156 -1.4156 -1.4145 -1.4145 -0.6330 -0.6330 -0.5745 -0.5745 -0.4935 -0.4935 -0.4180 -0.4180 0.0657 0.0657 0.0768 0.0768 0.2206 0.2206 0.2281 0.2281 0.3598 0.3598 0.3862 0.3862 0.6816 0.6816 0.6837 0.6837 1.4554 1.4554 1.4746 1.4746 1.6850 1.6850 1.6958 1.6958 2.0593 2.0593 2.0705 2.0705 2.1976 2.1976 2.2190 2.2190 2.2854 2.2854 2.3222 2.3222 2.6644 2.6644 2.6670 2.6670 7.3556 7.3556 7.3587 7.3587 7.6687 7.6687 7.6954 7.6954 8.9336 8.9336 8.9888 8.9888 9.3980 9.3980 9.4670 9.4670 10.2760 10.2760 10.4109 10.4109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1854 0.1158 ( 11948 PWs) bands (ev): -11.6708 -11.6708 -11.6705 -11.6705 -11.6116 -11.6116 -11.6113 -11.6113 -10.8590 -10.8590 -10.8584 -10.8584 -10.8259 -10.8259 -10.8253 -10.8253 -4.3164 -4.3164 -4.3067 -4.3067 -4.2487 -4.2487 -4.2379 -4.2379 -3.5036 -3.5036 -3.5008 -3.5008 -3.4799 -3.4799 -3.4746 -3.4746 -3.0279 -3.0279 -3.0185 -3.0185 -2.9781 -2.9781 -2.9706 -2.9706 -2.1264 -2.1264 -2.1244 -2.1244 -2.0853 -2.0853 -2.0847 -2.0847 -1.4472 -1.4472 -1.4442 -1.4442 -1.4149 -1.4149 -1.4144 -1.4144 -0.5860 -0.5860 -0.5332 -0.5332 -0.5053 -0.5053 -0.4431 -0.4431 0.0613 0.0613 0.0724 0.0724 0.1564 0.1564 0.1567 0.1567 0.4520 0.4520 0.4693 0.4693 0.6256 0.6256 0.6306 0.6306 1.4604 1.4604 1.4694 1.4694 1.6963 1.6963 1.7020 1.7020 2.0797 2.0797 2.0869 2.0869 2.2149 2.2149 2.2372 2.2372 2.3562 2.3562 2.3586 2.3586 2.5753 2.5753 2.5774 2.5774 7.4057 7.4057 7.4065 7.4065 7.6608 7.6608 7.6768 7.6768 8.9757 8.9757 9.0131 9.0131 9.3135 9.3135 9.3577 9.3577 10.3215 10.3215 10.3802 10.3802 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3709 0.0000 ( 11956 PWs) bands (ev): -11.6594 -11.6594 -11.6594 -11.6594 -11.6196 -11.6196 -11.6196 -11.6196 -10.8708 -10.8708 -10.8708 -10.8708 -10.8122 -10.8122 -10.8122 -10.8122 -4.3209 -4.3209 -4.3209 -4.3209 -4.2312 -4.2312 -4.2312 -4.2312 -3.5042 -3.5042 -3.5042 -3.5042 -3.4654 -3.4654 -3.4654 -3.4654 -3.0413 -3.0413 -3.0413 -3.0413 -2.9693 -2.9693 -2.9693 -2.9693 -2.1168 -2.1168 -2.1168 -2.1168 -2.0929 -2.0929 -2.0929 -2.0929 -1.4196 -1.4196 -1.4196 -1.4196 -1.4039 -1.4039 -1.4039 -1.4039 -0.7156 -0.7156 -0.7156 -0.7156 -0.5222 -0.5222 -0.5222 -0.5222 -0.0468 -0.0468 -0.0468 -0.0468 0.1013 0.1013 0.1013 0.1013 0.2753 0.2753 0.2753 0.2753 0.6527 0.6527 0.6527 0.6527 1.7952 1.7952 1.7952 1.7952 1.8927 1.8927 1.8927 1.8927 2.1007 2.1007 2.1007 2.1007 2.2883 2.2883 2.2883 2.2883 2.4872 2.4872 2.4872 2.4872 2.6654 2.6654 2.6654 2.6654 7.2415 7.2415 7.2415 