Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:48: 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 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 32 32 9 1828 1828 263 Max 33 33 10 1833 1833 275 Sum 2327 2327 651 131735 131735 19423 bravais-lattice index = 14 lattice parameter (alat) = 7.3529 a.u. unit-cell volume = 1363.1603 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 92.00 number of Kohn-Sham states= 110 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)= 7.352924 celldm(2)= 1.694680 celldm(3)= 2.023387 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 1.694680 0.000000 ) a(3) = ( 0.000000 0.000000 2.023387 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.590082 -0.000000 ) b(3) = ( 0.000000 0.000000 0.494221 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Mn 15.00 54.93800 Mn( 1.00) Zr 4.00 91.22400 Zr( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8473400 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0116937 ) 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 =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8473400 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0116937 ) 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= 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 0.1647403), wk = 0.0277778 k( 3) = ( 0.0000000 0.1475205 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.1475205 0.1647403), wk = 0.0555556 k( 5) = ( 0.0000000 -0.2950409 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.2950409 0.1647403), wk = 0.0277778 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.1647403), wk = 0.0555556 k( 9) = ( 0.1666667 0.1475205 -0.0000000), wk = 0.0277778 k( 10) = ( 0.1666667 0.1475205 0.1647403), wk = 0.0555556 k( 11) = ( 0.1666667 -0.2950409 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.2950409 0.1647403), wk = 0.0555556 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 -0.0000000 0.1647403), wk = 0.0555556 k( 15) = ( 0.3333333 0.1475205 -0.0000000), wk = 0.0277778 k( 16) = ( 0.3333333 0.1475205 0.1647403), wk = 0.0555556 k( 17) = ( 0.3333333 -0.2950409 -0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.2950409 0.1647403), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.1647403), wk = 0.0277778 k( 21) = ( -0.5000000 0.1475205 0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.1475205 0.1647403), wk = 0.0555556 k( 23) = ( -0.5000000 -0.2950409 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.2950409 0.1647403), wk = 0.0277778 k( 25) = ( -0.1666667 0.1475205 0.0000000), wk = 0.0277778 k( 26) = ( -0.1666667 0.1475205 -0.1647403), wk = 0.0555556 k( 27) = ( -0.3333333 0.1475205 0.0000000), wk = 0.0277778 k( 28) = ( -0.3333333 0.1475205 -0.1647403), wk = 0.0555556 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 = 0.0555556 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 = 0.0277778 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 = 0.0277778 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 = 0.0555556 k( 23) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 k( 25) = ( -0.1666667 0.2500000 0.0000000), wk = 0.0277778 k( 26) = ( -0.1666667 0.2500000 -0.3333333), wk = 0.0555556 k( 27) = ( -0.3333333 0.2500000 -0.0000000), wk = 0.0277778 k( 28) = ( -0.3333333 0.2500000 -0.3333333), wk = 0.0555556 Dense grid: 131735 G-vectors FFT dimensions: ( 45, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 484, 110) NL pseudopotentials 0.95 Mb ( 242, 256) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.01 Mb ( 1833) G-vector shells 0.01 Mb ( 933) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.25 Mb ( 484, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 0.86 Mb ( 256, 2, 110) Arrays for rho mixing 0.79 Mb ( 6480, 8) Initial potential from superposition of free atoms starting charge 91.98645, renormalised to 92.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 58.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 27.2 secs total energy = -904.61095057 Ry Harris-Foulkes estimate = -906.55713431 Ry estimated scf accuracy < 2.42615023 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-03, avg # of iterations = 4.2 total cpu time spent up to now is 53.8 secs total energy = -901.51952751 Ry Harris-Foulkes estimate = -913.40215712 Ry estimated scf accuracy < 62.87491657 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-03, avg # of iterations = 5.1 total cpu time spent up to now is 79.2 secs total energy = -905.91775869 Ry Harris-Foulkes estimate = -906.17266290 Ry estimated scf accuracy < 1.23836629 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 2.1 total cpu time spent up to now is 92.9 secs total energy = -906.05654560 Ry Harris-Foulkes estimate = -906.08257315 Ry estimated scf accuracy < 0.10146869 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 5.1 total cpu time spent up to now is 113.8 secs total energy = -906.08062777 Ry Harris-Foulkes estimate = -906.08733174 Ry estimated scf accuracy < 0.04367100 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-05, avg # of