Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:43: 0 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 94 41 11 5242 1483 229 Max 95 42 12 5251 1510 236 Sum 6837 2969 857 377827 107639 16769 bravais-lattice index = 14 lattice parameter (alat) = 14.4394 a.u. unit-cell volume = 1758.2733 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 14.439424 celldm(2)= 1.000000 celldm(3)= 0.772149 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.654141 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.654141 0.756373 0.000000 ) a(3) = ( 0.000000 0.000000 0.772149 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.864840 -0.000000 ) b(2) = ( 0.000000 1.322100 -0.000000 ) b(3) = ( 0.000000 0.000000 1.295087 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) Pd 18.00 106.42000 Pd( 1.00) P 5.00 30.97380 P( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3860744 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3860744 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3237718), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6475436), wk = 0.0156250 k( 4) = ( 0.0000000 0.3305249 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.3305249 0.3237718), wk = 0.0625000 k( 6) = ( 0.0000000 0.3305249 -0.6475436), wk = 0.0312500 k( 7) = ( 0.0000000 -0.6610499 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.6610499 0.3237718), wk = 0.0312500 k( 9) = ( 0.0000000 -0.6610499 -0.6475436), wk = 0.0156250 k( 10) = ( 0.2500000 0.2162099 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.2162099 0.3237718), wk = 0.0625000 k( 12) = ( 0.2500000 0.2162099 -0.6475436), wk = 0.0312500 k( 13) = ( 0.2500000 0.5467349 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.5467349 0.3237718), wk = 0.0625000 k( 15) = ( 0.2500000 0.5467349 -0.6475436), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4448399 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4448399 0.3237718), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4448399 -0.6475436), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1143150 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1143150 0.3237718), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1143150 -0.6475436), wk = 0.0312500 k( 22) = ( -0.5000000 -0.4324198 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.4324198 0.3237718), wk = 0.0312500 k( 24) = ( -0.5000000 -0.4324198 -0.6475436), wk = 0.0156250 k( 25) = ( -0.5000000 -0.1018949 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 -0.1018949 0.3237718), wk = 0.0625000 k( 27) = ( -0.5000000 -0.1018949 -0.6475436), wk = 0.0312500 k( 28) = ( -0.5000000 -1.0934697 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -1.0934697 0.3237718), wk = 0.0312500 k( 30) = ( -0.5000000 -1.0934697 -0.6475436), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 377827 G-vectors FFT dimensions: ( 108, 108, 90) Smooth grid: 107639 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 386, 110) NL pseudopotentials 1.00 Mb ( 193, 340) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.04 Mb ( 5251) G-vector shells 0.02 Mb ( 2653) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.59 Mb ( 386, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 1.14 Mb ( 340, 2, 110) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 91.92327, renormalised to 92.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 11.6 secs per-process dynamical memory: 86.