Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:21:56 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 97 97 27 2573 2573 389 Max 98 98 28 2576 2576 392 Sum 3527 3527 1007 92677 92677 14051 bravais-lattice index = 14 lattice parameter (alat) = 12.1180 a.u. unit-cell volume = 958.1082 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 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)= 12.117960 celldm(2)= 1.000000 celldm(3)= 0.571380 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.334696 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.334696 0.942326 0.000000 ) a(3) = ( 0.000000 0.000000 0.571380 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.355181 -0.000000 ) b(2) = ( 0.000000 1.061204 -0.000000 ) b(3) = ( 0.000000 0.000000 1.750150 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Mn 15.00 54.93800 Mn( 1.00) Sn 14.00 118.71000 Sn( 1.00) 4 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 = 2 180 deg rotation - cart. axis [0,0,1] 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 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2500214), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5000428), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.7500642), wk = 0.0178571 k( 5) = ( 0.0000000 0.2653010 -0.0000000), wk = 0.0178571 k( 6) = ( 0.0000000 0.2653010 0.2500214), wk = 0.0357143 k( 7) = ( 0.0000000 0.2653010 0.5000428), wk = 0.0357143 k( 8) = ( 0.0000000 0.2653010 0.7500642), wk = 0.0357143 k( 9) = ( 0.0000000 -0.5306019 0.0000000), wk = 0.0089286 k( 10) = ( 0.0000000 -0.5306019 0.2500214), wk = 0.0178571 k( 11) = ( 0.0000000 -0.5306019 0.5000428), wk = 0.0178571 k( 12) = ( 0.0000000 -0.5306019 0.7500642), wk = 0.0178571 k( 13) = ( 0.2500000 0.0887953 -0.0000000), wk = 0.0178571 k( 14) = ( 0.2500000 0.0887953 0.2500214), wk = 0.0357143 k( 15) = ( 0.2500000 0.0887953 0.5000428), wk = 0.0357143 k( 16) = ( 0.2500000 0.0887953 0.7500642), wk = 0.0357143 k( 17) = ( 0.2500000 0.3540963 -0.0000000), wk = 0.0178571 k( 18) = ( 0.2500000 0.3540963 0.2500214), wk = 0.0357143 k( 19) = ( 0.2500000 0.3540963 0.5000428), wk = 0.0357143 k( 20) = ( 0.2500000 0.3540963 0.7500642), wk = 0.0357143 k( 21) = ( 0.2500000 -0.4418066 0.0000000), wk = 0.0178571 k( 22) = ( 0.2500000 -0.4418066 0.2500214), wk = 0.0357143 k( 23) = ( 0.2500000 -0.4418066 0.5000428), wk = 0.0357143 k( 24) = ( 0.2500000 -0.4418066 0.7500642), wk = 0.0357143 k( 25) = ( 0.2500000 -0.1765057 -0.0000000), wk = 0.0178571 k( 26) = ( 0.2500000 -0.1765057 0.2500214), wk = 0.0357143 k( 27) = ( 0.2500000 -0.1765057 0.5000428), wk = 0.0357143 k( 28) = ( 0.2500000 -0.1765057 0.7500642), wk = 0.0357143 k( 29) = ( -0.5000000 -0.1775906 0.0000000), wk = 0.0089286 k( 30) = ( -0.5000000 -0.1775906 0.2500214), wk = 0.0178571 k( 31) = ( -0.5000000 -0.1775906 0.5000428), wk = 0.0178571 k( 32) = ( -0.5000000 -0.1775906 0.7500642), wk = 0.0178571 k( 33) = ( -0.5000000 0.0877104 0.0000000), wk = 0.0178571 k( 34) = ( -0.5000000 0.0877104 0.2500214), wk = 0.0357143 k( 35) = ( -0.5000000 0.0877104 0.5000428), wk = 0.0357143 k( 36) = ( -0.5000000 0.0877104 0.7500642), wk = 0.0357143 k( 37) = ( -0.5000000 -0.7081925 0.0000000), wk = 0.0089286 k( 38) = ( -0.5000000 -0.7081925 0.2500214), wk = 0.0178571 k( 39) = ( -0.5000000 -0.7081925 0.5000428), wk = 0.0178571 k( 40) = ( -0.5000000 -0.7081925 0.7500642), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0178571 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0357143 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0357143 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0357143 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0089286 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0178571 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0178571 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0178571 k( 13) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0178571 k( 14) = ( 0.2500000 -0.0000000 0.1428571), wk = 0.0357143 k( 15) = ( 0.2500000 -0.0000000 0.2857143), wk = 0.0357143 k( 16) = ( 0.2500000 -0.0000000 0.4285714), wk = 0.0357143 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0178571 k( 18) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0357143 k( 19) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0357143 k( 20) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0357143 k( 21) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0178571 k( 22) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0357143 k( 23) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0357143 k( 24) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0357143 k( 25) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0178571 k( 26) = ( 0.2500000 -0.2500000 0.1428571), wk = 0.0357143 k( 27) = ( 0.2500000 -0.2500000 0.2857143), wk = 0.0357143 k( 28) = ( 0.2500000 -0.2500000 0.4285714), wk = 0.0357143 k( 29) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0089286 k( 30) = ( -0.5000000 0.0000000 0.1428571), wk = 0.0178571 k( 31) = ( -0.5000000 0.0000000 0.2857143), wk = 0.0178571 k( 32) = ( -0.5000000 0.0000000 0.4285714), wk = 0.0178571 k( 33) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0178571 k( 34) = ( -0.5000000 0.2500000 0.1428571), wk = 0.0357143 k( 35) = ( -0.5000000 0.2500000 0.2857143), wk = 0.0357143 k( 36) = ( -0.5000000 0.2500000 0.4285714), wk = 0.0357143 k( 37) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0089286 k( 38) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0178571 k( 39) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0178571 k( 40) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0178571 Dense grid: 92677 G-vectors FFT dimensions: ( 72, 72, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.84 Mb ( 672, 82) NL pseudopotentials 1.22 Mb ( 336, 238) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2576) G-vector shells 0.01 Mb ( 1237) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.36 Mb ( 672, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.60 Mb ( 238, 2, 82) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 67.99773, renormalised to 68.00000 Starting wfc are 90 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 75.