iterations = 1.8 total cpu time spent up to now is 127.0 secs total energy = -906.08265685 Ry Harris-Foulkes estimate = -906.08351878 Ry estimated scf accuracy < 0.00496907 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-06, avg # of iterations = 6.6 total cpu time spent up to now is 152.0 secs total energy = -906.08372024 Ry Harris-Foulkes estimate = -906.08423808 Ry estimated scf accuracy < 0.00321666 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-06, avg # of iterations = 1.2 total cpu time spent up to now is 164.9 secs total energy = -906.08394613 Ry Harris-Foulkes estimate = -906.08395676 Ry estimated scf accuracy < 0.00004693 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-08, avg # of iterations = 5.5 total cpu time spent up to now is 191.6 secs total energy = -906.08401034 Ry Harris-Foulkes estimate = -906.08403869 Ry estimated scf accuracy < 0.00029826 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-08, avg # of iterations = 2.8 total cpu time spent up to now is 206.0 secs total energy = -906.08401174 Ry Harris-Foulkes estimate = -906.08401766 Ry estimated scf accuracy < 0.00005239 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-08, avg # of iterations = 1.0 total cpu time spent up to now is 218.2 secs total energy = -906.08401260 Ry Harris-Foulkes estimate = -906.08401389 Ry estimated scf accuracy < 0.00001024 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 4.1 total cpu time spent up to now is 237.9 secs total energy = -906.08401607 Ry Harris-Foulkes estimate = -906.08401664 Ry estimated scf accuracy < 0.00000846 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.19E-09, avg # of iterations = 1.0 total cpu time spent up to now is 250.4 secs total energy = -906.08401581 Ry Harris-Foulkes estimate = -906.08401619 Ry estimated scf accuracy < 0.00000343 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-09, avg # of iterations = 1.1 total cpu time spent up to now is 263.1 secs total energy = -906.08401591 Ry Harris-Foulkes estimate = -906.08401595 Ry estimated scf accuracy < 0.00000039 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-10, avg # of iterations = 4.4 total cpu time spent up to now is 283.6 secs total energy = -906.08401607 Ry Harris-Foulkes estimate = -906.08401608 Ry estimated scf accuracy < 0.00000034 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-10, avg # of iterations = 1.0 total cpu time spent up to now is 296.2 secs total energy = -906.08401606 Ry Harris-Foulkes estimate = -906.08401607 Ry estimated scf accuracy < 0.00000017 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 1.0 total cpu time spent up to now is 308.8 secs total energy = -906.08401606 Ry Harris-Foulkes estimate = -906.08401606 Ry estimated scf accuracy < 0.00000007 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-11, avg # of iterations = 1.6 total cpu time spent up to now is 321.8 secs total energy = -906.08401606 Ry Harris-Foulkes estimate = -906.08401606 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-11, avg # of iterations = 4.0 total cpu time spent up to now is 340.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16525 PWs) bands (ev): -67.3678 -67.3678 -67.3650 -67.3650 -67.3633 -67.3633 -67.3580 -67.3580 -37.1498 -37.1498 -37.1493 -37.1493 -37.1305 -37.1305 -37.1299 -37.1299 -35.9554 -35.9554 -35.9549 -35.9549 -35.9452 -35.9452 -35.9445 -35.9445 -35.9394 -35.9394 -35.9387 -35.9387 -35.9053 -35.9053 -35.9049 -35.9049 0.4903 0.4903 1.8805 1.8805 2.1075 2.1075 2.4152 2.4152 5.9983 5.9983 6.1818 6.1818 6.9617 6.9617 7.2319 7.2319 7.5060 7.5060 8.1515 8.1515 8.3354 8.3354 8.3662 8.3662 8.5814 8.5814 8.6173 8.6173 8.7276 8.7276 9.0860 9.0860 9.4839 9.4839 9.5605 9.5605 9.5886 9.5886 9.8244 9.8244 9.8737 9.8737 9.9320 9.9320 10.3129 10.3129 10.3382 10.3382 10.3592 10.3592 10.4106 10.4106 10.5949 10.5949 10.6999 10.6999 10.9749 10.9749 11.0520 11.0520 11.0649 11.0649 11.0866 11.0866 11.3173 11.3173 11.4938 11.4938 12.0446 12.0446 12.0791 12.0791 12.1432 12.1432 12.5573 12.5573 12.5976 12.5976 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 0.0687 0.0687 0.0003 0.0003 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 k = 0.0000 0.0000 0.1647 ( 16482 PWs) bands (ev): -67.3662 -67.3662 -67.3658 -67.3658 -67.3587 -67.3587 -67.3580 -67.3580 -37.1496 -37.1496 -37.1494 -37.1494 -37.1304 -37.1304 -37.1301 -37.1301 -35.9552 -35.9552 -35.9550 -35.9550 -35.9450 -35.9450 -35.9447 -35.9447 -35.9391 -35.9391 -35.9389 -35.9389 -35.9052 -35.9052 -35.9050 -35.9050 0.7220 0.7220 1.3196 1.3196 2.3592 2.3592 2.4213 2.4213 6.1560 6.1560 6.8041 6.8041 6.8575 6.8575 7.0152 7.0152 7.2675 7.2675 7.9555 7.9555 8.1378 8.1378 8.2471 8.2471 8.7153 8.7153 8.8571 8.8571 8.8660 8.8660 9.0182 9.0182 9.2733 9.2733 9.4224 9.4224 9.6658 9.6658 9.7925 9.7925 9.9350 9.9350 9.9826 9.9826 10.2253 10.2253 10.2592 10.2592 10.3410 10.3410 10.5727 10.5727 10.7028 10.7028 10.8236 10.8236 10.8714 10.8714 10.9031 10.9031 11.0096 11.0096 11.0754 11.0754 11.3159 11.3159 11.6081 11.6081 11.9139 11.9139 11.9857 