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 35.8 secs total energy = -809.68603810 Ry Harris-Foulkes estimate = -810.64507941 Ry estimated scf accuracy < 1.19988214 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 6.3 total cpu time spent up to now is 69.6 secs total energy = -805.98256014 Ry Harris-Foulkes estimate = -812.56720643 Ry estimated scf accuracy < 36.16758992 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 4.3 total cpu time spent up to now is 100.0 secs total energy = -810.38676336 Ry Harris-Foulkes estimate = -810.48793489 Ry estimated scf accuracy < 0.59217356 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-04, avg # of iterations = 2.0 total cpu time spent up to now is 119.1 secs total energy = -810.37895641 Ry Harris-Foulkes estimate = -810.41374421 Ry estimated scf accuracy < 0.24063181 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 1.0 total cpu time spent up to now is 135.3 secs total energy = -810.36102817 Ry Harris-Foulkes estimate = -810.38520924 Ry estimated scf accuracy < 0.11028832 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 3.0 total cpu time spent up to now is 154.9 secs total energy = -810.36545396 Ry Harris-Foulkes estimate = -810.36938718 Ry estimated scf accuracy < 0.01150508 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 5.2 total cpu time spent up to now is 181.1 secs total energy = -810.36768907 Ry Harris-Foulkes estimate = -810.36774542 Ry estimated scf accuracy < 0.00015477 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 3.1 total cpu time spent up to now is 203.1 secs total energy = -810.36774880 Ry Harris-Foulkes estimate = -810.36775056 Ry estimated scf accuracy < 0.00001386 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 2.9 total cpu time spent up to now is 224.8 secs total energy = -810.36774847 Ry Harris-Foulkes estimate = -810.36775250 Ry estimated scf accuracy < 0.00001108 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 2.4 total cpu time spent up to now is 244.4 secs total energy = -810.36775071 Ry Harris-Foulkes estimate = -810.36775111 Ry estimated scf accuracy < 0.00000089 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-10, avg # of iterations = 2.9 total cpu time spent up to now is 266.9 secs total energy = -810.36775094 Ry Harris-Foulkes estimate = -810.36775098 Ry estimated scf accuracy < 0.00000009 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-11, avg # of iterations = 2.7 total cpu time spent up to now is 289.3 secs total energy = -810.36775095 Ry Harris-Foulkes estimate = -810.36775096 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-11, avg # of iterations = 2.0 total cpu time spent up to now is 308.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13505 PWs) bands (ev): -77.2812 -77.2812 -77.2740 -77.2740 -46.1393 -46.1393 -46.1154 -46.1154 -41.8536 -41.8536 -41.8103 -41.8103 -41.4744 -41.4744 -41.4291 -41.4291 -24.3634 -24.3634 -24.3355 -24.3355 -23.8811 -23.8811 -23.8760 -23.8760 -8.1632 -8.1632 -8.0640 -8.0640 -7.9660 -7.9660 -7.8647 -7.8647 -7.8552 -7.8552 -7.8366 -7.8366 -7.6799 -7.6799 -7.6712 -7.6712 -7.5996 -7.5996 -7.5749 -7.5749 -7.4066 -7.4066 -7.3434 -7.3434 -5.7139 -5.7139 -4.8344 -4.8344 -1.4387 -1.4387 -0.9238 -0.9238 1.5011 1.5011 1.9693 1.9693 2.3388 2.3388 3.0298 3.0298 3.4934 3.4934 3.5361 3.5361 3.8002 3.8002 4.0443 4.0443 4.1910 4.1910 4.5609 4.5609 4.5712 4.5712 4.9724 4.9724 5.0426 5.0426 5.3186 5.3186 5.7322 5.7322 6.0046 6.0046 6.5123 6.5123 6.8980 6.8980 7.8455 7.8455 7.9760 7.9760 8.2773 8.2773 8.4236 8.4236 9.8999 9.8999 10.2989 10.2989 10.3069 10.3069 10.6333 10.6333 11.0939 11.0941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3238 ( 13453 PWs) bands (ev): -77.2802 -77.2802 -77.2750 -77.2750 -46.1358 -46.1358 -46.1189 -46.1189 -41.8470 -41.8470 -41.8163 -41.8163 -41.4682 -41.4682 -41.4362 -41.4362 -24.3585 -24.3585 -24.3387 -24.3387 -23.8813 -23.8813 -23.8778 -23.8778 -8.1627 -8.1627 -8.1131 -8.1131 -7.9516 -7.9516 -7.8831 -7.8831 -7.8265 -7.8265 -7.8067 -7.8067 -7.6997 -7.6997 -7.6728 -7.6728 -7.5732 -7.5732 -7.5617 -7.5617 -7.4053 -7.4053 -7.3748 -7.3748 -5.5870 -5.5870 -4.9672 -4.9672 -1.3754 -1.3754 -1.0141 -1.0141 1.7272 1.7272 2.1049 2.1049 2.5003 2.5003 3.1493 3.1493 3.2170 3.2170 3.4495 3.4495 3.5812 3.5812 3.6143 3.6143 4.1523 4.1523 4.4077 4.4077 4.7946 4.7946 4.9310 4.9310 5.2339 5.2339 5.3443 5.3443 5.6370 5.6370 6.0846 6.0846 6.2280 6.2280 6.6283 6.6283 8.0502 8.0502 8.6445 8.6445 8.8919 8.8919 9.0708 9.0708 9.7758 9.7758 10.0646 10.0646 10.2513 10.2513 10.5034 10.5034 10.6471 10.6471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6475 ( 13460 PWs) bands (ev): -77.2776 -77.2776 -77.2776 -77.2776 -46.1273 -46.1273 -46.1273 -46.1273 -41.8314 -41.8314 -41.8314 -41.8314 -41.4526 -41.4526 -41.4526 -41.4526 -24.3477 -24.3477 -24.3477 -24.3477 -23.8805 -23.8805 -23.8805 -23.8805 -8.1559 -8.1559 -8.1559 -8.1559 -7.9196 -7.9196 -7.9196 -7.9196 -7.7890 -7.7890 -7.7890 -7.7890 -7.7061 -7.7061 -7.7061 -7.7061 -7.5370 -7.5370 -7.5370 -7.5370 -7.4108 -7.4108 -7.4108 -7.4108 -5.2803 -5.2803 -5.2803 -5.2803 -1.2079 -1.2079 -1.2079 -1.2079 2.2289 2.2289 2.2289 2.2289 2.7696 2.7696 2.7696 2.7696 3.0318 3.0318 3.0318 3.0318 3.4943 3.4943 3.4943 3.4943 4.3691 4.3691 4.3691 4.3691 4.8114 4.8114 4.8114 4.8114 5.2949 5.2949 5.2949 5.2949 5.6448 5.6448 5.6448 5.6448 6.5219 6.5219 6.5219 6.5219 8.6047 8.6047 8.6047 8.6047 9.7635 9.7635 9.7635 9.7635 10.1027 10.1027 10.1027 10.1027 10.1500 10.1500 10.1500 10.1500 10.6390 10.6390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3305-0.0000 ( 13471 PWs) bands (ev): -77.2812 -77.2812 -77.2740 -77.2740 -46.1393 -46.1393 -46.1154 -46.1154 -41.8536 -41.8536 -41.8103 -41.8103 -41.4744 -41.4744 -41.4291 -41.4291 -24.3632 -24.3632 -24.3356 -24.3356 -23.8804 -23.8804 -23.8767 -23.8767 -8.1611 -8.1611 -8.0616 -8.0616 -7.9641 -7.9641 -7.9154 -7.9154 -7.8612 -7.8612 -7.8375 -7.8375 -7.6828 -7.6828 -7.6690 -7.6690 -7.6097 -7.6097 -7.5688 -7.5688 -7.3973 -7.3973 -7.3503 -7.3503 -5.6127 -5.6127 -4.7859 -4.7859 -1.5424 -1.5424 -1.1080 -1.1080 1.6995 1.6995 1.9572 1.9572 2.4746 2.4746 3.0395 3.0395 3.3159 3.3159 3.7832 3.7832 3.8484 3.8484 4.0970 4.0970 4.1577 4.1577 4.5320 4.5320 4.5470 4.5470 5.0014 5.0014 5.0596 5.0596 5.3292 5.3292 5.8243 5.8243 6.0008 6.0008 6.1363 6.1363 6.8811 6.8811 7.8332 7.8332 8.0343 8.0343 8.2439 8.2439 8.3320 8.3320 9.1173 9.1173 9.9262 9.9262 10.4246 10.4247 10.8396 10.8396 11.0815 11.0815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3305 0.3238 ( 13455 PWs) bands (ev): -77.2802 -77.2802 -77.2750 -77.2750 -46.1358 -46.1358 -46.1189 -46.1189 -41.8470 -41.8470 -41.8163 -41.8163 -41.4682 -41.4682 -41.4362 -41.4362 -24.3583 -24.3583 -24.3387 -24.3387 -23.8808 -23.8808 -23.8783 -23.8783 -8.1589 -8.1589 -8.1094 -8.1094 -7.9603 -7.9603 -7.9035 -7.9035 -7.8445 -7.8445 -7.8204 -7.8204 -7.6979 -7.6979 -7.6782 -7.6782 -7.5843 -7.5843 -7.5489 -7.5489 -7.3996 -7.3996 -7.3749 -7.3749 -5.4979 -5.4979 -4.9148 -4.9148 -1.4766 -1.4766 -1.1671 -1.1671 1.8959 1.8959 2.1140 2.1140 2.6185 2.6185 3.1392 3.1392 3.2635 3.2635 3.4690 3.4690 3.5463 3.5463 3.6700 3.6700 4.1694 4.1694 4.3618 4.3618 4.8274 4.8274 4.9129 4.9129 5.2381 5.2381 5.4305 5.4305 5.7108 5.7108 6.1011 6.1011 6.1837 6.1837 6.3574 6.3574 7.8426 7.8426 8.1481 8.1481 8.7225 8.7225 9.2577 9.2577 9.4475 9.4475 9.9584 9.9584 10.2695 10.2695 10.6851 10.6851 10.8669 10.8669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3305-0.6475 ( 13464 PWs) bands (ev): -77.2776 -77.2776 -77.2776 -77.2776 -46.1273 -46.1273 -46.1273 -46.1273 -41.8314 -41.8314 -41.8314 -41.8314 -41.4526 -41.4526 -41.4526 -41.4526 -24.3476 -24.3476 -24.3476 -24.3476 -23.8805 -23.8805 -23.8805 -23.8805 -8.1506 -8.1506 -8.1506 -8.1506 -7.9434 -7.9434 -7.9237 -7.9237 -7.8113 -7.8113 -7.8053 -7.8053 -7.7086 -7.7086 -7.7067 -7.7067 -7.5471 -7.5471 -7.5233 -7.5233 -7.4092 -7.4092 -7.4027 -7.4027 -5.2182 -5.2182 -5.2087 -5.2087 -1.3223 -1.3223 -1.3155 -1.3155 2.3071 2.3071 2.3120 2.3120 2.8899 2.8899 2.8928 2.8928 3.0542 3.0542 3.0612 3.0612 3.4252 3.4252 3.4445 3.4445 4.3023 4.3023 4.3126 4.3126 4.8178 4.8178 4.8295 4.8295 5.3607 5.3607 5.3875 5.3875 5.7330 5.7330 5.7590 5.7590 6.3205 6.3205 6.3280 6.3280 8.0816 8.0816 8.0964 8.0964 9.5050 9.5050 9.5076 9.5076 10.0847 10.0847 10.0879 10.0879 10.4458 10.4458 10.4542 10.4542 10.7386 10.7386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6610 0.0000 ( 13460 PWs) bands (ev): -77.2812 -77.2812 -77.2740 -77.2740 -46.1393 -46.1393 -46.1154 -46.1154 -41.8536 -41.8536 -41.8103 -41.8103 -41.4744 -41.4744 -41.4291 -41.4291 -24.3630 -24.3630 -24.3357 -24.3357 -23.8789 -23.8789 -23.8782 -23.8782 -8.1593 -8.1593 -8.0613 -8.0613 -7.9635 -7.9635 -7.9611 -7.9611 -7.8720 -7.8720 -7.8360 -7.8360 -7.6820 -7.6820 -7.6694 -7.6694 -7.6010 -7.6010 -7.5770 -7.5770 -7.3846 -7.3846 -7.3602 -7.3602 -5.5172 -5.5172 -4.7340 -4.7340 -1.6478 -1.6478 -1.2636 -1.2636 1.8422 1.8422 1.9587 1.9587 2.6307 2.6307 3.0478 3.0478 3.2314 3.2314 3.8743 3.8743 3.9935 3.9935 4.1135 4.1135 4.1501 4.1501 4.4891 4.4891 4.5324 4.5324 5.0201 5.0201 5.1411 5.1411 5.3392 5.3392 5.7113 5.7113 5.9434 5.9434 6.0085 6.0085 6.8600 6.8600 7.4290 7.4290 8.1137 8.1137 8.2224 8.2224 8.8238 8.8238 8.8660 8.8660 9.4921 9.4921 10.3397 10.3397 10.7296 10.7296 10.8800 10.8800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6610 0.3238 ( 13454 PWs) bands (ev): -77.2802 -77.2802 -77.2750 -77.2750 -46.1358 -46.1358 -46.1189 -46.1189 -41.8470 -41.8470 -41.8163 -41.8163 -41.4682 -41.4682 -41.4362 -41.4362 -24.3582 -24.3582 -24.3388 -24.3388 -23.8798 -23.8798 -23.8792 -23.8792 -8.1556 -8.1556 -8.1069 -8.1069 -7.9784 -7.9784 -7.9258 -7.9258 -7.8567 -7.8567 -7.8246 -7.8246 -7.6961 -7.6961 -7.6822 -7.6822 -7.5788 -7.5788 -7.5524 -7.5524 -7.3935 -7.3935 -7.3756 -7.3756 -5.4126 -5.4126 -4.8601 -4.8601 -1.5777 -1.5777 -1.3014 -1.3014 2.0319 2.0319 2.1316 2.1316 2.7506 2.7506 3.1056 3.1056 3.2956 3.2956 3.4834 3.4834 3.5562 3.5562 3.7183 3.7183 4.1826 4.1826 4.3298 4.3298 4.7972 4.7972 4.9627 4.9627 5.2578 5.2578 5.4980 5.4980 5.8234 5.8234 5.9861 5.9861 6.0595 6.0595 6.2981 6.2981 7.5242 7.5242 7.9396 7.9396 8.4679 8.4679 9.3260 9.3260 9.5826 9.5826 9.9144 9.9144 10.0907 10.0907 10.5879 10.5879 10.9080 10.9081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6610-0.6475 ( 13448 PWs) bands (ev): -77.2776 -77.2776 -77.2776 -77.2776 -46.1273 -46.1273 -46.1273 -46.1273 -41.8314 -41.8314 -41.8314 -41.8314 -41.4526 -41.4526 -41.4526 -41.4526 -24.3476 -24.3476 -24.3476 -24.3476 -23.8805 -23.8805 -23.8805 -23.8805 -8.1465 -8.1465 -8.1465 -8.1465 -7.9510 -7.9510 -7.9510 -7.9510 -7.8212 -7.8212 -7.8212 -7.8212 -7.7089 -7.7089 -7.7089 -7.7089 -7.5335 -7.5335 -7.5335 -7.5335 -7.4018 -7.4018 -7.4018 -7.4018 -5.1471 -5.1471 -5.1471 -5.1471 -1.4237 -1.4237 -1.4237 -1.4237 2.3854 2.3854 2.3854 2.3854 3.0058 3.0058 3.0058 3.0058 3.1148 3.1148 3.1148 3.1148 3.3533 3.3533 3.3533 3.3533 4.2334 4.2334 4.2334 4.2334 4.8407 4.8407 4.8407 4.8407 5.4557 5.4557 5.4557 5.4557 5.8590 5.8590 5.8590 5.8590 6.1798 6.1798 6.1798 6.1798 7.6535 7.6535 7.6535 7.6535 9.2281 9.2281 9.2281 9.2281 10.1697 10.1697 10.1697 10.1697 10.5515 10.5515 10.5515 10.5515 11.2438 11.2438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2162-0.0000 ( 13471 PWs) bands (ev): -77.2812 -77.2812 -77.2740 -77.2740 -46.1393 -46.1393 -46.1154 -46.1154 -41.8536 -41.8536 -41.8103 -41.8103 -41.4744 -41.4744 -41.4291 -41.4291 -24.3632 -24.3632 -24.3356 -24.3356 -23.8804 -23.8804 -23.8767 -23.8767 -8.1611 -8.1611 -8.0616 -8.0616 -7.9641 -7.9641 -7.9154 -7.9154 -7.8612 -7.8612 -7.8375 -7.8375 -7.6828 -7.6828 -7.6690 -7.6690 -7.6097 -7.6097 -7.5688 -7.5688 -7.3973 -7.3973 -7.3503 -7.3503 -5.6127 -5.6127 -4.7859 -4.7859 -1.5424 -1.5424 -1.1080 -1.1080 1.6995 1.6995 1.9572 1.9572 2.4746 2.4746 3.0395 3.0395 3.3159 3.3159 3.7832 3.7832 3.8484 3.8484 4.0970 4.0970 4.1577 4.1577 4.5320 4.5320 4.5470 4.5470 5.0014 5.0014 5.0596 5.0596 5.3292 5.3292 5.8243 5.8243 6.0008 6.0008 6.1363 6.1363 6.8811 6.8811 7.8332 7.8332 8.0343 8.0343 8.2439 8.2439 8.3320 8.3320 9.1173 9.1173 9.9262 9.9262 10.4247 10.4247 10.8396 10.8396 11.0815 11.0815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2162 0.3238 ( 13455 PWs) bands (ev): -77.2802 -77.2802 -77.2750 -77.2750 -46.1358 -46.1358 -46.1189 -46.1189 -41.8470 -41.8470 -41.8163 -41.8163 -41.4682 -41.4682 -41.4362 -41.4362 -24.3583 -24.3583 -24.3387 -24.3387 -23.8808 -23.8808 -23.8783 -23.8783 -8.1589 -8.1589 -8.1094 -8.1094 -7.9603 -7.9603 -7.9035 -7.9035 -7.8445 -7.8445 -7.8204 -7.8204 -7.6979 -7.6979 -7.6782 -7.6782 -7.5843 -7.5843 -7.5489 -7.5489 -7.3996 -7.3996 -7.3749 -7.3749 -5.4979 -5.4979 -4.9148 -4.9148 -1.4766 -1.4766 -1.1671 -1.1671 1.8959 1.8959 2.1140 2.1140 2.6185 2.6185 3.1392 3.1392 3.2635 3.2635 3.4690 3.4690 3.5463 3.5463 3.6700 3.6700 4.1694 4.1694 4.3618 4.3618 4.8274 4.8274 4.9129 4.9129 5.2381 5.2381 5.4305 5.4305 5.7108 5.7108 6.1011 6.1011 6.1837 6.1837 6.3574 6.3574 7.8426 7.8426 8.1481 8.1481 8.7225 8.7225 9.2577 9.2577 9.4475 9.4475 9.9584 9.9584 10.2695 10.2695 10.6851 10.6851 10.8669 10.8669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2162-0.6475 ( 13464 PWs) bands (ev): -77.2776 -77.2776 -77.2776 -77.2776 -46.1273 -46.1273 -46.1273 -46.1273 -41.8314 -41.8314 -41.8314 -41.8314 -41.4526 -41.4526 -41.4526 -41.4526 -24.3476 -24.3476 -24.3476 -24.3476 -23.8805 -23.8805 -23.8805 -23.8805 -8.1506 -8.1506 -8.1506 -8.1506 -7.9434 -7.9434 -7.9237 -7.9237 -7.8113 -7.8113 -7.8053 -7.8053 -7.7086 -7.7086 -7.7067 -7.7067 -7.5471 -7.5471 -7.5233 -7.5233 -7.4092 -7.4092 -7.4027 -7.4027 -5.2182 -5.2182 -5.2087 -5.2087 -1.3223 -1.3223 -1.3155 -1.3155 2.3071 2.3071 2.3120 2.3120 2.8899 2.8899 2.8928 2.8928 3.0542 3.0542 3.0612 3.0612 3.4252 3.4252 3.4445 3.4445 4.3023 4.3023 4.3126 4.3126 4.8178 4.8178 4.8295 4.8295 5.3607 5.3607 5.3875 5.3875 5.7330 5.7330 5.7590 5.7590 6.3205 6.3205 6.3280 6.3280 8.0816 8.0816 8.0964 8.0964 9.5050 9.5050 9.5076 9.5076 10.0847 10.0847 10.0879 10.0879 10.4458 10.4458 10.4542 10.4542 10.7386 10.7386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5467-0.0000 ( 13495 PWs) bands (ev): -77.2812 -77.2812 -77.2740 -77.2740 -46.1393 -46.1393 -46.1154 -46.1154 -41.8536 -41.8536 -41.8103 -41.8103 -41.4744 -41.4744 -41.4291 -41.4291 -24.3630 -24.3630 -24.3357 -24.3357 -23.8789 -23.8789 -23.8782 -23.8782 -8.1594 -8.1594 -8.0611 -8.0611 -7.9794 -7.9794 -7.9389 -7.9389 -7.8808 -7.8808 -7.8336 -7.8336 -7.6813 -7.6813 -7.6700 -7.6700 -7.6021 -7.6021 -7.5761 -7.5761 -7.3846 -7.3846 -7.3602 -7.3602 -5.5173 -5.5173 -4.7338 -4.7338 -1.6476 -1.6476 -1.2640 -1.2640 1.8443 1.8443 1.9595 1.9595 2.6314 2.6314 3.0469 3.0469 3.2198 3.2198 3.8664 3.8664 3.9939 3.9939 4.1167 4.1167 4.1689 4.1689 4.4923 4.4923 4.5324 4.5324 5.0201 5.0201 5.1416 5.1416 5.3393 5.3393 5.7021 5.7021 5.9423 5.9423 6.0049 6.0049 6.8662 6.8662 7.4376 7.4376 8.0101 8.0101 8.2205 8.2205 