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 25.4 secs total energy = -655.74283964 Ry Harris-Foulkes estimate = -656.43089441 Ry estimated scf accuracy < 0.91372858 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 3.2 total cpu time spent up to now is 45.1 secs total energy = -653.88136444 Ry Harris-Foulkes estimate = -658.95937350 Ry estimated scf accuracy < 30.42962053 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 3.8 total cpu time spent up to now is 63.9 secs total energy = -656.22493989 Ry Harris-Foulkes estimate = -656.32903571 Ry estimated scf accuracy < 0.47555899 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-04, avg # of iterations = 2.2 total cpu time spent up to now is 77.6 secs total energy = -656.22821962 Ry Harris-Foulkes estimate = -656.27968840 Ry estimated scf accuracy < 0.22410454 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 2.2 total cpu time spent up to now is 91.5 secs total energy = -656.07092628 Ry Harris-Foulkes estimate = -656.58839087 Ry estimated scf accuracy < 17.30274593 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 2.0 total cpu time spent up to now is 105.0 secs total energy = -656.26655741 Ry Harris-Foulkes estimate = -656.27042002 Ry estimated scf accuracy < 0.06742740 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-05, avg # of iterations = 1.2 total cpu time spent up to now is 117.8 secs total energy = -656.26790548 Ry Harris-Foulkes estimate = -656.26902747 Ry estimated scf accuracy < 0.00675464 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-06, avg # of iterations = 4.5 total cpu time spent up to now is 133.7 secs total energy = -656.26829788 Ry Harris-Foulkes estimate = -656.26923632 Ry estimated scf accuracy < 0.00726293 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-06, avg # of iterations = 1.0 total cpu time spent up to now is 146.4 secs total energy = -656.26854864 Ry Harris-Foulkes estimate = -656.26889746 Ry estimated scf accuracy < 0.01274359 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-06, avg # of iterations = 1.0 total cpu time spent up to now is 159.0 secs total energy = -656.26877654 Ry Harris-Foulkes estimate = -656.26890018 Ry estimated scf accuracy < 0.01441110 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-06, avg # of iterations = 1.0 total cpu time spent up to now is 171.7 secs total energy = -656.26879584 Ry Harris-Foulkes estimate = -656.26882315 Ry estimated scf accuracy < 0.00331061 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-06, avg # of iterations = 1.0 total cpu time spent up to now is 184.4 secs total energy = -656.26880136 Ry Harris-Foulkes estimate = -656.26880678 Ry estimated scf accuracy < 0.00059069 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-07, avg # of iterations = 1.7 total cpu time spent up to now is 197.5 secs total energy = -656.26880244 Ry Harris-Foulkes estimate = -656.26880385 Ry estimated scf accuracy < 0.00015215 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-07, avg # of iterations = 1.0 total cpu time spent up to now is 210.1 secs total energy = -656.26880196 Ry Harris-Foulkes estimate = -656.26880313 Ry estimated scf accuracy < 0.00010936 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-07, avg # of iterations = 1.0 total cpu time spent up to now is 222.8 secs total energy = -656.26880249 Ry Harris-Foulkes estimate = -656.26880253 Ry estimated scf accuracy < 0.00000157 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 1.6 total cpu time spent up to now is 235.8 secs total energy = -656.26880253 Ry Harris-Foulkes estimate = -656.26880255 Ry estimated scf accuracy < 0.00000022 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-10, avg # of iterations = 2.8 total cpu time spent up to now is 249.8 secs total energy = -656.26880255 Ry Harris-Foulkes estimate = -656.26880255 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 2.9 total cpu time spent up to now is 265.1 secs total energy = -656.26880255 Ry Harris-Foulkes estimate = -656.26880255 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 1.0 total cpu time spent up to now is 277.8 secs total energy = -656.26880255 Ry Harris-Foulkes estimate = -656.26880255 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 1.0 total cpu time spent up to now is 290.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11569 PWs) bands (ev): -70.2403 -70.2403 -70.2370 -70.2370 -40.0179 -40.0179 -40.0164 -40.0164 -38.8502 -38.8502 -38.8476 -38.8476 -38.7734 -38.7734 -38.7729 -38.7729 -13.9281 -13.9281 -13.9108 -13.9108 -12.9249 -12.9249 -12.8905 -12.8905 -12.8523 -12.8523 -6.2233 -6.2233 -4.6788 -4.6788 -4.5156 -4.5156 -4.1795 -4.1795 0.9914 0.9914 2.3874 2.3874 2.8053 2.8053 4.9135 4.9135 4.9528 4.9528 4.9697 4.9697 5.2677 5.2677 6.4880 6.4880 6.5537 6.5537 6.7042 6.7042 6.8252 6.8252 6.8693 6.8693 7.0074 7.0074 7.6198 7.6198 7.6494 7.6494 7.8820 7.8820 7.9442 7.9442 8.1958 8.1958 8.2125 8.2125 8.5647 8.5647 9.6590 9.6590 10.3281 10.3281 10.4835 10.4835 10.9104 10.9104 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 0.9852 0.9852 0.9513 0.9513 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 0.2500 ( 11557 