Program PWSCF v.5.4.0 starts on 22Mar2017 at 5:56:55 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 35 22 6 2898 1442 216 Max 36 23 8 2912 1471 227 Sum 2585 1621 467 209381 104805 15805 bravais-lattice index = 14 lattice parameter (alat) = 9.7680 a.u. unit-cell volume = 2195.5533 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 9.767994 celldm(2)= 1.073322 celldm(3)= 2.194815 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.073322 0.000000 ) a(3) = ( 0.000000 0.000000 2.194815 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.931687 -0.000000 ) b(3) = ( 0.000000 0.000000 0.455619 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Se 6.00 78.96000 Se( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5366609 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1518731), wk = 0.0416667 k( 3) = ( 0.0000000 0.2329218 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2329218 0.1518731), wk = 0.0416667 k( 5) = ( 0.0000000 -0.4658435 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4658435 0.1518731), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.1518731), wk = 0.0833333 k( 9) = ( 0.2500000 0.2329218 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2329218 0.1518731), wk = 0.0833333 k( 11) = ( 0.2500000 -0.4658435 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4658435 0.1518731), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.1518731), wk = 0.0416667 k( 15) = ( -0.5000000 0.2329218 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2329218 0.1518731), wk = 0.0416667 k( 17) = ( -0.5000000 -0.4658435 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4658435 0.1518731), wk = 0.0416667 k( 19) = ( 0.0000000 0.2329218 -0.1518731), wk = 0.0416667 k( 20) = ( -0.2500000 0.2329218 -0.1518731), wk = 0.0833333 k( 21) = ( 0.5000000 0.2329218 -0.1518731), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 k( 19) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 21) = ( 0.5000000 0.2500000 -0.3333333), wk = 0.0416667 Dense grid: 209381 G-vectors FFT dimensions: ( 60, 60, 125) Smooth grid: 104805 G-vectors FFT dimensions: ( 45, 48, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.01 Mb ( 404, 164) NL pseudopotentials 0.86 Mb ( 202, 280) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2912) G-vector shells 0.01 Mb ( 1474) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.04 Mb ( 404, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.40 Mb ( 280, 2, 164) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 135.99971, renormalised to 136.00000 Starting wfc are 160 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 7.6 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 33.1 secs total energy = -860.89955648 Ry Harris-Foulkes estimate = -863.51924101 Ry estimated scf accuracy < 3.40123412 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-03, avg # of iterations = 2.0 total cpu time spent up to now is 55.4 secs total energy = -861.56890665 Ry Harris-Foulkes estimate = -863.48723064 Ry estimated scf accuracy < 3.96159155 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-03, avg # of iterations = 2.0 total cpu time spent up to now is 76.2 secs total energy = -862.42313157 Ry Harris-Foulkes estimate = -862.43804902 Ry estimated scf accuracy < 0.03533918 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 3.7 total cpu time spent up to now is 102.9 secs total energy = -862.43061277 Ry Harris-Foulkes estimate = -862.43528897 Ry estimated scf accuracy < 0.00890122 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-06, avg # of iterations = 3.4 total cpu time spent up to now is 126.1 secs total energy = -862.43299315 Ry Harris-Foulkes estimate = -862.43374945 Ry estimated scf accuracy < 0.00175356 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 2.6 total cpu time spent up to now is 144.5 secs total energy = -862.43333611 Ry Harris-Foulkes estimate = -862.43334441 Ry estimated scf accuracy < 0.00002412 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-08, avg # of iterations = 3.0 total cpu time spent up to now is 167.4 secs total energy = -862.43334135 Ry Harris-Foulkes estimate = -862.43334596 Ry estimated scf accuracy < 0.00001032 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-09, avg # of iterations = 2.0 total cpu time spent up to now is 185.4 secs total energy = -862.43334365 Ry Harris-Foulkes estimate = -862.43334426 Ry estimated scf accuracy < 0.00000149 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 2.0 total cpu time spent up to now is 202.4 secs total energy = -862.43334396 Ry Harris-Foulkes estimate = -862.43334397 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-11, avg # of iterations = 3.0 total cpu time spent up to now is 226.6 secs total energy = -862.43334397 Ry Harris-Foulkes estimate = -862.43334398 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-11, avg # of iterations = 2.0 total cpu time spent up to now is 247.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13055 PWs) bands (ev): -24.8344 -24.8344 -24.7585 -24.7585 -24.7496 -24.7496 -24.6798 -24.6798 -23.2743 -23.2743 -23.2532 -23.2532 -23.2502 -23.2502 -23.2157 -23.2157 -22.0430 -22.0430 -22.0249 -22.0249 -22.0041 -22.0041 -21.9642 -21.9642 -21.7440 -21.7440 -21.6933 -21.6933 -21.6903 -21.6903 -21.6634 -21.6634 -12.2901 -12.2901 -11.9963 -11.9963 -11.9931 -11.9931 -11.6998 -11.6998 -6.9284 -6.9284 -6.8151 -6.8151 -6.6955 -6.6955 -6.6459 -6.6459 -6.6286 -6.6286 -6.6047 -6.6047 -6.3039 -6.3039 -6.1941 -6.1941 -6.0912 -6.0912 -5.6483 -5.6483 -5.5968 -5.5968 -5.5695 -5.5695 -4.2350 -4.2350 -4.0997 -4.0997 -4.0471 -4.0471 -3.9624 -3.9624 -3.9073 -3.9073 -3.9003 -3.9003 -3.8488 -3.8488 -3.7931 -3.7931 -3.7496 -3.7496 -3.6765 -3.6765 -3.5148 -3.5148 -3.4438 -3.4438 -3.3766 -3.3766 -3.2722 -3.2722 -3.1235 -3.1235 -2.9308 -2.9308 -2.6912 -2.6912 -2.5781 -2.5781 -2.5659 -2.5659 -2.5245 -2.5245 -2.4641 -2.4641 -2.3858 -2.3858 -2.2662 -2.2662 -2.1959 -2.1959 -2.0336 -2.0336 -1.9953 -1.9953 -1.9770 -1.9770 -1.9579 -1.9579 -1.9504 -1.9504 -1.8464 -1.8464 -1.8173 -1.8173 -1.8011 -1.8011 -1.3630 -1.3630 -0.9104 -0.9104 -0.7836 -0.7836 -0.2296 -0.2296 4.5916 4.5916 4.8232 4.8232 4.9146 4.9146 5.0888 5.0888 6.1726 6.1726 6.2306 6.2306 6.4784 6.4784 6.5270 6.5270 7.3128 7.3128 7.3295 7.3295 7.5678 7.5678 7.7347 7.7347 8.2739 8.2739 9.6778 9.6778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1519 ( 13066 PWs) bands (ev): -24.8234 -24.8234 -24.7938 -24.7937 -24.7158 -24.7158 -24.6893 -24.6892 -23.2723 -23.2721 -23.2651 -23.2648 -23.2353 -23.2349 -23.2213 -23.2211 -22.0410 -22.0399 -22.0337 -22.0318 -21.9924 -21.9901 -21.9735 -21.9718 -21.7353 -21.7343 -21.7144 -21.7132 -21.6757 -21.6750 -21.6664 -21.6660 -12.2506 -12.2506 -12.1425 -12.1424 -11.8473 -11.8468 -11.7394 -11.7390 -6.8989 -6.8985 -6.8377 -6.8164 -6.7775 -6.7538 -6.7445 -6.7194 -6.5224 -6.5175 -6.4752 -6.4693 -6.3798 -6.3667 -6.3070 -6.3058 -5.9760 -5.9335 -5.7941 -5.7461 -5.5729 -5.5693 -5.5374 -5.5222 -4.2106 -4.2086 -4.1456 -4.1430 -4.0291 -4.0289 -3.9744 -3.9722 -3.9310 -3.9300 -3.8915 -3.8857 -3.8386 -3.8197 -3.8098 -3.7856 -3.7479 -3.7255 -3.6747 -3.6570 -3.5617 -3.5612 -3.4886 -3.4858 -3.3216 -3.3182 -3.1875 -3.1826 -3.1420 -3.1358 -2.9921 -2.9867 -2.6749 -2.6691 -2.6270 -2.6204 -2.5373 -2.5368 -2.5256 -2.5252 -2.4358 -2.4341 -2.3964 -2.3936 -2.2670 -2.2600 -2.2308 -2.2241 -2.0239 -2.0209 -1.9978 -1.9952 -1.9837 -1.9835 -1.9643 -1.9621 -1.9331 -1.9307 -1.8868 -1.8810 -1.8140 -1.8037 -1.7998 -1.7902 -1.2900 -1.2841 -1.1107 -1.1003 -0.5623 -0.5485 -0.3265 -0.3177 4.5879 4.6409 4.6642 4.7485 4.9927 5.0583 5.0805 5.0973 6.1152 6.1552 6.1955 6.2061 6.5137 6.5507 6.5613 6.5622 7.2818 7.2849 7.3822 7.3978 7.5280 7.5805 7.5997 7.6520 8.4900 8.4967 8.9905 9.0013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2329-0.0000 ( 13080 PWs) bands (ev): -24.8124 -24.8123 -24.7524 -24.7523 -24.7502 -24.7502 -24.6986 -24.6986 -23.2682 -23.2679 -23.2571 -23.2566 -23.2500 -23.2496 -23.2223 -23.2220 -22.0443 -22.0438 -22.0313 -22.0311 -21.9986 -21.9985 -21.9714 -21.9709 -21.7436 -21.7436 -21.7072 -21.7071 -21.6857 -21.6856 -21.6621 -21.6621 -12.2550 -12.2550 -12.0478 -12.0478 -11.9311 -11.9310 -11.7204 -11.7202 -6.9055 -6.8795 -6.8728 -6.8560 -6.7029 -6.6792 -6.6626 -6.6401 -6.6388 -6.6284 -6.5617 -6.5532 -6.2908 -6.2583 -6.1967 -6.1645 -6.0777 -6.0753 -5.7458 -5.7432 -5.6249 -5.6199 -5.5563 -5.5331 -4.2101 -4.2073 -4.0753 -4.0715 -4.0625 -4.0607 -4.0223 -4.0120 -3.9555 -3.9486 -3.8863 -3.8817 -3.8498 -3.8382 -3.7592 -3.7589 -3.6706 -3.6700 -3.6269 -3.6227 -3.5372 -3.5365 -3.4934 -3.4807 -3.2566 -3.2509 -3.2192 -3.2130 -3.0861 -3.0833 -3.0236 -3.0213 -2.6934 -2.6784 -2.6174 -2.6145 -2.6067 -2.6053 -2.4970 -2.4922 -2.4205 -2.4100 -2.3498 -2.3469 -2.3357 -2.3325 -2.2750 -2.2606 -2.0292 -2.0276 -2.0103 -2.0091 -2.0058 -1.9872 -1.9820 -1.9666 -1.9395 -1.9347 -1.8737 -1.8628 -1.8398 -1.8255 -1.8236 -1.8191 -1.2924 -1.2917 -0.9912 -0.9904 -0.7593 -0.7558 -0.3453 -0.3418 4.5030 4.5549 4.7432 4.7974 5.0135 5.0838 5.1341 5.1775 6.2114 6.2360 6.2719 6.2794 6.4879 6.4960 6.5387 6.6008 7.0054 7.0115 7.3340 7.3642 7.4115 7.4310 7.5998 7.6468 8.8535 8.8589 9.9054 9.9092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2329 0.1519 ( 13095 PWs) bands (ev): -24.8038 -24.8037 -24.7809 -24.7808 -24.7238 -24.7237 -24.7051 -24.7050 -23.2673 -23.2670 -23.2632 -23.2631 -23.2395 -23.2392 -23.2273 -23.2270 -22.0423 -22.0413 -22.0364 -22.0351 -21.9914 -21.9898 -21.9779 -21.9766 -21.7368 -21.7361 -21.7201 -21.7193 -21.6763 -21.6759 -21.6660 -21.6657 -12.2213 -12.2213 -12.1317 -12.1316 -11.8465 -11.8462 -11.7550 -11.7548 -6.8921 -6.8677 -6.8522 -6.8420 -6.7734 -6.7554 -6.7332 -6.7086 -6.5210 -6.4999 -6.4666 -6.4537 -6.3645 -6.3249 -6.3232 -6.2952 -5.9648 -5.9280 -5.8214 -5.7797 -5.6057 -5.5977 -5.5530 -5.5400 -4.1862 -4.1837 -4.1212 -4.1191 -4.0618 -4.0596 -4.0273 -4.0180 -3.9493 -3.9451 -3.9246 -3.9195 -3.7735 -3.7693 -3.7348 -3.7287 -3.6919 -3.6828 -3.6473 -3.6399 -3.5463 -3.5424 -3.5033 -3.4982 -3.2188 -3.2152 -3.1618 -3.1558 -3.1289 -3.1242 -3.0685 -3.0643 -2.6754 -2.6665 -2.6344 -2.6307 -2.5736 -2.5704 -2.5162 -2.5126 -2.4081 -2.4015 -2.3804 -2.3737 -2.3148 -2.3075 -2.2863 -2.2774 -2.0206 -2.0194 -2.0111 -2.0073 -2.0000 -1.9862 -1.9825 -1.9736 -1.9346 -1.9270 -1.9022 -1.8917 -1.8329 -1.8220 -1.8200 -1.8120 -1.2414 -1.2363 -1.1115 -1.1024 -0.6159 -0.6040 -0.4256 -0.4175 4.5609 4.6094 4.6942 4.7380 5.0318 5.0831 5.1245 5.1495 6.1857 6.2123 6.2485 6.2642 6.5268 6.5377 6.5605 6.5964 7.0784 7.1541 7.2595 7.3420 7.4205 7.4579 7.5356 7.5703 8.9713 8.9758 9.3378 9.3439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4658 0.0000 ( 13128 PWs) bands (ev): -24.7666 -24.7666 -24.7666 -24.7666 -24.7358 -24.7358 -24.7357 -24.7357 -23.2621 -23.2621 -23.2614 -23.2614 -23.2385 -23.2385 -23.2382 -23.2382 -22.0413 -22.0413 -22.0408 -22.0408 -21.9860 -21.9860 -21.9855 -21.9855 -21.7323 -21.7323 -21.7322 -21.7322 -21.6708 -21.6708 -21.6707 -21.6707 -12.1584 -12.1584 -12.1584 -12.1584 -11.8064 -11.8064 -11.8062 -11.8062 -6.8949 -6.8949 -6.8579 -6.8579 -6.6838 -6.6838 -6.6658 -6.6658 -6.5849 -6.5849 -6.5741 -6.5741 -6.2312 -6.2312 -6.1825 -6.1825 -5.9556 -5.9556 -5.9518 -5.9518 -5.5925 -5.5925 -5.5727 -5.5727 -4.1695 -4.1695 -4.1667 -4.1667 -4.0301 -4.0301 -4.0295 -4.0295 -3.9420 -3.9420 -3.9364 -3.9364 -3.7206 -3.7206 -3.7189 -3.7189 -3.6174 -3.6174 -3.6062 -3.6062 -3.5394 -3.5394 -3.5354 -3.5354 -3.1366 -3.1366 -3.1333 -3.1333 -3.0870 -3.0870 -3.0869 -3.0869 -2.7105 -2.7105 -2.6988 -2.6988 -2.5066 -2.5066 -2.5019 -2.5019 -2.4726 -2.4726 -2.4714 -2.4714 -2.2991 -2.2991 -2.2850 -2.2850 -2.0366 -2.0366 -2.0269 -2.0269 -1.9674 -1.9674 -1.9609 -1.9609 -1.9034 -1.9034 -1.8983 -1.8983 -1.8583 -1.8583 -1.8537 -1.8537 -1.1560 -1.1560 -1.1544 -1.1544 -0.5990 -0.5990 -0.5940 -0.5940 4.5710 4.5710 4.6226 4.6226 5.1722 5.1722 5.2286 5.2286 6.2787 6.2787 6.3054 6.3054 6.5287 6.5287 6.5371 6.5371 7.0254 7.0254 7.0732 7.0732 7.4316 7.4316 7.5155 7.5155 9.8623 9.8623 9.8744 9.8744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4658 0.1519 ( 13076 PWs) bands (ev): -24.7663 -24.7663 -24.7663 -24.7663 -24.7360 -24.7360 -24.7360 -24.7360 -23.2608 -23.2607 -23.2604 -23.2604 -23.2396 -23.2396 -23.2394 -23.2394 -22.0411 -22.0411 -22.0409 -22.0409 -21.9859 -21.9859 -21.9857 -21.9857 -21.7322 -21.7322 -21.7321 -21.7321 -21.6708 -21.6708 -21.6708 -21.6708 -12.1580 -12.1580 -12.1580 -12.1580 -11.8068 -11.8068 -11.8067 -11.8067 -6.8650 -6.8650 -6.8301 -6.8301 -6.7735 -6.7735 -6.7377 -6.7377 -6.4903 -6.4903 -6.4507 -6.4507 -6.3253 -6.3253 -6.2823 -6.2823 -5.9043 -5.9043 -5.8972 -5.8972 -5.6018 -5.6018 -5.5907 -5.5907 -4.1435 -4.1435 -4.1407 -4.1407 -4.0767 -4.0767 -4.0723 -4.0723 -3.9276 -3.9276 -3.9232 -3.9232 -3.7197 -3.7197 -3.7187 -3.7187 -3.5964 -3.5964 -3.5885 -3.5885 -3.5483 -3.5483 -3.5440 -3.5440 -3.1422 -3.1422 -3.1407 -3.1407 -3.0861 -3.0861 -3.0848 -3.0848 -2.6974 -2.6974 -2.6906 -2.6906 -2.5434 -2.5434 -2.5373 -2.5373 -2.4506 -2.4506 -2.4458 -2.4458 -2.2948 -2.2948 -2.2875 -2.2875 -2.0336 -2.0336 -2.0285 -2.0285 -1.9682 -1.9682 -1.9653 -1.9653 -1.9020 -1.9020 -1.8996 -1.8996 -1.8554 -1.8554 -1.8529 -1.8529 -1.1513 -1.1513 -1.1505 -1.1505 -0.6026 -0.6026 -0.6001 -0.6001 4.6230 4.6230 4.6545 4.6545 5.1202 5.1202 5.1549 5.1549 6.2683 6.2683 6.2859 6.2859 6.5472 6.5472 6.5595 6.5595 7.1311 7.1311 7.1967 7.1967 7.3387 7.3388 7.4183 7.4183 9.8884 9.8885 9.8981 9.8981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 13132 PWs) bands (ev): -24.8110 -24.8110 -24.7548 -24.7548 -24.7480 -24.7479 -24.7010 -24.7009 -23.2719 -23.2717 -23.2566 -23.2558 -23.2480 -23.2473 -23.2200 -23.2198 -22.0367 -22.0362 -22.0136 -22.0136 -22.0089 -22.0085 -21.9709 -21.9705 -21.7453 -21.7453 -21.7106 -21.7105 -21.6869 -21.6868 -21.6664 -21.6664 -12.2705 -12.2704 -12.0633 -12.0631 -11.9345 -11.9344 -11.7218 -11.7216 -6.9295 -6.9031 -6.8824 -6.8419 -6.7246 -6.7096 -6.6847 -6.6596 -6.6526 -6.6510 -6.5690 -6.5514 -6.2925 -6.2547 -6.2326 -6.1933 -6.0240 -6.0237 -5.7752 -5.7609 -5.6370 -5.6369 -5.5549 -5.5394 -4.2486 -4.2420 -4.1611 -4.1598 -4.0411 -4.0383 -3.9760 -3.9724 -3.9481 -3.9370 -3.8610 -3.8534 -3.8185 -3.8127 -3.7734 -3.7604 -3.7089 -3.7087 -3.6085 -3.6047 -3.4811 -3.4767 -3.4615 -3.4488 -3.3074 -3.3048 -3.2187 -3.2135 -3.0984 -3.0909 -2.9996 -2.9903 -2.7122 -2.7090 -2.6581 -2.6532 -2.5045 -2.5001 -2.4869 -2.4840 -2.4682 -2.4646 -2.2870 -2.2827 -2.2412 -2.2389 -2.2090 -2.1980 -2.0328 -2.0319 -2.0166 -2.0082 -1.9783 -1.9677 -1.9545 -1.9514 -1.9429 -1.9368 -1.8609 -1.8585 -1.8376 -1.8332 -1.8315 -1.8250 -1.2818 -1.2802 -0.8797 -0.8750 -0.8625 -0.8559 -0.3672 -0.3601 4.5243 4.6097 4.7517 4.8574 4.9883 5.0120 5.1472 5.1708 6.1313 6.1325 6.2320 6.2375 6.2651 6.2823 6.4973 6.5265 7.2516 7.2668 7.3460 7.3627 7.4609 7.5722 7.7323 7.7965 8.9639 8.9687 10.0029 10.0042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.1519 ( 13126 PWs) bands (ev): -24.8026 -24.8025 -24.7804 -24.7803 -24.7247 -24.7247 -24.7071 -24.7070 -23.2700 -23.2698 -23.2639 -23.2636 -23.2372 -23.2369 -23.2250 -23.2247 -22.0342 -22.0331 -22.0261 -22.0243 -21.9947 -21.9924 -21.9783 -21.9768 -21.7386 -21.7379 -21.7225 -21.7216 -21.6790 -21.6785 -21.6698 -21.6695 -12.2364 -12.2364 -12.1460 -12.1459 -11.8505 -11.8502 -11.7573 -11.7570 -6.9014 -6.8874 -6.8656 -6.8209 -6.8141 -6.7809 -6.7490 -6.7355 -6.5399 -6.5232 -6.4730 -6.4535 -6.3703 -6.3601 -6.3111 -6.2977 -5.9335 -5.8948 -5.8122 -5.7630 -5.6368 -5.6302 -5.5730 -5.5591 -4.2207 -4.2144 -4.1719 -4.1664 -4.0559 -4.0510 -4.0274 -4.0213 -3.9270 -3.9194 -3.8696 -3.8667 -3.7977 -3.7931 -3.7641 -3.7464 -3.6983 -3.6771 -3.6086 -3.5984 -3.5205 -3.5133 -3.4756 -3.4695 -3.2464 -3.2407 -3.1618 -3.1541 -3.1387 -3.1314 -3.0553 -3.0456 -2.6783 -2.6751 -2.6445 -2.6424 -2.5385 -2.5353 -2.5323 -2.5289 -2.4073 -2.4031 -2.3359 -2.3300 -2.2138 -2.2084 -2.2037 -2.1935 -2.0255 -2.0236 -2.0148 -2.0076 -1.9805 -1.9723 -1.9630 -1.9605 -1.9250 -1.9240 -1.8872 -1.8829 -1.8375 -1.8324 -1.8269 -1.8240 -1.2253 -1.2198 -1.0794 -1.0683 -0.6434 -0.6298 -0.4465 -0.4368 4.5832 4.6588 4.7152 4.7736 5.0048 5.0685 5.1110 5.1468 6.1138 6.1461 6.1596 6.1850 6.3604 