11.9857 12.0221 12.0221 12.4472 12.4472 12.5478 12.5478 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 0.9998 0.9998 0.9933 0.9933 0.9352 0.9352 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 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 0.1475-0.0000 ( 16503 PWs) bands (ev): -67.3672 -67.3672 -67.3642 -67.3642 -67.3614 -67.3614 -67.3585 -67.3585 -37.1497 -37.1497 -37.1493 -37.1493 -37.1304 -37.1304 -37.1300 -37.1300 -35.9553 -35.9553 -35.9550 -35.9550 -35.9451 -35.9451 -35.9446 -35.9446 -35.9393 -35.9393 -35.9388 -35.9388 -35.9052 -35.9052 -35.9049 -35.9049 0.6907 0.6907 1.8989 1.8989 1.9531 1.9531 2.2273 2.2273 5.9764 5.9764 6.1954 6.1954 6.5136 6.5136 7.7296 7.7296 7.8154 7.8154 8.1851 8.1851 8.2444 8.2444 8.4019 8.4019 8.5411 8.5411 8.5781 8.5781 8.5784 8.5784 9.3459 9.3459 9.5616 9.5616 9.5902 9.5902 9.7201 9.7201 9.7402 9.7402 9.7872 9.7872 10.0513 10.0513 10.1811 10.1811 10.2975 10.2975 10.3853 10.3853 10.4502 10.4502 10.6258 10.6258 10.7115 10.7115 10.8267 10.8267 10.8847 10.8847 11.0211 11.0211 11.0427 11.0427 11.1696 11.1696 11.5682 11.5682 11.6713 11.6713 12.1546 12.1546 12.2223 12.2223 12.6838 12.6838 12.6992 12.6992 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 0.9997 0.9997 0.9824 0.9824 0.0025 0.0025 0.0005 0.0005 0.0000 0.0000 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 0.1475 0.1647 ( 16486 PWs) bands (ev): -67.3653 -67.3653 -67.3647 -67.3647 -67.3597 -67.3597 -67.3593 -67.3593 -37.1496 -37.1496 -37.1494 -37.1494 -37.1303 -37.1303 -37.1301 -37.1301 -35.9552 -35.9552 -35.9551 -35.9551 -35.9450 -35.9450 -35.9447 -35.9447 -35.9391 -35.9391 -35.9389 -35.9389 -35.9051 -35.9051 -35.9050 -35.9050 0.9072 0.9072 1.4477 1.4477 2.0904 2.0904 2.2360 2.2360 6.2190 6.2190 6.4371 6.4371 6.5274 6.5274 7.2205 7.2205 7.7600 7.7600 8.1765 8.1765 8.2571 8.2571 8.4102 8.4102 8.6491 8.6491 8.7871 8.7871 8.8107 8.8107 9.1233 9.1233 9.1963 9.1963 9.4719 9.4719 9.5495 9.5495 9.8392 9.8392 9.8942 9.8942 10.0734 10.0734 10.2249 10.2249 10.2871 10.2871 10.3043 10.3043 10.5701 10.5701 10.6592 10.6592 10.7612 10.7612 10.8083 10.8083 10.8773 10.8773 10.9311 10.9311 10.9936 10.9936 11.3682 11.3682 11.7577 11.7577 11.8197 11.8197 11.8892 11.8892 12.0033 12.0033 12.3493 12.3493 12.7318 12.7318 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 0.9999 0.9999 0.9897 0.9897 0.6487 0.6487 0.0182 0.0182 0.0000 0.0000 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 = 0.0000-0.2950 0.0000 ( 16472 PWs) bands (ev): -67.3655 -67.3655 -67.3655 -67.3655 -67.3581 -67.3581 -67.3581 -67.3581 -37.1495 -37.1495 -37.1495 -37.1495 -37.1302 -37.1302 -37.1302 -37.1302 -35.9552 -35.9552 -35.9552 -35.9552 -35.9448 -35.9448 -35.9448 -35.9448 -35.9390 -35.9390 -35.9390 -35.9390 -35.9050 -35.9050 -35.9050 -35.9050 1.2368 1.2368 1.2368 1.2368 2.1000 2.1000 2.1000 2.1000 5.8635 5.8635 5.8635 5.8635 7.3050 7.3050 7.3050 7.3050 8.0093 8.0093 8.0093 8.0093 8.4387 8.4387 8.4387 8.4387 8.4649 8.4649 8.4649 8.4649 9.1376 9.1376 9.1376 9.1376 9.5545 9.5545 9.5545 9.5545 9.6796 9.6796 9.6796 9.6796 9.9769 9.9769 9.9769 9.9769 10.1443 10.1443 10.1443 10.1443 10.4558 10.4558 10.4558 10.4558 10.5899 10.5899 10.5899 10.5899 10.9099 10.9099 10.9099 10.9099 11.0399 11.0399 11.0399 11.0399 11.4032 11.4032 11.4032 11.4032 11.7440 11.7440 11.7440 11.7440 12.5269 12.5269 12.5269 12.5269 12.6771 12.6771 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 0.8977 0.8977 0.8977 0.8977 0.0006 0.0006 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 k = 0.0000-0.2950 0.1647 ( 16466 PWs) bands (ev): -67.3645 -67.3645 -67.3645 -67.3645 -67.3588 -67.3588 -67.3588 -67.3588 -37.1495 -37.1495 -37.1495 -37.1495 -37.1302 -37.1302 -37.1302 -37.1302 -35.9551 -35.9551 -35.9551 -35.9551 -35.9448 -35.9448 -35.9448 -35.9448 -35.9390 -35.9390 -35.9390 -35.9390 -35.9050 -35.9050 -35.9050 -35.9050 1.3856 1.3856 1.3856 1.3856 1.8895 1.8895 1.8895 1.8895 6.1528 6.1528 6.1528 6.1528 6.9079 6.9079 6.9079 6.9079 8.1943 8.1943 8.1943 8.1943 8.5231 8.5231 8.5231 8.5231 8.6224 8.6224 8.6224 8.6224 8.8714 8.8714 8.8714 8.8714 9.5473 9.5473 9.5473 9.5473 9.7333 9.7333 9.7333 9.7333 9.8996 9.8996 9.8996 9.8996 10.3013 10.3013 10.3013 10.3013 10.3182 10.3182 10.3182 10.3182 10.5443 10.5443 10.5443 10.5443 10.8332 10.8332 10.8332 10.8332 10.9569 10.9569 10.9569 10.9569 11.6787 11.6787 11.6787 11.6787 11.8585 11.8585 11.8585 11.8585 12.1689 12.1689 12.1689 12.1689 13.0741 13.0741 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 0.9996 0.9996 0.9996 0.9996 0.2165 0.2165 0.2164 0.2164 0.0000 0.0000 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 ( 16509 PWs) bands (ev): -67.3661 -67.3661 -67.3650 -67.3650 -67.3604 -67.3604 -67.3604 -67.3604 -37.1485 -37.1485 -37.1482 -37.1482 -37.1320 -37.1320 -37.1314 -37.1314 -35.9558 -35.9558 -35.9555 -35.9555 -35.9487 -35.9487 -35.9481 -35.9481 -35.9341 -35.9341 -35.9338 -35.9338 -35.9070 -35.9070 -35.9066 -35.9066 0.7538 0.7538 2.0517 2.0517 2.1712 2.1712 2.4194 2.4194 6.1522 6.1522 6.4330 6.4330 6.9811 6.9811 7.4599 7.4599 7.7269 7.7269 