PWs) bands (ev): -70.2384 -70.2384 -70.2377 -70.2377 -40.0181 -40.0181 -40.0167 -40.0167 -38.8506 -38.8506 -38.8480 -38.8480 -38.7736 -38.7736 -38.7730 -38.7730 -13.9249 -13.9249 -13.9134 -13.9134 -12.9195 -12.9195 -12.8966 -12.8966 -12.8523 -12.8523 -6.0700 -6.0700 -4.6362 -4.6362 -4.3923 -4.3923 -4.1592 -4.1592 0.9954 0.9954 2.5771 2.5771 2.9440 2.9440 4.1846 4.1846 4.7490 4.7490 4.9455 4.9455 4.9735 4.9735 5.7332 5.7332 5.9216 5.9216 6.5078 6.5078 6.5162 6.5162 6.6214 6.6214 7.3882 7.3882 7.8857 7.8857 7.9138 7.9138 8.0591 8.0591 8.2308 8.2308 8.2875 8.2875 8.3066 8.3066 8.4428 8.4428 9.6574 9.6574 10.0157 10.0157 10.1729 10.1729 11.6694 11.6694 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 0.8358 0.8358 0.0729 0.0729 0.0190 0.0190 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 0.5000 ( 11586 PWs) bands (ev): -70.2406 -70.2406 -70.2371 -70.2371 -40.0188 -40.0188 -40.0173 -40.0173 -38.8515 -38.8515 -38.8490 -38.8490 -38.7740 -38.7740 -38.7734 -38.7734 -13.9213 -13.9213 -13.9171 -13.9171 -12.9128 -12.9128 -12.9073 -12.9073 -12.8484 -12.8484 -5.6377 -5.6377 -4.5373 -4.5373 -4.1876 -4.1876 -4.0906 -4.0906 0.8777 0.8777 3.1055 3.1055 3.3025 3.3025 3.3491 3.3491 4.0478 4.0478 4.3613 4.3613 4.3944 4.3944 4.8640 4.8640 5.2535 5.2535 5.9258 5.9258 6.1970 6.1970 6.6804 6.6804 7.7969 7.7969 7.9186 7.9186 7.9614 7.9614 8.1997 8.1997 8.2381 8.2381 8.2721 8.2721 8.4230 8.4230 8.9121 8.9121 9.3488 9.3488 9.3594 9.3594 10.3393 10.3393 12.5617 12.5617 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 0.9804 0.9804 0.7482 0.7482 0.1965 0.1965 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 0.7501 ( 11582 PWs) bands (ev): -70.2389 -70.2389 -70.2379 -70.2379 -40.0192 -40.0192 -40.0179 -40.0179 -38.8522 -38.8522 -38.8498 -38.8498 -38.7743 -38.7743 -38.7737 -38.7737 -13.9265 -13.9265 -13.9131 -13.9131 -12.9258 -12.9258 -12.8986 -12.8986 -12.8425 -12.8425 -5.0311 -5.0311 -4.4686 -4.4686 -4.4514 -4.4514 -3.8168 -3.8168 0.6520 0.6520 3.0020 3.0020 3.2606 3.2606 3.7014 3.7014 3.8016 3.8016 3.8175 3.8175 4.0607 4.0607 4.5539 4.5539 4.9560 4.9560 5.3318 5.3318 5.6821 5.6821 6.8761 6.8761 7.9295 7.9295 7.9841 7.9841 8.0638 8.0638 8.1399 8.1399 8.2656 8.2656 8.3154 8.3154 8.5170 8.5170 8.6180 8.6180 8.6667 8.6667 10.1637 10.1637 10.1789 10.1789 13.0666 13.0666 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 0.9998 0.9998 0.2823 0.2823 0.0100 0.0100 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 0.2653-0.0000 ( 11543 PWs) bands (ev): -70.2400 -70.2400 -70.2351 -70.2351 -40.0177 -40.0177 -40.0166 -40.0166 -38.8498 -38.8498 -38.8479 -38.8479 -38.7733 -38.7733 -38.7729 -38.7729 -13.9280 -13.9280 -13.9107 -13.9107 -12.9248 -12.9248 -12.8905 -12.8905 -12.8522 -12.8522 -6.1188 -6.1188 -4.8548 -4.8548 -4.5356 -4.5356 -4.1894 -4.1894 1.2295 1.2295 2.7772 2.7772 2.9307 2.9307 4.7265 4.7265 4.8723 4.8723 5.0193 5.0193 5.1387 5.1387 5.7654 5.7654 6.2883 6.2883 6.3692 6.3692 6.5147 6.5147 6.5572 6.5572 7.3290 7.3290 7.7902 7.7902 7.9912 7.9912 8.0275 8.0275 8.1286 8.1286 8.2202 8.2202 8.4650 8.4650 8.5530 8.5530 9.8029 9.8029 9.9053 9.9053 10.0627 10.0627 11.4674 11.4675 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 0.9999 0.9999 0.9173 0.9173 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 0.2653 0.2500 ( 11563 PWs) bands (ev): -70.2389 -70.2389 -70.2376 -70.2376 -40.0179 -40.0179 -40.0169 -40.0169 -38.8502 -38.8502 -38.8484 -38.8484 -38.7735 -38.7735 -38.7731 -38.7731 -13.9249 -13.9249 -13.9134 -13.9134 -12.9195 -12.9195 -12.8967 -12.8967 -12.8522 -12.8522 -5.9691 -5.9691 -4.7838 -4.7838 -4.4270 -4.4270 -4.1679 -4.1679 1.1929 1.1929 2.9096 2.9096 3.0515 3.0515 4.2227 4.2227 4.6031 4.6031 4.8407 4.8407 5.0119 5.0119 5.3065 5.3065 5.8259 5.8259 6.1089 6.1089 6.3866 6.3866 6.5454 6.5454 7.7014 7.7014 7.9010 7.9010 7.9346 7.9346 8.0900 8.0900 8.1199 8.1199 8.2050 8.2050 8.3370 8.3370 8.7514 8.7514 9.2216 9.2216 10.0295 10.0295 10.3078 10.3078 12.2063 12.2064 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 0.9999 0.9999 0.9712 0.9712 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2653 0.5000 ( 11582 PWs) bands (ev): -70.2390 -70.2390 -70.2385 -70.2385 -40.0185 -40.0185 -40.0176 -40.0176 -38.8511 -38.8511 -38.8494 -38.8494 -38.7739 -38.7739 -38.7735 -38.7735 -13.9213 -13.9213 -13.9171 -13.9171 -12.9129 -12.9129 -12.9073 -12.9073 -12.8484 -12.8484 -5.5484 -5.5484 -4.6284 -4.6284 -4.1985 -4.1985 -4.1340 -4.1340 0.9338 0.9338 3.2108 3.2108 3.2600 3.2600 3.5879 3.5879 3.9675 3.9675 4.0977 4.0977 4.6663 4.6663 4.9562 4.9562 5.2356 5.2356 5.7871 5.7871 6.1592 6.1592 6.4798 6.4798 7.8679 7.8679 7.9246 7.9246 7.9952 7.9952 8.0690 8.0690 8.2114 8.2114 8.2974 8.2974 8.5388 8.5388 8.6587 8.6587 9.0970 9.0970 9.6786 9.6786 10.3809 10.3809 12.5689 12.5689 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 0.9550 0.9550 0.0367 0.0367 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 0.2653 0.7501 ( 11590 PWs) bands (ev): -70.2389 -70.2389 -70.2388 -70.2388 -40.0190 -40.0190 -40.0181 -40.0181 -38.8518 -38.8518 -38.8502 -38.8502 -38.7742 -38.7742 -38.7738 -38.7738 -13.9265 -13.9265 -13.9131 -13.9131 -12.9259 -12.9259 -12.8986 -12.8986 -12.8426 -12.8426 -4.9658 -4.9658 -4.5092 -4.5092 -4.4285 -4.4285 -3.8804 -3.8804 0.5675 0.5675 2.9975 2.9975 3.1031 3.1031 3.3736 3.3736 3.8793 3.8793 4.1315 4.1315 4.3514 4.3514 4.8107 4.8107 4.9642 4.9642 5.2802 5.2802 5.9815 5.9815 6.4783 6.4783 7.8408 7.8408 7.9517 7.9517 8.0515 8.0515 8.1681 8.1681 8.2210 8.2210 8.3315 8.3315 8.5537 8.5537 8.6979 8.6979 9.0312 9.0312 9.6346 9.6346 10.2036 10.2036 12.7580 12.7580 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 0.9980 0.9980 0.9129 0.9129 