6.3674 6.4659 6.4784 7.2747 7.2852 7.3512 7.3765 7.5349 7.6114 7.6790 7.7308 9.0711 9.0750 9.4244 9.4299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2329-0.0000 ( 13100 PWs) bands (ev): -24.7943 -24.7942 -24.7500 -24.7499 -24.7480 -24.7479 -24.7133 -24.7132 -23.2674 -23.2672 -23.2533 -23.2530 -23.2497 -23.2494 -23.2263 -23.2263 -22.0389 -22.0385 -22.0220 -22.0219 -22.0060 -22.0059 -21.9797 -21.9793 -21.7419 -21.7418 -21.7033 -21.7032 -21.6986 -21.6986 -21.6687 -21.6687 -12.2254 -12.2253 -11.9987 -11.9986 -11.9874 -11.9872 -11.7542 -11.7541 -6.9245 -6.8952 -6.8709 -6.8199 -6.7210 -6.6727 -6.6631 -6.6488 -6.6444 -6.6349 -6.6049 -6.5612 -6.2735 -6.2408 -6.2165 -6.1825 -6.0365 -6.0348 -5.8075 -5.7957 -5.6605 -5.6551 -5.5763 -5.5646 -4.2146 -4.2120 -4.1288 -4.1253 -4.0297 -4.0244 -4.0202 -4.0100 -3.9434 -3.9416 -3.8773 -3.8719 -3.8486 -3.8478 -3.7462 -3.7361 -3.6892 -3.6781 -3.5773 -3.5717 -3.4957 -3.4860 -3.4766 -3.4702 -3.2049 -3.1974 -3.1703 -3.1599 -3.0775 -3.0712 -3.0388 -3.0307 -2.6994 -2.6961 -2.6303 -2.6290 -2.5619 -2.5556 -2.5016 -2.4927 -2.4546 -2.4425 -2.3283 -2.3165 -2.2788 -2.2635 -2.2392 -2.2368 -2.0384 -2.0340 -2.0008 -1.9974 -1.9940 -1.9767 -1.9750 -1.9619 -1.9343 -1.9338 -1.8859 -1.8778 -1.8495 -1.8460 -1.8316 -1.8187 -1.2318 -1.2312 -0.9455 -0.9386 -0.8470 -0.8431 -0.4740 -0.4672 4.5328 4.5989 4.8473 4.9083 4.9820 5.0226 5.1805 5.2079 6.1517 6.1752 6.2362 6.2583 6.2871 6.3045 6.4960 6.5106 7.1226 7.1503 7.2857 7.3152 7.4360 7.4760 7.6340 7.6678 9.3333 9.3400 10.2324 10.2371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2329 0.1519 ( 13125 PWs) bands (ev): -24.7877 -24.7877 -24.7705 -24.7705 -24.7299 -24.7297 -24.7175 -24.7174 -23.2655 -23.2654 -23.2600 -23.2599 -23.2405 -23.2403 -23.2305 -23.2304 -22.0365 -22.0356 -22.0294 -22.0280 -21.9977 -21.9961 -21.9853 -21.9841 -21.7358 -21.7353 -21.7202 -21.7195 -21.6842 -21.6838 -21.6728 -21.6726 -12.1945 -12.1944 -12.1098 -12.1097 -11.8748 -11.8745 -11.7868 -11.7866 -6.8979 -6.8686 -6.8557 -6.8109 -6.7979 -6.7617 -6.7470 -6.7259 -6.5332 -6.5082 -6.4891 -6.4793 -6.3417 -6.3254 -6.3072 -6.2853 -5.9378 -5.9053 -5.8191 -5.7756 -5.6773 -5.6660 -5.6042 -5.5957 -4.1773 -4.1735 -4.1306 -4.1259 -4.0442 -4.0381 -4.0236 -4.0189 -3.9575 -3.9496 -3.9293 -3.9201 -3.8044 -3.7931 -3.7530 -3.7375 -3.6623 -3.6560 -3.5958 -3.5921 -3.5003 -3.4946 -3.4779 -3.4727 -3.1691 -3.1633 -3.1459 -3.1369 -3.0985 -3.0915 -3.0783 -3.0700 -2.6666 -2.6638 -2.6322 -2.6306 -2.5716 -2.5661 -2.5436 -2.5389 -2.4075 -2.4007 -2.3413 -2.3394 -2.2684 -2.2624 -2.2399 -2.2358 -2.0261 -2.0217 -2.0061 -2.0047 -1.9904 -1.9785 -1.9754 -1.9704 -1.9229 -1.9205 -1.8963 -1.8904 -1.8493 -1.8460 -1.8384 -1.8303 -1.1884 -1.1829 -1.0734 -1.0629 -0.7018 -0.6894 -0.5401 -0.5309 4.6035 4.6665 4.7666 4.8128 5.0178 5.0836 5.1329 5.1683 6.1595 6.1840 6.1937 6.2200 6.3666 6.3806 6.4610 6.4745 7.1698 7.2280 7.2616 7.2926 7.4583 7.5078 7.5720 7.6064 9.4350 9.4410 9.7499 9.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4658 0.0000 ( 13102 PWs) bands (ev): -24.7602 -24.7602 -24.7601 -24.7601 -24.7380 -24.7380 -24.7379 -24.7379 -23.2585 -23.2585 -23.2578 -23.2578 -23.2406 -23.2406 -23.2402 -23.2402 -22.0355 -22.0355 -22.0351 -22.0351 -21.9963 -21.9963 -21.9959 -21.9959 -21.7258 -21.7258 -21.7257 -21.7257 -21.6820 -21.6820 -21.6819 -21.6819 -12.1099 -12.1099 -12.1098 -12.1098 -11.8610 -11.8610 -11.8608 -11.8608 -6.8879 -6.8879 -6.8512 -6.8512 -6.6925 -6.6925 -6.6444 -6.6444 -6.6131 -6.6131 -6.5684 -6.5684 -6.2427 -6.2427 -6.2111 -6.2111 -5.9591 -5.9591 -5.9439 -5.9439 -5.6334 -5.6334 -5.6203 -5.6203 -4.1488 -4.1488 -4.1430 -4.1430 -4.0237 -4.0237 -4.0218 -4.0218 -3.9441 -3.9441 -3.9353 -3.9353 -3.8030 -3.8030 -3.7962 -3.7961 -3.5596 -3.5596 -3.5526 -3.5526 -3.4924 -3.4924 -3.4836 -3.4836 -3.1231 -3.1231 -3.1164 -3.1164 -3.0773 -3.0773 -3.0722 -3.0722 -2.6699 -2.6699 -2.6614 -2.6614 -2.5707 -2.5707 -2.5635 -2.5635 -2.4149 -2.4149 -2.4060 -2.4060 -2.2672 -2.2672 -2.2555 -2.2555 -2.0301 -2.0301 -2.0165 -2.0165 -1.9692 -1.9692 -1.9616 -1.9616 -1.9146 -1.9146 -1.8988 -1.8988 -1.8530 -1.8530 -1.8386 -1.8386 -1.1106 -1.1106 -1.1065 -1.1064 -0.7034 -0.7034 -0.6973 -0.6973 4.6740 4.6740 4.7242 4.7242 5.1504 5.1504 5.2006 5.2006 6.1947 6.1947 6.2338 6.2338 6.3845 6.3845 6.4091 6.4091 7.1873 7.1873 7.2028 7.2028 7.4247 7.4247 7.4620 7.4620 10.1718 10.1718 10.1838 10.1838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4658 0.1519 ( 13104 PWs) bands (ev): -24.7599 -24.7599 -24.7598 -24.7598 -24.7383 -24.7383 -24.7382 -24.7382 -23.2571 -23.2571 -23.2567 -23.2567 -23.2418 -23.2417 -23.2414 -23.2414 -22.0353 -22.0353 -22.0351 -22.0351 -21.9963 -21.9963 -21.9961 -21.9961 -21.7257 -21.7257 -21.7256 -21.7256 -21.6821 -21.6821 -21.6821 -21.6820 -12.1096 -12.1096 -12.1096 -12.1095 -11.8613 -11.8613 -11.8612 -11.8612 -6.8660 -6.8660 -6.8311 -6.8311 -6.7665 -6.7665 -6.7239 -6.7239 -6.5073 -6.5073 -6.4693 -6.4693 -6.3242 -6.3242 -6.2952 -6.2952 -5.8883 -5.8883 -5.8775 -5.8775 -5.6684 -5.6684 -5.6582 -5.6582 -4.1209 -4.1209 -4.1168 -4.1168 -4.0446 -4.0446 -4.0415 -4.0415 -3.9366 -3.9366 -3.9307 -3.9307 -3.8070 -3.8070 -3.8016 -3.8016 -3.5563 -3.5563 -3.5501 -3.5501 -3.5021 -3.5021 -3.4932 -3.4932 -3.1221 -3.1221 -3.1125 -3.1125 -3.0798 -3.0798 -3.0721 -3.0721 -2.6595 -2.6595 -2.6525 -2.6525 -2.5914 -2.5914 -2.5841 -2.5841 -2.3842 -2.3842 -2.3760 -2.3760 -2.2874 -2.2874 -2.2775 -2.2775 -2.0227 -2.0227 -2.0150 -2.0150 -1.9713 -1.9713 -1.9664 -1.9664 -1.9026 -1.9026 -1.8914 -1.8914 -1.8609 -1.8609 -1.8489 -1.8489 -1.1051 -1.1051 -1.1009 -1.1009 -0.7077 -0.7077 -0.7022 -0.7022 4.7100 4.7100 4.7556 4.7556 5.1019 5.1019 5.1474 5.1474 6.2060 6.2060 6.2377 6.2377 6.4017 6.4017 6.4212 6.4212 7.2287 7.2287 7.2565 7.2565 7.3719 7.3719 7.4069 7.4069 10.2499 10.2499 10.2640 10.2641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 13142 PWs) bands (ev): -24.7584 -24.7584 -24.7584 -24.7584 -24.7451 -24.7451 -24.7451 -24.7451 -23.2664 -23.2664 -23.2656 -23.2656 -23.2331 -23.2331 -23.2326 -23.2326 -22.0220 -22.0220 -22.0215 -22.0215 -21.9896 -21.9896 -21.9892 -21.9892 -21.7367 -21.7367 -21.7366 -21.7366 -21.6772 -21.6772 -21.6771 -21.6771 -12.1894 -12.1894 -12.1892 -12.1892 -11.8108 -11.8108 -11.8108 -11.8108 -6.9416 -6.9416 -6.8636 -6.8636 -6.7425 -6.7425 -6.6996 -6.6996 -6.6093 -6.6093 -6.5817 -6.5817 -6.2656 -6.2656 -6.2083 -6.2083 -5.9046 -5.9046 -5.8910 -5.8910 -5.6352 -5.6352 -5.6211 -5.6211 -4.2412 -4.2412 -4.2359 -4.2359 -4.0525 -4.0525 -4.0505 -4.0505 -3.8604 -3.8604 -3.8492 -3.8492 -3.7167 -3.7167 -3.7147 -3.7147 -3.6311 -3.6311 -3.6226 -3.6226 -3.4803 -3.4803 -3.4702 -3.4702 -3.1841 -3.1841 -3.1835 -3.1835 -3.0695 -3.0695 -3.0581 -3.0581 -2.6975 -2.6975 -2.6900 -2.6900 -2.5194 -2.5194 -2.5150 -2.5150 -2.3464 -2.3464 -2.3463 -2.3463 -2.1607 -2.1607 -2.1542 -2.1542 -2.0408 -2.0408 -2.0357 -2.0357 -1.9480 -1.9480 -1.9416 -1.9416 -1.9046 -1.9046 -1.8980 -1.8980 -1.8747 -1.8747 -1.8660 -1.8660 -1.0848 -1.0848 -1.0823 -1.0823 -0.6592 -0.6592 -0.6481 -0.6481 4.6122 4.6122 4.7222 4.7222 5.1600 5.1600 5.1704 5.1704 6.0929 6.0929 6.1003 6.1003 6.3267 6.3267 6.3302 6.3302 7.2927 7.2927 7.2952 7.2952 7.6462 7.6462 7.7720 7.7720 10.1500 10.1500 10.1538 10.1538 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 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6.3281 7.3316 7.3316 7.3699 7.3699 7.6350 7.6350 7.7135 7.7135 10.2065 10.2065 10.2127 10.2127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-3.5695 -3.5695 -3.5585 -3.5585 -3.4926 -3.4926 -3.4844 -3.4844 -3.1399 -3.1399 -3.1324 -3.1324 -3.0607 -3.0607 -3.0478 -3.0478 -2.6727 -2.6727 -2.6646 -2.6646 -2.5389 -2.5389 -2.5277 -2.5277 -2.3652 -2.3652 -2.3599 -2.3599 -2.2272 -2.2272 -2.2168 -2.2168 -2.0172 -2.0172 -2.0068 -2.0068 -1.9632 -1.9632 -1.9597 -1.9597 -1.8935 -1.8935 -1.8900 -1.8900 -1.8762 -1.8762 -1.8694 -1.8694 -1.0577 -1.0577 -1.0538 -1.0538 -0.7467 -0.7467 -0.7368 -0.7368 4.7050 4.7050 4.7957 4.7957 5.1369 5.1369 5.1536 5.1536 6.1131 6.1131 6.1277 6.1277 6.3064 6.3064 6.3161 6.3161 7.2451 7.2451 7.3027 7.3027 7.5358 7.5358 7.6125 7.6125 