Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 3: 1: 7 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 33 33 9 2451 2451 375 Max 34 34 10 2464 2464 387 Sum 2443 2443 701 177211 177211 27459 bravais-lattice index = 14 lattice parameter (alat) = 13.1497 a.u. unit-cell volume = 1832.3488 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 78.00 number of Kohn-Sham states= 94 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)= 13.149704 celldm(2)= 1.000000 celldm(3)= 1.452176 celldm(4)= 0.021211 celldm(5)= 0.021211 celldm(6)= 0.831804 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.831804 0.555070 0.000000 ) a(3) = ( 0.030803 0.009334 1.451819 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.498557 -0.011582 ) b(2) = ( 0.000000 1.801575 -0.011582 ) b(3) = ( 0.000000 0.000000 0.688791 ) PseudoPot. # 1 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. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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. # 4 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 Mn 15.00 54.93800 Mn( 1.00) Se 6.00 78.96000 Se( 1.00) Sb 5.00 121.76000 Sb( 1.00) I 7.00 126.90450 I( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 38 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2295970), wk = 0.0266667 k( 3) = ( 0.0000000 0.3603150 -0.0023165), wk = 0.0266667 k( 4) = ( 0.0000000 0.3603150 0.2272806), wk = 0.0266667 k( 5) = ( 0.0000000 0.3603150 -0.2319135), wk = 0.0266667 k( 6) = ( 0.0000000 0.7206299 -0.0046330), wk = 0.0266667 k( 7) = ( 0.0000000 0.7206299 0.2249641), wk = 0.0266667 k( 8) = ( 0.0000000 0.7206299 -0.2342300), wk = 0.0266667 k( 9) = ( 0.2000000 -0.2997113 -0.0023165), wk = 0.0266667 k( 10) = ( 0.2000000 -0.2997113 0.2272806), wk = 0.0266667 k( 11) = ( 0.2000000 -0.2997113 -0.2319135), wk = 0.0266667 k( 12) = ( 0.2000000 0.0606036 -0.0046330), wk = 0.0266667 k( 13) = ( 0.2000000 0.0606036 0.2249641), wk = 0.0266667 k( 14) = ( 0.2000000 0.0606036 -0.2342300), wk = 0.0266667 k( 15) = ( 0.2000000 0.4209186 -0.0069494), wk = 0.0266667 k( 16) = ( 0.2000000 0.4209186 0.2226476), wk = 0.0266667 k( 17) = ( 0.2000000 0.4209186 -0.2365465), wk = 0.0266667 k( 18) = ( 0.2000000 -1.0203412 0.0023165), wk = 0.0266667 k( 19) = ( 0.2000000 -1.0203412 0.2319135), wk = 0.0266667 k( 20) = ( 0.2000000 -1.0203412 -0.2272806), wk = 0.0266667 k( 21) = ( 0.2000000 -0.6600263 -0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.6600263 0.2295970), wk = 0.0266667 k( 23) = ( 0.2000000 -0.6600263 -0.2295970), wk = 0.0266667 k( 24) = ( 0.4000000 -0.5994226 -0.0046330), wk = 0.0266667 k( 25) = ( 0.4000000 -0.5994226 0.2249641), wk = 0.0266667 k( 26) = ( 0.4000000 -0.5994226 -0.2342300), wk = 0.0266667 k( 27) = ( 0.4000000 -0.2391077 -0.0069494), wk = 0.0266667 k( 28) = ( 0.4000000 -0.2391077 0.2226476), wk = 0.0266667 k( 29) = ( 0.4000000 -0.2391077 -0.2365465), wk = 0.0266667 k( 30) = ( 0.4000000 0.1212073 -0.0092659), wk = 0.0266667 k( 31) = ( 0.4000000 0.1212073 0.2203311), wk = 0.0266667 k( 32) = ( 0.4000000 0.1212073 -0.2388629), wk = 0.0266667 k( 33) = ( 0.4000000 -1.3200525 -0.0000000), wk = 0.0266667 k( 34) = ( 0.4000000 -1.3200525 0.2295970), wk = 0.0266667 k( 35) = ( 0.4000000 -1.3200525 -0.2295970), wk = 0.0266667 k( 36) = ( 0.4000000 -0.9597376 -0.0023165), wk = 0.0266667 k( 37) = ( 0.4000000 -0.9597376 0.2272806), wk = 0.0266667 k( 38) = ( 0.4000000 -0.9597376 -0.2319135), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0266667 k( 9) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0266667 k( 11) = ( 0.2000000 -0.0000000 -0.3333333), wk = 0.0266667 k( 12) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 13) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 14) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0266667 k( 15) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0266667 k( 17) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0266667 k( 18) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 19) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0266667 k( 20) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 21) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 23) = ( 0.2000000 -0.2000000 -0.3333333), wk = 0.0266667 k( 24) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 25) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0266667 k( 26) = ( 0.4000000 -0.0000000 -0.3333333), wk = 0.0266667 k( 27) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0266667 k( 28) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0266667 k( 29) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0266667 k( 30) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 31) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0266667 k( 32) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0266667 k( 33) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 34) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 35) = ( 0.4000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 36) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 37) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0266667 k( 38) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0266667 Dense grid: 177211 G-vectors FFT dimensions: ( 75, 75, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 616, 94) NL pseudopotentials 1.22 Mb ( 308, 260) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2464) G-vector shells 0.02 Mb ( 2365) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.53 Mb ( 616, 376) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.75 Mb ( 260, 2, 94) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 77.99733, renormalised to 78.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 12.7 secs per-process dynamical memory: 93.