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5306 0.0000 ( 11566 PWs) bands (ev): -70.2386 -70.2386 -70.2385 -70.2385 -40.0172 -40.0172 -40.0172 -40.0172 -38.8489 -38.8489 -38.8489 -38.8489 -38.7732 -38.7732 -38.7731 -38.7731 -13.9280 -13.9280 -13.9107 -13.9107 -12.9247 -12.9247 -12.8905 -12.8905 -12.8522 -12.8522 -5.9773 -5.9773 -5.0848 -5.0848 -4.5155 -4.5155 -4.2173 -4.2173 1.4776 1.4776 3.0358 3.0358 3.7165 3.7165 4.0160 4.0160 4.8220 4.8220 4.8988 4.8988 4.9527 4.9527 5.3244 5.3244 5.9328 5.9328 6.2143 6.2143 6.2390 6.2390 6.5583 6.5583 7.6382 7.6382 7.6977 7.6977 7.9087 7.9087 8.1659 8.1659 8.2561 8.2561 8.2609 8.2609 9.0585 9.0585 9.0760 9.0760 9.1477 9.1477 9.3285 9.3285 10.1798 10.1798 11.4754 11.4754 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 0.9983 0.9983 0.4422 0.4422 0.3583 0.3583 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 = 0.0000-0.5306 0.2500 ( 11572 PWs) bands (ev): -70.2387 -70.2387 -70.2386 -70.2386 -40.0174 -40.0174 -40.0174 -40.0174 -38.8493 -38.8493 -38.8493 -38.8493 -38.7734 -38.7734 -38.7733 -38.7733 -13.9248 -13.9248 -13.9134 -13.9134 -12.9194 -12.9194 -12.8967 -12.8967 -12.8522 -12.8522 -5.8325 -5.8325 -4.9896 -4.9896 -4.4173 -4.4173 -4.1941 -4.1941 1.3908 1.3908 3.1530 3.1530 3.7149 3.7149 3.9560 3.9560 4.2176 4.2176 4.6093 4.6093 4.9948 4.9948 5.3195 5.3195 5.6193 5.6193 5.8045 5.8045 6.3135 6.3135 6.3424 6.3424 7.8370 7.8370 7.9092 7.9092 8.0092 8.0092 8.0630 8.0630 8.0809 8.0809 8.3504 8.3504 8.5006 8.5006 8.5646 8.5646 9.4575 9.4575 9.4822 9.4822 10.5221 10.5221 12.3574 12.3574 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 0.0008 0.0008 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 = 0.0000-0.5306 0.5000 ( 11580 PWs) bands (ev): -70.2387 -70.2387 -70.2386 -70.2386 -40.0181 -40.0181 -40.0180 -40.0180 -38.8503 -38.8503 -38.8502 -38.8502 -38.7737 -38.7737 -38.7737 -38.7737 -13.9213 -13.9213 -13.9171 -13.9171 -12.9129 -12.9129 -12.9072 -12.9072 -12.8484 -12.8484 -5.4280 -5.4280 -4.7657 -4.7657 -4.1966 -4.1966 -4.1729 -4.1729 0.9820 0.9820 3.3253 3.3253 3.4579 3.4579 3.5706 3.5706 3.7780 3.7780 4.0687 4.0687 5.0260 5.0260 5.1162 5.1162 5.1554 5.1554 5.4376 5.4376 6.1042 6.1042 6.3225 6.3225 7.8120 7.8120 7.9502 7.9502 7.9777 7.9777 8.1752 8.1752 8.2329 8.2329 8.3195 8.3195 8.3780 8.3780 8.4061 8.4061 9.3902 9.3902 9.5311 9.5311 10.4451 10.4451 12.9483 12.9483 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 0.9967 0.9967 0.8134 0.8134 0.0074 0.0074 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5306 0.7501 ( 11596 PWs) bands (ev): -70.2392 -70.2392 -70.2391 -70.2391 -40.0186 -40.0186 -40.0185 -40.0185 -38.8511 -38.8511 -38.8510 -38.8510 -38.7740 -38.7740 -38.7740 -38.7740 -13.9266 -13.9266 -13.9131 -13.9131 -12.9260 -12.9260 -12.8986 -12.8986 -12.8426 -12.8426 -4.8774 -4.8774 -4.5746 -4.5746 -4.3989 -4.3989 -3.9487 -3.9487 0.4907 0.4907 2.9364 2.9364 3.0932 3.0932 3.1165 3.1165 4.0759 4.0759 4.2649 4.2649 4.6074 4.6074 4.9963 4.9963 5.1240 5.1240 5.2475 5.2475 6.0464 6.0464 6.2490 6.2490 7.5531 7.5531 7.9317 7.9317 8.0522 8.0522 8.1709 8.1709 8.2728 8.2728 8.2965 8.2965 8.7931 8.7931 8.8894 8.8894 9.1840 9.1840 9.3474 9.3474 10.1317 10.1317 12.2468 12.2468 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 0.9976 0.9976 0.1878 0.1878 0.0391 0.0391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0888-0.0000 ( 11543 PWs) bands (ev): -70.2400 -70.2400 -70.2351 -70.2351 -40.0177 -40.0177 -40.0166 -40.0166 -38.8498 -38.8498 -38.8479 -38.8479 -38.7733 -38.7733 -38.7729 -38.7729 -13.9280 -13.9280 -13.9107 -13.9107 -12.9248 -12.9248 -12.8905 -12.8905 -12.8522 -12.8522 -6.1188 -6.1188 -4.8548 -4.8548 -4.5356 -4.5356 -4.1894 -4.1894 1.2295 1.2295 2.7772 2.7772 2.9307 2.9307 4.7265 4.7265 4.8723 4.8723 5.0193 5.0193 5.1387 5.1387 5.7654 5.7654 6.2883 6.2883 6.3692 6.3692 6.5147 6.5147 6.5572 6.5572 7.3290 7.3290 7.7902 7.7902 7.9912 7.9912 8.0275 8.0275 8.1286 8.1286 8.2202 8.2202 8.4650 8.4650 8.5530 8.5530 9.8029 9.8029 9.9053 9.9053 10.0627 10.0627 11.4674 11.4674 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 0.9999 0.9999 0.9173 0.9173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0888 0.2500 ( 11563 PWs) bands (ev): -70.2389 -70.2389 -70.2376 -70.2376 -40.0179 -40.0179 -40.0169 -40.0169 -38.8502 -38.8502 -38.8484 -38.8484 -38.7735 -38.7735 -38.7731 -38.7731 -13.9249 -13.9249 -13.9134 -13.9134 -12.9195 -12.9195 -12.8967 -12.8967 -12.8522 -12.8522 -5.9690 -5.9690 -4.7838 -4.7838 -4.4270 -4.4270 -4.1679 -4.1679 1.1929 1.1929 2.9096 2.9096 3.0515 3.0515 4.2227 4.2227 4.6031 4.6031 4.8407 4.8407 5.0119 5.0119 5.3065 5.3065 5.8259 5.8259 6.1089 6.1089 6.3866 6.3866 6.5454 6.5454 7.7014 7.7014 7.9010 7.9010 7.9346 7.9346 8.0900 8.0900 8.1199 8.1199 8.2051 8.2051 8.3370 8.3370 8.7514 8.7514 9.2216 9.2216 10.0295 10.0295 10.3078 10.3078 12.2063 12.2063 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 0.9999 0.9999 0.9712 0.9712 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0888 0.5000 ( 11582 PWs) bands (ev): -70.2390 -70.2390 -70.2385 -70.2385 -40.0185 -40.0185 -40.0176 -40.0176 -38.8511 -38.8511 -38.8494 -38.8494 -38.7739 -38.7739 -38.7735 -38.7735 -13.9213 -13.9213 -13.9171 -13.9171 -12.9129 -12.9129 -12.9073 -12.9073 -12.8484 -12.8484 -5.5484 -5.5484 -4.6285 -4.6285 -4.1985 -4.1985 -4.1340 -4.1340 0.9338 0.9338 3.2108 3.2108 3.2600 3.2600 3.5879 3.5879 3.9675 3.9675 4.0977 4.0977 4.6663 4.6663 4.9562 4.9562 5.2356 5.2356 5.7871 5.7871 6.1592 6.1592 6.4798 6.4798 7.8679 7.8679 7.9246 7.9246 7.9952 7.9952 8.0690 8.0690 8.2114 8.2114 8.2974 8.2974 8.5388 8.5388 8.6587 8.6587 9.0970 9.0970 9.6786 9.6786 10.3809 10.3809 12.5689 12.5689 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 