10.3637 10.3637 10.3682 10.3682 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 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-0.7452 4.7614 4.7614 4.8192 4.8192 5.0770 5.0770 5.1079 5.1079 6.1268 6.1268 6.1445 6.1445 6.3008 6.3008 6.3119 6.3119 7.2773 7.2773 7.3152 7.3152 7.5326 7.5326 7.5771 7.5771 10.4253 10.4253 10.4296 10.4296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-4.0670 -4.0670 -4.0473 -4.0473 -4.0473 -4.0473 -4.0017 -4.0017 -4.0017 -4.0017 -3.8197 -3.8197 -3.8197 -3.8197 -3.4948 -3.4948 -3.4948 -3.4948 -3.4657 -3.4657 -3.4657 -3.4657 -3.1074 -3.1074 -3.1074 -3.1074 -3.0542 -3.0542 -3.0542 -3.0542 -2.6244 -2.6244 -2.6244 -2.6244 -2.6042 -2.6042 -2.6042 -2.6042 -2.3604 -2.3604 -2.3604 -2.3604 -2.2685 -2.2685 -2.2685 -2.2685 -1.9839 -1.9839 -1.9839 -1.9839 -1.9771 -1.9771 -1.9771 -1.9771 -1.8808 -1.8808 -1.8808 -1.8808 -1.8733 -1.8733 -1.8733 -1.8733 -0.9632 -0.9632 -0.9632 -0.9632 -0.9033 -0.9033 -0.9033 -0.9033 4.8630 4.8630 4.8630 4.8630 5.0924 5.0924 5.0924 5.0924 6.1422 6.1422 6.1422 6.1422 6.2831 6.2831 6.2831 6.2831 7.3329 7.3329 7.3329 7.3329 7.3975 7.3975 7.3976 7.3976 10.8613 10.8613 10.8613 10.8613 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 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-1.8741 -1.8741 -1.8716 -1.8716 -1.8693 -1.8693 -0.9493 -0.9493 -0.9471 -0.9471 -0.9184 -0.9184 -0.9167 -0.9167 4.9002 4.9002 4.9157 4.9157 5.0200 5.0200 5.0461 5.0461 6.1662 6.1662 6.2089 6.2089 6.2479 6.2479 6.2764 6.2764 7.3217 7.3217 7.3470 7.3470 7.3750 7.3750 7.3886 7.3886 10.9077 10.9105 10.9216 10.9524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2329-0.1519 ( 13095 PWs) bands (ev): -24.8038 -24.8037 -24.7809 -24.7808 -24.7238 -24.7237 -24.7051 -24.7050 -23.2673 -23.2670 -23.2632 -23.2631 -23.2395 -23.2392 -23.2273 -23.2270 -22.0423 -22.0413 -22.0364 -22.0351 -21.9914 -21.9898 -21.9779 -21.9766 -21.7368 -21.7361 -21.7201 -21.7193 -21.6763 -21.6759 -21.6660 -21.6657 -12.2213 -12.2213 -12.1317 -12.1316 -11.8465 -11.8462 -11.7550 -11.7548 -6.8921 -6.8677 -6.8522 -6.8420 -6.7734 -6.7554 -6.7332 -6.7086 -6.5210 -6.4999 -6.4666 -6.4537 -6.3645 -6.3249 -6.3232 -6.2952 -5.9648 -5.9280 -5.8214 -5.7797 -5.6057 -5.5977 -5.5530 -5.5400 -4.1862 -4.1837 -4.1212 -4.1191 -4.0618 -4.0596 -4.0273 -4.0180 -3.9493 -3.9451 -3.9246 -3.9195 -3.7735 -3.7693 -3.7348 -3.7287 -3.6919 -3.6828 -3.6473 -3.6399 -3.5463 -3.5424 -3.5033 -3.4982 -3.2188 -3.2152 -3.1618 -3.1558 -3.1289 -3.1242 -3.0685 -3.0643 -2.6754 -2.6665 -2.6344 -2.6307 -2.5736 -2.5704 -2.5162 -2.5126 -2.4081 -2.4015 -2.3804 -2.3737 -2.3148 -2.3075 -2.2863 -2.2774 -2.0206 -2.0194 -2.0111 -2.0073 -2.0000 -1.9862 -1.9825 -1.9736 -1.9346 -1.9270 -1.9022 -1.8917 -1.8329 -1.8220 -1.8200 -1.8120 -1.2414 -1.2363 -1.1115 -1.1024 -0.6159 -0.6040 -0.4256 -0.4175 4.5609 4.6094 4.6942 4.7380 5.0318 5.0831 5.1245 5.1495 6.1857 6.2123 6.2485 6.2642 6.5268 6.5377 6.5605 6.5964 7.0784 7.1541 7.2595 7.3420 7.4205 7.4579 7.5356 7.5703 8.9713 8.9758 9.3378 9.3439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2329-0.1519 ( 13125 PWs) bands (ev): -24.7877 -24.7877 -24.7705 -24.7705 -24.7299 -24.7297 -24.7175 -24.7174 -23.2655 -23.2654 -23.2600 -23.2599 -23.2405 -23.2403 -23.2305 -23.2304 -22.0365 -22.0356 -22.0294 -22.0280 -21.9977 -21.9961 -21.9853 -21.9841 -21.7358 -21.7353 -21.7202 -21.7195 -21.6842 -21.6838 -21.6728 -21.6726 -12.1945 -12.1944 -12.1098 -12.1097 -11.8748 -11.8745 -11.7868 -11.7866 -6.8979 -6.8686 -6.8557 -6.8109 -6.7979 -6.7617 -6.7470 -6.7259 -6.5332 -6.5082 -6.4891 -6.4793 -6.3417 -6.3254 -6.3072 -6.2853 -5.9378 -5.9053 -5.8191 -5.7756 -5.6773 -5.6660 -5.6042 -5.5957 -4.1773 -4.1735 -4.1306 -4.1259 -4.0442 -4.0381 -4.0236 -4.0189 -3.9575 -3.9496 -3.9293 -3.9201 -3.8044 -3.7931 -3.7530 -3.7375 -3.6623 -3.6560 -3.5958 -3.5921 -3.5003 -3.4946 -3.4779 -3.4727 -3.1691 -3.1633 -3.1459 -3.1369 -3.0985 -3.0915 -3.0783 -3.0700 -2.6666 -2.6638 -2.6322 -2.6306 -2.5716 -2.5661 -2.5436 -2.5389 -2.4075 -2.4007 -2.3413 -2.3394 -2.2684 -2.2624 -2.2399 -2.2358 -2.0261 -2.0217 -2.0061 -2.0047 -1.9904 -1.9785 -1.9754 -1.9704 -1.9229 -1.9205 -1.8963 -1.8904 -1.8493 -1.8460 -1.8384 -1.8303 -1.1884 -1.1829 -1.0734 -1.0629 -0.7018 -0.6894 -0.5401 -0.5309 4.6035 4.6665 4.7666 4.8128 5.0178 5.0836 5.1329 5.1683 6.1595 6.1840 6.1937 6.2200 6.3666 6.3806 6.4610 6.4745 7.1698 7.2280 7.2616 7.2926 7.4583 7.5078 7.5720 7.6064 9.4350 9.4410 9.7499 9.