7.2415 7.5279 7.5279 7.5279 7.5279 8.8609 8.8609 8.8609 8.8609 9.1810 9.1810 9.1810 9.1810 10.5104 10.5104 10.5104 10.5104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3709 0.1158 ( 11988 PWs) bands (ev): -11.6500 -11.6500 -11.6500 -11.6500 -11.6301 -11.6301 -11.6301 -11.6301 -10.8558 -10.8558 -10.8558 -10.8558 -10.8262 -10.8262 -10.8262 -10.8262 -4.3051 -4.3051 -4.3051 -4.3051 -4.2466 -4.2466 -4.2466 -4.2466 -3.5020 -3.5020 -3.5020 -3.5020 -3.4681 -3.4681 -3.4681 -3.4681 -3.0328 -3.0328 -3.0328 -3.0328 -2.9805 -2.9805 -2.9805 -2.9805 -2.1118 -2.1118 -2.1118 -2.1118 -2.0984 -2.0984 -2.0984 -2.0984 -1.4170 -1.4170 -1.4170 -1.4170 -1.4085 -1.4085 -1.4085 -1.4085 -0.6752 -0.6752 -0.6752 -0.6752 -0.5519 -0.5519 -0.5519 -0.5519 -0.0419 -0.0419 -0.0419 -0.0419 0.0442 0.0442 0.0442 0.0442 0.3897 0.3897 0.3897 0.3897 0.5721 0.5721 0.5721 0.5721 1.7987 1.7987 1.7987 1.7987 1.8527 1.8527 1.8527 1.8527 2.2227 2.2227 2.2227 2.2227 2.3165 2.3165 2.3165 2.3165 2.4719 2.4719 2.4719 2.4719 2.5685 2.5685 2.5685 2.5685 7.3416 7.3416 7.3416 7.3416 7.4951 7.4951 7.4951 7.4951 8.8729 8.8729 8.8729 8.8729 9.0372 9.0372 9.0372 9.0372 10.5934 10.5934 10.5934 10.5935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1854-0.1158 ( 11921 PWs) bands (ev): -11.8868 -11.8868 -11.8354 -11.8354 -11.6856 -11.6856 -11.6780 -11.6780 -10.8684 -10.8684 -10.8314 -10.8314 -10.7053 -10.7053 -10.6473 -10.6473 -4.4805 -4.4805 -4.4090 -4.4090 -4.3564 -4.3564 -4.3188 -4.3188 -3.5746 -3.5746 -3.5548 -3.5548 -3.5122 -3.5122 -3.4890 -3.4890 -3.1246 -3.1246 -3.0643 -3.0643 -3.0489 -3.0489 -3.0026 -3.0026 -2.2283 -2.2283 -2.2081 -2.2081 -2.1601 -2.1601 -2.1386 -2.1386 -1.4487 -1.4487 -1.4431 -1.4431 -1.4295 -1.4295 -1.3970 -1.3970 -0.4779 -0.4779 -0.3703 -0.3703 0.0123 0.0123 0.0766 0.0766 0.1116 0.1116 0.3029 0.3029 0.3678 0.3678 0.4057 0.4057 0.6815 0.6815 0.8224 0.8224 1.2669 1.2669 1.5479 1.5479 1.7310 1.7310 1.8216 1.8216 1.8572 1.8572 1.9671 1.9671 2.0748 2.0748 2.1298 2.1298 2.1955 2.1955 2.2700 2.2700 2.3445 2.3445 2.4146 2.4146 2.4522 2.4522 2.5195 2.5195 6.5550 6.5550 6.9847 6.9847 7.1798 7.1798 7.4045 7.4045 8.2384 8.2384 8.4368 8.4368 8.5474 8.5474 8.6393 8.6393 9.0157 9.0157 9.2587 9.2587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1667 0.1854-0.1158 ( 11946 PWs) bands (ev): -11.8421 -11.8421 -11.8000 -11.8000 -11.6634 -11.6634 -11.6567 -11.6567 -10.8776 -10.8776 -10.8356 -10.8356 -10.7304 -10.7304 -10.6830 -10.6830 -4.4395 -4.4395 -4.3835 -4.3835 -4.3208 -4.3208 -4.2879 -4.2879 -3.5581 -3.5581 -3.5427 -3.5427 -3.5100 -3.5100 -3.4880 -3.4880 -3.0927 -3.0927 -3.0527 -3.0527 -3.0116 -3.0116 -2.9836 -2.9836 -2.2173 -2.2173 -2.1979 -2.1979 -2.1512 -2.1512 -2.1396 -2.1396 -1.4691 -1.4691 -1.4467 -1.4467 -1.4312 -1.4312 -1.4141 -1.4141 -0.5554 -0.5554 -0.4819 -0.4819 -0.2225 -0.2225 -0.1279 -0.1279 0.0559 0.0559 0.2698 0.2698 0.4078 0.4078 0.5003 0.5003 0.7558 0.7558 0.8606 0.8606 1.2001 1.2001 1.3842 1.3842 1.5924 1.5924 1.6664 1.6664 1.8562 1.8562 1.9174 1.9174 2.0026 2.0026 2.0875 2.0875 2.1520 2.1520 2.1889 2.1889 2.2602 2.2602 2.3175 2.3175 2.4956 2.4956 2.5633 2.5633 6.7803 6.7803 7.1203 7.1203 7.3511 7.3511 7.5007 7.5007 8.4498 8.4498 8.7147 8.7147 8.9665 8.9665 9.0693 9.0693 9.3324 9.3324 9.4750 9.4750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1854-0.1158 ( 11952 PWs) bands (ev): -11.7388 -11.7388 -11.7205 -11.7205 -11.6244 -11.6244 -11.6183 -11.6183 -10.8852 -10.8852 -10.8432 -10.8432 -10.7925 -10.7925 -10.7632 -10.7632 -4.3573 -4.3573 -4.3325 -4.3325 -4.2703 -4.2703 -4.2415 -4.2415 -3.5214 -3.5214 -3.5170 -3.5170 -3.4999 -3.4999 -3.4770 -3.4770 -3.0429 -3.0429 -3.0261 -3.0261 -2.9797 -2.9797 -2.9643 -2.9643 -2.1699 -2.1699 -2.1572 -2.1572 -2.1160 -2.1160 -2.1087 -2.1087 -1.4764 -1.4764 -1.4459 -1.4459 -1.4313 -1.4313 -1.4243 -1.4243 -0.6119 -0.6119 -0.5704 -0.5704 -0.4463 -0.4463 -0.4176 -0.4176 0.0111 0.0111 0.1668 0.1668 0.2944 0.2944 0.4131 0.4131 0.7126 0.7126 0.7976 0.7976 0.8413 0.8413 0.9011 0.9011 1.2125 1.2125 1.3753 1.3753 1.7115 1.7115 1.8383 1.8383 2.0333 2.0333 2.1521 2.1521 2.1934 2.1934 2.2296 2.2296 2.3543 2.3543 2.4104 2.4104 2.4817 2.4817 2.5185 2.5185 7.2069 7.2069 7.3447 7.3447 7.5789 7.5789 7.6469 7.6469 8.6892 8.6892 8.9793 8.9793 9.3712 9.3712 9.5159 9.5159 10.0472 10.0472 10.1278 10.1278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1854-0.1158 ( 11948 PWs) bands (ev): -11.6708 -11.6708 -11.6705 -11.6705 -11.6116 -11.6116 -11.6113 -11.6113 -10.8590 -10.8590 -10.8584 -10.8584 -10.8259 -10.8259 -10.8253 -10.8253 -4.3164 -4.3164 -4.3067 -4.3067 -4.2487 -4.2487 -4.2379 -4.2379 -3.5036 -3.5036 -3.5008 -3.5008 -3.4799 -3.4799 -3.4746 -3.4746 -3.0279 -3.0279 -3.0185 -3.0185 -2.9781 -2.9781 -2.9706 -2.9706 -2.1264 -2.1264 -2.1244 -2.1244 -2.0853 -2.0853 -2.0847 -2.0847 -1.4472 -1.4472 -1.4442 -1.4442 -1.4149 -1.4149 -1.4144 -1.4144 -0.5860 -0.5860 -0.5332 -0.5332 -0.5053 -0.5053 -0.4431 -0.4431 0.0613 0.0613 0.0724 0.0724 0.1564 0.1564 0.1567 