8.8520 8.8520 9.1850 9.1850 9.2401 9.2401 10.4134 10.4134 10.5167 10.5167 11.1150 11.1150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5467 0.3238 ( 13451 PWs) bands (ev): -77.2802 -77.2802 -77.2750 -77.2750 -46.1358 -46.1358 -46.1189 -46.1189 -41.8470 -41.8470 -41.8163 -41.8163 -41.4682 -41.4682 -41.4362 -41.4362 -24.3582 -24.3582 -24.3388 -24.3388 -23.8798 -23.8798 -23.8792 -23.8792 -8.1557 -8.1557 -8.1075 -8.1075 -7.9762 -7.9762 -7.9263 -7.9263 -7.8588 -7.8588 -7.8235 -7.8235 -7.6947 -7.6947 -7.6840 -7.6840 -7.5792 -7.5792 -7.5517 -7.5517 -7.3935 -7.3935 -7.3756 -7.3756 -5.4127 -5.4127 -4.8600 -4.8600 -1.5777 -1.5777 -1.3014 -1.3014 2.0316 2.0316 2.1304 2.1304 2.7510 2.7510 3.1074 3.1074 3.3123 3.3123 3.4729 3.4729 3.5499 3.5499 3.7201 3.7201 4.1741 4.1741 4.3244 4.3244 4.8077 4.8077 4.9629 4.9629 5.2579 5.2579 5.5044 5.5044 5.8257 5.8257 6.0085 6.0085 6.0416 6.0416 6.2873 6.2873 7.5076 7.5076 7.9249 7.9249 8.4743 8.4743 9.3635 9.3635 9.6936 9.6936 9.7301 9.7301 10.3886 10.3886 10.5377 10.5377 10.8991 10.8991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5467-0.6475 ( 13422 PWs) bands (ev): -77.2776 -77.2776 -77.2776 -77.2776 -46.1273 -46.1273 -46.1273 -46.1273 -41.8314 -41.8314 -41.8314 -41.8314 -41.4526 -41.4526 -41.4526 -41.4526 -24.3476 -24.3476 -24.3476 -24.3476 -23.8805 -23.8805 -23.8805 -23.8805 -8.1469 -8.1469 -8.1466 -8.1466 -7.9531 -7.9531 -7.9470 -7.9470 -7.8295 -7.8295 -7.8142 -7.8142 -7.7154 -7.7154 -7.7027 -7.7027 -7.5363 -7.5363 -7.5306 -7.5306 -7.4031 -7.4031 -7.4005 -7.4005 -5.1471 -5.1471 -5.1470 -5.1470 -1.4237 -1.4237 -1.4236 -1.4236 2.3815 2.3815 2.3893 2.3893 3.0022 3.0022 3.0071 3.0071 3.1139 3.1139 3.1186 3.1186 3.3391 3.3391 3.3639 3.3639 4.2263 4.2263 4.2476 4.2476 4.8296 4.8296 4.8530 4.8530 5.4501 5.4501 5.4716 5.4716 5.8940 5.8940 5.9002 5.9002 6.1032 6.1032 6.1176 6.1176 7.6746 7.6746 7.6876 7.6876 9.4835 9.4835 9.4846 9.4846 9.6848 9.6848 9.6884 9.6884 10.6689 10.6689 10.6794 10.6794 11.3992 11.3996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4448 0.0000 ( 13454 PWs) bands (ev): -77.2812 -77.2812 -77.2740 -77.2740 -46.1393 -46.1393 -46.1154 -46.1154 -41.8536 -41.8536 -41.8103 -41.8103 -41.4744 -41.4744 -41.4291 -41.4291 -24.3629 -24.3629 -24.3359 -24.3359 -23.8809 -23.8809 -23.8763 -23.8763 -8.1587 -8.1587 -8.0606 -8.0606 -7.9743 -7.9743 -7.9290 -7.9290 -7.8518 -7.8518 -7.8249 -7.8249 -7.6857 -7.6857 -7.6622 -7.6622 -7.6190 -7.6190 -7.5731 -7.5731 -7.3821 -7.3821 -7.3628 -7.3628 -5.5740 -5.5740 -4.8242 -4.8242 -1.5566 -1.5566 -1.0795 -1.0795 1.8003 1.8003 1.9632 1.9632 2.4479 2.4479 3.0498 3.0498 3.2347 3.2347 3.7301 3.7301 3.8689 3.8689 3.9905 3.9905 4.1409 4.1409 4.5434 4.5434 4.5465 4.5465 4.9818 4.9818 5.0574 5.0574 5.3293 5.3293 5.7774 5.7774 5.8685 5.8685 6.0239 6.0239 6.9034 6.9034 7.9986 7.9986 8.3621 8.3621 8.6401 8.6401 8.7995 8.7995 9.1356 9.1356 9.5455 9.5455 10.4350 10.4350 10.8836 10.8836 11.0038 11.0038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4448 0.3238 ( 13449 PWs) bands (ev): -77.2802 -77.2802 -77.2750 -77.2750 -46.1358 -46.1358 -46.1189 -46.1189 -41.8470 -41.8470 -41.8163 -41.8163 -41.4682 -41.4682 -41.4362 -41.4362 -24.3581 -24.3581 -24.3389 -24.3389 -23.8812 -23.8812 -23.8779 -23.8779 -8.1568 -8.1568 -8.1104 -8.1104 -7.9688 -7.9688 -7.9085 -7.9085 -7.8525 -7.8525 -7.7993 -7.7993 -7.6955 -7.6955 -7.6796 -7.6796 -7.5865 -7.5865 -7.5537 -7.5537 -7.3971 -7.3971 -7.3755 -7.3755 -5.4700 -5.4700 -4.9390 -4.9390 -1.4865 -1.4865 -1.1465 -1.1465 1.9512 1.9512 2.0811 2.0811 2.5914 2.5914 3.1459 3.1459 3.2370 3.2370 3.4404 3.4404 3.5281 3.5281 3.6453 3.6453 4.1911 4.1911 4.3673 4.3673 4.8338 4.8338 4.9055 4.9055 5.1864 