0.9550 0.9550 0.0367 0.0367 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0888 0.7501 ( 11590 PWs) bands (ev): -70.2389 -70.2389 -70.2388 -70.2388 -40.0190 -40.0190 -40.0181 -40.0181 -38.8518 -38.8518 -38.8502 -38.8502 -38.7742 -38.7742 -38.7738 -38.7738 -13.9265 -13.9265 -13.9131 -13.9131 -12.9259 -12.9259 -12.8986 -12.8986 -12.8426 -12.8426 -4.9658 -4.9658 -4.5092 -4.5092 -4.4285 -4.4285 -3.8804 -3.8804 0.5675 0.5675 2.9975 2.9975 3.1031 3.1031 3.3736 3.3736 3.8793 3.8793 4.1315 4.1315 4.3514 4.3514 4.8107 4.8107 4.9642 4.9642 5.2802 5.2802 5.9815 5.9815 6.4783 6.4783 7.8408 7.8408 7.9517 7.9517 8.0515 8.0515 8.1681 8.1681 8.2210 8.2210 8.3315 8.3315 8.5537 8.5537 8.6979 8.6979 9.0312 9.0312 9.6346 9.6346 10.2036 10.2036 12.7580 12.7580 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 0.9980 0.9980 0.9129 0.9129 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3541-0.0000 ( 11572 PWs) bands (ev): -70.2393 -70.2393 -70.2383 -70.2383 -40.0172 -40.0172 -40.0172 -40.0172 -38.8489 -38.8489 -38.8489 -38.8489 -38.7732 -38.7732 -38.7731 -38.7731 -13.9280 -13.9280 -13.9107 -13.9107 -12.9247 -12.9247 -12.8905 -12.8905 -12.8522 -12.8522 -5.9896 -5.9896 -4.9652 -4.9652 -4.6992 -4.6992 -4.1428 -4.1428 1.5294 1.5294 3.1075 3.1075 3.3747 3.3747 4.0135 4.0135 4.8397 4.8397 5.0479 5.0479 5.1463 5.1463 5.3394 5.3394 5.8917 5.8917 6.0770 6.0770 6.3476 6.3476 6.6131 6.6131 7.6927 7.6927 7.6956 7.6956 7.9691 7.9691 8.0006 8.0006 8.2138 8.2138 8.3822 8.3822 8.4608 8.4608 8.9974 8.9974 9.0996 9.0996 9.8833 9.8833 10.0174 10.0174 11.7234 11.7234 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 0.9465 0.9465 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 k = 0.2500 0.3541 0.2500 ( 11570 PWs) bands (ev): -70.2394 -70.2394 -70.2377 -70.2377 -40.0175 -40.0175 -40.0174 -40.0174 -38.8493 -38.8493 -38.8493 -38.8493 -38.7734 -38.7734 -38.7733 -38.7733 -13.9248 -13.9248 -13.9134 -13.9134 -12.9194 -12.9194 -12.8967 -12.8967 -12.8522 -12.8522 -5.8443 -5.8443 -4.8918 -4.8918 -4.5785 -4.5785 -4.1208 -4.1208 1.4300 1.4300 3.2238 3.2238 3.4166 3.4166 3.9555 3.9555 4.2406 4.2406 4.9979 4.9979 5.0387 5.0387 5.0546 5.0546 5.4803 5.4803 6.0007 6.0007 6.0749 6.0749 6.7408 6.7408 7.8016 7.8016 7.9039 7.9039 7.9202 7.9202 8.1053 8.1053 8.2099 8.2099 8.2767 8.2767 8.3431 8.3431 8.5565 8.5565 8.8000 8.8000 10.2561 10.2561 10.3512 10.3512 12.5081 12.5081 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 0.9595 0.9595 0.1488 0.1488 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3541 0.5000 ( 11566 PWs) bands (ev): -70.2382 -70.2382 -70.2380 -70.2380 -40.0181 -40.0181 -40.0180 -40.0180 -38.8503 -38.8503 -38.8502 -38.8502 -38.7737 -38.7737 -38.7736 -38.7736 -13.9213 -13.9213 -13.9171 -13.9171 -12.9129 -12.9129 -12.9072 -12.9072 -12.8484 -12.8484 -5.4381 -5.4381 -4.7168 -4.7168 -4.3091 -4.3091 -4.1009 -4.1009 0.9930 0.9930 3.2273 3.2273 3.4649 3.4649 3.6463 3.6463 3.7167 3.7167 4.4065 4.4065 4.5580 4.5580 4.9631 4.9631 5.3011 5.3011 5.7198 5.7198 5.8608 5.8608 6.7217 6.7217 7.6656 7.6656 8.0171 8.0171 8.0825 8.0825 8.1312 8.1312 8.1883 8.1883 8.2624 8.2624 8.3163 8.3163 8.4204 8.4204 8.7636 8.7636 10.2491 10.2491 10.2960 10.2960 12.8643 12.8644 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 0.9999 0.9999 0.9914 0.9914 0.3322 0.3322 0.0094 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3541 0.7501 ( 11600 PWs) bands (ev): -70.2396 -70.2396 -70.2390 -70.2390 -40.0186 -40.0186 -40.0185 -40.0185 -38.8511 -38.8511 -38.8510 -38.8510 -38.7740 -38.7740 -38.7740 -38.7740 -13.9266 -13.9266 -13.9131 -13.9131 -12.9260 -12.9260 -12.8986 -12.8986 -12.8426 -12.8426 -4.8837 -4.8837 -4.5646 -4.5646 -4.4012 -4.4012 -3.9488 -3.9488 0.4804 0.4804 2.9599 2.9599 3.0033 3.0033 3.1537 3.1537 4.2009 4.2009 4.4157 4.4157 4.4522 4.4522 4.8848 4.8848 5.0002 5.0002 5.4311 5.4311 5.9749 5.9749 6.3944 6.3944 7.7199 7.7199 7.7895 7.7895 7.9929 7.9929 8.1364 8.1364 8.2460 8.2460 8.2839 8.2839 8.4890 8.4890 8.8782 8.8782 9.0264 9.0264 9.7639 9.7639 10.0469 10.0469 12.3002 12.3002 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 0.9998 0.9998 0.6244 0.6244 0.0929 0.0929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4418 0.0000 ( 11603 PWs) bands (ev): -70.2403 -70.2403 -70.2399 -70.2399 -40.0177 -40.0177 -40.0167 -40.0167 -38.8499 -38.8499 -38.8480 -38.8480 -38.7734 -38.7734 -38.7730 -38.7730 -13.9279 -13.9279 -13.9107 -13.9107 -12.9247 -12.9247 -12.8905 -12.8905 -12.8521 -12.8521 -5.8996 -5.8996 -5.0985 -5.0985 -4.6428 -4.6428 -4.2093 -4.2093 1.6146 1.6146 3.1913 3.1913 3.3336 3.3336 4.2907 4.2907 4.7256 4.7256 4.9610 4.9610 5.4342 5.4342 5.4867 5.4867 5.5897 5.5897 5.9514 5.9514 6.1450 6.1450 6.6816 6.6816 7.3228 7.3228 8.0081 8.0081 8.0709 8.0709 8.0844 8.0844 8.1131 8.1131 8.2796 8.2796 8.3533 8.3533 8.7094 8.7094 9.2003 9.2003 9.9128 9.9128 10.0230 10.0230 11.8229 11.8229 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 0.1232 0.1232 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4418 0.2500 ( 11561 PWs) bands (ev): -70.2386 -70.2386 -70.2378 -70.2378 -40.0179 -40.0179 -40.0169 -40.0169 -38.8502 -38.8502 -38.8484 -38.8484 -38.7735 -38.7735 -38.7731 -38.7731 -13.9248 -13.9248 -13.9134 -13.9134 -12.9194 -12.9194 -12.8967 -12.8967 -12.8522 -12.8522 -5.7580 -5.7580 -5.0089 -5.0089 -4.5293 -4.5293 -4.1849 -4.1849 1.4925 1.4925 3.2454 3.2454 3.3938 3.3938 4.0869 4.0869 4.2125 4.2125 4.9222 4.9222 5.1787 5.1787 5.2706 5.2706 5.6093 5.6093 5.6701 5.6701 6.0008 6.0008 6.5513 6.5513 7.7044 7.7044 7.9216 7.9216 7.9790 7.9790 8.0906 8.0906 8.1262 8.1262 8.2561 8.2561 8.3382 8.3382 8.6848 8.6848 9.3574 9.3574 9.6616 9.6616 10.3990 10.3990 12.5086 12.5086 