Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8:55:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 35 9 2395 1317 191 Max 53 36 10 2401 1333 197 Sum 3779 2531 713 172587 95291 14071 bravais-lattice index = 14 lattice parameter (alat) = 15.7962 a.u. unit-cell volume = 1776.9360 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 321.0000 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)= 15.796220 celldm(2)= 0.593851 celldm(3)= 0.762045 celldm(4)= 0.086897 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 0.593851 0.000000 ) a(3) = ( 0.000000 0.066219 0.759163 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.683924 -0.146883 ) b(3) = ( 0.000000 0.000000 1.317241 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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. # 3 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. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Cl 7.00 35.45300 Cl( 1.00) Re 15.00 186.20700 Re( 1.00) F 7.00 18.99840 F( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 22 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3293102), wk = 0.0333333 k( 3) = ( 0.0000000 0.0000000 -0.6586203), wk = 0.0166667 k( 4) = ( 0.0000000 0.3367849 -0.0293766), wk = 0.0333333 k( 5) = ( 0.0000000 0.3367849 0.2999336), wk = 0.0333333 k( 6) = ( 0.0000000 0.3367849 -0.6879969), wk = 0.0333333 k( 7) = ( 0.0000000 0.3367849 -0.3586867), wk = 0.0333333 k( 8) = ( 0.0000000 0.6735697 -0.0587531), wk = 0.0333333 k( 9) = ( 0.0000000 0.6735697 0.2705570), wk = 0.0333333 k( 10) = ( 0.0000000 0.6735697 -0.7173735), wk = 0.0333333 k( 11) = ( 0.0000000 0.6735697 -0.3880633), wk = 0.0333333 k( 12) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0333333 k( 13) = ( 0.3333333 -0.0000000 0.3293102), wk = 0.0666667 k( 14) = ( 0.3333333 -0.0000000 -0.6586203), wk = 0.0333333 k( 15) = ( 0.3333333 0.3367849 -0.0293766), wk = 0.0666667 k( 16) = ( 0.3333333 0.3367849 0.2999336), wk = 0.0666667 k( 17) = ( 0.3333333 0.3367849 -0.6879969), wk = 0.0666667 k( 18) = ( 0.3333333 0.3367849 -0.3586867), wk = 0.0666667 k( 19) = ( 0.3333333 0.6735697 -0.0587531), wk = 0.0666667 k( 20) = ( 0.3333333 0.6735697 0.2705570), wk = 0.0666667 k( 21) = ( 0.3333333 0.6735697 -0.7173735), wk = 0.0666667 k( 22) = ( 0.3333333 0.6735697 -0.3880633), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0333333 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0166667 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0333333 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0333333 k( 8) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0333333 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0333333 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0333333 k( 12) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0333333 k( 13) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0666667 k( 14) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0333333 k( 15) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0666667 k( 16) = ( 0.3333333 0.2000000 0.2500000), wk = 0.0666667 k( 17) = ( 0.3333333 0.2000000 -0.5000000), wk = 0.0666667 k( 18) = ( 0.3333333 0.2000000 -0.2500000), wk = 0.0666667 k( 19) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0666667 k( 20) = ( 0.3333333 0.4000000 0.2500000), wk = 0.0666667 k( 21) = ( 0.3333333 0.4000000 -0.5000000), wk = 0.0666667 k( 22) = ( 0.3333333 0.4000000 -0.2500000), wk = 0.0666667 Dense grid: 172587 G-vectors FFT dimensions: ( 96, 54, 72) Smooth grid: 95291 G-vectors FFT dimensions: ( 75, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 340, 148) NL pseudopotentials 0.79 Mb ( 170, 304) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2397) G-vector shells 0.02 Mb ( 2363) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.07 Mb ( 340, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 1.37 Mb ( 304, 2, 148) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 123.99935, renormalised to 124.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 83.4 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 23.1 secs total energy = -951.82402457 Ry Harris-Foulkes estimate = -955.33862997 Ry estimated scf accuracy < 4.42181973 Ry iteration # 2 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-03, avg # of iterations = 3.0 total cpu time spent up to now is 40.1 secs total energy = -950.58613837 Ry Harris-Foulkes estimate = -958.77946654 Ry estimated scf accuracy < 24.11803221 Ry iteration # 3 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-03, avg # of iterations = 2.9 total cpu time spent up to now is 54.4 secs total energy = -954.16425149 Ry Harris-Foulkes estimate = -954.52460290 Ry estimated scf accuracy < 1.03106085 Ry iteration # 4 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-04, avg # of iterations = 2.0 total cpu time spent up to now is 65.6 secs total energy = -954.31260405 Ry Harris-Foulkes estimate = -954.34492487 Ry estimated scf accuracy < 0.07946364 Ry iteration # 5 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-05, avg # of iterations = 3.2 total cpu time spent up to now is 78.8 secs total energy = -954.32325764 Ry Harris-Foulkes estimate = -954.32882278 Ry estimated scf accuracy < 0.01136027 Ry iteration # 6 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-06, avg # of iterations = 2.1 total cpu time spent up to now is 91.7 secs total energy = -954.32571556 Ry Harris-Foulkes estimate = -954.32703990 Ry estimated scf accuracy < 0.00295187 Ry iteration # 7 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-06, avg # of iterations = 2.3 total cpu time spent up to now is 103.9 secs total energy = -954.32625610 Ry Harris-Foulkes estimate = -954.32637707 Ry estimated scf accuracy < 0.00020991 Ry iteration # 8 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-07, avg # of iterations = 2.9 total cpu time spent up to now is 118.1 secs total energy = -954.32631462 Ry Harris-Foulkes estimate = -954.32634852 Ry estimated scf accuracy < 0.00008124 Ry iteration # 9 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-08, avg # of iterations = 2.0 total cpu time spent up to now is 130.0 secs total energy = -954.32632995 Ry Harris-Foulkes estimate = -954.32633120 Ry estimated scf accuracy < 0.00000273 Ry iteration # 10 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-09, avg # of iterations = 2.0 total cpu time spent up to now is 143.3 secs total energy = -954.32633058 Ry Harris-Foulkes estimate = -954.32633126 Ry estimated scf accuracy < 0.00000175 Ry iteration # 11 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-09, avg # of iterations = 2.0 total cpu time spent up to now is 154.8 secs total energy = -954.32633091 Ry Harris-Foulkes estimate = -954.32633091 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-11, avg # of iterations = 2.0 total cpu time spent up to now is 167.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11907 PWs) bands (ev): -79.6677 -79.6677 -79.6677 -79.6677 -49.6255 -49.6255 -49.6255 -49.6255 -38.8906 -38.8906 -38.8902 -38.8902 -38.7777 -38.7777 -38.7776 -38.7776 -21.2935 -21.2935 -21.2146 -21.2146 -21.0248 -21.0248 -21.0055 -21.0055 -20.5940 -20.5940 -20.5901 -20.5901 -20.3280 -20.3280 -20.2893 -20.2893 -20.1294 -20.1294 -20.0925 -20.0925 -16.7258 -16.7258 -16.7213 -16.7213 -9.8522 -9.8522 -9.8519 -9.8519 -5.1171 -5.1171 -5.0503 -5.0503 -4.8271 -4.8271 -4.7573 -4.7573 -4.3695 -4.3695 -4.1921 -4.1921 -4.1199 -4.1199 -4.0736 -4.0736 -3.9796 -3.9796 -3.9766 -3.9766 -3.8643 -3.8643 -3.8252 -3.8252 -2.8400 -2.8400 -2.7770 -2.7770 -2.3545 -2.3545 -2.2627 -2.2627 -2.2050 -2.2050 -2.1675 -2.1675 -2.0554 -2.0554 -1.9068 -1.9068 -1.8642 -1.8642 -1.7568 -1.7568 -1.4472 -1.4472 -1.3987 -1.3987 -1.3355 -1.3355 -1.2577 -1.2577 -1.2257 -1.2257 -1.1813 -1.1813 -1.1226 -1.1226 -1.0562 -1.0562 -0.8037 -0.8037 -0.6714 -0.6714 -0.6437 -0.6437 -0.6283 -0.6283 -0.5384 -0.5384 -0.5000 -0.5000 1.5846 1.5846 1.5870 1.5870 1.7745 1.7745 1.8163 1.8163 3.8107 3.8107 3.8435 3.8435 4.9771 4.9771 4.9961 4.9961 5.3298 5.3298 5.3587 5.3587 7.7000 7.7000 7.8240 7.8240 8.3529 8.3529 9.1177 9.1177 9.1922 9.1922 10.1539 10.1539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3293 ( 11890 PWs) bands (ev): -79.6677 -79.6677 -79.6677 -79.6677 -49.6255 -49.6255 -49.6254 -49.6254 -38.8906 -38.8906 -38.8902 -38.8902 -38.7777 -38.7777 -38.7776 -38.7776 -21.2855 -21.2855 -21.2220 -21.2220 -21.0233 -21.0233 -21.0074 -21.0074 -20.5949 -20.5949 -20.5862 -20.5862 -20.3242 -20.3242 -20.2914 -20.2914 -20.1263 -20.1263 -20.0958 -20.0958 -16.7379 -16.7379 -16.7332 -16.7332 -9.7594 -9.7594 -9.7578 -9.7578 -5.4409 -5.4409 -5.3748 -5.3748 -4.8153 -4.8153 -4.7577 -4.7577 -4.3628 -4.3628 -4.2099 -4.2099 -4.1415 -4.1415 -4.0996 -4.0996 -4.0282 -4.0282 -3.9792 -3.9792 -3.9144 -3.9144 -3.8594 -3.8594 -2.6635 -2.6635 -2.5815 -2.5815 -2.2494 -2.2494 -2.1844 -2.1844 -2.1150 -2.1150 -2.0661 -2.0661 -2.0151 -2.0151 -1.8500 -1.8500 -1.7774 -1.7774 -1.7127 -1.7127 -1.4314 -1.4314 -1.3485 -1.3485 -1.3365 -1.3365 -1.3102 -1.3102 -1.2145 -1.2145 -1.1855 -1.1855 -1.1606 -1.1606 -1.0281 -1.0281 -0.7783 -0.7783 -0.6946 -0.6946 -0.6815 -0.6815 -0.6499 -0.6499 -0.5771 -0.5771 -0.5166 -0.5166 1.5608 1.5608 1.5994 1.5994 1.6947 1.6947 1.7654 1.7654 3.8111 3.8111 3.8613 3.8613 5.0339 5.0339 5.0632 5.0632 5.4065 5.4065 5.4285 