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.86E-04, avg # of iterations = 1.0 total cpu time spent up to now is 61.5 secs total energy = -599.17096694 Ry Harris-Foulkes estimate = -599.68455079 Ry estimated scf accuracy < 0.76392305 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.79E-04, avg # of iterations = 4.4 total cpu time spent up to now is 97.5 secs total energy = -597.91912929 Ry Harris-Foulkes estimate = -601.64185689 Ry estimated scf accuracy < 36.50037225 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.79E-04, avg # of iterations = 6.4 total cpu time spent up to now is 142.6 secs total energy = -598.72349557 Ry Harris-Foulkes estimate = -600.80903618 Ry estimated scf accuracy < 31.06477512 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.79E-04, avg # of iterations = 5.5 total cpu time spent up to now is 185.3 secs total energy = -599.15929992 Ry Harris-Foulkes estimate = -599.72863426 Ry estimated scf accuracy < 4.19493372 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.79E-04, avg # of iterations = 2.3 total cpu time spent up to now is 208.5 secs total energy = -599.46436403 Ry Harris-Foulkes estimate = -599.55394357 Ry estimated scf accuracy < 2.29813678 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.79E-04, avg # of iterations = 1.0 total cpu time spent up to now is 229.8 secs total energy = -599.48946439 Ry Harris-Foulkes estimate = -599.51865315 Ry estimated scf accuracy < 0.97469735 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.79E-04, avg # of iterations = 1.0 total cpu time spent up to now is 251.0 secs total energy = -599.49995331 Ry Harris-Foulkes estimate = -599.51332502 Ry estimated scf accuracy < 0.63790524 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-04, avg # of iterations = 1.0 total cpu time spent up to now is 272.0 secs total energy = -599.50405326 Ry Harris-Foulkes estimate = -599.50588465 Ry estimated scf accuracy < 0.01478831 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 3.2 total cpu time spent up to now is 295.8 secs total energy = -599.50481495 Ry Harris-Foulkes estimate = -599.50588180 Ry estimated scf accuracy < 0.00667108 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.55E-06, avg # of iterations = 2.2 total cpu time spent up to now is 318.4 secs total energy = -599.50523863 Ry Harris-Foulkes estimate = -599.50552037 Ry estimated scf accuracy < 0.00149518 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-06, avg # of iterations = 5.5 total cpu time spent up to now is 345.3 secs total energy = -599.50535996 Ry Harris-Foulkes estimate = -599.50554699 Ry estimated scf accuracy < 0.01455484 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-06, avg # of iterations = 1.0 total cpu time spent up to now is 366.4 secs total energy = -599.50545508 Ry Harris-Foulkes estimate = -599.50547218 Ry estimated scf accuracy < 0.00070402 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-07, avg # of iterations = 1.0 total cpu time spent up to now is 387.3 secs total energy = -599.50545258 Ry Harris-Foulkes estimate = -599.50546586 Ry estimated scf accuracy < 0.00064269 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-07, avg # of iterations = 1.0 total cpu time spent up to now is 408.5 secs total energy = -599.50545895 Ry Harris-Foulkes estimate = -599.50546518 Ry estimated scf accuracy < 0.00051001 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-07, avg # of iterations = 1.0 total cpu time spent up to now is 429.4 secs total energy = -599.50546224 Ry Harris-Foulkes estimate = -599.50546301 Ry estimated scf accuracy < 0.00000489 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-09, avg # of iterations = 3.7 total cpu time spent up to now is 454.9 secs total energy = -599.50546238 Ry Harris-Foulkes estimate = -599.50546342 Ry estimated scf accuracy < 0.00009320 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-09, avg # of iterations = 1.0 total cpu time spent up to now is 475.9 secs total energy = -599.50546284 Ry Harris-Foulkes estimate = -599.50546305 Ry estimated scf accuracy < 0.00000181 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-09, avg # of iterations = 1.2 total cpu time spent up to now is 497.0 secs total energy = -599.50546290 Ry Harris-Foulkes estimate = -599.50546304 Ry estimated scf accuracy < 0.00000316 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-09, avg # of iterations = 1.0 total cpu time spent up to now is 517.3 secs total energy = -599.50546296 Ry Harris-Foulkes estimate = -599.50546299 Ry estimated scf accuracy < 0.00000028 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-10, avg # of iterations = 1.2 total cpu time spent up to now is 538.4 secs total energy = -599.50546297 Ry Harris-Foulkes estimate = -599.50546298 Ry estimated scf accuracy < 0.00000008 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.4 total cpu time spent up to now is 560.0 secs total energy = -599.50546298 Ry Harris-Foulkes estimate = -599.50546298 Ry estimated scf accuracy < 0.00000002 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-11, avg # of iterations = 1.9 total cpu time spent up to now is 582.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22129 PWs) bands (ev): -71.5920 -71.5920 -71.5535 -71.5535 -41.3772 -41.3772 -41.3389 -41.3389 -40.1959 -40.1959 -40.1728 -40.1728 -40.1530 -40.1530 -40.0946 -40.0946 -7.9960 -7.9960 -7.3089 -7.3089 -6.7008 -6.7008 -6.3539 -6.3539 -6.3347 -6.3347 -5.9375 -5.9375 -2.6296 -2.6296 -2.0964 -2.0964 1.6025 1.6025 1.7346 1.7346 2.0974 2.0974 2.5073 2.5073 2.8030 2.8030 2.8531 2.8531 2.8641 2.8641 3.3635 3.3635 3.9039 3.9039 4.1040 4.1040 4.1439 4.1439 4.2881 4.2881 4.6833 4.6833 4.7043 4.7043 4.8985 4.8985 5.0508 5.0508 5.4266 5.4266 5.5030 5.5030 6.2711 6.2711 6.3658 6.3658 6.4594 6.4594 6.5493 6.5493 6.6432 6.6432 6.7028 6.7028 6.9614 6.9614 7.1060 7.1060 7.3441 7.3441 7.4810 7.4810 7.5648 7.5648 8.2377 8.2377 8.4176 8.4176 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 0.9955 0.9955 0.7344 0.7344 0.0000 0.0000 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 0.2296 ( 22127 PWs) bands (ev): -71.5920 -71.5920 -71.5534 -71.5534 -41.3772 -41.3772 -41.3389 -41.3389 -40.1959 -40.1959 -40.1728 -40.1728 -40.1530 -40.1530 -40.0946 -40.0946 -7.9714 -7.9714 -7.3809 -7.3809 -6.6225 -6.6225 -6.4827 -6.4827 -6.1977 -6.1977 -5.9664 -5.9664 -2.6603 -2.6603 -2.0756 -2.0756 1.4826 1.4826 1.7816 1.7816 2.0139 2.0139 2.3396 2.3396 2.8470 2.8470 3.0188 3.0188 3.2497 3.2497 3.4092 3.4092 3.7835 3.7835 3.9551 3.9551 4.1807 4.1807 4.2590 4.2590 4.4732 4.4732 4.7522 4.7522 5.0197 5.0197 5.0594 5.0594 5.4750 5.4750 5.5507 5.5507 6.2729 6.2729 6.3781 6.3781 6.4738 6.4738 6.5732 6.5732 6.6553 6.6553 6.6988 6.6988 7.0421 7.0421 7.0821 7.0821 7.2137 7.2137 7.4567 7.4567 7.5113 7.5113 8.2407 8.2407 8.4659 8.4659 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 0.9891 0.9891 0.7872 0.7872 0.0000 0.0000 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 0.3603-0.0023 ( 22136 PWs) bands (ev): -71.5920 -71.5920 -71.5535 -71.5535 -41.3773 -41.3773 -41.3391 -41.3391 -40.1959 -40.1959 -40.1730 -40.1730 -40.1533 -40.1533 -40.0947 -40.0947 -7.7472 -7.7472 -7.1203 -7.1203 -6.5821 -6.5821 -6.3587 -6.3587 -6.2556 -6.2556 -5.9113 -5.9113 -2.7621 -2.7621 -2.1585 -2.1585 1.4071 1.4071 1.7923 1.7923 1.9242 1.9242 2.1335 2.1335 2.3841 2.3841 2.6644 2.6644 2.8995 2.8995 3.0889 3.0889 3.2631 3.2631 3.4800 3.4800 3.7438 3.7438 4.0783 4.0783 4.3310 4.3310 4.4646 4.4646 4.6784 4.6784 5.0057 5.0057 5.2031 5.2031 5.3298 5.3298 6.4701 6.4701 6.5211 6.5211 6.5687 6.5687 6.6276 6.6276 6.6716 6.6716 6.7631 6.7631 7.1217 7.1217 7.3249 7.3249 7.4840 7.4840 7.8437 7.8437 8.2561 8.2561 8.5122 8.5122 8.7102 8.7103 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 0.9986 0.9986 0.9647 0.9647 0.0317 0.0317 0.0000 0.0000 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 0.3603 0.2273 ( 22130 PWs) bands (ev): -71.5919 -71.5919 -71.5534 -71.5534 -41.3773 -41.3773 -41.3391 -41.3391 -40.1959 -40.1959 -40.1730 -40.1730 -40.1533 -40.1533 -40.0947 -40.0947 -7.7272 -7.7272 -7.1674 -7.1674 -6.5770 -6.5770 -6.3983 -6.3983 -6.1714 -6.1714 -5.9271 -5.9271 -2.7634 -2.7634 -2.1592 -2.1592 1.4411 1.4411 1.6888 1.6888 1.7663 1.7663 2.1130 2.1130 2.4555 2.4555 2.6789 2.6789 2.7696 2.7696 3.1498 3.1498 3.5082 3.5082 3.6309 3.6309 3.8766 3.8766 4.1001 4.1001 4.3245 4.3245 4.4856 4.4856 4.6132 4.6132 4.9444 4.9444 5.0308 5.0308 5.2912 5.2912 6.4935 6.4935 6.5534 6.5534 6.5987 6.5987 6.6410 6.6410 6.7175 6.7175 6.7839 6.7839 7.2131 7.2131 7.3166 7.3166 7.4562 7.4562 7.7274 7.7274 7.9911 7.9911 8.5245 8.5245 8.7361 8.7361 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 0.9998 0.9998 0.9962 0.9962 0.4835 0.4835 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3603-0.2319 ( 22131 PWs) bands (ev): -71.5919 -71.5919 -71.5534 -71.5534 -41.3773 -41.3773 -41.3391 -41.3391 -40.1959 -40.1959 -40.1730 -40.1730 -40.1533 -40.1533 -40.0947 -40.0947 -7.7233 -7.7233 -7.1846 -7.1846 -6.4934 -6.4934 -6.4737 -6.4737 -6.1582 -6.1582 -5.9356 -5.9356 -2.7706 -2.7706 -2.1483 -2.1483 1.4433 1.4433 1.6326 1.6326 1.7554 1.7554 2.1380 2.1380 2.4761 2.4761 2.6885 2.6885 2.8526 2.8526 3.0864 3.0864 3.5177 3.5177 3.6635 3.6635 3.8623 3.8623 4.0800 4.0800 4.3315 4.3315 4.4580 4.4580 4.6886 4.6886 4.8944 4.8944 5.0620 5.0620 5.1680 5.1680 6.4935 6.4935 6.5501 6.5501 6.6084 6.6084 6.6528 6.6528 6.7178 6.7178 6.8124 6.8124 7.1801 7.1801 7.3067 7.3067 7.5333 7.5333 7.6906 7.6906 8.2097 8.2097 8.4432 8.4432 8.6168 8.6168 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 0.9996 0.9996 0.9909 0.9909 0.4788 0.4788 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7206-0.0046 ( 22156 PWs) bands (ev): -71.5923 -71.5923 -71.5537 -71.5537 -41.3775 -41.3775 -41.3393 -41.3393 -40.1959 -40.1959 -40.1734 -40.1734 -40.1538 -40.1538 -40.0948 -40.0948 -7.1190 -7.1190 -6.7109 -6.7109 -6.5243 -6.5243 -6.4753 -6.4753 -6.0783 -6.0783 -5.8857 -5.8857 -2.9971 -2.9971 -2.6563 -2.6563 0.9761 0.9761 1.2724 1.2724 1.7785 1.7785 1.9723 1.9723 2.1750 2.1750 2.4147 2.4147 2.7703 2.7703 3.0550 3.0550 3.1763 3.1763 3.3472 3.3472 3.5610 3.5610 3.8743 3.8743 4.0213 4.0213 4.1283 4.1283 4.2588 4.2588 4.4064 4.4064 4.6266 4.6266 4.9011 4.9011 6.3652 6.3652 6.4411 6.4411 6.5284 6.5284 6.6691 6.6691 6.7035 6.7035 6.7381 6.7381 6.9445 6.9445 7.4518 7.4518 7.5601 7.5601 7.8666 7.8666 8.2894 8.2894 8.7609 8.7609 8.8486 8.8486 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 0.9705 0.9705 0.7245 0.7245 0.1706 0.1706 0.0000 0.0000 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 0.7206 0.2250 ( 22167 PWs) bands (ev): -71.5925 -71.5925 -71.5539 -71.5539 -41.3775 -41.3775 -41.3393 -41.3393 -40.1959 -40.1959 -40.1734 -40.1734 -40.1538 -40.1538 -40.0948 -40.0948 -7.1084 -7.1084 -6.7166 -6.7166 -6.5319 -6.5319 -6.4829 -6.4829 -6.0655 -6.0655 -5.8938 -5.8938 -2.9730 -2.9730 -2.6551 -2.6551 0.9853 0.9853 1.3344 1.3344 1.7326 1.7326 1.8452 1.8452 2.0732 2.0732 2.3051 2.3051 2.7105 2.7105 2.9619 2.9619 3.3577 3.3577 3.5310 3.5310 3.6688 3.6688 3.8138 3.8138 3.9901 3.9901 4.1728 4.1728 4.3877 4.3877 4.5182 4.5182 4.6546 4.6546 4.8216 4.8216 6.3862 6.3862 6.4827 6.4827 6.6228 6.6228 6.6492 6.6492 6.7134 6.7134 6.7257 6.7257 7.0967 7.0967 7.3050 7.3050 7.5850 7.5850 7.7142 7.7142 8.3767 8.3767 8.4737 8.4737 8.6355 8.6355 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 0.9990 0.9990 0.9930 0.9930 0.5594 0.5594 0.3394 0.3394 0.0000 0.0000 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 0.7206-0.2342 ( 22157 PWs) bands (ev): -71.5923 -71.5923 -71.5537 -71.5537 -41.3775 -41.3775 -41.3393 -41.3393 -40.1959 -40.1959 -40.1734 -40.1734 -40.1538 -40.1538 -40.0948 -40.0948 -7.1036 -7.1036 -6.7352 -6.7352 -6.5359 -6.5359 -6.4615 -6.4615 -6.0691 -6.0691 -5.8934 -5.8934 -2.9718 -2.9718 -2.6570 -2.6570 1.0052 1.0052 1.1883 1.1883 1.7296 1.7296 2.0450 2.0450 2.1684 2.1684 2.3006 2.3006 2.7257 2.7257 2.9088 2.9088 3.1922 3.1922 3.5238 3.5238 3.6190 3.6190 3.9139 3.9139 3.9923 3.9923 4.1337 4.1337 4.2104 4.2104 4.4389 4.4389 4.7590 4.7590 5.0310 5.0310 6.4045 6.4045 6.4877 6.4877 6.5810 6.5810 6.6619 6.6619 6.7006 6.7006 