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 0.9999 0.9999 0.4414 0.4414 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4418 0.5000 ( 11581 PWs) bands (ev): -70.2389 -70.2389 -70.2386 -70.2386 -40.0185 -40.0185 -40.0176 -40.0176 -38.8511 -38.8511 -38.8494 -38.8494 -38.7739 -38.7739 -38.7735 -38.7735 -13.9213 -13.9213 -13.9171 -13.9171 -12.9130 -12.9130 -12.9072 -12.9072 -12.8484 -12.8484 -5.3651 -5.3651 -4.7947 -4.7947 -4.2979 -4.2979 -4.1259 -4.1259 0.9707 0.9707 3.1891 3.1891 3.2830 3.2830 3.4060 3.4060 3.9416 3.9416 4.5125 4.5125 5.0082 5.0082 5.1142 5.1142 5.2595 5.2595 5.5424 5.5424 5.9365 5.9365 6.5976 6.5976 7.7022 7.7022 7.7959 7.7959 7.9535 7.9535 8.1349 8.1349 8.2287 8.2287 8.3246 8.3246 8.4569 8.4569 8.7949 8.7949 8.9460 8.9460 9.9772 9.9772 10.2135 10.2135 12.3316 12.3316 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 0.9998 0.9998 0.8559 0.8559 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4418 0.7501 ( 11570 PWs) bands (ev): -70.2384 -70.2384 -70.2380 -70.2380 -40.0190 -40.0190 -40.0181 -40.0181 -38.8518 -38.8518 -38.8502 -38.8502 -38.7742 -38.7742 -38.7737 -38.7737 -13.9266 -13.9266 -13.9131 -13.9131 -12.9261 -12.9261 -12.8985 -12.8985 -12.8426 -12.8426 -4.8422 -4.8422 -4.6075 -4.6075 -4.4007 -4.4007 -3.9299 -3.9299 0.3888 0.3888 2.6843 2.6843 2.8656 2.8656 3.0808 3.0808 4.2894 4.2894 4.6368 4.6368 4.8477 4.8477 5.0406 5.0406 5.1069 5.1069 5.3619 5.3619 6.2196 6.2196 6.4738 6.4738 7.5296 7.5296 7.6350 7.6350 7.9000 7.9000 8.2274 8.2274 8.2960 8.2960 8.3332 8.3332 8.4240 8.4240 8.7400 8.7400 9.5551 9.5551 9.7504 9.7504 10.0887 10.0887 11.3063 11.3063 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 0.8675 0.8675 0.0405 0.0405 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1765-0.0000 ( 11552 PWs) bands (ev): -70.2394 -70.2394 -70.2365 -70.2365 -40.0179 -40.0179 -40.0164 -40.0164 -38.8502 -38.8502 -38.8475 -38.8475 -38.7734 -38.7734 -38.7729 -38.7729 -13.9280 -13.9280 -13.9107 -13.9107 -12.9247 -12.9247 -12.8905 -12.8905 -12.8522 -12.8522 -6.0583 -6.0583 -4.8909 -4.8909 -4.5693 -4.5693 -4.2357 -4.2357 1.3280 1.3280 2.7081 2.7081 3.0535 3.0535 4.7269 4.7269 4.8807 4.8807 5.2655 5.2655 5.4870 5.4870 5.5199 5.5199 5.9369 5.9369 6.4125 6.4125 6.4914 6.4914 6.6210 6.6210 7.0195 7.0195 7.6521 7.6521 7.9832 7.9832 8.1486 8.1486 8.1887 8.1887 8.2203 8.2203 8.3097 8.3097 8.6550 8.6550 9.3512 9.3512 9.8185 9.8185 10.2982 10.2982 11.8071 11.8071 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 0.9995 0.9995 0.9912 0.9912 0.9167 0.9167 0.0152 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1765 0.2500 ( 11559 PWs) bands (ev): -70.2387 -70.2387 -70.2375 -70.2375 -40.0181 -40.0181 -40.0167 -40.0167 -38.8506 -38.8506 -38.8480 -38.8480 -38.7736 -38.7736 -38.7730 -38.7730 -13.9248 -13.9248 -13.9134 -13.9134 -12.9194 -12.9194 -12.8967 -12.8967 -12.8522 -12.8522 -5.9109 -5.9109 -4.8224 -4.8224 -4.4452 -4.4452 -4.2167 -4.2167 1.2661 1.2661 2.8661 2.8661 3.0974 3.0974 4.1839 4.1839 4.7823 4.7823 4.9191 4.9191 5.0926 5.0926 5.3726 5.3726 5.7760 5.7760 5.9535 5.9535 6.3441 6.3441 6.3986 6.3986 7.3999 7.3999 7.8386 7.8386 8.0985 8.0985 8.1583 8.1583 8.2183 8.2183 8.2653 8.2653 8.3540 8.3540 9.0003 9.0003 9.3037 9.3037 9.6425 9.6425 10.2431 10.2431 12.1242 12.1242 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 0.9990 0.9990 0.9271 0.9271 0.2872 0.2872 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1765 0.5000 ( 11582 PWs) bands (ev): -70.2390 -70.2390 -70.2386 -70.2386 -40.0187 -40.0187 -40.0174 -40.0174 -38.8515 -38.8515 -38.8490 -38.8490 -38.7740 -38.7740 -38.7734 -38.7734 -13.9213 -13.9213 -13.9171 -13.9171 -12.9129 -12.9129 -12.9072 -12.9072 -12.8484 -12.8484 -5.4992 -5.4992 -4.6633 -4.6633 -4.2248 -4.2248 -4.1414 -4.1414 0.9146 0.9146 3.0594 3.0594 3.1663 3.1663 3.5989 3.5989 3.9775 3.9775 4.2753 4.2753 4.8164 4.8164 5.1734 5.1734 5.2848 5.2848 5.5598 5.5598 6.2937 6.2937 6.4874 6.4874 7.6809 7.6809 7.8696 7.8696 7.9391 7.9391 8.1749 8.1749 8.2467 8.2467 8.2781 8.2781 8.8662 8.8662 8.9654 8.9654 9.3381 9.3381 9.3565 9.3565 10.1778 10.1778 12.2037 12.2039 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 0.9968 0.9968 0.6119 0.6119 0.1359 0.1359 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1765 0.7501 ( 11576 PWs) bands (ev): -70.2388 -70.2388 -70.2381 -70.2381 -40.0192 -40.0192 -40.0179 -40.0179 -38.8522 -38.8522 -38.8498 -38.8498 -38.7742 -38.7742 -38.7737 -38.7737 -13.9266 -13.9266 -13.9131 -13.9131 -12.9260 -12.9260 -12.8986 -12.8986 -12.8426 -12.8426 -4.9395 -4.9395 -4.5463 -4.5463 -4.4144 -4.4144 -3.8655 -3.8655 0.4657 0.4657 2.7708 2.7708 2.9414 2.9414 3.1256 3.1256 4.1653 4.1653 4.3904 4.3904 4.7665 4.7665 4.9282 4.9282 5.0376 5.0376 5.1116 5.1116 6.1404 6.1404 6.6814 6.6814 7.7204 7.7204 7.7964 7.7964 8.0076 8.0076 8.1987 8.1987 8.2887 8.2887 8.3042 8.3042 8.5242 8.5242 8.5917 8.5917 9.3460 9.3460 9.8104 9.8104 10.1863 10.1863 11.7337 11.7337 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 0.9817 0.9817 0.0674 0.0674 0.0226 0.0226 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 =-0.5000-0.1776 0.0000 ( 11566 PWs) bands (ev): -70.2386 -70.2386 -70.2385 -70.2385 -40.0172 -40.0172 -40.0172 -40.0172 -38.8489 -38.8489 -38.8489 -38.8489 -38.7732 -38.7732 -38.7731 -38.7731 -13.9280 -13.9280 -13.9107 -13.9107 -12.9247 -12.9247 -12.8905 -12.8905 -12.8522 -12.8522 -5.9773 -5.9773 -5.0848 -5.0848 -4.5155 -4.5155 -4.2173 -4.2173 1.4776 1.4776 3.0358 3.0358 3.7165 3.7165 4.0160 4.0160 4.8220 4.8220 4.8987 4.8987 4.9527 4.9527 5.3244 5.3244 5.9328 5.9328 6.2143 6.2143 6.2390 6.2390 6.5583 6.5583 7.6382 7.6382 7.6977 7.6977 7.9087 7.9087 8.1659 8.1659 8.2561 8.2561 8.2609 8.2609 9.0585 9.0585 9.0760 