5.4285 7.3892 7.3892 7.4465 7.4465 8.5125 8.5125 9.1192 9.1192 9.1780 9.1780 10.1623 10.1623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6586 ( 11922 PWs) bands (ev): -79.6678 -79.6678 -79.6677 -79.6677 -49.6255 -49.6255 -49.6255 -49.6255 -38.8906 -38.8906 -38.8902 -38.8902 -38.7778 -38.7778 -38.7777 -38.7777 -21.2749 -21.2749 -21.2320 -21.2320 -21.0213 -21.0213 -21.0097 -21.0097 -20.5948 -20.5948 -20.5835 -20.5835 -20.3196 -20.3196 -20.2943 -20.2943 -20.1223 -20.1223 -20.1001 -20.1001 -16.7499 -16.7499 -16.7451 -16.7451 -9.6586 -9.6586 -9.6578 -9.6578 -5.7316 -5.7316 -5.6732 -5.6732 -4.7961 -4.7961 -4.7627 -4.7627 -4.3573 -4.3573 -4.2352 -4.2352 -4.1597 -4.1597 -4.0996 -4.0996 -4.0427 -4.0427 -4.0014 -4.0014 -3.9417 -3.9417 -3.8694 -3.8694 -2.5995 -2.5995 -2.4720 -2.4720 -2.2322 -2.2322 -2.0721 -2.0721 -2.0338 -2.0338 -1.9694 -1.9694 -1.9350 -1.9350 -1.7974 -1.7974 -1.7131 -1.7131 -1.6883 -1.6883 -1.4207 -1.4207 -1.3366 -1.3366 -1.3261 -1.3261 -1.3252 -1.3252 -1.2438 -1.2438 -1.2027 -1.2027 -1.0477 -1.0477 -0.9675 -0.9675 -0.7776 -0.7776 -0.7251 -0.7251 -0.6729 -0.6729 -0.6462 -0.6462 -0.6403 -0.6403 -0.5485 -0.5485 1.4849 1.4849 1.5949 1.5949 1.6756 1.6756 1.7249 1.7249 3.8243 3.8243 3.8641 3.8641 5.0972 5.0972 5.1049 5.1049 5.4842 5.4842 5.4912 5.4912 7.0833 7.0833 7.1061 7.1061 8.8861 8.8861 9.1221 9.1221 9.1627 9.1627 9.7383 9.7383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3368-0.0294 ( 11905 PWs) bands (ev): -79.6677 -79.6677 -79.6677 -79.6677 -49.6255 -49.6255 -49.6254 -49.6254 -38.8907 -38.8907 -38.8902 -38.8902 -38.7778 -38.7778 -38.7776 -38.7776 -21.2775 -21.2775 -21.2007 -21.2007 -21.0357 -21.0357 -21.0182 -21.0182 -20.5947 -20.5947 -20.5895 -20.5895 -20.3247 -20.3247 -20.2898 -20.2898 -20.1329 -20.1329 -20.0948 -20.0948 -16.7322 -16.7322 -16.7281 -16.7281 -9.7969 -9.7969 -9.7895 -9.7895 -5.3492 -5.3492 -5.2930 -5.2930 -4.8411 -4.8411 -4.8012 -4.8012 -4.2964 -4.2964 -4.1997 -4.1997 -4.1529 -4.1529 -4.0797 -4.0797 -4.0281 -4.0281 -3.9642 -3.9642 -3.8992 -3.8992 -3.8397 -3.8397 -2.6811 -2.6811 -2.6319 -2.6319 -2.2701 -2.2701 -2.2044 -2.2044 -2.1865 -2.1865 -2.0918 -2.0918 -1.9682 -1.9682 -1.8275 -1.8275 -1.8013 -1.8013 -1.6726 -1.6726 -1.4438 -1.4438 -1.3915 -1.3915 -1.3286 -1.3286 -1.2942 -1.2942 -1.2579 -1.2579 -1.2131 -1.2131 -1.1482 -1.1482 -1.1124 -1.1124 -0.7931 -0.7931 -0.6921 -0.6921 -0.6494 -0.6494 -0.6100 -0.6100 -0.5793 -0.5793 -0.5317 -0.5317 1.5267 1.5267 1.5680 1.5680 1.6871 1.6871 1.8439 1.8439 3.8186 3.8186 3.8493 3.8493 5.0124 5.0124 5.0820 5.0820 5.3525 5.3525 5.4337 5.4337 7.4371 7.4371 7.5299 7.5299 8.6115 8.6115 9.0768 9.0768 9.1206 9.1206 10.4188 10.4188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3368 0.2999 ( 11884 PWs) bands (ev): -79.6677 -79.6677 -79.6677 -79.6677 -49.6255 -49.6255 -49.6254 -49.6254 -38.8907 -38.8907 -38.8902 -38.8902 -38.7778 -38.7778 -38.7776 -38.7776 -21.2699 -21.2699 -21.2082 -21.2082 -21.0337 -21.0337 -21.0206 -21.0206 -20.5972 -20.5972 -20.5880 -20.5880 -20.3222 -20.3222 -20.2925 -20.2925 -20.1293 -20.1293 -20.0987 -20.0987 -16.7268 -16.7268 -16.7222 -16.7222 -9.8567 -9.8567 -9.8482 -9.8482 -5.1019 -5.1019 -5.0399 -5.0399 -4.8371 -4.8371 -4.7838 -4.7838 -4.2840 -4.2840 -4.1635 -4.1635 -4.1501 -4.1501 -4.0993 -4.0993 -4.0026 -4.0026 -3.9460 -3.9460 -3.9070 -3.9070 -3.8829 -3.8829 -2.8283 -2.8283 -2.7911 -2.7911 -2.3727 -2.3727 -2.2416 -2.2416 -2.2135 -2.2135 -2.1300 -2.1300 -1.9583 -1.9583 -1.7937 -1.7937 -1.7704 -1.7704 -1.6740 -1.6740 -1.4893 -1.4893 -1.4197 -1.4197 -1.3925 -1.3925 -1.3355 -1.3355 -1.2852 -1.2852 -1.2274 -1.2274 -1.2084 -1.2084 -1.1803 -1.1803 -0.7534 -0.7534 -0.6705 -0.6705 -0.6299 -0.6299 -0.6034 -0.6034 -0.5900 -0.5900 -0.4858 -0.4858 1.5642 1.5642 1.6667 1.6667 1.7008 1.7008 1.8555 1.8555 3.8132 3.8132 3.8606 3.8606 4.9794 4.9794 5.0431 5.0431 5.3169 5.3169 5.3975 5.3975 7.7667 7.7667 7.8256 7.8256 8.8638 8.8638 9.0169 9.0169 9.1693 9.1693 10.2341 10.2341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3368-0.6880 ( 11914 PWs) bands (ev): -79.6678 -79.6678 -79.6677 -79.6677 -49.6255 -49.6255 -49.6254 -49.6254 -38.8907 -38.8907 -38.8902 -38.8902 -38.7778 -38.7778 -38.7776 -38.7776 -21.2600 -21.2600 -21.2175 -21.2175 -21.0331 -21.0331 -21.0215 -21.0215 -20.5967 -20.5967 -20.5850 -20.5850 -20.3183 -20.3183 -20.2944 -20.2944 -20.1258 -20.1258 -20.1022 -20.1022 -16.7417 -16.7417 -16.7372 -16.7372 -9.7382 -9.7382 -9.7294 -9.7294 -5.5177 -5.5177 -5.4596 -5.4596 -4.8346 -4.8346 -4.7691 -4.7691 -4.2739 -4.2739 -4.1744 -4.1744 -4.1484 -4.1484 -4.1069 -4.1069 -4.0433 -4.0433 -3.9756 -3.9756 -3.9467 -3.9467 -3.9002 -3.9002 -2.6504 -2.6504 -2.5617 -2.5617 -2.2980 -2.2980 -2.1810 -2.1810 -2.1249 -2.1249 -2.0837 -2.0837 -1.8848 -1.8848 -1.7825 -1.7825 -1.7081 -1.7081 -1.6623 -1.6623 -1.4203 -1.4203 -1.3642 -1.3642 -1.3439 -1.3439 -1.3003 -1.3003 -1.2476 -1.2476 -1.2071 -1.2071 -1.1765 -1.1765 -1.1221 -1.1221 -0.7512 -0.7512 -0.6888 -0.6888 -0.6732 -0.6732 -0.6366 -0.6366 -0.6208 -0.6208 -0.5198 -0.5198 1.4676 1.4676 1.6596 1.6596 1.6898 1.6898 1.7970 1.7970 3.8199 3.8199 3.8563 3.8563 5.0531 5.0531 5.1222 5.1222 5.3984 5.3984 5.4876 5.4876 7.3039 7.3039 7.3580 7.3580 8.9924 8.9924 9.0881 9.0881 9.1726 9.1726 10.0214 10.0214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3368-0.3587 ( 11920 PWs) bands (ev): -79.6677 -79.6677 -79.6677 -79.6677 -49.6255 -49.6255 -49.6255 -49.6255 -38.8907 -38.8907 -38.8903 -38.8903 -38.7778 -38.7778 -38.7777 -38.7777 -21.2701 -21.2701 -21.2076 -21.2076 -21.0352 -21.0352 -21.0189 -21.0189 -20.5950 -20.5950 -20.5859 -20.5859 -20.3213 -20.3213 -20.2911 -20.2911 -20.1303 -20.1303 -20.0975 -20.0975 -16.7471 -16.7471 -16.7430 -16.7430 -9.6725 -9.6725 -9.6647 -9.6647 -5.7262 -5.7262 -5.6759 -5.6759 -4.8393 -4.8393 -4.7866 -4.7866 -4.2795 -4.2795 -4.1704 -4.1704 -4.1553 -4.1553 -4.1171 -4.1171 -4.0536 -4.0536 -3.9838 -3.9838 -3.9424 -3.9424 -3.8678 -3.8678 -2.5947 -2.5947 -2.4907 -2.4907 -2.2435 -2.2435 -2.1460 -2.1460 -2.1140 -2.1140 -1.9628 -1.9628 -1.9331 -1.9331 -1.7736 -1.7736 -1.7036 -1.7036 -1.6677 -1.6677 -1.4074 -1.4074 -1.3289 -1.3289 -1.2964 -1.2964 -1.2598 -1.2598 -1.2030 -1.2030 -1.1917 -1.1917 -1.1280 -1.1280 -1.0003 -1.0003 -0.7847 -0.7847 -0.7324 -0.7324 -0.6942 -0.6942 -0.6329 -0.6329 -0.5965 -0.5965 -0.5657 -0.5657 1.4889 1.4889 1.5796 1.5796 1.6304 1.6304 1.7695 1.7695 3.8131 3.8131 3.8578 3.8578 5.0778 5.0778 5.1551 5.1551 5.4301 5.4301 5.5206 5.5206 7.0181 7.0181 7.1134 7.1134 8.7299 8.7299 9.0362 9.0362 9.1395 9.1395 10.4240 10.4240 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6736-0.0588 ( 11907 PWs) bands (ev): -79.6677 -79.6677 -79.6677 -79.6677 -49.6255 -49.6255 -49.6254 -49.6254 -38.8908 -38.8908 -38.8903 -38.8903 -38.7779 -38.7779 -38.7777 -38.7777 -21.2505 -21.2505 -21.1773 -21.1773 -21.0526 -21.0526 -21.0380 -21.0380 -20.5947 -20.5947 -20.5915 -20.5915 -20.3224 -20.3224 -20.2958 -20.2958 -20.1356 -20.1356 -20.0954 -20.0954 -16.7419 -16.7419 -16.7398 -16.7398 -9.6979 -9.6979 -9.6853 -9.6853 -5.6915 -5.6915 -5.6436 -5.6436 -4.9242 -4.9242 -4.8102 -4.8102 -4.3275 -4.3275 -4.2088 -4.2088 -4.1538 -4.1538 -4.0305 -4.0305 -4.0103 -4.0103 -3.9499 -3.9499 -3.9041 -3.9041 -3.7635 -3.7635 -2.6162 -2.6162 -2.5200 -2.5200 -2.2343 -2.2343 -2.2003 -2.2003 -2.1324 -2.1324 -2.0448 -2.0448 -1.8411 -1.8411 -1.7083 -1.7083 -1.6535 -1.6535 -1.6089 -1.6089 -1.4721 -1.4721 -1.4116 -1.4116 -1.3559 -1.3559 -1.2657 -1.2657 -1.2487 -1.2487 -1.1701 -1.1701 -1.0636 -1.0636 -1.0494 -1.0494 -0.7898 -0.7898 -0.7322 -0.7322 -0.6714 -0.6714 -0.6491 -0.6491 -0.6111 -0.6111 -0.5806 -0.5806 1.4449 1.4449 1.5222 1.5222 1.5813 1.5813 1.8484 1.8484 3.8331 3.8331 3.8471 3.8471 5.0636 5.0636 5.1929 5.1929 5.4140 5.4140 5.5315 5.5315 6.9784 6.9784 7.1434 7.1434 8.9165 8.9165 9.1241 9.1241 9.4536 9.4536 10.6936 10.6936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6736 0.2706 ( 11894 PWs) bands (ev): -79.6677 -79.6677 -79.6677 -79.6677 -49.6255 -49.6255 -49.6254 -49.6254 -38.8907 -38.8907 -38.8903 -38.8903 -38.7779 -38.7779 -38.7777 -38.7777 -21.2436 -21.2436 -21.1843 -21.1843 -21.0512 -21.0512 -21.0396 -21.0396 -20.5986 -20.5986 -20.5903 -20.5903 -20.3213 -20.3213 -20.2980 -20.2980 -20.1321 -20.1321 -20.0990 -20.0990 -16.7287 -16.7287 -16.7258 -16.7258 -9.8339 -9.8339 -9.8210 -9.8210 -5.2225 -5.2225 -5.1773 -5.1773 -4.9088 -4.9088 -4.8017 -4.8017 -4.2799 -4.2799 -4.1957 -4.1957 -4.1255 -4.1255 -4.0276 -4.0276 -3.9942 -3.9942 -3.9568 -3.9568 -3.8865 -3.8865 -3.7818 -3.7818 -2.7612 -2.7612 -2.7152 -2.7152 -2.3731 -2.3731 -2.3326 -2.3326 -2.2441 -2.2441 -2.1925 -2.1925 -1.8349 -1.8349 -1.7885 -1.7885 -1.6829 -1.6829 -1.6679 -1.6679 -1.5407 -1.5407 -1.4179 -1.4179 -1.3952 -1.3952 -1.3385 -1.3385 -1.2999 -1.2999 -1.2356 -1.2356 -1.1827 -1.1827 -1.0702 -1.0702 -0.7614 -0.7614 -0.7098 -0.7098 -0.6659 -0.6659 -0.5946 -0.5946 -0.5586 -0.5586 -0.5171 -0.5171 1.5042 1.5042 1.6533 1.6533 1.6668 1.6668 1.8875 1.8875 3.8187 3.8187 3.8499 3.8499 4.9797 4.9797 5.1208 5.1208 5.3371 5.3371 5.4513 5.4513 7.5377 7.5377 7.6771 7.6771 8.8945 8.8945 9.1198 9.1198 9.6406 9.6406 10.4727 10.4727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6736-0.7174 ( 11927 PWs) bands (ev): -79.6678 -79.6678 -79.6677 -79.6677 -49.6255 -49.6255 -49.6255 -49.6255 -38.8907 -38.8907 -38.8904 -38.8904 -38.7779 -38.7779 -38.7778 -38.7778 -21.2347 -21.2347 -21.1931 -21.1931 -21.0505 -21.0505 -21.0405 -21.0405 -20.6000 -20.6000 -20.5890 -20.5890 -20.3187 -20.3187 -20.3003 -20.3003 -20.1284 -20.1284 -20.1027 -20.1027 -16.7277 -16.7277 -16.7249 -16.7249 -9.8546 -9.8546 -9.8413 -9.8413 -5.1174 -5.1174 -5.0776 -5.0776 -4.8781 -4.8781 -4.8136 -4.8136 -4.2144 -4.2144 -4.1925 -4.1925 -4.0857 -4.0857 -4.0550 -4.0550 -4.0103 -4.0103 -3.9593 -3.9593 -3.8914 -3.8914 -3.8080 -3.8080 -2.8091 -2.8091 -2.7796 -2.7796 -2.4306 -2.4306 -2.3999 -2.3999 -2.3312 -2.3312 -2.2726 -2.2726 -1.8486 -1.8486 -1.8212 -1.8212 -1.6579 -1.6579 -1.5843 -1.5843 -1.5427 -1.5427 -1.4879 -1.4879 -1.3829 -1.3829 -1.3711 -1.3711 -1.2611 -1.2611 -1.1801 -1.1801 -1.1768 -1.1768 -1.1062 -1.1062 -0.7592 -0.7592 -0.7129 -0.7129 -0.6587 -0.6587 -0.5888 -0.5888 -0.5423 -0.5423 -0.4914 -0.4914 1.4749 1.4749 1.7207 1.7207 1.7444 1.7444 1.8860 1.8860 3.8165 3.8165 3.8356 3.8356 4.9680 4.9680 5.1117 5.1117 5.3233 5.3233 5.4424 5.4424 7.6970 7.6970 7.8033 7.8033 8.9202 8.9202 9.0559 9.0559 9.6253 9.6253 10.4859 10.4859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6736-0.3881 ( 11915 PWs) bands (ev): -79.6677 -79.6677 -79.6677 -79.6677 -49.6255 -49.6255 -49.6255 -49.6255 -38.8907 -38.8907 -38.8903 -38.8903 -38.7779 -38.7779 -38.7777 -38.7777 -21.2438 -21.2438 -21.1839 -21.1839 -21.0521 -21.0521 -21.0387 -21.0387 -20.5972 -20.5972 -20.5892 -20.5892 -20.3204 -20.3204 -20.2975 -20.2975 -20.1328 -20.1328 -20.0982 -20.0982 -16.7410 -16.7410 -16.7389 -16.7389 -9.7210 -9.7210 -9.7078 -9.7078 -5.6101 -5.6101 -5.5672 -5.5672 -4.8967 -4.8967 -4.8196 -4.8196 -4.2537 -4.2537 -4.2001 -4.2001 -4.1287 -4.1287 -4.0466 -4.0466 -4.0093 -4.0093 -3.9666 -3.9666 -3.9202 -3.9202 -3.7908 -3.7908 -2.6381 -2.6381 -2.5669 -2.5669 -2.2867 -2.2867 -2.2514 -2.2514 -2.1958 -2.1958 -2.1005 -2.1005 -1.8435 -1.8435 -1.7634 -1.7634 -1.6781 -1.6781 -1.6099 -1.6099 -1.4490 -1.4490 -1.3860 -1.3860 -1.3629 -1.3629 -1.2937 -1.2937 -1.1733 -1.1733 -1.1557 -1.1557 -1.1011 -1.1011 -1.0761 -1.0761 -0.7694 -0.7694 -0.7504 -0.7504 -0.6600 -0.6600 -0.6393 -0.6393 -0.5932 -0.5932 -0.5599 -0.5599 1.4450 1.4450 1.6064 1.6064 1.6214 1.6214 1.8361 1.8361 3.8183 3.8183 3.8491 3.8491 5.0511 5.0511 5.1866 5.1866 5.3995 5.3995 5.5252 5.5252 7.0999 7.0999 7.2399 7.2399 8.9489 8.9489 9.0536 9.0536 9.4685 9.4685 10.7676 10.7676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 11871 PWs) bands (ev): -79.6677 -79.6677 -79.6677 -79.6677 -49.6254 -49.6254 -49.6254 -49.6254 -38.8905 -38.8905 -38.8903 -38.8903 -38.7777 -38.7777 -38.7776 -38.7776 -21.2750 -21.2750 -21.2358 -21.2358 -21.0194 -21.0194 -21.0099 -21.0099 -20.5924 -20.5924 -20.5903 -20.5903 -20.3183 -20.3183 -20.2990 -20.2990 -20.1200 -20.1200 -20.1016 -20.1016 -16.7244 -16.7244 -16.7222 -16.7222 -9.8523 -9.8523 -9.8521 -9.8521 -5.1047 -5.1047 -5.0702 -5.0702 -4.7828 -4.7828 -4.7444 -4.7444 -4.3307 -4.3307 -4.2424 -4.2424 -4.1732 -4.1732 -4.1211 -4.1211 -4.0062 -4.0062 -3.9645 -3.9645 -3.8799 -3.8799 -3.8551 -3.8551 -2.8166 -2.8166 -2.7788 -2.7788 -2.2770 -2.2770 -2.2076 -2.2076 -2.1111 -2.1111 -2.0439 -2.0439 -2.0262 -2.0262 -1.8864 -1.8864 -1.8014 -1.8014 -1.7678 -1.7678 -1.4563 -1.4563 -1.3913 -1.3913 -1.3774 -1.3774 -1.3335 -1.3335 -1.3072 -1.3072 -1.2597 -1.2597 -1.1670 -1.1670 -1.1076 -1.1076 -0.7647 -0.7647 -0.7023 -0.7023 -0.6591 -0.6591 -0.6447 -0.6447 -0.5177 -0.5177 -0.5025 -0.5025 1.5474 1.5474 1.5545 1.5545 1.8170 1.8170 1.8362 1.8362 3.8296 3.8296 3.8462 3.8462 4.9762 4.9762 4.9910 4.9910 5.3461 5.3461 5.3652 5.3652 7.7671 7.7671 7.8134 7.8134 8.6428 8.6428 9.0957 9.0957 9.1616 9.1616 9.5239 9.5239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.3293 ( 11890 PWs) bands (ev): -79.6677 -79.6677 -79.6677 -79.6677 -49.6255 -49.6255 -49.6254 -49.6254 -38.8905 -38.8905 -38.8903 -38.8903 -38.7777 -38.7777 -38.7777 -38.7777 -21.2709 -21.2709 -21.2393 -21.2393 -21.0179 -21.0179 -21.0101 -21.0101 -20.5928 -20.5928 -20.5883 -20.5883 -20.3166 -20.3166 -20.3003 -20.3003 -20.1181 -20.1181 -20.1029 -20.1029 -16.7365 -16.7365 -16.7341 -16.7341 -9.7594 -9.7594 -9.7581 -9.7581 -5.4271 -5.4271 -5.3934 -5.3934 -4.7836 -4.7836 -4.7500 -4.7500 -4.3386 -4.3386 -4.2746 -4.2746 -4.2173 -4.2173 -4.1718 -4.1718 -4.0193 -4.0193 -3.9703 -3.9703 -3.8683 -3.8683 -3.8220 -3.8220 -2.6335 -2.6335 -2.5643 -2.5643 -2.2281 -2.2281 -2.1741 -2.1741 -2.0768 -2.0768 -2.0288 -2.0288 -1.9409 -1.9409 -1.8283 -1.8283 -1.7144 -1.7144 -1.6739 -1.6739 -1.4750 -1.4750 -1.4221 -1.4221 -1.3632 -1.3632 -1.3251 -1.3251 -1.3019 -1.3019 -1.2586 -1.2586 -1.1229 -1.1229 -1.0443 -1.0443 -0.7577 -0.7577 -0.7126 -0.7126 -0.6928 -0.6928 -0.6726 -0.6726 -0.5577 -0.5577 -0.5292 -0.5292 1.5238 1.5238 1.5499 1.5499 1.7527 1.7527 1.7857 1.7857 3.8288 3.8288 3.8610 3.8610 5.0312 5.0312 5.0548 5.0548 5.4203 5.4203 5.4382 5.4382 7.4092 7.4092 7.4364 7.4364 8.7791 8.7791 9.0877 9.0877 9.1896 9.1896 9.7291 9.7291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.6586 ( 11896 PWs) bands (ev): -79.6677 -79.6677 -79.6677 -79.6677 -49.6255 -49.6255 -49.6254 -49.6254 -38.8905 -38.8905 -38.8903 -38.8903 -38.7778 -38.7778 -38.7777 -38.7777 -21.2654 -21.2654 -21.2442 -21.2442 -21.0162 -21.0162 -21.0107 -21.0107 -20.5925 -20.5925 -20.5869 -20.5869 -20.3145 -20.3145 -20.3020 -20.3020 -20.1157 -20.1157 -20.1046 -20.1046 -16.7484 -16.7484 -16.7460 -16.7460 -9.6585 -9.6585 -9.6581 -9.6581 -5.7187 -5.7187 -5.6890 -5.6890 -4.7810 -4.7810 -4.7591 -4.7591 -4.3459 -4.3459 -4.3068 -4.3068 -4.2517 -4.2517 -4.2144 -4.2144 -3.9996 -3.9996 -3.9550 -3.9550 -3.8360 -3.8360 -3.7959 -3.7959 -2.5592 -2.5592 -2.5042 -2.5042 -2.1787 -2.1787 -2.1204 -2.1204 -2.0720 -2.0720 -1.9832 -1.9832 -1.8563 -1.8563 -1.8006 -1.8006 -1.6193 -1.6193 -1.6000 -1.6000 -1.4711 -1.4711 -1.4141 -1.4141 -1.3710 -1.3710 -1.3137 -1.3137 -1.2857 -1.2857 -1.2691 -1.2691 -0.9914 -0.9914 -0.9646 -0.9646 -0.7678 -0.7678 -0.7274 -0.7274 -0.6983 -0.6983 -0.6849 -0.6849 -0.6051 -0.6051 -0.5671 -0.5671 1.4731 1.4731 1.5280 1.5280 1.7216 1.7216 1.7479 1.7479 3.8414 3.8414 3.8610 3.8610 5.0913 5.0913 5.0964 5.0964 5.4958 5.4958 5.5019 5.5019 7.0887 7.0887 7.0992 7.0992 8.9361 8.9361 9.0635 9.0635 9.3844 9.3844 9.9152 9.9152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3368-0.0294 ( 11890 PWs) bands (ev): -79.6677 -79.6677 -79.6677 -79.6677 -49.6255 -49.6255 -49.6254 -49.6254 -38.8905 -38.8905 -38.8903 -38.8903 -38.7778 -38.7778 -38.7777 -38.7777 -21.2596 -21.2596 -21.2214 -21.2214 -21.0307 -21.0307 -21.0222 -21.0222 -20.5938 -20.5938 -20.5892 -20.5892 -20.3165 -20.3165 -20.2979 -20.2979 -20.1232 -20.1232 -20.1042 -20.1042 -16.7312 -16.7312 -16.7289 -16.7289 -9.7951 -9.7951 -9.7914 -9.7914 -5.3391 -5.3391 -5.3105 -5.3105 -4.7935 -4.7935 -4.7722 -4.7722 -4.2747 -4.2747 -4.2377 -4.2377 -4.1767 -4.1767 -4.1177 -4.1177 -4.0433 -4.0433 -3.9964 -3.9964 -3.9141 -3.9141 -3.8704 -3.8704 -2.6634 -2.6634 -2.6184 -2.6184 -2.2638 -2.2638 -2.1935 -2.1935 -2.0892 -2.0892 -2.0160 -2.0160 -1.9171 -1.9171 -1.8095 -1.8095 -1.7109 -1.7109 -1.6727 -1.6727 -1.4517 -1.4517 -1.4052 -1.4052 -1.3565 -1.3565 -1.3099 -1.3099 -1.2795 -1.2795 -1.2639 -1.2639 -1.2288 -1.2288 -1.1762 -1.1762 -0.7663 -0.7663 -0.7167 -0.7167 -0.6561 -0.6561 -0.6296 -0.6296 -0.5616 -0.5616 -0.5428 -0.5428 1.5103 1.5103 1.5390 1.5390 1.7519 1.7519 1.8237 1.8237 3.8337 3.8337 3.8495 3.8495 5.0277 5.0277 5.0634 5.0634 5.3779 5.3779 5.4198 5.4198 7.4643 7.4643 7.5104 7.5104 8.8556 8.8556 9.0266 9.0266 9.1669 9.1669 9.8153 9.8153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3368 0.2999 ( 11878 PWs) bands (ev): -79.6677 -79.6677 -79.6677 -79.6677 -49.6255 -49.6255 -49.6254 -49.6254 -38.8905 -38.8905 -38.8903 -38.8903 -38.7777 -38.7777 -38.7777 -38.7777 -21.2559 -21.2559 -21.2253 -21.2253 -21.0288 -21.0288 -21.0225 -21.0225 -20.5959 -20.5959 -20.5892 -20.5892 -20.3165 -20.3165 -20.2994 -20.2994 -20.1210 -20.1210 -20.1057 -20.1057 -16.7258 -16.7258 -16.7230 -16.7230 -9.8547 -9.8547 -9.8504 -9.8504 -5.0932 -5.0932 -5.0609 -5.0609 -4.7961 -4.7961 -4.7692 -4.7692 -4.2802 -4.2802 -4.2442 -4.2442 -4.1629 -4.1629 -4.1080 -4.1080 -4.0419 -4.0419 -3.9854 -3.9854 -3.8653 -3.8653 -3.8302 -3.8302 -2.8163 -2.8163 -2.7881 -2.7881 -2.3670 -2.3670 -2.3044 -2.3044 -2.1461 -2.1461 -2.0829 -2.0829 -1.9132 -1.9132 -1.8062 -1.8062 -1.6587 -1.6587 -1.6290 -1.6290 -1.5376 -1.5376 -1.4447 -1.4447 -1.3921 -1.3921 -1.3620 -1.3620 -1.3161 -1.3161 -1.2791 -1.2791 -1.2328 -1.2328 -1.1740 -1.1740 -0.7477 -0.7477 -0.7082 -0.7082 -0.6426 -0.6426 -0.6197 -0.6197 -0.5474 -0.5474 -0.5029 -0.5029 1.5627 1.5627 1.6192 1.6192 1.7647 1.7647 1.8384 1.8384 3.8278 3.8278 3.8578 3.8578 4.9909 4.9909 5.0243 5.0243 5.3423 5.3423 5.3848 5.3848 7.7867 7.7867 7.8157 7.8157 8.8847 8.8847 8.9862 8.9862 9.3709 9.3709 9.9475 9.9475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3368-0.6880 ( 11900 PWs) bands (ev): -79.6677 -79.6677 -79.6677 -79.6677 -49.6255 -49.6255 -49.6254 -49.6254 -38.8905 -38.8905 -38.8903 -38.8903 -38.7778 -38.7778 -38.7777 -38.7777 -21.2508 -21.2508 -21.2297 -21.2297 -21.0279 -21.0279 -21.0225 -21.0225 -20.5948 -20.5948 -20.5879 -20.5879 -20.3142 -20.3142 -20.3007 -20.3007 -20.1190 -20.1190 -20.1072 -20.1072 -16.7406 -16.7406 -16.7381 -16.7381 -9.7360 -9.7360 -9.7316 -9.7316 -5.5069 -5.5069 -5.4767 -5.4767 -4.7990 -4.7990 -4.7654 -4.7654 -4.3175 -4.3175 -4.2907 -4.2907 -4.1700 -4.1700 -4.1263 -4.1263 -4.0372 -4.0372 -3.9909 -3.9909 -3.8367 -3.8367 -3.7983 -3.7983 -2.6522 -2.6522 -2.5945 -2.5945 -2.2865 -2.2865 -2.2303 -2.2303 -2.1484 -2.1484 -2.0805 -2.0805 -1.8678 -1.8678 -1.7907 -1.7907 -1.6132 -1.6132 -1.5556 -1.5556 -1.4834 -1.4834 -1.3949 -1.3949 -1.3726 -1.3726 -1.3241 -1.3241 -1.2859 -1.2859 -1.2402 -1.2402 -1.0988 -1.0988 -1.0881 -1.0881 -0.7555 -0.7555 -0.7106 -0.7106 -0.6842 -0.6842 -0.6532 -0.6532 -0.5941 -0.5941 -0.5452 -0.5452 1.4994 1.4994 1.5948 1.5948 1.7304 1.7304 1.7860 1.7860 3.8328 3.8328 3.8510 3.8510 5.0647 5.0647 5.0995 5.0995 5.4262 5.4262 5.4711 5.4711 7.3163 7.3163 7.3441 7.3441 8.9414 8.9414 9.0146 9.0146 9.4629 9.4629 10.0327 10.0327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3368-0.3587 ( 11910 PWs) bands (ev): -79.6677 -79.6677 -79.6677 -79.6677 -49.6255 -49.6255 -49.6255 -49.6255 -38.8905 -38.8905 -38.8904 -38.8904 -38.7778 -38.7778 -38.7777 -38.7777 -21.2557 -21.2557 -21.2247 -21.2247 -21.0300 -21.0300 -21.0220 -21.0220 -20.5929 -20.5929 -20.5876 -20.5876 -20.3145 -20.3145 -20.2988 -20.2988 -20.1216 -20.1216 -20.1052 -20.1052 -16.7460 -16.7460 -16.7439 -16.7439 -9.6707 -9.6707 -9.6666 -9.6666 -5.7163 -5.7163 -5.6904 -5.6904 -4.7955 -4.7955 -4.7681 -4.7681 -4.3046 -4.3046 -4.2825 -4.2825 -4.1660 -4.1660 -4.1209 -4.1209 -4.0611 -4.0611 -4.0049 -4.0049 -3.8887 -3.8887 -3.8269 -3.8269 -2.5787 -2.5787 -2.5211 -2.5211 -2.2282 -2.2282 -2.1557 -2.1557 -2.0831 -2.0831 -1.9772 -1.9772 -1.8385 -1.8385 -1.7559 -1.7559 -1.6412 -1.6412 -1.6063 -1.6063 -1.4285 -1.4285 -1.3906 -1.3906 -1.3178 -1.3178 -1.2727 -1.2727 -1.2632 -1.2632 -1.2404 -1.2404 -1.0834 -1.0834 -1.0142 -1.0142 -0.7693 -0.7693 -0.7408 -0.7408 -0.6910 -0.6910 -0.6576 -0.6576 -0.5980 -0.5980 -0.5825 -0.5825 1.4895 1.4895 1.5405 1.5405 1.6854 1.6854 1.7499 1.7499 3.8259 3.8259 3.8556 3.8556 5.0923 5.0923 5.1334 5.1334 5.4567 5.4567 5.5047 5.5047 7.0419 7.0419 7.0888 7.0888 8.9783 8.9783 9.0179 9.0179 9.1497 9.1497 9.8865 9.8865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6736-0.0588 ( 11904 PWs) bands (ev): -79.6677 -79.6677 -79.6677 -79.6677 -49.6255 -49.6255 -49.6254 -49.6254 -38.8906 -38.8906 -38.8904 -38.8904 -38.7779 -38.7779 -38.7777 -38.7777 -21.2335 -21.2335 -21.1972 -21.1972 -21.0483 -21.0483 -21.0412 -21.0412 -20.5941 -20.5941 -20.5910 -20.5910 -20.3160 -20.3160 -20.3019 -20.3019 -20.1253 -20.1253 -20.1052 -20.1052 -16.7416 -16.7416 -16.7403 -16.7403 -9.6947 -9.6947 -9.6884 -9.6884 -5.6818 -5.6818 -5.6578 -5.6578 -4.8575 -4.8575 -4.7921 -4.7921 -4.2785 -4.2785 -4.2426 -4.2426 -4.1951 -4.1951 -4.1268 -4.1268 -3.9869 -3.9869 -3.9524 -3.9524 -3.8959 -3.8959 -3.8195 -3.8195 -2.6100 -2.6100 -2.5538 -2.5538 -2.2461 -2.2461 -2.1712 -2.1712 -2.0877 -2.0877 -2.0410 -2.0410 -1.8146 -1.8146 -1.7178 -1.7178 -1.5809 -1.5809 -1.5419 -1.5419 -1.4589 -1.4589 -1.3916 -1.3916 -1.3671 -1.3671 -1.3139 -1.3139 -1.2042 -1.2042 -1.1750 -1.1750 -1.1129 -1.1129 -1.0964 -1.0964 -0.7917 -0.7917 -0.7616 -0.7616 -0.6758 -0.6758 -0.6366 -0.6366 -0.6180 -0.6180 -0.5983 -0.5983 1.4677 1.4677 1.5060 1.5060 1.6501 1.6501 1.7822 1.7822 3.8386 3.8386 3.8464 3.8464 5.0974 5.0974 5.1624 5.1624 5.4408 5.4408 5.4992 5.4992 7.0206 7.0206 7.1029 7.1029 8.8718 8.8718 8.9558 8.9558 9.7802 9.7802 10.4094 10.4094 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6736 0.2706 ( 11923 PWs) bands (ev): -79.6677 -79.6677 -79.6677 -79.6677 -49.6255 -49.6255 -49.6255 -49.6255 -38.8907 -38.8907 -38.8904 -38.8904 -38.7779 -38.7779 -38.7778 -38.7778 -21.2303 -21.2303 -21.2011 -21.2011 -21.0467 -21.0467 -21.0412 -21.0412 -20.5971 -20.5971 -20.5916 -20.5916 -20.3168 -20.3168 -20.3034 -20.3034 -20.1233 -20.1233 -20.1067 -20.1067 -16.7283 -16.7283 -16.7264 -16.7264 -9.8306 -9.8306 -9.8241 -9.8241 -5.2161 -5.2161 -5.1921 -5.1921 -4.8510 -4.8510 -4.7915 -4.7915 -4.2647 -4.2647 -4.2344 -4.2344 -4.1968 -4.1968 -4.1099 -4.1099 -3.9559 -3.9559 -3.9113 -3.9113 -3.8464 -3.8464 -3.7870 -3.7870 -2.7765 -2.7765 -2.7345 -2.7345 -2.4308 -2.4308 -2.3714 -2.3714 -2.2269 -2.2269 -2.1674 -2.1674 -1.8501 -1.8501 -1.8151 -1.8151 -1.6301 -1.6301 -1.5678 -1.5678 -1.5180 -1.5180 -1.4597 -1.4597 -1.3565 -1.3565 -1.3166 -1.3166 -1.2876 -1.2876 -1.2422 -1.2422 -1.1716 -1.1716 -1.0998 -1.0998 -0.7737 -0.7737 -0.7511 -0.7511 -0.6427 -0.6427 -0.5864 -0.5864 -0.5655 -0.5655 -0.5379 -0.5379 1.5529 1.5529 1.6314 1.6314 1.7092 1.7092 1.8256 1.8256 3.8224 3.8224 3.8457 3.8457 5.0156 5.0156 5.0865 5.0865 5.3619 5.3619 5.4196 5.4196 7.5763 7.5763 7.6456 7.6456 8.8494 8.8494 8.9434 8.9434 9.9215 9.9215 10.3669 10.3669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6736-0.7174 ( 11925 PWs) bands (ev): -79.6677 -79.6677 -79.6677 -79.6677 -49.6255 -49.6255 -49.6255 -49.6255 -38.8907 -38.8907 -38.8904 -38.8904 -38.7778 -38.7778 -38.7778 -38.7778 -21.2260 -21.2260 -21.2055 -21.2055 -21.0456 -21.0456 -21.0411 -21.0411 -20.5978 -20.5978 -20.5918 -20.5918 -20.3155 -20.3155 -20.3053 -20.3053 -20.1212 -20.1212 -20.1083 -20.1083 -16.7272 -16.7272 -16.7256 -16.7256 -9.8511 -9.8511 -9.8445 -9.8445 -5.1153 -5.1153 -5.0932 -5.0932 -4.8326 -4.8326 -4.8002 -4.8002 -4.2787 -4.2787 -4.2488 -4.2488 -4.1527 -4.1527 -4.0820 -4.0820 -3.9448 -3.9448 -3.9068 -3.9068 -3.8038 -3.8038 -3.7699 -3.7699 -2.8375 -2.8375 -2.8041 -2.8041 -2.4972 -2.4972 -2.4582 -2.4582 -2.3293 -2.3293 -2.3143 -2.3143 -1.8554 -1.8554 -1.8213 -1.8213 -1.6578 -1.6578 -1.6354 -1.6354 -1.4943 -1.4943 -1.4305 -1.4305 -1.3348 -1.3348 -1.2990 -1.2990 -1.2378 -1.2378 -1.1916 -1.1916 -1.1467 -1.1467 -1.1036 -1.1036 -0.7789 -0.7789 -0.7517 -0.7517 -0.6299 -0.6299 -0.5749 -0.5749 -0.5535 -0.5535 -0.5245 -0.5245 1.5542 1.5542 1.6913 1.6913 1.7543 1.7543 1.8333 1.8333 3.8180 3.8180 3.8285 3.8285 5.0028 5.0028 5.0751 5.0751 5.3498 5.3498 5.4081 5.4081 7.7261 7.7261 7.7793 7.7793 8.8616 8.8616 8.9244 8.9244 9.8597 9.8597 10.2940 10.2940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6736-0.3881 ( 11915 PWs) bands (ev): -79.6677 -79.6677 -79.6677 -79.6677 -49.6255 -49.6255 -49.6255 -49.6255 -38.8906 -38.8906 -38.8904 -38.8904 -38.7779 -38.7779 -38.7777 -38.7777 -21.2302 -21.2302 -21.2006 -21.2006 -21.0474 -21.0474 -21.0409 -21.0409 -20.5951 -20.5951 -20.5908 -20.5908 -20.3151 -20.3151 -20.3034 -20.3034 -20.1236 -20.1236 -20.1064 -20.1064 -16.7406 -16.7406 -16.7395 -16.7395 -9.7177 -9.7177 -9.7110 -9.7110 -5.6033 -5.6033 -5.5801 -5.5801 -4.8416 -4.8416 -4.7990 -4.7990 -4.2795 -4.2795 -4.2402 -4.2402 -4.1889 -4.1889 -4.0996 -4.0996 -3.9726 -3.9726 -3.9335 -3.9335 -3.8712 -3.8712 -3.7952 -3.7952 -2.6720 -2.6720 -2.6251 -2.6251 -2.3016 -2.3016 -2.2520 -2.2520 -2.1759 -2.1759 -2.1304 -2.1304 -1.8407 -1.8407 -1.7846 -1.7846 -1.5784 -1.5784 -1.5232 -1.5232 -1.4617 -1.4617 -1.3888 -1.3888 -1.3333 -1.3333 -1.2724 -1.2724 -1.1899 -1.1899 -1.1710 -1.1710 -1.1057 -1.1057 -1.0676 -1.0676 -0.7877 -0.7877 -0.7728 -0.7728 -0.6626 -0.6626 -0.6273 -0.6273 -0.5997 -0.5997 -0.5821 -0.5821 1.5069 1.5069 1.5876 1.5876 1.6550 1.6550 1.7660 1.7660 3.8212 3.8212 3.8456 3.8456 5.0854 5.0854 5.1538 5.1538 5.4265 5.4265 5.4909 5.4909 7.1359 7.1359 7.2059 7.2059 8.8856 8.8856 8.9334 8.9334 9.7620 9.7620 10.3873 10.3873 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.3114 ev ! total energy = -954.32633091 Ry Harris-Foulkes estimate = -954.32633091 Ry estimated scf accuracy < 9.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -684.45821582 Ry hartree contribution = 387.55692652 Ry xc contribution = -208.10200705 Ry ewald contribution = -449.32303456 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file ReNClF5.save init_run : 4.34s CPU 4.51s WALL ( 1 calls) electrons : 157.58s CPU 159.28s WALL ( 1 calls) Called by init_run: wfcinit : 3.66s CPU 3.75s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 136.29s CPU 137.69s WALL ( 12 calls) sum_band : 19.71s CPU 19.97s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.06s CPU 0.06s WALL ( 13 calls) newd : 1.48s CPU 1.53s WALL ( 13 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.24s WALL ( 550 calls) cegterg : 133.22s CPU 134.51s WALL ( 264 calls) Called by sum_band: sum_band:bec : 1.74s CPU 1.76s WALL ( 264 calls) addusdens : 1.12s CPU 1.13s WALL ( 12 calls) Called by *egterg: h_psi : 83.61s CPU 84.86s WALL ( 951 calls) s_psi : 8.04s CPU 8.11s WALL ( 951 calls) g_psi : 0.13s CPU 0.13s WALL ( 665 calls) cdiaghg : 27.99s CPU 28.03s WALL ( 929 calls) cegterg:over : 6.51s CPU 6.55s WALL ( 665 calls) cegterg:upda : 3.90s CPU 3.95s WALL ( 665 calls) cegterg:last : 1.90s CPU 1.88s WALL ( 264 calls) cdiaghg:chol : 1.30s CPU 1.34s WALL ( 929 calls) cdiaghg:inve : 1.01s CPU 1.04s WALL ( 929 calls) cdiaghg:para : 2.08s CPU 2.02s WALL ( 1858 calls) Called by h_psi: h_psi:vloc : 69.66s CPU 71.01s WALL ( 951 calls) h_psi:vnl : 13.68s CPU 13.60s WALL ( 951 calls) add_vuspsi : 6.58s CPU 6.62s WALL ( 951 calls) General routines calbec : 9.76s CPU 9.66s WALL ( 1215 calls) fft : 0.16s CPU 0.16s WALL ( 387 calls) ffts : 0.03s CPU 0.03s WALL ( 100 calls) fftw : 80.55s CPU 81.85s WALL ( 482552 calls) interpolate : 0.07s CPU 0.08s WALL ( 100 calls) Parallel routines fft_scatter : 49.70s CPU 50.87s WALL ( 483039 calls) PWSCF : 2m51.87s CPU 2m58.03s WALL This run was terminated on: 8:58:24 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=