7.9850 7.9850 8.0488 8.0488 8.1747 8.1747 8.3963 8.3963 8.4594 8.4594 8.6281 8.6281 8.8485 8.8485 9.4411 9.4411 9.5300 9.5300 9.6095 9.6095 9.6210 9.6210 9.8477 9.8477 9.9164 9.9164 10.1463 10.1463 10.2548 10.2548 10.2629 10.2629 10.2903 10.2903 10.5057 10.5057 10.6076 10.6076 10.7653 10.7653 10.9568 10.9568 10.9840 10.9840 11.0886 11.0886 11.5559 11.5559 11.6810 11.6810 11.8928 11.8928 11.9226 11.9226 12.4049 12.4049 12.4075 12.4075 12.6585 12.6585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2183 0.2183 0.0362 0.0362 0.0000 0.0000 0.0000 0.0000 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 0.1647 ( 16488 PWs) bands (ev): -67.3652 -67.3652 -67.3650 -67.3650 -67.3609 -67.3609 -67.3585 -67.3585 -37.1485 -37.1485 -37.1483 -37.1483 -37.1318 -37.1318 -37.1316 -37.1316 -35.9557 -35.9557 -35.9555 -35.9555 -35.9486 -35.9486 -35.9482 -35.9482 -35.9341 -35.9341 -35.9339 -35.9339 -35.9069 -35.9069 -35.9066 -35.9066 0.9709 0.9709 1.5239 1.5239 2.3977 2.3977 2.4317 2.4317 6.4019 6.4019 6.9038 6.9038 7.0740 7.0740 7.1325 7.1325 7.4116 7.4116 7.8600 7.8600 8.0049 8.0049 8.0546 8.0546 8.3652 8.3652 8.4154 8.4154 8.8241 8.8241 8.8795 8.8795 9.4290 9.4290 9.4605 9.4605 9.4765 9.4765 9.5904 9.5904 9.7709 9.7709 9.9119 9.9119 10.0564 10.0564 10.1078 10.1078 10.4560 10.4560 10.5204 10.5204 10.5671 10.5671 10.7005 10.7005 10.8899 10.8899 10.9738 10.9738 11.0515 11.0515 11.1226 11.1226 11.2584 11.2584 11.4995 11.4995 11.6933 11.6933 11.9059 11.9059 12.3276 12.3276 12.3566 12.3566 12.9279 12.9279 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 0.9743 0.9743 0.0737 0.0737 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1475-0.0000 ( 16484 PWs) bands (ev): -67.3654 -67.3654 -67.3646 -67.3646 -67.3595 -67.3595 -67.3593 -67.3593 -37.1485 -37.1485 -37.1483 -37.1483 -37.1319 -37.1319 -37.1315 -37.1315 -35.9557 -35.9557 -35.9555 -35.9555 -35.9486 -35.9486 -35.9482 -35.9482 -35.9341 -35.9341 -35.9338 -35.9338 -35.9069 -35.9069 -35.9066 -35.9066 0.9369 0.9369 1.9948 1.9948 2.1032 2.1032 2.2850 2.2850 6.2303 6.2303 6.3058 6.3058 6.6309 6.6309 7.8509 7.8509 7.8707 7.8707 7.9285 7.9285 8.1391 8.1391 8.1607 8.1607 8.4244 8.4244 8.4473 8.4473 8.5180 8.5180 8.8357 8.8357 9.5853 9.5853 9.5999 9.5999 9.6731 9.6731 9.6863 9.6863 9.8592 9.8592 9.9229 9.9229 10.0688 10.0688 10.1585 10.1585 10.2098 10.2098 10.3281 10.3281 10.4308 10.4308 10.6114 10.6114 10.8879 10.8879 10.9346 10.9346 10.9850 10.9850 11.1053 11.1053 11.4354 11.4354 11.7209 11.7209 11.7823 11.7823 11.9433 11.9433 12.2530 12.2530 12.3783 12.3783 12.7111 12.7111 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 0.9778 0.9778 0.5872 0.5872 0.0339 0.0339 0.0000 0.0000 0.0000 0.0000 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 0.1475 0.1647 ( 16491 PWs) bands (ev): -67.3653 -67.3653 -67.3645 -67.3645 -67.3603 -67.3603 -67.3596 -67.3596 -37.1484 -37.1484 -37.1483 -37.1483 -37.1318 -37.1318 -37.1316 -37.1316 -35.9557 -35.9557 -35.9556 -35.9556 -35.9485 -35.9485 -35.9482 -35.9482 -35.9341 -35.9341 -35.9339 -35.9339 -35.9069 -35.9069 -35.9067 -35.9067 1.1378 1.1378 1.6306 1.6306 2.1746 2.1746 2.2987 2.2987 6.4393 6.4393 6.5925 6.5925 6.6624 6.6624 7.2807 7.2807 7.7940 7.7940 7.9045 7.9045 8.1383 8.1383 8.2450 8.2450 8.3940 8.3940 8.5059 8.5059 8.7319 8.7319 8.7966 8.7966 9.4226 9.4226 9.4575 9.4575 9.5147 9.5147 9.6557 9.6557 9.8301 9.8301 9.9647 9.9647 10.0156 10.0156 10.0676 10.0676 10.4069 10.4069 10.4286 10.4286 10.6500 10.6500 10.7849 10.7849 10.8880 10.8880 10.9345 10.9345 11.0241 11.0241 11.1166 11.1166 11.2225 11.2225 11.7090 11.7090 11.8032 11.8032 11.8430 11.8430 12.2686 12.2686 12.4201 12.4201 12.6746 12.6746 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 0.9776 0.9776 0.5883 0.5883 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 k = 0.1667-0.2950 0.0000 ( 16486 PWs) bands (ev): -67.3651 -67.3651 -67.3651 -67.3651 -67.3592 -67.3592 -67.3592 -67.3592 -37.1484 -37.1484 -37.1484 -37.1484 -37.1317 -37.1317 -37.1317 -37.1317 -35.9557 -35.9557 -35.9555 -35.9555 -35.9484 -35.9484 -35.9483 -35.9483 -35.9341 -35.9341 -35.9338 -35.9338 -35.9068 -35.9068 -35.9068 -35.9068 1.4263 1.4263 1.4265 1.4265 2.1986 2.1986 2.2047 2.2047 6.0982 6.0982 6.1057 6.1057 7.1763 7.1763 7.1773 7.1773 8.0878 8.0878 8.0992 8.0992 8.2652 8.2652 8.2911 8.2911 8.3322 8.3322 8.3420 8.3420 8.7036 8.7036 8.7256 8.7256 9.5903 9.5903 9.6019 9.6019 9.7308 9.7308 9.7332 9.7332 9.8646 9.8646 9.8661 9.8661 10.1363 10.1363 10.1424 10.1424 10.2894 10.2894 10.2917 10.2917 10.5118 10.5118 10.5163 10.5163 10.9813 10.9813 10.9984 10.9984 11.1752 11.1752 11.1827 11.1827 11.2419 11.2419 11.2617 11.2617 11.8643 11.8643 11.8699 11.8699 12.3384 12.3384 12.3459 12.3459 12.6423 12.6423 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 0.0439 0.0439 0.0129 0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.2950 0.1647 ( 16474 PWs) bands (ev): -67.3643 -67.3643 -67.3643 -67.3643 -67.3594 -67.3594 -67.3594 -67.3594 -37.1484 -37.1484 -37.1484 -37.1484 -37.1317 -37.1317 -37.1317 -37.1317 -35.9557 -35.9557 -35.9556 -35.9556 -35.9484 -35.9484 -35.9483 -35.9483 -35.9340 -35.9340 -35.9339 -35.9339 -35.9067 -35.9067 -35.9067 -35.9067 1.5577 1.5577 1.5585 1.5585 2.0211 2.0211 2.0246 2.0246 6.3572 6.3572 6.3614 6.3614 6.9200 6.9200 6.9203 6.9203 8.0514 8.0514 8.0547 8.0547 8.2118 8.2118 8.2124 8.2124 8.4828 8.4828 8.4957 8.4957 8.7639 8.7639 8.7750 8.7750 9.5407 9.5407 9.5446 9.5446 9.6896 9.6896 9.6985 9.6985 9.8365 9.8365 9.8385 9.8385 10.0228 10.0228 10.0313 10.0313 10.2978 10.2978 10.3013 10.3013 10.7027 10.7027 10.7141 10.7141 10.9267 10.9267 10.9496 10.9496 11.0663 11.0663 11.0951 11.0951 11.5097 11.5097 11.5194 11.5194 11.8024 11.8024 11.8190 11.8190 12.3898 12.3898 12.3922 12.3922 12.8137 12.8144 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 0.7174 0.7174 0.3207 0.3207 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 k = 0.3333-0.0000-0.0000 ( 16449 PWs) bands (ev): -67.3638 -67.3638 -67.3623 -67.3623 -67.3597 -67.3597 -67.3592 -67.3592 -37.1453 -37.1453 -37.1451 -37.1451 -37.1357 -37.1357 -37.1354 -37.1354 -35.9562 -35.9562 -35.9560 -35.9560 -35.9526 -35.9526 -35.9521 -35.9521 -35.9262 -35.9262 -35.9260 -35.9260 -35.9116 -35.9116 -35.9113 -35.9113 1.4563 1.4563 2.3005 2.3005 2.3791 2.3791 2.4203 2.4203 6.2843 6.2843 6.7277 6.7277 7.1303 7.1303 7.1644 7.1644 7.2597 7.2597 7.5546 7.5546 8.2040 8.2040 8.2919 8.2919 8.3275 8.3275 8.4726 8.4726 8.4813 8.4813 8.5851 8.5851 9.3130 9.3130 9.5492 9.5492 9.5550 9.5550 9.7497 9.7497 9.8097 9.8097 9.8381 9.8381 9.9250 9.9250 10.0948 10.0948 10.1833 10.1833 10.2418 10.2418 10.2831 10.2831 10.5496 10.5496 10.7864 10.7864 10.8656 10.8656 10.9284 10.9284 10.9569 10.9569 11.1978 11.1978 11.5692 11.5692 11.7225 11.7225 11.9455 11.9455 12.5621 12.5621 12.7096 12.7096 12.7395 12.7395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9956 0.9956 0.6919 0.6919 0.2171 0.2171 0.0000 0.0000 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 0.1647 ( 16461 PWs) bands (ev): -67.3633 -67.3633 -67.3629 -67.3629 -67.3605 -67.3605 -67.3597 -67.3597 -37.1453 -37.1453 -37.1451 -37.1451 -37.1357 -37.1357 -37.1355 -37.1355 -35.9562 -35.9562 -35.9560 -35.9560 -35.9526 -35.9526 -35.9521 -35.9521 -35.9262 -35.9262 -35.9260 -35.9260 -35.9115 -35.9115 -35.9113 -35.9113 1.6205 1.6205 2.0058 2.0058 2.4369 2.4369 2.4508 2.4508 6.3014 6.3014 6.6701 6.6701 7.0506 7.0506 7.3963 7.3963 7.5512 7.5512 7.6919 7.6919 7.8118 7.8118 8.0250 8.0250 8.3775 8.3775 8.4977 8.4977 8.5407 8.5407 8.5858 8.5858 9.3349 9.3349 9.4387 9.4387 9.4906 9.4906 9.6312 9.6312 9.7446 9.7446 9.7615 9.7615 10.0641 10.0641 10.1170 10.1170 10.3311 10.3311 10.3664 10.3664 10.5056 10.5056 10.7262 10.7262 10.7671 10.7671 10.8455 10.8455 10.9717 10.9717 11.0011 11.0011 11.2052 11.2052 11.2637 11.2637 11.4121 11.4121 11.7270 11.7270 12.4851 12.4851 12.5499 12.5499 12.6810 12.6810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0855 0.0855 0.0106 0.0106 0.0000 0.0000 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 0.1475-0.0000 ( 16472 PWs) bands (ev): -67.3635 -67.3635 -67.3633 -67.3633 -67.3608 -67.3608 -67.3599 -67.3599 -37.1453 -37.1453 -37.1451 -37.1451 -37.1357 -37.1357 -37.1354 -37.1354 -35.9562 -35.9562 -35.9560 -35.9560 -35.9525 -35.9525 -35.9522 -35.9522 -35.9262 -35.9262 -35.9260 -35.9260 -35.9116 -35.9116 -35.9113 -35.9113 1.5818 1.5818 2.2080 2.2080 2.3796 2.3796 2.3868 2.3868 6.4364 6.4364 6.6460 6.6460 6.7469 6.7469 6.8940 6.8940 7.3902 7.3902 8.0138 8.0138 8.3018 8.3018 8.3103 8.3103 8.3618 8.3618 8.3870 8.3870 8.4424 8.4424 8.4922 8.4922 9.4414 9.4414 9.5157 9.5157 9.5831 9.5831 9.7437 9.7437 9.8196 9.8196 9.8668 9.8668 10.0275 10.0275 10.0424 10.0424 10.1113 10.1113 10.1251 10.1251 10.3756 10.3756 10.3936 10.3936 10.8406 10.8406 10.8966 10.8966 10.9368 10.9368 10.9796 10.9796 11.3256 11.3256 11.4186 11.4186 11.6580 11.6580 11.8456 11.8456 12.4317 12.4317 12.5094 12.5094 12.5369 12.5369 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 0.9993 0.9993 0.9586 0.9586 0.5468 0.5468 0.0494 0.0494 0.0000 0.0000 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 0.1475 0.1647 ( 16468 PWs) bands (ev): -67.3635 -67.3635 -67.3625 -67.3625 -67.3608 -67.3608 -67.3605 -67.3605 -37.1453 -37.1453 -37.1452 -37.1452 -37.1356 -37.1356 -37.1355 -37.1355 -35.9562 -35.9562 -35.9560 -35.9560 -35.9525 -35.9525 -35.9522 -35.9522 -35.9262 -35.9262 -35.9260 -35.9260 -35.9115 -35.9115 -35.9113 -35.9113 1.7282 1.7282 2.0532 2.0532 2.3381 2.3381 2.4063 2.4063 6.3757 6.3757 6.5537 6.5537 6.7849 6.7849 7.1358 7.1358 7.4452 7.4452 7.8835 7.8835 8.0938 8.0938 8.1651 8.1651 8.3967 8.3967 8.4677 8.4677 8.5040 8.5040 8.6315 8.6315 9.4014 9.4014 9.4936 9.4936 9.6201 9.6201 9.6668 9.6668 9.7109 9.7109 9.8598 9.8598 10.0054 10.0054 10.0473 10.0473 10.2622 10.2622 10.2950 10.2950 10.4054 10.4054 10.5557 10.5557 10.8804 10.8804 10.9079 10.9079 10.9797 10.9797 11.0586 11.0586 11.1898 11.1898 11.4318 11.4318 11.5244 11.5244 11.7783 11.7783 12.3593 12.3593 12.4106 12.4106 12.5033 12.5033 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 0.9871 0.9871 0.9103 0.9103 0.0491 0.0491 