6.7310 6.7310 7.1094 7.1094 7.3716 7.3716 7.5279 7.5279 7.8087 7.8087 8.2977 8.2977 8.5198 8.5198 8.6811 8.6811 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 0.9824 0.9824 0.7646 0.7646 0.2582 0.2582 0.0000 0.0000 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 = 0.2000-0.2997-0.0023 ( 22136 PWs) bands (ev): -71.5920 -71.5920 -71.5535 -71.5535 -41.3773 -41.3773 -41.3391 -41.3391 -40.1959 -40.1959 -40.1730 -40.1730 -40.1533 -40.1533 -40.0947 -40.0947 -7.7472 -7.7472 -7.1203 -7.1203 -6.5821 -6.5821 -6.3587 -6.3587 -6.2556 -6.2556 -5.9113 -5.9113 -2.7621 -2.7621 -2.1585 -2.1585 1.4071 1.4071 1.7923 1.7923 1.9242 1.9242 2.1335 2.1335 2.3841 2.3841 2.6644 2.6644 2.8995 2.8995 3.0889 3.0889 3.2631 3.2631 3.4800 3.4800 3.7438 3.7438 4.0783 4.0783 4.3310 4.3310 4.4646 4.4646 4.6784 4.6784 5.0057 5.0057 5.2031 5.2031 5.3298 5.3298 6.4701 6.4701 6.5211 6.5211 6.5687 6.5687 6.6276 6.6276 6.6716 6.6716 6.7631 6.7631 7.1217 7.1217 7.3249 7.3249 7.4840 7.4840 7.8437 7.8437 8.2561 8.2561 8.5122 8.5122 8.7102 8.7103 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 0.9986 0.9986 0.9647 0.9647 0.0317 0.0317 0.0000 0.0000 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 = 0.2000-0.2997 0.2273 ( 22130 PWs) bands (ev): -71.5919 -71.5919 -71.5534 -71.5534 -41.3773 -41.3773 -41.3391 -41.3391 -40.1959 -40.1959 -40.1730 -40.1730 -40.1533 -40.1533 -40.0947 -40.0947 -7.7272 -7.7272 -7.1674 -7.1674 -6.5770 -6.5770 -6.3983 -6.3983 -6.1714 -6.1714 -5.9271 -5.9271 -2.7634 -2.7634 -2.1592 -2.1592 1.4411 1.4411 1.6888 1.6888 1.7663 1.7663 2.1130 2.1130 2.4555 2.4555 2.6789 2.6789 2.7696 2.7696 3.1498 3.1498 3.5082 3.5082 3.6309 3.6309 3.8766 3.8766 4.1001 4.1001 4.3245 4.3245 4.4856 4.4856 4.6132 4.6132 4.9444 4.9444 5.0308 5.0308 5.2912 5.2912 6.4935 6.4935 6.5534 6.5534 6.5987 6.5987 6.6410 6.6410 6.7175 6.7175 6.7839 6.7839 7.2131 7.2131 7.3166 7.3166 7.4562 7.4562 7.7274 7.7274 7.9911 7.9911 8.5245 8.5245 8.7361 8.7361 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 0.9998 0.9998 0.9962 0.9962 0.4835 0.4835 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2997-0.2319 ( 22131 PWs) bands (ev): -71.5919 -71.5919 -71.5534 -71.5534 -41.3773 -41.3773 -41.3391 -41.3391 -40.1959 -40.1959 -40.1730 -40.1730 -40.1533 -40.1533 -40.0947 -40.0947 -7.7233 -7.7233 -7.1846 -7.1846 -6.4934 -6.4934 -6.4737 -6.4737 -6.1582 -6.1582 -5.9356 -5.9356 -2.7706 -2.7706 -2.1483 -2.1483 1.4433 1.4433 1.6326 1.6326 1.7554 1.7554 2.1380 2.1380 2.4761 2.4761 2.6885 2.6885 2.8526 2.8526 3.0864 3.0864 3.5177 3.5177 3.6635 3.6635 3.8623 3.8623 4.0800 4.0800 4.3315 4.3315 4.4580 4.4580 4.6886 4.6886 4.8944 4.8944 5.0620 5.0620 5.1680 5.1680 6.4935 6.4935 6.5501 6.5501 6.6084 6.6084 6.6528 6.6528 6.7178 6.7178 6.8124 6.8124 7.1801 7.1801 7.3067 7.3067 7.5333 7.5333 7.6906 7.6906 8.2097 8.2097 8.4432 8.4432 8.6168 8.6168 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 0.9996 0.9996 0.9909 0.9909 0.4788 0.4788 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0606-0.0046 ( 22153 PWs) bands (ev): -71.5925 -71.5925 -71.5539 -71.5539 -41.3772 -41.3772 -41.3389 -41.3389 -40.1960 -40.1960 -40.1728 -40.1728 -40.1530 -40.1530 -40.0946 -40.0946 -7.9383 -7.9383 -7.3447 -7.3447 -6.6672 -6.6672 -6.4208 -6.4208 -6.3151 -6.3151 -6.0066 -6.0066 -2.6686 -2.6686 -1.9533 -1.9533 1.5756 1.5756 1.7551 1.7551 2.2978 2.2978 2.3751 2.3751 2.7328 2.7328 2.8610 2.8610 3.2578 3.2578 3.3736 3.3736 3.7902 3.7902 3.8755 3.8755 4.0812 4.0812 4.2174 4.2174 4.5085 4.5085 4.7824 4.7824 4.9550 4.9550 5.0394 5.0394 5.3156 5.3156 5.5384 5.5384 6.2491 6.2491 6.3343 6.3343 6.4658 6.4658 6.6245 6.6245 6.7034 6.7034 6.7271 6.7271 7.0318 7.0318 7.1721 7.1721 7.2187 7.2187 7.5893 7.5893 7.7034 7.7034 8.2740 8.2740 8.4321 8.4321 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 0.9989 0.9989 0.7251 0.7251 0.3161 0.3161 0.0000 0.0000 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 = 0.2000 0.0606 0.2250 ( 22110 PWs) bands (ev): -71.5916 -71.5916 -71.5531 -71.5531 -41.3772 -41.3772 -41.3389 -41.3389 -40.1959 -40.1959 -40.1728 -40.1728 -40.1529 -40.1529 -40.0946 -40.0946 -7.9214 -7.9214 -7.3703 -7.3703 -6.7190 -6.7190 -6.4257 -6.4257 -6.2319 -6.2319 -6.0135 -6.0135 -2.6739 -2.6739 -1.9625 -1.9625 1.3719 1.3719 1.7654 1.7654 2.2785 2.2785 2.4657 2.4657 2.8381 2.8381 3.1114 3.1114 3.1453 3.1453 3.4079 3.4079 3.7332 3.7332 4.0179 4.0179 4.0741 4.0741 4.2147 4.2147 4.3533 4.3533 4.7856 4.7856 4.9358 4.9358 5.0621 5.0621 5.2579 5.2579 5.5684 5.5684 6.2538 6.2538 6.3357 6.3357 6.4932 6.4932 6.5953 6.5953 6.6585 6.6585 6.8158 6.8158 7.0033 7.0033 7.2082 7.2082 7.3485 7.3485 7.5592 7.5592 7.6212 7.6212 8.2591 8.2591 8.4915 8.4915 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 0.9999 0.9999 0.9862 0.9862 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0606-0.2342 ( 22141 PWs) bands (ev): -71.5923 -71.5923 -71.5537 -71.5537 -41.3772 -41.3772 -41.3389 -41.3389 -40.1959 -40.1959 -40.1728 -40.1728 -40.1530 -40.1530 -40.0946 -40.0946 -7.9130 -7.9130 -7.4033 -7.4033 -6.6054 -6.6054 -6.5275 -6.5275 -6.1962 -6.1962 -6.0382 -6.0382 -2.6832 -2.6832 -1.9408 -1.9408 1.2961 1.2961 1.8052 1.8052 2.1679 2.1679 2.5473 2.5473 2.8433 2.8433 3.1147 3.1147 3.3190 3.3190 3.5051 3.5051 3.6349 3.6349 3.9532 3.9532 4.0856 4.0856 4.2008 4.2008 4.4009 4.4009 4.6398 4.6398 4.9125 4.9125 4.9941 4.9941 5.3629 5.3629 5.5805 5.5805 6.2549 6.2549 6.3518 6.3518 6.4758 6.4758 6.6207 6.6207 6.6949 6.6949 6.7605 6.7605 7.0226 7.0226 7.1640 7.1640 7.2283 7.2283 7.5747 7.5747 7.7214 7.7214 8.1598 8.1598 8.5131 8.5131 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 0.9991 0.9991 0.8311 0.8311 0.0383 0.0383 0.0000 0.0000 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 = 0.2000 0.4209-0.0069 ( 22110 PWs) bands (ev): -71.5914 -71.5914 -71.5528 -71.5528 -41.3773 -41.3773 -41.3391 -41.3391 -40.1959 -40.1959 -40.1730 -40.1730 -40.1533 -40.1533 -40.0947 -40.0947 -7.6477 -7.6477 -7.1943 -7.1943 -6.5581 -6.5581 -6.3765 -6.3765 -6.2504 -6.2504 -6.0159 -6.0159 -2.8160 -2.8160 -2.0480 -2.0480 1.5247 1.5247 1.6581 1.6581 1.9861 1.9861 2.1911 2.1911 2.5557 2.5557 2.6732 2.6732 2.9161 2.9161 3.1784 3.1784 3.4126 3.4126 3.5432 3.5432 3.8644 3.8644 4.0493 4.0493 4.2363 4.2363 4.3617 4.3617 4.7253 4.7253 4.8340 4.8340 4.9589 4.9589 5.2068 5.2068 6.4556 6.4556 6.5046 6.5046 6.5408 6.5408 6.6180 6.6180 6.6690 6.6690 6.7664 6.7664 6.9415 6.9415 7.2873 7.2873 7.3958 7.3958 7.8549 7.8549 8.2629 8.2629 8.4487 8.4487 8.8199 8.8199 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 0.9993 0.9993 0.9707 0.9707 0.0251 0.0251 0.0000 0.0000 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 = 0.2000 0.4209 0.2226 ( 22146 PWs) bands (ev): -71.5922 -71.5922 -71.5537 -71.5537 -41.3773 -41.3773 -41.3391 -41.3391 -40.1959 -40.1959 -40.1730 -40.1730 -40.1533 -40.1533 -40.0947 -40.0947 -7.6381 -7.6381 -7.1878 -7.1878 -6.6403 -6.6403 -6.3860 -6.3860 -6.1827 -6.1827 -6.0020 -6.0020 -2.7947 -2.7947 -2.0709 -2.0709 1.4333 1.4333 1.7541 1.7541 1.7972 1.7972 2.0476 2.0476 2.6330 2.6330 2.7693 2.7693 2.9083 2.9083 3.2266 3.2266 3.5049 3.5049 3.7564 3.7564 3.8834 3.8834 4.0417 4.0417 4.3177 4.3177 4.4446 4.4446 4.6003 4.6003 4.7855 4.7855 4.9550 4.9550 5.1401 5.1401 6.4679 6.4679 6.5202 6.5202 6.5514 6.5514 6.6252 6.6252 6.6935 6.6935 6.7222 6.7222 7.0963 7.0963 7.1741 7.1741 7.3403 7.3403 7.5691 7.5691 8.2399 8.2399 8.4204 8.4204 8.7311 8.7311 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 0.9988 0.9988 0.8451 0.8451 0.3996 0.3996 0.0000 0.0000 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 = 0.2000 0.4209-0.2365 ( 22140 PWs) bands (ev): -71.5920 -71.5920 -71.5535 -71.5535 -41.3773 -41.3773 -41.3391 -41.3391 -40.1959 -40.1959 -40.1730 -40.1730 -40.1533 -40.1533 -40.0947 -40.0947 -7.6279 -7.6279 -7.2213 -7.2213 -6.5745 -6.5745 -6.4323 -6.4323 -6.1502 -6.1502 -6.0315 -6.0315 -2.8030 -2.8030 -2.0561 -2.0561 1.4123 1.4123 1.6572 1.6572 1.7830 1.7830 2.1559 2.1559 2.7038 2.7038 2.8286 2.8286 2.9019 2.9019 3.0894 3.0894 3.5483 3.5483 3.7571 3.7571 3.9713 3.9713 4.1388 4.1388 4.2743 4.2743 4.4136 4.4136 4.5458 4.5458 4.7399 4.7399 4.8587 4.8587 5.1230 5.1230 6.4649 6.4649 6.5278 6.5278 6.5759 6.5759 6.6095 6.6095 6.6711 6.6711 6.7821 6.7821 7.0264 7.0264 7.2656 7.2656 7.3289 7.3289 7.7444 7.7444 8.2241 8.2241 8.4411 8.4411 8.6454 8.6454 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 0.9996 0.9996 0.9659 0.9659 0.0081 0.0081 0.0000 0.0000 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 = 0.2000-1.0203 0.0023 ( 22126 PWs) bands (ev): -71.5916 -71.5916 -71.5530 -71.5530 -41.3775 -41.3775 -41.3393 -41.3393 -40.1959 -40.1959 -40.1734 -40.1734 -40.1538 -40.1538 -40.0948 -40.0948 -7.0295 -7.0295 -6.7919 -6.7919 -6.5476 -6.5476 -6.4594 -6.4594 -6.0327 -6.0327 -5.9493 -5.9493 -2.9960 -2.9960 -2.6925 -2.6925 1.0968 1.0968 1.1695 1.1695 1.7783 1.7783 2.0736 2.0736 2.1548 2.1548 2.5174 2.5174 2.8792 2.8792 3.0683 3.0683 3.3321 3.3321 3.4883 3.4883 3.6590 3.6590 3.8123 3.8123 3.8888 3.8888 3.9872 3.9872 4.1887 4.1887 4.2987 4.2987 4.6063 4.6063 4.8560 4.8560 6.3420 6.3420 6.4074 6.4074 6.5206 6.5206 6.6177 6.6177 6.6776 6.6776 6.7211 6.7211 6.9570 6.9570 7.1835 7.1835 7.5228 7.5228 7.7195 7.7195 8.5341 8.5341 8.7253 8.7253 9.0750 9.0750 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 0.9993 0.9993 0.9464 0.9464 0.4185 0.4185 0.0000 0.0000 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 = 0.2000-1.0203 0.2319 ( 22152 PWs) bands (ev): -71.5921 -71.5921 -71.5536 -71.5536 -41.3775 -41.3775 -41.3393 -41.3393 -40.1959 -40.1959 -40.1734 -40.1734 -40.1538 -40.1538 -40.0948 -40.0948 -7.0273 -7.0273 -6.7748 -6.7748 -6.5457 -6.5457 -6.4882 -6.4882 -6.0275 -6.0275 -5.9539 -5.9539 -2.9721 -2.9721 -2.6878 -2.6878 1.1055 1.1055 1.2763 1.2763 1.7588 1.7588 1.8871 1.8871 2.0551 2.0551 2.2460 2.2460 2.8480 2.8480 3.1322 3.1322 3.3751 3.3751 3.5812 3.5812 3.7194 3.7194 3.8811 3.8811 4.0107 4.0107 4.0986 4.0986 4.2492 4.2492 4.4483 4.4483 4.5670 4.5670 4.8429 4.8429 6.3623 6.3623 6.4437 6.4437 6.5612 6.5612 6.5925 6.5925 6.6962 6.6962 6.7253 6.7253 6.9634 6.9634 7.3044 7.3044 7.3919 7.3919 7.5680 7.5680 8.3959 8.3959 8.5684 8.5684 8.8835 8.8835 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 0.9999 0.9999 0.8175 0.8175 0.3453 0.3453 0.0000 0.0000 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 = 0.2000-1.0203-0.2273 ( 22145 PWs) bands (ev): -71.5920 -71.5920 -71.5534 -71.5534 -41.3775 -41.3775 -41.3393 -41.3393 -40.1959 -40.1959 -40.1734 -40.1734 -40.1538 -40.1538 -40.0948 -40.0948 -7.0216 -7.0216 -6.7876 -6.7876 -6.5524 -6.5524 -6.4724 -6.4724 -6.0295 -6.0295 -5.9537 -5.9537 -2.9712 -2.9712 -2.6892 -2.6892 1.0714 1.0714 1.2698 1.2698 1.7029 1.7029 1.9978 1.9978 2.0799 2.0799 2.3358 2.3358 2.8435 2.8435 3.0093 3.0093 3.3963 3.3963 3.5391 3.5391 3.6957 3.6957 3.8512 3.8512 3.9457 3.9457 4.1361 4.1361 4.2752 4.2752 4.3119 4.3119 4.7726 4.7726 4.8714 4.8714 6.3568 6.3568 6.4497 6.4497 6.5297 6.5297 6.5984 6.5984 6.6935 6.6935 6.7237 6.7237 7.0536 7.0536 7.1640 7.1640 7.4446 7.4446 7.6390 7.6390 8.3772 8.3772 8.5794 8.5794 8.8376 8.8376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8460 0.8460 0.3726 0.3726 0.0000 0.0000 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 = 0.2000-0.6600-0.0000 ( 22185 PWs) bands (ev): -71.5929 -71.5929 -71.5544 -71.5544 -41.3775 -41.3775 -41.3393 -41.3393 -40.1960 -40.1960 -40.1734 -40.1734 -40.1538 -40.1538 -40.0948 -40.0948 -7.1580 -7.1580 -6.6807 -6.6807 -6.5035 -6.5035 -6.4881 -6.4881 -6.0937 -6.0937 -5.8590 -5.8590 -2.9967 -2.9967 -2.6348 -2.6348 0.9306 0.9306 1.3430 1.3430 1.7101 1.7101 1.9944 1.9944 2.0699 2.0699 2.4514 2.4514 2.6975 2.6975 3.0088 3.0088 3.0811 3.0811 3.2943 3.2943 3.4924 3.4924 3.8777 3.8777 4.1568 4.1568 4.2173 4.2173 4.3204 4.3204 4.4927 4.4927 4.6928 4.6928 4.8028 4.8028 6.3580 6.3580 6.4719 6.4719 6.5468 6.5468 6.6866 6.6866 6.7063 6.7063 6.7740 6.7740 7.0446 7.0446 7.4064 7.4064 7.6089 7.6089 7.8191 7.8191 