5.1864 5.4715 5.4715 5.6832 5.6832 6.0874 6.0874 6.2587 6.2587 6.3328 6.3328 7.7962 7.7962 8.0780 8.0780 8.9947 8.9947 9.2554 9.2554 9.6348 9.6348 9.9392 9.9392 10.4251 10.4251 10.6732 10.6732 10.9259 10.9259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4448-0.6475 ( 13448 PWs) bands (ev): -77.2776 -77.2776 -77.2776 -77.2776 -46.1273 -46.1273 -46.1273 -46.1273 -41.8314 -41.8314 -41.8314 -41.8314 -41.4526 -41.4526 -41.4526 -41.4526 -24.3476 -24.3476 -24.3476 -24.3476 -23.8805 -23.8805 -23.8805 -23.8805 -8.1506 -8.1506 -8.1504 -8.1504 -7.9472 -7.9472 -7.9314 -7.9314 -7.8071 -7.8071 -7.8016 -7.8016 -7.7129 -7.7129 -7.7007 -7.7007 -7.5442 -7.5442 -7.5264 -7.5264 -7.4076 -7.4076 -7.4042 -7.4042 -5.2148 -5.2148 -5.2052 -5.2052 -1.3188 -1.3188 -1.3117 -1.3117 2.2221 2.2221 2.2309 2.2309 2.9587 2.9587 2.9717 2.9717 3.0429 3.0429 3.0496 3.0496 3.4005 3.4005 3.4415 3.4415 4.3076 4.3076 4.3413 4.3413 4.8179 4.8179 4.8571 4.8571 5.3361 5.3361 5.3447 5.3447 5.8134 5.8134 5.8424 5.8424 6.4218 6.4218 6.4421 6.4421 7.7202 7.7202 7.7242 7.7242 9.4689 9.4689 9.4731 9.4731 9.9167 9.9167 9.9214 9.9214 10.8171 10.8172 10.8257 10.8258 11.0082 11.0083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1143-0.0000 ( 13444 PWs) bands (ev): -77.2812 -77.2812 -77.2740 -77.2740 -46.1393 -46.1393 -46.1154 -46.1154 -41.8536 -41.8536 -41.8103 -41.8103 -41.4744 -41.4744 -41.4291 -41.4291 -24.3631 -24.3631 -24.3357 -24.3357 -23.8815 -23.8815 -23.8757 -23.8757 -8.1605 -8.1605 -8.0614 -8.0614 -7.9598 -7.9598 -7.9015 -7.9015 -7.8434 -7.8434 -7.8206 -7.8206 -7.6887 -7.6887 -7.6613 -7.6613 -7.6134 -7.6134 -7.5762 -7.5762 -7.3959 -7.3959 -7.3512 -7.3512 -5.6698 -5.6698 -4.8730 -4.8730 -1.4517 -1.4517 -0.9070 -0.9070 1.6130 1.6130 1.9700 1.9700 2.3080 2.3080 3.0420 3.0420 3.4234 3.4234 3.4960 3.4960 3.8229 3.8229 3.9228 3.9228 4.1742 4.1742 4.5613 4.5613 4.5740 4.5740 4.9477 4.9477 5.0455 5.0455 5.3189 5.3189 5.7060 5.7060 5.8595 5.8595 6.3997 6.3997 6.9175 6.9175 8.1717 8.1717 8.2343 8.2343 8.6240 8.6240 8.6762 8.6762 9.7334 9.7334 9.9436 9.9436 10.5597 10.5597 10.5811 10.5811 11.1227 11.1229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1143 0.3238 ( 13464 PWs) bands (ev): -77.2802 -77.2802 -77.2750 -77.2750 -46.1358 -46.1358 -46.1189 -46.1189 -41.8470 -41.8470 -41.8163 -41.8163 -41.4682 -41.4682 -41.4362 -41.4362 -24.3582 -24.3582 -24.3388 -24.3388 -23.8816 -23.8816 -23.8775 -23.8775 -8.1598 -8.1598 -8.1120 -8.1120 -7.9522 -7.9522 -7.8921 -7.8921 -7.8414 -7.8414 -7.7863 -7.7863 -7.6979 -7.6979 -7.6746 -7.6746 -7.5808 -7.5808 -7.5615 -7.5615 -7.4032 -7.4032 -7.3750 -7.3750 -5.5551 -5.5551 -4.9913 -4.9913 -1.3848 -1.3848 -1.0025 -1.0025 1.7838 1.7838 2.0788 2.0788 2.4797 2.4797 3.1489 3.1489 3.1902 3.1902 3.4382 3.4382 3.5655 3.5655 3.5790 3.5790 4.1810 4.1810 4.4063 4.4063 4.7951 4.7951 4.9205 4.9205 5.1702 5.1702 5.4072 5.4072 5.6021 5.6021 6.1404 6.1404 6.1935 6.1935 6.6722 6.6722 7.8831 7.8831 8.7575 8.7575 8.9890 8.9890 9.2534 9.2534 9.6864 9.6864 10.0109 10.0109 10.2528 10.2528 10.6550 10.6550 10.8695 10.8696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1143-0.6475 ( 13446 PWs) bands (ev): -77.2776 -77.2776 -77.2776 -77.2776 -46.1273 -46.1273 -46.1273 -46.1273 -41.8314 -41.8314 -41.8314 -41.8314 -41.4526 -41.4526 -41.4526 -41.4526 -24.3476 -24.3476 -24.3476 -24.3476 -23.8805 -23.8805 -23.8805 -23.8805 -8.1540 -8.1540 -8.1540 -8.1540 -7.9260 -7.9260 -7.9260 -7.9260 -7.7866 -7.7866 -7.7866 -7.7866 -7.7054 -7.7054 -7.7054 -7.7054 -7.5373 -7.5373 -7.5373 -7.5373 -7.4106 -7.4106 -7.4106 -7.4106 -5.2752 -5.2752 -5.2752 -5.2752 -1.2076 -1.2076 -1.2076 -1.2076 2.1480 2.1480 2.1480 2.1480 2.8409 2.8409 2.8409 