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2329-0.1519 ( 13114 PWs) bands (ev): -24.7538 -24.7538 -24.7537 -24.7537 -24.7450 -24.7450 -24.7449 -24.7449 -23.2605 -23.2605 -23.2601 -23.2601 -23.2377 -23.2377 -23.2374 -23.2374 -22.0234 -22.0234 -22.0231 -22.0231 -22.0005 -22.0005 -22.0003 -22.0003 -21.7276 -21.7276 -21.7275 -21.7275 -21.6855 -21.6855 -21.6855 -21.6855 -12.1285 -12.1285 -12.1284 -12.1284 -11.8600 -11.8600 -11.8599 -11.8599 -6.8962 -6.8962 -6.8483 -6.8483 -6.7738 -6.7738 -6.7284 -6.7284 -6.5251 -6.5251 -6.4828 -6.4828 -6.3426 -6.3426 -6.3051 -6.3051 -5.8525 -5.8525 -5.8392 -5.8392 -5.6991 -5.6991 -5.6897 -5.6897 -4.1711 -4.1711 -4.1675 -4.1675 -4.0347 -4.0347 -4.0283 -4.0283 -3.9252 -3.9252 -3.9170 -3.9170 -3.7825 -3.7825 -3.7781 -3.7781 -3.5422 -3.5422 -3.5325 -3.5325 -3.5039 -3.5039 -3.4955 -3.4955 -3.1326 -3.1326 -3.1259 -3.1259 -3.0745 -3.0745 -3.0660 -3.0660 -2.6458 -2.6458 -2.6382 -2.6382 -2.5770 -2.5770 -2.5680 -2.5680 -2.3202 -2.3202 -2.3130 -2.3130 -2.2538 -2.2538 -2.2438 -2.2438 -2.0106 -2.0106 -2.0040 -2.0040 -1.9731 -1.9731 -1.9680 -1.9680 -1.8915 -1.8915 -1.8876 -1.8876 -1.8740 -1.8740 -1.8700 -1.8700 -1.0502 -1.0502 -1.0480 -1.0480 -0.7506 -0.7506 -0.7452 -0.7452 4.7614 4.7614 4.8192 4.8192 5.0770 5.0770 5.1079 5.1079 6.1268 6.1268 6.1445 6.1445 6.3008 6.3008 6.3119 6.3119 7.2773 7.2773 7.3152 7.3152 7.5326 7.5326 7.5771 7.5771 10.4253 10.4253 10.4296 10.4296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.0193 ev ! total energy = -862.43334397 Ry Harris-Foulkes estimate = -862.43334397 Ry estimated scf accuracy < 3.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -557.00240905 Ry hartree contribution = 344.39808376 Ry xc contribution = -179.01040236 Ry ewald contribution = -470.81861633 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file SeF4.save init_run : 12.32s CPU 6.69s WALL ( 1 calls) electrons : 341.04s CPU 239.57s WALL ( 1 calls) Called by init_run: wfcinit : 11.64s CPU 6.25s WALL ( 1 calls) potinit : 0.24s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 281.42s CPU 208.63s WALL ( 11 calls) sum_band : 58.22s CPU 30.19s WALL ( 11 calls) v_of_rho : 0.28s CPU 0.14s WALL ( 12 calls) v_h : 0.04s CPU 0.02s WALL ( 12 calls) v_xc : 0.24s CPU 0.12s WALL ( 12 calls) newd : 0.67s CPU 0.36s WALL ( 12 calls) mix_rho : 0.25s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.24s WALL ( 483 calls) cegterg : 277.66s CPU 206.62s WALL ( 231 calls) Called by sum_band: sum_band:bec : 1.94s CPU 0.96s WALL ( 231 calls) addusdens : 0.38s CPU 0.26s WALL ( 11 calls) Called by *egterg: h_psi : 194.91s CPU 130.81s WALL ( 888 calls) s_psi : 9.37s CPU 6.83s WALL ( 888 calls) g_psi : 0.16s CPU 0.15s WALL ( 636 calls) cdiaghg : 54.64s CPU 50.99s WALL ( 867 calls) cegterg:over : 8.93s CPU 8.99s WALL ( 636 calls) cegterg:upda : 7.69s CPU 6.01s WALL ( 636 calls) cegterg:last : 2.45s CPU 2.46s WALL ( 231 calls) cdiaghg:chol : 2.10s CPU 1.96s WALL ( 867 calls) cdiaghg:inve : 1.58s CPU 1.52s WALL ( 867 calls) cdiaghg:para : 3.71s CPU 3.48s WALL ( 1734 calls) Called by h_psi: h_psi:vloc : 173.27s CPU 115.57s WALL ( 888 calls) h_psi:vnl : 21.18s CPU 14.95s WALL ( 888 calls) add_vuspsi : 9.94s CPU 6.93s WALL ( 888 calls) General routines calbec : 17.92s CPU 11.44s WALL ( 1119 calls) fft : 0.94s CPU 0.51s WALL ( 356 calls) ffts : 0.16s CPU 0.08s WALL ( 92 calls) fftw : 213.52s CPU 135.65s WALL ( 487996 calls) interpolate : 0.34s CPU 0.17s WALL ( 92 calls) Parallel routines fft_scatter : 155.09s CPU 103.46s WALL ( 488444 calls) PWSCF : 6m 6.92s CPU 4m22.29s WALL This run was terminated on: 6: 1:17 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=