8.5425 8.5425 8.6872 8.6872 8.8183 8.8183 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 0.9012 0.9012 0.6819 0.6819 0.0146 0.0146 0.0000 0.0000 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 = 0.2000-0.6600 0.2296 ( 22161 PWs) bands (ev): -71.5924 -71.5924 -71.5539 -71.5539 -41.3775 -41.3775 -41.3393 -41.3393 -40.1959 -40.1959 -40.1734 -40.1734 -40.1538 -40.1538 -40.0948 -40.0948 -7.1427 -7.1427 -6.7133 -6.7133 -6.5165 -6.5165 -6.4672 -6.4672 -6.0803 -6.0803 -5.8676 -5.8676 -2.9720 -2.9720 -2.6365 -2.6365 0.9679 0.9679 1.2013 1.2013 1.8405 1.8405 1.9114 1.9114 2.0568 2.0568 2.2803 2.2803 2.6662 2.6662 2.9648 2.9648 3.1934 3.1934 3.4244 3.4244 3.6471 3.6471 3.8829 3.8829 4.0334 4.0334 4.1206 4.1206 4.3170 4.3170 4.5550 4.5550 4.6793 4.6793 5.0036 5.0036 6.4400 6.4400 6.5382 6.5382 6.6001 6.6001 6.6780 6.6780 6.7115 6.7115 6.7476 6.7476 7.1886 7.1886 7.4764 7.4764 7.5884 7.5884 7.7194 7.7194 8.2285 8.2285 8.4015 8.4015 8.7282 8.7282 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 0.9998 0.9998 0.9448 0.9448 0.5931 0.5931 0.0928 0.0928 0.0000 0.0000 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 = 0.2000-0.6600-0.2296 ( 22161 PWs) bands (ev): -71.5924 -71.5924 -71.5539 -71.5539 -41.3775 -41.3775 -41.3393 -41.3393 -40.1959 -40.1959 -40.1734 -40.1734 -40.1538 -40.1538 -40.0948 -40.0948 -7.1427 -7.1427 -6.7133 -6.7133 -6.5165 -6.5165 -6.4672 -6.4672 -6.0803 -6.0803 -5.8676 -5.8676 -2.9720 -2.9720 -2.6365 -2.6365 0.9679 0.9679 1.2013 1.2013 1.8405 1.8405 1.9114 1.9114 2.0568 2.0568 2.2803 2.2803 2.6662 2.6662 2.9648 2.9648 3.1934 3.1934 3.4244 3.4244 3.6471 3.6471 3.8829 3.8829 4.0334 4.0334 4.1206 4.1206 4.3170 4.3170 4.5550 4.5550 4.6793 4.6793 5.0036 5.0036 6.4400 6.4400 6.5382 6.5382 6.6001 6.6001 6.6780 6.6780 6.7115 6.7115 6.7476 6.7476 7.1886 7.1886 7.4764 7.4764 7.5884 7.5884 7.7194 7.7194 8.2285 8.2285 8.4015 8.4015 8.7282 8.7282 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 0.9998 0.9998 0.9448 0.9448 0.5931 0.5931 0.0928 0.0928 0.0000 0.0000 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 = 0.4000-0.5994-0.0046 ( 22156 PWs) bands (ev): -71.5923 -71.5923 -71.5537 -71.5537 -41.3775 -41.3775 -41.3393 -41.3393 -40.1959 -40.1959 -40.1734 -40.1734 -40.1538 -40.1538 -40.0948 -40.0948 -7.1190 -7.1190 -6.7109 -6.7109 -6.5243 -6.5243 -6.4753 -6.4753 -6.0783 -6.0783 -5.8857 -5.8857 -2.9971 -2.9971 -2.6563 -2.6563 0.9761 0.9761 1.2724 1.2724 1.7785 1.7785 1.9723 1.9723 2.1750 2.1750 2.4147 2.4147 2.7703 2.7703 3.0550 3.0550 3.1763 3.1763 3.3472 3.3472 3.5610 3.5610 3.8743 3.8743 4.0213 4.0213 4.1283 4.1283 4.2588 4.2588 4.4064 4.4064 4.6266 4.6266 4.9011 4.9011 6.3652 6.3652 6.4411 6.4411 6.5284 6.5284 6.6691 6.6691 6.7035 6.7035 6.7381 6.7381 6.9445 6.9445 7.4518 7.4518 7.5601 7.5601 7.8666 7.8666 8.2894 8.2894 8.7609 8.7609 8.8486 8.8486 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 0.9705 0.9705 0.7245 0.7245 0.1706 0.1706 0.0000 0.0000 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 = 0.4000-0.5994 0.2250 ( 22167 PWs) bands (ev): -71.5925 -71.5925 -71.5539 -71.5539 -41.3775 -41.3775 -41.3393 -41.3393 -40.1959 -40.1959 -40.1734 -40.1734 -40.1538 -40.1538 -40.0948 -40.0948 -7.1084 -7.1084 -6.7166 -6.7166 -6.5319 -6.5319 -6.4829 -6.4829 -6.0655 -6.0655 -5.8938 -5.8938 -2.9730 -2.9730 -2.6551 -2.6551 0.9853 0.9853 1.3344 1.3344 1.7326 1.7326 1.8452 1.8452 2.0732 2.0732 2.3051 2.3051 2.7105 2.7105 2.9619 2.9619 3.3577 3.3577 3.5310 3.5310 3.6688 3.6688 3.8138 3.8138 3.9901 3.9901 4.1728 4.1728 4.3877 4.3877 4.5182 4.5182 4.6546 4.6546 4.8216 4.8216 6.3862 6.3862 6.4827 6.4827 6.6228 6.6228 6.6492 6.6492 6.7134 6.7134 6.7257 6.7257 7.0967 7.0967 7.3050 7.3050 7.5850 7.5850 7.7142 7.7142 8.3767 8.3767 8.4737 8.4737 8.6355 8.6355 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 0.9990 0.9990 0.9930 0.9930 0.5594 0.5594 0.3394 0.3394 0.0000 0.0000 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 = 0.4000-0.5994-0.2342 ( 22157 PWs) bands (ev): -71.5923 -71.5923 -71.5537 -71.5537 -41.3775 -41.3775 -41.3393 -41.3393 -40.1959 -40.1959 -40.1734 -40.1734 -40.1538 -40.1538 -40.0948 -40.0948 -7.1036 -7.1036 -6.7352 -6.7352 -6.5359 -6.5359 -6.4615 -6.4615 -6.0691 -6.0691 -5.8934 -5.8934 -2.9718 -2.9718 -2.6570 -2.6570 1.0052 1.0052 1.1883 1.1883 1.7296 1.7296 2.0450 2.0450 2.1684 2.1684 2.3006 2.3006 2.7257 2.7257 2.9088 2.9088 3.1922 3.1922 3.5238 3.5238 3.6190 3.6190 3.9139 3.9139 3.9923 3.9923 4.1337 4.1337 4.2104 4.2104 4.4389 4.4389 4.7590 4.7590 5.0310 5.0310 6.4045 6.4045 6.4877 6.4877 6.5810 6.5810 6.6619 6.6619 6.7006 6.7006 6.7310 6.7310 7.1094 7.1094 7.3716 7.3716 7.5279 7.5279 7.8087 7.8087 8.2977 8.2977 8.5198 8.5198 8.6811 8.6811 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 0.9824 0.9824 0.7646 0.7646 0.2582 0.2582 0.0000 0.0000 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 = 0.4000-0.2391-0.0069 ( 22110 PWs) bands (ev): -71.5914 -71.5914 -71.5528 -71.5528 -41.3773 -41.3773 -41.3391 -41.3391 -40.1959 -40.1959 -40.1730 -40.1730 -40.1533 -40.1533 -40.0947 -40.0947 -7.6477 -7.6477 -7.1943 -7.1943 -6.5581 -6.5581 -6.3765 -6.3765 -6.2504 -6.2504 -6.0159 -6.0159 -2.8160 -2.8160 -2.0480 -2.0480 1.5247 1.5247 1.6581 1.6581 1.9861 1.9861 2.1911 2.1911 2.5557 2.5557 2.6732 2.6732 2.9161 2.9161 3.1784 3.1784 3.4126 3.4126 3.5432 3.5432 3.8644 3.8644 4.0493 4.0493 4.2363 4.2363 4.3617 4.3617 4.7253 4.7253 4.8340 4.8340 4.9589 4.9589 5.2068 5.2068 6.4556 6.4556 6.5046 6.5046 6.5408 6.5408 6.6180 6.6180 6.6690 6.6690 6.7664 6.7664 6.9415 6.9415 7.2873 7.2873 7.3958 7.3958 7.8549 7.8549 8.2629 8.2629 8.4487 8.4487 8.8199 8.8199 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 0.9993 0.9993 0.9707 0.9707 0.0251 0.0251 0.0000 0.0000 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 = 0.4000-0.2391 0.2226 ( 22146 PWs) bands (ev): -71.5922 -71.5922 -71.5537 -71.5537 -41.3773 -41.3773 -41.3391 -41.3391 -40.1959 -40.1959 -40.1730 -40.1730 -40.1533 -40.1533 -40.0947 -40.0947 -7.6381 -7.6381 -7.1878 -7.1878 -6.6403 -6.6403 -6.3860 -6.3860 -6.1827 -6.1827 -6.0020 -6.0020 -2.7947 -2.7947 -2.0709 -2.0709 1.4333 1.4333 1.7541 1.7541 1.7972 1.7972 2.0476 2.0476 2.6330 2.6330 2.7693 2.7693 2.9083 2.9083 3.2266 3.2266 3.5049 3.5049 3.7564 3.7564 3.8834 3.8834 4.0417 4.0417 4.3177 4.3177 4.4446 4.4446 4.6003 4.6003 4.7855 4.7855 4.9550 4.9550 5.1401 5.1401 6.4679 6.4679 6.5202 6.5202 6.5514 6.5514 6.6252 6.6252 6.6935 6.6935 6.7222 6.7222 7.0963 7.0963 7.1741 7.1741 7.3403 7.3403 7.5691 7.5691 8.2399 8.2399 8.4204 8.4204 8.7311 8.7311 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 0.9988 0.9988 0.8451 0.8451 0.3996 0.3996 0.0000 0.0000 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 = 0.4000-0.2391-0.2365 ( 22140 PWs) bands (ev): -71.5920 -71.5920 -71.5535 -71.5535 -41.3773 -41.3773 -41.3391 -41.3391 -40.1959 -40.1959 -40.1730 -40.1730 -40.1533 -40.1533 -40.0947 -40.0947 -7.6279 -7.6279 -7.2213 -7.2213 -6.5745 -6.5745 -6.4323 -6.4323 -6.1502 -6.1502 -6.0315 -6.0315 -2.8030 -2.8030 -2.0561 -2.0561 1.4123 1.4123 1.6572 1.6572 1.7830 1.7830 2.1559 2.1559 2.7038 2.7038 2.8286 2.8286 2.9019 2.9019 3.0894 3.0894 3.5483 3.5483 3.7571 3.7571 3.9713 3.9713 4.1388 4.1388 4.2743 4.2743 4.4136 4.4136 4.5458 4.5458 4.7399 4.7399 4.8587 4.8587 5.1230 5.1230 6.4649 6.4649 6.5278 6.5278 6.5759 6.5759 6.6095 6.6095 6.6711 6.6711 6.7821 6.7821 7.0264 7.0264 7.2656 7.2656 7.3289 7.3289 7.7444 7.7444 8.2241 8.2241 8.4411 8.4411 8.6454 8.6454 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 0.9996 0.9996 0.9659 0.9659 0.0081 0.0081 0.0000 0.0000 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 = 0.4000 0.1212-0.0093 ( 22144 PWs) bands (ev): -71.5923 -71.5923 -71.5537 -71.5537 -41.3772 -41.3772 -41.3389 -41.3389 -40.1959 -40.1959 -40.1728 -40.1728 -40.1530 -40.1530 -40.0946 -40.0946 -7.8052 -7.8052 -7.4504 -7.4504 -6.6410 -6.6410 -6.3940 -6.3940 -6.3241 -6.3241 -6.1739 -6.1739 -2.7100 -2.7100 -1.7393 -1.7393 1.5833 1.5833 1.7335 1.7335 2.3283 2.3283 2.6861 2.6861 2.7854 2.7854 2.9297 2.9297 3.2368 3.2368 3.3320 3.3320 3.6122 3.6122 3.8710 3.8710 4.0949 4.0949 4.1994 4.1994 4.3402 4.3402 4.6425 4.6425 4.8184 4.8184 4.9083 4.9083 5.3819 5.3819 5.5601 5.5601 6.2008 6.2008 6.2896 6.2896 6.4587 6.4587 6.5839 6.5839 6.6721 6.6721 6.7838 6.7838 7.0133 7.0133 7.3814 7.3814 7.5085 7.5085 7.7637 7.7637 7.9911 7.9911 8.3265 8.3265 8.5073 8.5074 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 0.9999 0.9999 0.9634 0.9634 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1212 0.2203 ( 22111 PWs) bands (ev): -71.5916 -71.5916 -71.5530 -71.5530 -41.3772 -41.3772 -41.3389 -41.3389 -40.1959 -40.1959 -40.1728 -40.1728 -40.1529 -40.1529 -40.0946 -40.0946 -7.8027 -7.8027 -7.4252 -7.4252 -6.7482 -6.7482 -6.4464 -6.4464 -6.2399 -6.2399 -6.1141 -6.1141 -2.6989 -2.6989 -1.7650 -1.7650 1.2102 1.2102 1.9110 1.9110 2.4771 2.4771 2.5885 2.5885 2.8510 2.8510 3.0402 3.0402 3.2523 3.2523 3.5043 3.5043 3.7418 3.7418 3.9412 3.9412 4.0602 4.0602 4.2345 4.2345 4.3317 4.3317 4.5920 4.5920 4.7729 4.7729 4.8459 4.8459 5.0384 5.0384 5.4745 5.4745 6.2201 6.2201 6.2890 6.2890 6.5297 6.5297 6.6223 6.6223 6.6928 6.6928 6.8887 6.8887 7.2639 7.2639 7.4712 7.4712 7.5290 7.5290 7.7270 7.7270 7.8047 7.8047 8.1282 8.1282 8.5181 8.5181 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 0.9990 0.9990 0.8520 0.8520 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1212-0.2389 ( 22131 PWs) bands (ev): -71.5920 -71.5920 -71.5535 -71.5535 -41.3772 -41.3772 -41.3389 -41.3389 -40.1959 -40.1959 -40.1728 -40.1728 -40.1530 -40.1530 -40.0946 -40.0946 -7.7924 -7.7924 -7.4516 -7.4516 -6.7042 -6.7042 -6.4742 -6.4742 -6.1975 -6.1975 -6.1581 -6.1581 -2.7007 -2.7007 -1.7548 -1.7548 1.1578 1.1578 1.9292 1.9292 2.4219 2.4219 2.7718 2.7718 2.8139 2.8139 3.0462 3.0462 3.2736 3.2736 3.4741 3.4741 3.6467 3.6467 3.9194 3.9194 4.1386 4.1386 4.1891 4.1891 4.3544 4.3544 4.5572 4.5572 4.7381 4.7381 4.9285 4.9285 5.1598 5.1598 5.3276 5.3276 6.2253 6.2253 6.2883 6.2883 6.5172 6.5172 6.6207 6.6207 6.7581 6.7581 6.8607 6.8607 7.1907 7.1907 7.3917 7.3917 7.5473 7.5473 7.7386 7.7386 7.9250 7.9250 8.0670 8.0670 8.5225 8.5225 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 0.9991 0.9991 0.0454 0.0454 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-1.3201-0.0000 ( 22141 PWs) bands (ev): -71.5920 -71.5920 -71.5535 -71.5535 -41.3773 -41.3773 -41.3391 -41.3391 -40.1959 -40.1959 -40.1730 -40.1730 -40.1533 -40.1533 -40.0947 -40.0947 -7.5510 -7.5510 -7.2805 -7.2805 -6.5559 -6.5559 -6.3624 -6.3624 -6.1880 -6.1880 -6.1457 -6.1457 -2.8437 -2.8437 -1.9867 -1.9867 1.5857 1.5857 1.6342 1.6342 2.0428 2.0428 2.1672 2.1672 2.6252 2.6252 2.7546 2.7546 2.8363 2.8363 3.3006 3.3006 3.5080 3.5080 3.7322 3.7322 3.8894 3.8894 3.9888 3.9888 4.2095 4.2095 4.3409 4.3409 4.4309 4.4309 4.7745 4.7745 4.8979 4.8979 5.1377 5.1377 6.4704 6.4704 6.5060 6.5060 6.5786 6.5786 6.6100 6.6100 6.6347 6.6347 6.7052 6.7052 6.9285 6.9285 7.1322 7.1322 7.3512 7.3512 7.9833 7.9833 8.1906 8.1906 8.4193 8.4193 8.8000 8.8000 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 0.9996 0.9996 0.9976 0.9976 0.6991 0.6991 0.0000 0.0000 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 = 0.4000-1.3201 0.2296 ( 22137 PWs) bands (ev): -71.5919 -71.5919 -71.5534 -71.5534 -41.3773 -41.3773 -41.3391 -41.3391 -40.1959 -40.1959 -40.1730 -40.1730 -40.1533 -40.1533 -40.0947 -40.0947 -7.5493 -7.5493 -7.2573 -7.2573 -6.6275 -6.6275 -6.4096 -6.4096 -6.1520 -6.1520 -6.0829 -6.0829 -2.8160 -2.8160 -2.0124 -2.0124 1.3570 1.3570 1.6426 1.6426 1.9518 1.9518 2.3724 2.3724 2.5704 2.5704 2.6843 2.6843 3.0518 3.0518 3.2787 3.2787 3.5182 3.5182 3.7742 3.7742 3.8889 3.8889 4.0913 4.0913 4.2278 4.2278 4.3738 4.3738 4.6204 4.6204 4.7601 4.7601 4.9024 4.9024 4.9821 4.9821 6.4279 6.4279 6.5152 6.5152 6.5586 6.5586 6.6119 6.6119 6.6416 6.6416 6.7108 6.7108 7.0447 7.0447 7.1112 7.1112 7.3093 7.3093 7.5594 7.5594 8.2901 8.2901 8.3840 8.3840 8.7777 