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 k = 0.3333-0.2950-0.0000 ( 16468 PWs) bands (ev): -67.3627 -67.3627 -67.3627 -67.3627 -67.3607 -67.3607 -67.3607 -67.3607 -37.1452 -37.1452 -37.1452 -37.1452 -37.1356 -37.1356 -37.1355 -37.1355 -35.9562 -35.9562 -35.9560 -35.9560 -35.9524 -35.9524 -35.9523 -35.9523 -35.9263 -35.9263 -35.9260 -35.9260 -35.9114 -35.9114 -35.9114 -35.9114 1.8929 1.8929 1.8943 1.8943 2.3803 2.3803 2.3888 2.3888 6.4491 6.4491 6.4510 6.4510 6.8528 6.8528 6.8615 6.8615 7.5417 7.5417 7.5807 7.5807 8.2605 8.2605 8.2651 8.2651 8.4272 8.4272 8.4452 8.4452 8.6118 8.6118 8.6304 8.6304 9.5848 9.5848 9.5896 9.5896 9.7917 9.7917 9.7933 9.7933 9.8536 9.8536 9.8558 9.8558 9.9109 9.9109 9.9146 9.9146 10.0502 10.0502 10.0629 10.0629 10.3018 10.3018 10.3052 10.3052 10.9131 10.9131 10.9296 10.9296 11.0675 11.0675 11.0787 11.0787 11.2543 11.2543 11.2556 11.2556 11.6151 11.6151 11.6162 11.6162 12.4118 12.4118 12.4236 12.4236 12.6161 12.6161 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 0.8733 0.8733 0.6727 0.6727 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 k = 0.3333-0.2950 0.1647 ( 16482 PWs) bands (ev): -67.3636 -67.3636 -67.3636 -67.3636 -67.3607 -67.3607 -67.3607 -67.3607 -37.1452 -37.1452 -37.1452 -37.1452 -37.1356 -37.1356 -37.1356 -37.1356 -35.9562 -35.9562 -35.9561 -35.9561 -35.9524 -35.9524 -35.9523 -35.9523 -35.9262 -35.9262 -35.9260 -35.9260 -35.9114 -35.9114 -35.9114 -35.9114 1.9764 1.9764 1.9765 1.9765 2.2898 2.2898 2.2945 2.2945 6.4347 6.4347 6.4373 6.4373 6.7873 6.7873 6.7952 6.7952 7.6213 7.6213 7.6370 7.6370 8.2209 8.2209 8.2236 8.2236 8.4458 8.4458 8.4610 8.4610 8.6565 8.6565 8.6697 8.6697 9.5394 9.5394 9.5414 9.5414 9.6842 9.6842 9.6892 9.6892 9.8610 9.8610 9.8646 9.8646 9.9539 9.9539 9.9593 9.9593 10.1989 10.1989 10.2015 10.2015 10.3358 10.3358 10.3390 10.3390 10.9467 10.9467 10.9812 10.9812 11.0354 11.0354 11.0654 11.0654 11.4360 11.4360 11.4364 11.4364 11.6040 11.6040 11.6049 11.6049 12.3355 12.3355 12.3496 12.3496 12.5404 12.5404 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 0.3689 0.3689 0.0444 0.0444 0.0009 0.0009 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 k =-0.5000 0.0000 0.0000 ( 16408 PWs) bands (ev): -67.3601 -67.3601 -67.3601 -67.3601 -67.3600 -67.3600 -67.3600 -67.3600 -37.1407 -37.1407 -37.1407 -37.1407 -37.1404 -37.1404 -37.1404 -37.1404 -35.9552 -35.9552 -35.9552 -35.9552 -35.9549 -35.9549 -35.9549 -35.9549 -35.9183 -35.9183 -35.9183 -35.9183 -35.9180 -35.9180 -35.9180 -35.9180 2.2291 2.2291 2.2291 2.2291 2.3918 2.3918 2.3918 2.3918 6.3816 6.3816 6.3816 6.3816 6.6218 6.6218 6.6218 6.6218 7.7470 7.7470 7.7470 7.7470 8.2354 8.2354 8.2354 8.2354 8.4889 8.4889 8.4889 8.4889 8.7162 8.7162 8.7162 8.7162 9.3340 9.3340 9.3341 9.3341 9.5664 9.5664 9.5665 9.5665 9.9463 9.9463 9.9463 9.9463 10.1229 10.1229 10.1229 10.1229 10.2006 10.2006 10.2006 10.2006 10.2177 10.2177 10.2177 10.2177 10.8345 10.8345 10.8345 10.8345 10.9517 10.9517 10.9517 10.9517 11.0854 11.0854 11.0854 11.0854 11.6727 11.6727 11.6728 11.6728 12.7068 12.7068 12.7068 12.7068 12.8005 12.8005 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 0.9996 0.9996 0.9996 0.9996 0.2878 0.2878 0.2877 0.2877 0.0000 0.0000 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 0.1647 ( 16434 PWs) bands (ev): -67.3615 -67.3615 -67.3615 -67.3615 -67.3602 -67.3602 -67.3602 -67.3602 -37.1407 -37.1407 -37.1407 -37.1407 -37.1404 -37.1404 -37.1404 -37.1404 -35.9553 -35.9553 -35.9552 -35.9552 -35.9549 -35.9549 -35.9549 -35.9549 -35.9184 -35.9184 -35.9183 -35.9183 -35.9180 -35.9180 -35.9180 -35.9180 2.2750 2.2750 2.2763 2.2763 2.3592 2.3592 2.3609 2.3609 5.9146 5.9146 5.9152 5.9152 7.1918 7.1918 7.2180 7.2180 7.8273 7.8273 7.8668 7.8668 8.1646 8.1646 8.1801 8.1801 8.3996 8.3996 8.4049 8.4049 8.6337 8.6337 8.6805 8.6805 9.3855 9.3855 9.3897 9.3897 9.4909 9.4909 9.4965 9.4965 9.8679 9.8679 9.8754 9.8754 10.0479 10.0479 10.0489 10.0489 10.3471 10.3471 10.3507 10.3507 10.5209 10.5209 10.5249 10.5249 10.7621 10.7621 10.7689 10.7689 10.9279 10.9279 10.9343 10.9343 10.9638 10.9638 10.9821 10.9821 11.4067 11.4067 11.4323 11.4323 12.5563 12.5563 12.5652 12.5652 12.6159 12.6159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7001 0.7001 0.5928 0.5928 0.1427 0.1427 0.0416 0.0416 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1475 0.0000 ( 16428 PWs) bands (ev): -67.3609 -67.3609 -67.3609 -67.3609 -67.3604 -67.3604 -67.3604 -67.3604 -37.1407 -37.1407 -37.1407 -37.1407 -37.1405 -37.1405 -37.1404 -37.1404 -35.9552 -35.9552 -35.9552 -35.9552 -35.9549 -35.9549 -35.9549 -35.9549 -35.9183 -35.9183 -35.9183 -35.9183 -35.9181 -35.9181 -35.9181 -35.9181 2.2601 2.2601 2.2601 2.2601 2.3743 2.3743 2.3743 2.3743 6.3858 6.3858 6.3858 6.3858 6.5922 6.5922 6.5922 6.5922 7.8934 7.8934 7.8934 7.8934 8.1014 8.1014 8.1014 8.1014 8.4337 8.4337 8.4337 8.4337 8.6556 8.6556 8.6556 8.6556 9.4702 9.4702 9.4702 9.4702 9.5674 9.5674 9.5674 9.5674 9.9762 9.9762 9.9762 9.9762 10.0578 10.0578 10.0579 10.0579 10.1475 10.1475 10.1476 10.1476 10.1552 10.1552 