0.1567 0.4520 0.4520 0.4693 0.4693 0.6256 0.6256 0.6306 0.6306 1.4604 1.4604 1.4694 1.4694 1.6963 1.6963 1.7020 1.7020 2.0797 2.0797 2.0869 2.0869 2.2149 2.2149 2.2372 2.2372 2.3562 2.3562 2.3586 2.3586 2.5753 2.5753 2.5774 2.5774 7.4057 7.4057 7.4065 7.4065 7.6608 7.6608 7.6768 7.6768 8.9757 8.9757 9.0131 9.0131 9.3135 9.3135 9.3577 9.3577 10.3215 10.3215 10.3802 10.3803 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.9705 ev ! total energy = -675.91098392 Ry Harris-Foulkes estimate = -675.91098393 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -182.60005378 Ry hartree contribution = 151.58486127 Ry xc contribution = -214.81798847 Ry ewald contribution = -430.07780294 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file HgCl2.save init_run : 5.56s CPU 5.78s WALL ( 1 calls) electrons : 211.64s CPU 215.63s WALL ( 1 calls) Called by init_run: wfcinit : 4.79s CPU 4.88s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 185.17s CPU 187.08s WALL ( 11 calls) sum_band : 24.19s CPU 25.36s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.12s WALL ( 11 calls) newd : 2.13s CPU 3.10s WALL ( 11 calls) mix_rho : 0.08s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.34s WALL ( 644 calls) cegterg : 177.34s CPU 178.95s WALL ( 308 calls) Called by sum_band: sum_band:bec : 4.46s CPU 4.44s WALL ( 308 calls) addusdens : 1.09s CPU 1.99s WALL ( 11 calls) Called by *egterg: h_psi : 108.13s CPU 109.63s WALL ( 1493 calls) s_psi : 13.73s CPU 13.77s WALL ( 1493 calls) g_psi : 0.14s CPU 0.15s WALL ( 1157 calls) cdiaghg : 39.94s CPU 40.10s WALL ( 1437 calls) cegterg:over : 8.09s CPU 8.13s WALL ( 1157 calls) cegterg:upda : 5.36s CPU 5.31s WALL ( 1157 calls) cegterg:last : 2.58s CPU 2.60s WALL ( 344 calls) cdiaghg:chol : 1.88s CPU 1.90s WALL ( 1437 calls) cdiaghg:inve : 1.43s CPU 1.40s WALL ( 1437 calls) cdiaghg:para : 2.87s CPU 2.91s WALL ( 2874 calls) Called by h_psi: h_psi:vloc : 84.89s CPU 86.29s WALL ( 1493 calls) h_psi:vnl : 23.02s CPU 23.13s WALL ( 1493 calls) add_vuspsi : 12.24s CPU 12.21s WALL ( 1493 calls) General routines calbec : 14.34s CPU 14.48s WALL ( 1801 calls) fft : 0.33s CPU 0.34s WALL ( 335 calls) ffts : 0.04s CPU 0.03s WALL ( 88 calls) fftw : 92.92s CPU 94.40s WALL ( 538228 calls) interpolate : 0.13s CPU 0.12s WALL ( 88 calls) Parallel routines fft_scatter : 58.76s CPU 59.55s WALL ( 538651 calls) PWSCF : 3m47.21s CPU 3m56.57s WALL This run was terminated on: 6:30:19 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=