8.7777 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 0.9995 0.9995 0.9960 0.9960 0.6052 0.6052 0.0000 0.0000 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 = 0.4000-1.3201-0.2296 ( 22137 PWs) bands (ev): -71.5919 -71.5919 -71.5534 -71.5534 -41.3773 -41.3773 -41.3391 -41.3391 -40.1959 -40.1959 -40.1730 -40.1730 -40.1533 -40.1533 -40.0947 -40.0947 -7.5493 -7.5493 -7.2573 -7.2573 -6.6275 -6.6275 -6.4096 -6.4096 -6.1520 -6.1520 -6.0829 -6.0829 -2.8160 -2.8160 -2.0124 -2.0124 1.3570 1.3570 1.6426 1.6426 1.9518 1.9518 2.3724 2.3724 2.5704 2.5704 2.6843 2.6843 3.0518 3.0518 3.2787 3.2787 3.5182 3.5182 3.7742 3.7742 3.8889 3.8889 4.0913 4.0913 4.2278 4.2278 4.3738 4.3738 4.6204 4.6204 4.7601 4.7601 4.9024 4.9024 4.9821 4.9821 6.4279 6.4279 6.5152 6.5152 6.5586 6.5586 6.6119 6.6119 6.6416 6.6416 6.7108 6.7108 7.0447 7.0447 7.1112 7.1112 7.3093 7.3093 7.5594 7.5594 8.2901 8.2901 8.3840 8.3840 8.7777 8.7777 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 0.9995 0.9995 0.9960 0.9960 0.6052 0.6052 0.0000 0.0000 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 = 0.4000-0.9597-0.0023 ( 22126 PWs) bands (ev): -71.5916 -71.5916 -71.5530 -71.5530 -41.3775 -41.3775 -41.3393 -41.3393 -40.1959 -40.1959 -40.1734 -40.1734 -40.1538 -40.1538 -40.0948 -40.0948 -7.0295 -7.0295 -6.7919 -6.7919 -6.5476 -6.5476 -6.4594 -6.4594 -6.0327 -6.0327 -5.9493 -5.9493 -2.9960 -2.9960 -2.6925 -2.6925 1.0968 1.0968 1.1695 1.1695 1.7783 1.7783 2.0736 2.0736 2.1548 2.1548 2.5174 2.5174 2.8792 2.8792 3.0683 3.0683 3.3321 3.3321 3.4883 3.4883 3.6590 3.6590 3.8123 3.8123 3.8888 3.8888 3.9872 3.9872 4.1887 4.1887 4.2987 4.2987 4.6063 4.6063 4.8560 4.8560 6.3420 6.3420 6.4074 6.4074 6.5206 6.5206 6.6177 6.6177 6.6776 6.6776 6.7211 6.7211 6.9570 6.9570 7.1835 7.1835 7.5228 7.5228 7.7195 7.7195 8.5341 8.5341 8.7253 8.7253 9.0750 9.0750 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 0.9993 0.9993 0.9464 0.9464 0.4185 0.4185 0.0000 0.0000 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 = 0.4000-0.9597 0.2273 ( 22145 PWs) bands (ev): -71.5920 -71.5920 -71.5534 -71.5534 -41.3775 -41.3775 -41.3393 -41.3393 -40.1959 -40.1959 -40.1734 -40.1734 -40.1538 -40.1538 -40.0948 -40.0948 -7.0216 -7.0216 -6.7876 -6.7876 -6.5524 -6.5524 -6.4724 -6.4724 -6.0295 -6.0295 -5.9537 -5.9537 -2.9712 -2.9712 -2.6892 -2.6892 1.0714 1.0714 1.2698 1.2698 1.7029 1.7029 1.9978 1.9978 2.0799 2.0799 2.3358 2.3358 2.8435 2.8435 3.0093 3.0093 3.3963 3.3963 3.5391 3.5391 3.6957 3.6957 3.8512 3.8512 3.9457 3.9457 4.1361 4.1361 4.2752 4.2752 4.3119 4.3119 4.7726 4.7726 4.8714 4.8714 6.3568 6.3568 6.4497 6.4497 6.5297 6.5297 6.5984 6.5984 6.6935 6.6935 6.7237 6.7237 7.0536 7.0536 7.1640 7.1640 7.4446 7.4446 7.6390 7.6390 8.3772 8.3772 8.5794 8.5794 8.8376 8.8376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8460 0.8460 0.3726 0.3726 0.0000 0.0000 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 = 0.4000-0.9597-0.2319 ( 22152 PWs) bands (ev): -71.5921 -71.5921 -71.5536 -71.5536 -41.3775 -41.3775 -41.3393 -41.3393 -40.1959 -40.1959 -40.1734 -40.1734 -40.1538 -40.1538 -40.0948 -40.0948 -7.0273 -7.0273 -6.7748 -6.7748 -6.5457 -6.5457 -6.4882 -6.4882 -6.0275 -6.0275 -5.9539 -5.9539 -2.9721 -2.9721 -2.6878 -2.6878 1.1055 1.1055 1.2763 1.2763 1.7588 1.7588 1.8871 1.8871 2.0551 2.0551 2.2460 2.2460 2.8480 2.8480 3.1322 3.1322 3.3751 3.3751 3.5812 3.5812 3.7194 3.7194 3.8811 3.8811 4.0107 4.0107 4.0986 4.0986 4.2492 4.2492 4.4483 4.4483 4.5670 4.5670 4.8429 4.8429 6.3623 6.3623 6.4437 6.4437 6.5612 6.5612 6.5925 6.5925 6.6962 6.6962 6.7253 6.7253 6.9634 6.9634 7.3044 7.3044 7.3919 7.3919 7.5680 7.5680 8.3959 8.3959 8.5684 8.5684 8.8835 8.8835 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 0.9999 0.9999 0.8175 0.8175 0.3453 0.3453 0.0000 0.0000 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 6.7166 ev ! total energy = -599.50546297 Ry Harris-Foulkes estimate = -599.50546298 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -372.19309461 Ry hartree contribution = 213.18804590 Ry xc contribution = -126.82526176 Ry ewald contribution = -313.67357394 Ry smearing contrib. (-TS) = -0.00157856 Ry convergence has been achieved in 22 iterations Writing output data file MnSbSe2I.save init_run : 9.94s CPU 10.11s WALL ( 1 calls) electrons : 565.18s CPU 569.42s WALL ( 1 calls) Called by init_run: wfcinit : 9.36s CPU 9.45s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 475.84s CPU 479.34s WALL ( 23 calls) sum_band : 86.04s CPU 86.72s WALL ( 23 calls) v_of_rho : 0.23s CPU 0.24s WALL ( 23 calls) v_h : 0.01s CPU 0.02s WALL ( 23 calls) v_xc : 0.22s CPU 0.22s WALL ( 23 calls) newd : 2.90s CPU 2.93s WALL ( 23 calls) mix_rho : 0.19s CPU 0.20s WALL ( 23 calls) Called by c_bands: init_us_2 : 1.28s CPU 1.35s WALL ( 1786 calls) cegterg : 457.42s CPU 460.60s WALL ( 874 calls) Called by sum_band: sum_band:bec : 5.03s CPU 5.01s WALL ( 874 calls) addusdens : 2.03s CPU 2.04s WALL ( 23 calls) Called by *egterg: h_psi : 351.48s CPU 354.58s WALL ( 2859 calls) s_psi : 12.52s CPU 12.40s WALL ( 2859 calls) g_psi : 0.40s CPU 0.42s WALL ( 1947 calls) cdiaghg : 58.10s CPU 58.25s WALL ( 2783 calls) cegterg:over : 15.07s CPU 15.11s WALL ( 1947 calls) cegterg:upda : 10.49s CPU 10.48s WALL ( 1947 calls) cegterg:last : 4.76s CPU 4.79s WALL ( 874 calls) cdiaghg:chol : 2.35s CPU 2.39s WALL ( 2783 calls) cdiaghg:inve : 1.67s CPU 1.61s WALL ( 2783 calls) cdiaghg:para : 3.60s CPU 3.79s WALL ( 5566 calls) Called by h_psi: h_psi:vloc : 318.37s CPU 321.35s WALL ( 2859 calls) h_psi:vnl : 32.36s CPU 32.43s WALL ( 2859 calls) add_vuspsi : 16.56s CPU 16.63s WALL ( 2859 calls) General routines calbec : 22.37s CPU 22.41s WALL ( 3733 calls) fft : 0.41s CPU 0.40s WALL ( 439 calls) fftw : 372.43s CPU 376.00s WALL ( 927508 calls) Parallel routines fft_scatter : 176.42s CPU 179.23s WALL ( 927947 calls) PWSCF : 9m52.26s CPU 10m 0.31s WALL This run was terminated on: 3:11: 7 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=