9.0760 9.1478 9.1478 9.3285 9.3285 10.1798 10.1798 11.4754 11.4754 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 0.9983 0.9983 0.4422 0.4422 0.3579 0.3579 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 =-0.5000-0.1776 0.2500 ( 11572 PWs) bands (ev): -70.2387 -70.2387 -70.2386 -70.2386 -40.0174 -40.0174 -40.0174 -40.0174 -38.8493 -38.8493 -38.8493 -38.8493 -38.7733 -38.7733 -38.7733 -38.7733 -13.9248 -13.9248 -13.9134 -13.9134 -12.9194 -12.9194 -12.8967 -12.8967 -12.8522 -12.8522 -5.8325 -5.8325 -4.9896 -4.9896 -4.4173 -4.4173 -4.1941 -4.1941 1.3908 1.3908 3.1530 3.1530 3.7149 3.7149 3.9560 3.9560 4.2176 4.2176 4.6093 4.6093 4.9948 4.9948 5.3195 5.3195 5.6193 5.6193 5.8045 5.8045 6.3135 6.3135 6.3424 6.3424 7.8370 7.8370 7.9092 7.9092 8.0092 8.0092 8.0630 8.0630 8.0809 8.0809 8.3504 8.3504 8.5006 8.5006 8.5646 8.5646 9.4575 9.4575 9.4822 9.4822 10.5221 10.5221 12.3574 12.3574 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 0.0008 0.0008 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 =-0.5000-0.1776 0.5000 ( 11580 PWs) bands (ev): -70.2387 -70.2387 -70.2386 -70.2386 -40.0181 -40.0181 -40.0180 -40.0180 -38.8503 -38.8503 -38.8502 -38.8502 -38.7737 -38.7737 -38.7737 -38.7737 -13.9213 -13.9213 -13.9171 -13.9171 -12.9129 -12.9129 -12.9072 -12.9072 -12.8484 -12.8484 -5.4280 -5.4280 -4.7657 -4.7657 -4.1966 -4.1966 -4.1729 -4.1729 0.9820 0.9820 3.3253 3.3253 3.4579 3.4579 3.5706 3.5706 3.7780 3.7780 4.0687 4.0687 5.0260 5.0260 5.1162 5.1162 5.1554 5.1554 5.4376 5.4376 6.1042 6.1042 6.3225 6.3225 7.8120 7.8120 7.9501 7.9501 7.9777 7.9777 8.1752 8.1752 8.2329 8.2329 8.3195 8.3195 8.3780 8.3780 8.4061 8.4061 9.3902 9.3902 9.5311 9.5311 10.4451 10.4451 12.9483 12.9483 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 0.9967 0.9967 0.8134 0.8134 0.0074 0.0074 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1776 0.7501 ( 11596 PWs) bands (ev): -70.2391 -70.2391 -70.2391 -70.2391 -40.0186 -40.0186 -40.0185 -40.0185 -38.8510 -38.8510 -38.8510 -38.8510 -38.7740 -38.7740 -38.7740 -38.7740 -13.9266 -13.9266 -13.9131 -13.9131 -12.9260 -12.9260 -12.8986 -12.8986 -12.8426 -12.8426 -4.8774 -4.8774 -4.5746 -4.5746 -4.3989 -4.3989 -3.9487 -3.9487 0.4907 0.4907 2.9364 2.9364 3.0932 3.0932 3.1165 3.1165 4.0759 4.0759 4.2649 4.2649 4.6074 4.6074 4.9963 4.9963 5.1240 5.1240 5.2475 5.2475 6.0464 6.0464 6.2490 6.2490 7.5531 7.5531 7.9317 7.9317 8.0522 8.0522 8.1709 8.1709 8.2729 8.2729 8.2965 8.2965 8.7931 8.7931 8.8894 8.8894 9.1840 9.1840 9.3474 9.3474 10.1317 10.1317 12.2468 12.2468 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 0.9976 0.9976 0.1878 0.1878 0.0391 0.0391 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 0.0877 0.0000 ( 11603 PWs) bands (ev): -70.2403 -70.2403 -70.2399 -70.2399 -40.0177 -40.0177 -40.0167 -40.0167 -38.8499 -38.8499 -38.8480 -38.8480 -38.7734 -38.7734 -38.7730 -38.7730 -13.9279 -13.9279 -13.9107 -13.9107 -12.9247 -12.9247 -12.8905 -12.8905 -12.8521 -12.8521 -5.8996 -5.8996 -5.0985 -5.0985 -4.6428 -4.6428 -4.2093 -4.2093 1.6146 1.6146 3.1913 3.1913 3.3336 3.3336 4.2907 4.2907 4.7256 4.7256 4.9610 4.9610 5.4342 5.4342 5.4867 5.4867 5.5897 5.5897 5.9514 5.9514 6.1450 6.1450 6.6816 6.6816 7.3228 7.3228 8.0081 8.0081 8.0709 8.0709 8.0844 8.0844 8.1131 8.1131 8.2797 8.2797 8.3533 8.3533 8.7094 8.7094 9.2003 9.2003 9.9128 9.9128 10.0230 10.0230 11.8229 11.8229 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 0.1230 0.1230 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0877 0.2500 ( 11561 PWs) bands (ev): -70.2386 -70.2386 -70.2378 -70.2378 -40.0179 -40.0179 -40.0169 -40.0169 -38.8502 -38.8502 -38.8484 -38.8484 -38.7735 -38.7735 -38.7731 -38.7731 -13.9248 -13.9248 -13.9134 -13.9134 -12.9194 -12.9194 -12.8967 -12.8967 -12.8522 -12.8522 -5.7580 -5.7580 -5.0089 -5.0089 -4.5293 -4.5293 -4.1849 -4.1849 1.4925 1.4925 3.2455 3.2455 3.3938 3.3938 4.0869 4.0869 4.2125 4.2125 4.9222 4.9222 5.1787 5.1787 5.2706 5.2706 5.6093 5.6093 5.6701 5.6701 6.0008 6.0008 6.5513 6.5513 7.7044 7.7044 7.9216 7.9216 7.9790 7.9790 8.0906 8.0906 8.1262 8.1262 8.2561 8.2561 8.3383 8.3383 8.6848 8.6848 9.3574 9.3574 9.6616 9.6616 10.3990 10.3990 12.5086 12.5086 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 0.9999 0.9999 0.4415 0.4415 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0877 0.5000 ( 11581 PWs) bands (ev): -70.2389 -70.2389 -70.2386 -70.2386 -40.0185 -40.0185 -40.0176 -40.0176 -38.8511 -38.8511 -38.8494 -38.8494 -38.7739 -38.7739 -38.7735 -38.7735 -13.9213 -13.9213 -13.9171 -13.9171 -12.9130 -12.9130 -12.9072 -12.9072 -12.8484 -12.8484 -5.3651 -5.3651 -4.7947 -4.7947 -4.2979 -4.2979 -4.1259 -4.1259 0.9707 0.9707 3.1891 3.1891 3.2830 3.2830 3.4060 3.4060 3.9416 3.9416 4.5125 4.5125 5.0082 5.0082 5.1142 5.1142 5.2595 5.2595 5.5424 5.5424 5.9365 5.9365 6.5976 6.5976 7.7022 7.7022 7.7959 7.7959 7.9535 7.9535 8.1349 8.1349 8.2287 8.2287 8.3246 8.3246 8.4569 8.4569 8.7949 8.7949 8.9460 8.9460 9.9772 9.9772 10.2135 10.2135 12.3316 12.3316 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 0.9998 0.9998 0.8559 0.8559 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0877 0.7501 ( 11570 PWs) bands (ev): -70.2384 -70.2384 -70.2380 -70.2380 -40.0190 -40.0190 -40.0181 -40.0181 -38.8518 -38.8518 -38.8502 -38.8502 -38.7742 -38.7742 -38.7737 -38.7737 -13.9266 -13.9266 -13.9131 -13.9131 -12.9261 -12.9261 -12.8985 -12.8985 -12.8426 -12.8426 -4.8422 -4.8422 -4.6075 -4.6075 -4.4007 -4.4007 -3.9299 -3.9299 0.3888 0.3888 2.6843 2.6843 2.8656 2.8656 3.0808 3.0808 4.2894 4.2894 4.6368 4.6368 4.8477 4.8477 5.0406 5.0406 5.1069 5.1069 5.3619 5.3619 6.2196 6.2196 6.4738 6.4738 7.5296 7.5296 7.6350 7.6350 7.9000 7.9000 8.2274 8.2274 8.2960 