10.1552 10.1552 10.8488 10.8488 10.8488 10.8488 10.9259 10.9259 10.9259 10.9259 11.1394 11.1394 11.1394 11.1394 11.5497 11.5497 11.5497 11.5497 12.6221 12.6221 12.6222 12.6222 12.6478 12.6479 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 0.9987 0.9987 0.9987 0.9987 0.7299 0.7299 0.7298 0.7298 0.0000 0.0000 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 0.1475 0.1647 ( 16454 PWs) bands (ev): -67.3622 -67.3622 -67.3622 -67.3622 -67.3606 -67.3606 -67.3606 -67.3606 -37.1407 -37.1407 -37.1407 -37.1407 -37.1405 -37.1405 -37.1405 -37.1405 -35.9553 -35.9553 -35.9552 -35.9552 -35.9550 -35.9550 -35.9549 -35.9549 -35.9184 -35.9184 -35.9183 -35.9183 -35.9181 -35.9181 -35.9180 -35.9180 2.2947 2.2947 2.2955 2.2955 2.3540 2.3540 2.3553 2.3553 6.0233 6.0233 6.0236 6.0236 6.8800 6.8800 6.8934 6.8934 7.9216 7.9216 7.9572 7.9572 8.2192 8.2192 8.2227 8.2227 8.4227 8.4227 8.4250 8.4250 8.5659 8.5659 8.6018 8.6018 9.4755 9.4755 9.4835 9.4835 9.6082 9.6082 9.6088 9.6088 9.8668 9.8668 9.8785 9.8785 9.9818 9.9818 9.9862 9.9862 10.2591 10.2591 10.2617 10.2617 10.3617 10.3617 10.3693 10.3693 10.8086 10.8086 10.8090 10.8090 10.8910 10.8910 10.8918 10.8918 11.1709 11.1709 11.1899 11.1899 11.4491 11.4491 11.4708 11.4708 12.3984 12.3984 12.4056 12.4056 12.6092 12.6095 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 0.9999 0.9999 0.9999 0.9999 0.9723 0.9723 0.9707 0.9707 0.0000 0.0000 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 =-0.5000-0.2950 0.0000 ( 16408 PWs) bands (ev): -67.3600 -67.3600 -67.3600 -67.3600 -67.3600 -67.3600 -67.3600 -67.3600 -37.1406 -37.1406 -37.1406 -37.1406 -37.1405 -37.1405 -37.1405 -37.1405 -35.9551 -35.9551 -35.9551 -35.9551 -35.9550 -35.9550 -35.9550 -35.9550 -35.9182 -35.9182 -35.9182 -35.9182 -35.9181 -35.9181 -35.9181 -35.9181 2.3212 2.3212 2.3212 2.3212 2.3270 2.3270 2.3270 2.3270 6.4728 6.4728 6.4728 6.4728 6.4779 6.4779 6.4779 6.4779 8.0047 8.0047 8.0047 8.0047 8.0388 8.0388 8.0388 8.0388 8.4695 8.4695 8.4695 8.4695 8.4831 8.4831 8.4831 8.4831 9.6824 9.6824 9.6824 9.6824 9.6881 9.6881 9.6881 9.6881 9.9206 9.9206 9.9206 9.9206 9.9262 9.9262 9.9262 9.9262 10.0510 10.0510 10.0510 10.0510 10.0538 10.0538 10.0538 10.0538 10.8712 10.8712 10.8712 10.8712 10.8718 10.8718 10.8718 10.8718 11.3580 11.3580 11.3580 11.3580 11.3676 11.3676 11.3676 11.3676 12.5639 12.5639 12.5639 12.5640 12.5746 12.5746 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 0.9934 0.9934 0.9934 0.9934 0.9931 0.9931 0.9931 0.9931 0.0000 0.0000 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 =-0.5000-0.2950 0.1647 ( 16448 PWs) bands (ev): -67.3613 -67.3613 -67.3613 -67.3613 -67.3613 -67.3613 -67.3613 -67.3613 -37.1406 -37.1406 -37.1406 -37.1406 -37.1406 -37.1406 -37.1405 -37.1405 -35.9552 -35.9552 -35.9551 -35.9551 -35.9550 -35.9550 -35.9550 -35.9550 -35.9183 -35.9183 -35.9182 -35.9182 -35.9182 -35.9182 -35.9181 -35.9181 2.3290 2.3290 2.3316 2.3316 2.3320 2.3320 2.3352 2.3352 6.3614 6.3614 6.3671 6.3671 6.3742 6.3742 6.3743 6.3743 8.1224 8.1224 8.1559 8.1559 8.1583 8.1583 8.1631 8.1631 8.4475 8.4475 8.4506 8.4506 8.4534 8.4534 8.4812 8.4812 9.6902 9.6902 9.6926 9.6926 9.6996 9.6996 9.7042 9.7042 9.8495 9.8495 9.8603 9.8603 9.8620 9.8620 9.8712 9.8712 10.1955 10.1955 10.1972 10.1972 10.2004 10.2004 10.2006 10.2006 10.8523 10.8523 10.8551 10.8551 10.8586 10.8586 10.8596 10.8596 11.4419 11.4419 11.4452 11.4452 11.4476 11.4476 11.4521 11.4521 12.3931 12.3933 12.3936 12.3951 12.3980 12.3995 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 0.9983 0.9983 0.9980 0.9980 0.9974 0.9974 0.9972 0.9972 0.0000 0.0000 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 0.1475 0.0000 ( 16484 PWs) bands (ev): -67.3654 -67.3654 -67.3646 -67.3646 -67.3595 -67.3595 -67.3593 -67.3593 -37.1485 -37.1485 -37.1483 -37.1483 -37.1319 -37.1319 -37.1315 -37.1315 -35.9557 -35.9557 -35.9555 -35.9555 -35.9486 -35.9486 -35.9482 -35.9482 -35.9341 -35.9341 -35.9338 -35.9338 -35.9069 -35.9069 -35.9066 -35.9066 0.9369 0.9369 1.9948 1.9948 2.1032 2.1032 2.2850 2.2850 6.2303 6.2303 6.3058 6.3058 6.6309 6.6309 7.8509 7.8509 7.8707 7.8707 7.9285 7.9285 8.1391 8.1391 8.1607 8.1607 8.4244 8.4244 8.4473 8.4473 8.5180 8.5180 8.8357 8.8357 9.5853 9.5853 9.5999 9.5999 9.6731 9.6731 9.6863 9.6863 9.8592 9.8592 9.9229 9.9229 10.0688 10.0688 10.1585 10.1585 10.2098 10.2098 10.3281 10.3281 10.4308 10.4308 10.6114 10.6114 10.8879 10.8879 10.9346 10.9346 10.9850 10.9850 11.1053 11.1053 11.4354 11.4354 11.7209 11.7209 11.7823 11.7823 11.9433 11.9433 12.2530 12.2530 12.3783 12.3783 12.7111 12.7111 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 0.9778 0.9778 0.5871 0.5871 0.0339 0.0339 0.0000 0.0000 0.0000 0.0000 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 0.1475-0.1647 ( 16491 PWs) bands (ev): -67.3653 -67.3653 -67.3645 -67.3645 -67.3603 -67.3603 -67.3596 -67.3596 -37.1484 -37.1484 -37.1483 -37.1483 -37.1318 -37.1318 -37.1316 -37.1316 -35.9557 -35.9557 -35.9556 -35.9556 -35.9485 -35.9485 -35.9482 -35.9482 -35.9341 -35.9341 -35.9339 -35.9339 -35.9069 -35.9069 -35.9067 -35.9067 1.1378 1.1378 1.6306 1.6306 2.1746 2.1746 2.2987 2.2987 6.4393 6.4393 6.5925 6.5925 6.6624 6.6624 7.2807 7.2807 7.7940 7.7940 7.9045 7.9045 8.1383 8.1383 8.2450 8.2450 8.3940 8.3940 8.5059 8.5059 8.7319 8.7319 8.7966 8.7966 9.4226 9.4226 9.4575 9.4575 9.5147 9.5147 9.6557 9.6557 9.8301 9.8301 9.9647 9.9647 10.0156 10.0156 10.0676 10.0676 10.4070 10.4070 10.4286 10.4286 10.6500 10.6500 10.7849 10.7849 10.8880 10.8880 10.9345 10.9345 11.0241 11.0241 11.1166 11.1166 11.2225 11.2225 11.7089 11.7089 11.8032 11.8032 11.8430 11.8430 12.2686 12.2686 12.4201 12.4201 12.6746 12.6746 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 0.9776 0.9776 0.5883 0.5883 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 k =-0.3333 0.1475 0.0000 ( 16472 PWs) bands (ev): -67.3635 -67.3635 -67.3633 -67.3633 -67.3608 -67.3608 -67.3599 -67.3599 -37.1453 -37.1453 -37.1451 -37.1451 -37.1357 -37.1357 -37.1354 -37.1354 -35.9562 -35.9562 -35.9560 -35.9560 -35.9525 -35.9525 -35.9522 -35.9522 -35.9262 -35.9262 -35.9260 -35.9260 -35.9116 -35.9116 -35.9113 -35.9113 1.5818 1.5818 2.2080 2.2080 2.3796 2.3796 2.3868 2.3868 6.4364 6.4364 6.6460 6.6460 6.7469 6.7469 6.8940 6.8940 7.3902 7.3902 8.0138 8.0138 8.3018 8.3018 8.3103 8.3103 8.3618 8.3618 8.3870 8.3870 8.4424 8.4424 8.4922 8.4922 9.4413 9.4413 9.5157 9.5157 9.5831 9.5831 9.7437 9.7437 9.8196 9.8196 9.8668 9.8668 10.0275 10.0275 10.0424 10.0424 10.1113 10.1113 10.1251 10.1251 10.3756 10.3756 10.3936 10.3936 10.8406 10.8406 10.8966 10.8966 10.9368 10.9368 10.9796 10.9796 11.3256 11.3256 11.4186 11.4186 11.6580 11.6580 11.8456 11.8456 12.4317 12.4317 12.5094 12.5094 12.5369 12.5369 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 0.9993 0.9993 0.9586 0.9586 0.5469 0.5469 0.0494 0.0494 0.0000 0.0000 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 0.1475-0.1647 ( 16468 PWs) bands (ev): -67.3635 -67.3635 -67.3625 -67.3625 -67.3608 -67.3608 -67.3605 -67.3605 -37.1453 -37.1453 -37.1452 -37.1452 -37.1356 -37.1356 -37.1355 -37.1355 -35.9562 -35.9562 -35.9560 -35.9560 -35.9525 -35.9525 -35.9522 -35.9522 -35.9262 -35.9262 -35.9260 -35.9260 -35.9115 -35.9115 -35.9113 -35.9113 1.7282 1.7282 2.0532 2.0532 2.3381 2.3381 2.4063 2.4063 6.3757 6.3757 6.5537 6.5537 6.7849 6.7849 7.1358 7.1358 7.4452 7.4452 7.8835 7.8835 8.0938 8.0938 8.1651 8.1651 8.3967 8.3967 8.4677 8.4677 8.5040 8.5040 8.6315 8.6315 9.4014 9.4014 9.4936 9.4936 9.6201 9.6201 9.6668 9.6668 9.7109 9.7109 9.8598 9.8598 10.0054 10.0054 10.0473 10.0473 10.2622 10.2622 10.2950 10.2950 10.4054 10.4054 10.5557 10.5557 10.8804 10.8804 10.9079 10.9079 10.9797 10.9797 11.0586 11.0586 11.1898 11.1898 11.4318 11.4318 11.5244 11.5244 11.7783 11.7783 12.3593 12.3593 12.4106 12.4106 12.5033 12.5033 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 0.9871 0.9871 0.9103 0.9103 0.0491 0.0491 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 the Fermi energy is 10.9394 ev ! total energy = -906.08401606 Ry Harris-Foulkes estimate = -906.08401606 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -610.71739227 Ry hartree contribution = 344.28570793 Ry xc contribution = -143.65858855 Ry ewald contribution = -495.99229481 Ry smearing contrib. (-TS) = -0.00144836 Ry convergence has been achieved in 19 iterations Writing output data file ZrMnGe.save init_run : 8.04s CPU 8.23s WALL ( 1 calls) electrons : 324.17s CPU 331.62s WALL ( 1 calls) Called by init_run: wfcinit : 7.85s CPU 7.96s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 286.02s CPU 293.02s WALL ( 19 calls) sum_band : 37.08s CPU 37.48s WALL ( 19 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 20 calls) v_h : 0.01s CPU 0.01s WALL ( 20 calls) v_xc : 0.11s CPU 0.12s WALL ( 20 calls) newd : 0.84s CPU 0.86s WALL ( 20 calls) mix_rho : 0.10s CPU 0.10s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.68s CPU 0.73s WALL ( 1092 calls) cegterg : 278.64s CPU 285.20s WALL ( 532 calls) Called by sum_band: sum_band:bec : 0.43s CPU 0.39s WALL ( 532 calls) addusdens : 0.10s CPU 0.10s WALL ( 19 calls) Called by *egterg: h_psi : 191.36s CPU 194.01s WALL ( 2118 calls) s_psi : 7.61s CPU 7.74s WALL ( 2118 calls) g_psi : 0.30s CPU 0.29s WALL ( 1558 calls) cdiaghg : 56.28s CPU 56.56s WALL ( 2090 calls) cegterg:over : 12.27s CPU 12.09s WALL ( 1558 calls) cegterg:upda : 8.27s CPU 8.30s WALL ( 1558 calls) cegterg:last : 3.34s CPU 3.30s WALL ( 535 calls) cdiaghg:chol : 2.26s CPU 2.39s WALL ( 2090 calls) cdiaghg:inve : 1.73s CPU 1.72s WALL ( 2090 calls) cdiaghg:para : 4.01s CPU 3.85s WALL ( 4180 calls) Called by h_psi: h_psi:vloc : 168.86s CPU 171.22s WALL ( 2118 calls) h_psi:vnl : 22.06s CPU 22.37s WALL ( 2118 calls) add_vuspsi : 10.17s CPU 10.51s WALL ( 2118 calls) General routines calbec : 15.87s CPU 15.89s WALL ( 2650 calls) fft : 0.20s CPU 0.21s WALL ( 376 calls) fftw : 193.28s CPU 195.94s WALL ( 742552 calls) Parallel routines fft_scatter : 114.67s CPU 115.74s WALL ( 742928 calls) PWSCF : 5m43.11s CPU 5m54.03s WALL This run was terminated on: 22:53:59 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=