8.2960 8.3332 8.3332 8.4240 8.4240 8.7400 8.7400 9.5551 9.5551 9.7504 9.7504 10.0887 10.0887 11.3063 11.3063 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 0.8675 0.8675 0.0405 0.0405 0.0027 0.0027 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 =-0.5000-0.7082 0.0000 ( 11568 PWs) bands (ev): -70.2393 -70.2393 -70.2383 -70.2383 -40.0179 -40.0179 -40.0165 -40.0165 -38.8502 -38.8502 -38.8475 -38.8475 -38.7735 -38.7735 -38.7729 -38.7729 -13.9279 -13.9279 -13.9107 -13.9107 -12.9246 -12.9246 -12.8905 -12.8905 -12.8521 -12.8521 -5.7883 -5.7883 -5.2143 -5.2143 -4.6210 -4.6210 -4.2827 -4.2827 1.7796 1.7796 3.0583 3.0583 3.4334 3.4334 4.5579 4.5579 4.6543 4.6543 4.9452 4.9452 5.1679 5.1679 5.5326 5.5326 5.7262 5.7262 6.0769 6.0769 6.1497 6.1497 6.7966 6.7966 7.0304 7.0304 7.6473 7.6473 8.0159 8.0159 8.1135 8.1135 8.2696 8.2696 8.3090 8.3090 8.3470 8.3470 8.5757 8.5757 8.9395 8.9395 9.8600 9.8600 10.2680 10.2680 12.1108 12.1108 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 0.2267 0.2267 0.0160 0.0160 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7082 0.2500 ( 11544 PWs) bands (ev): -70.2388 -70.2388 -70.2361 -70.2361 -40.0181 -40.0181 -40.0167 -40.0167 -38.8506 -38.8506 -38.8479 -38.8479 -38.7736 -38.7736 -38.7730 -38.7730 -13.9248 -13.9248 -13.9134 -13.9134 -12.9193 -12.9193 -12.8967 -12.8967 -12.8521 -12.8521 -5.6514 -5.6514 -5.1176 -5.1176 -4.4962 -4.4962 -4.2641 -4.2641 1.6021 1.6021 3.1454 3.1454 3.4974 3.4974 3.9158 3.9158 4.4204 4.4204 4.9984 4.9984 5.0770 5.0770 5.4070 5.4070 5.5708 5.5708 5.7790 5.7790 6.0514 6.0514 6.3704 6.3704 7.4149 7.4149 7.9223 7.9223 8.1210 8.1210 8.1250 8.1250 8.2240 8.2240 8.2355 8.2355 8.3269 8.3269 8.5822 8.5822 9.3804 9.3804 9.5391 9.5391 10.3997 10.3997 12.7331 12.7331 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 0.9999 0.9999 0.9999 0.9999 0.8934 0.8934 0.7825 0.7825 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7082 0.5000 ( 11592 PWs) bands (ev): -70.2406 -70.2406 -70.2380 -70.2380 -40.0187 -40.0187 -40.0174 -40.0174 -38.8515 -38.8515 -38.8490 -38.8490 -38.7740 -38.7740 -38.7734 -38.7734 -13.9213 -13.9213 -13.9171 -13.9171 -12.9130 -12.9130 -12.9072 -12.9072 -12.8484 -12.8484 -5.2744 -5.2744 -4.8816 -4.8816 -4.2575 -4.2575 -4.1905 -4.1905 0.9628 0.9628 3.1271 3.1271 3.1399 3.1399 3.2179 3.2179 4.2386 4.2386 5.0164 5.0164 5.0192 5.0192 5.0618 5.0618 5.1235 5.1235 5.4457 5.4457 6.3564 6.3564 6.4248 6.4248 7.6822 7.6822 7.7921 7.7921 7.8539 7.8539 7.9307 7.9307 8.1548 8.1548 8.3456 8.3456 8.5652 8.5652 8.8988 8.8988 9.2782 9.2782 9.9801 9.9801 10.0187 10.0187 11.7753 11.7753 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 0.9993 0.9993 0.0011 0.0011 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 =-0.5000-0.7082 0.7501 ( 11610 PWs) bands (ev): -70.2405 -70.2405 -70.2395 -70.2395 -40.0192 -40.0192 -40.0179 -40.0179 -38.8523 -38.8523 -38.8499 -38.8499 -38.7743 -38.7743 -38.7737 -38.7737 -13.9266 -13.9266 -13.9131 -13.9131 -12.9261 -12.9261 -12.8985 -12.8985 -12.8426 -12.8426 -4.7843 -4.7843 -4.6687 -4.6687 -4.3954 -4.3954 -3.9127 -3.9127 0.2990 0.2990 2.4731 2.4731 2.7633 2.7633 2.9482 2.9482 4.6167 4.6167 4.8568 4.8568 5.0083 5.0083 5.1025 5.1025 5.1635 5.1635 5.5166 5.5166 6.5344 6.5344 6.5533 6.5533 7.4648 7.4648 7.5151 7.5151 7.5585 7.5585 8.1173 8.1173 8.1999 8.1999 8.3109 8.3109 8.5579 8.5579 8.5833 8.5833 9.5476 9.5476 10.1965 10.1965 10.4077 10.4077 10.6882 10.6882 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 0.9802 0.9802 0.0139 0.0139 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 8.2529 ev ! total energy = -656.26880255 Ry Harris-Foulkes estimate = -656.26880255 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -383.43690774 Ry hartree contribution = 219.37157926 Ry xc contribution = -113.66188830 Ry ewald contribution = -378.54053194 Ry smearing contrib. (-TS) = -0.00105381 Ry convergence has been achieved in 20 iterations Writing output data file Mn2SnS4.save init_run : 5.19s CPU 5.34s WALL ( 1 calls) electrons : 280.98s CPU 283.05s WALL ( 1 calls) Called by init_run: wfcinit : 4.85s CPU 4.92s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 232.85s CPU 234.58s WALL ( 20 calls) sum_band : 45.53s CPU 45.83s WALL ( 20 calls) v_of_rho : 0.14s CPU 0.13s WALL ( 21 calls) v_h : 0.01s CPU 0.01s WALL ( 21 calls) v_xc : 0.14s CPU 0.12s WALL ( 21 calls) newd : 2.41s CPU 2.46s WALL ( 21 calls) mix_rho : 0.12s CPU 0.12s WALL ( 20 calls) Called by c_bands: init_us_2 : 1.27s CPU 1.20s WALL ( 1640 calls) cegterg : 214.62s CPU 215.98s WALL ( 800 calls) Called by sum_band: sum_band:bec : 4.84s CPU 4.91s WALL ( 800 calls) addusdens : 1.40s CPU 1.40s WALL ( 20 calls) Called by *egterg: h_psi : 164.07s CPU 165.32s WALL ( 2402 calls) s_psi : 9.84s CPU 9.88s WALL ( 2402 calls) g_psi : 0.37s CPU 0.33s WALL ( 1562 calls) cdiaghg : 20.09s CPU 20.48s WALL ( 2362 calls) cegterg:over : 7.50s CPU 7.42s WALL ( 1562 calls) cegterg:upda : 5.24s CPU 5.24s WALL ( 1562 calls) cegterg:last : 2.98s CPU 2.89s WALL ( 800 calls) cdiaghg:chol : 1.16s CPU 1.20s WALL ( 2362 calls) cdiaghg:inve : 0.76s CPU 0.77s WALL ( 2362 calls) cdiaghg:para : 1.14s CPU 1.42s WALL ( 4724 calls) Called by h_psi: h_psi:vloc : 141.23s CPU 142.50s WALL ( 2402 calls) h_psi:vnl : 22.30s CPU 22.27s WALL ( 2402 calls) add_vuspsi : 12.25s CPU 12.29s WALL ( 2402 calls) General routines calbec : 14.35s CPU 14.24s WALL ( 3202 calls) fft : 0.20s CPU 0.17s WALL ( 395 calls) fftw : 163.28s CPU 165.08s WALL ( 721032 calls) Parallel routines fft_scatter : 49.60s CPU 50.58s WALL ( 721427 calls) PWSCF : 4m53.68s CPU 4m57.89s WALL This run was terminated on: 20:26:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=