2.8409 3.0287 3.0287 3.0287 3.0287 3.4854 3.4854 3.4854 3.4854 4.3820 4.3820 4.3820 4.3820 4.8197 4.8197 4.8197 4.8197 5.2630 5.2630 5.2630 5.2630 5.7204 5.7204 5.7204 5.7204 6.6126 6.6126 6.6126 6.6126 8.1855 8.1855 8.1855 8.1855 9.4823 9.4823 9.4823 9.4823 10.0404 10.0404 10.0404 10.0404 10.6184 10.6184 10.6184 10.6184 10.8384 10.8384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4324 0.0000 ( 13460 PWs) bands (ev): -77.2812 -77.2812 -77.2740 -77.2740 -46.1393 -46.1393 -46.1154 -46.1154 -41.8536 -41.8536 -41.8103 -41.8103 -41.4744 -41.4744 -41.4291 -41.4291 -24.3630 -24.3630 -24.3357 -24.3357 -23.8789 -23.8789 -23.8782 -23.8782 -8.1593 -8.1593 -8.0613 -8.0613 -7.9635 -7.9635 -7.9611 -7.9611 -7.8720 -7.8720 -7.8360 -7.8360 -7.6820 -7.6820 -7.6694 -7.6694 -7.6010 -7.6010 -7.5770 -7.5770 -7.3846 -7.3846 -7.3602 -7.3602 -5.5172 -5.5172 -4.7340 -4.7340 -1.6478 -1.6478 -1.2636 -1.2636 1.8422 1.8422 1.9587 1.9587 2.6307 2.6307 3.0478 3.0478 3.2314 3.2314 3.8743 3.8743 3.9935 3.9935 4.1135 4.1135 4.1501 4.1501 4.4891 4.4891 4.5324 4.5324 5.0201 5.0201 5.1411 5.1411 5.3392 5.3392 5.7113 5.7113 5.9434 5.9434 6.0085 6.0085 6.8600 6.8600 7.4290 7.4290 8.1137 8.1137 8.2224 8.2224 8.8238 8.8238 8.8660 8.8660 9.4921 9.4921 10.3397 10.3397 10.7296 10.7296 10.8800 10.8800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4324 0.3238 ( 13454 PWs) bands (ev): -77.2802 -77.2802 -77.2750 -77.2750 -46.1358 -46.1358 -46.1189 -46.1189 -41.8470 -41.8470 -41.8163 -41.8163 -41.4682 -41.4682 -41.4362 -41.4362 -24.3582 -24.3582 -24.3388 -24.3388 -23.8798 -23.8798 -23.8792 -23.8792 -8.1556 -8.1556 -8.1069 -8.1069 -7.9784 -7.9784 -7.9258 -7.9258 -7.8567 -7.8567 -7.8246 -7.8246 -7.6961 -7.6961 -7.6822 -7.6822 -7.5788 -7.5788 -7.5524 -7.5524 -7.3935 -7.3935 -7.3756 -7.3756 -5.4126 -5.4126 -4.8601 -4.8601 -1.5777 -1.5777 -1.3014 -1.3014 2.0319 2.0319 2.1316 2.1316 2.7506 2.7506 3.1056 3.1056 3.2956 3.2956 3.4834 3.4834 3.5562 3.5562 3.7183 3.7183 4.1826 4.1826 4.3298 4.3298 4.7972 4.7972 4.9627 4.9627 5.2578 5.2578 5.4980 5.4980 5.8234 5.8234 5.9861 5.9861 6.0595 6.0595 6.2981 6.2981 7.5242 7.5242 7.9396 7.9396 8.4679 8.4679 9.3260 9.3260 9.5826 9.5826 9.9144 9.9144 10.0908 10.0908 10.5879 10.5879 10.9080 10.9080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4324-0.6475 ( 13448 PWs) bands (ev): -77.2776 -77.2776 -77.2776 -77.2776 -46.1273 -46.1273 -46.1273 -46.1273 -41.8314 -41.8314 -41.8314 -41.8314 -41.4526 -41.4526 -41.4526 -41.4526 -24.3476 -24.3476 -24.3476 -24.3476 -23.8805 -23.8805 -23.8805 -23.8805 -8.1465 -8.1465 -8.1465 -8.1465 -7.9510 -7.9510 -7.9510 -7.9510 -7.8212 -7.8212 -7.8212 -7.8212 -7.7089 -7.7089 -7.7089 -7.7089 -7.5335 -7.5335 -7.5335 -7.5335 -7.4018 -7.4018 -7.4018 -7.4018 -5.1471 -5.1471 -5.1471 -5.1471 -1.4237 -1.4237 -1.4237 -1.4237 2.3854 2.3854 2.3854 2.3854 3.0058 3.0058 3.0058 3.0058 3.1148 3.1148 3.1148 3.1148 3.3533 3.3533 3.3533 3.3533 4.2334 4.2334 4.2334 4.2334 4.8407 4.8407 4.8407 4.8407 5.4557 5.4557 5.4557 5.4557 5.8590 5.8590 5.8590 5.8590 6.1798 6.1798 6.1798 6.1798 7.6535 7.6535 7.6535 7.6535 9.2281 9.2281 9.2281 9.2281 10.1697 10.1697 10.1697 10.1697 10.5514 10.5514 10.5514 10.5514 11.2438 11.2438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1019 0.0000 ( 13454 PWs) bands (ev): -77.2812 -77.2812 -77.2740 -77.2740 -46.1393 -46.1393 -46.1154 -46.1154 -41.8536 -41.8536 -41.8103 -41.8103 -41.4744 -41.4744 -41.4291 -41.4291 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-1.4865 -1.4865 -1.1465 -1.1465 1.9512 1.9512 2.0811 2.0811 2.5914 2.5914 3.1459 3.1459 3.2370 3.2370 3.4404 3.4404 3.5281 3.5281 3.6453 3.6453 4.1911 4.1911 4.3673 4.3673 4.8338 4.8338 4.9055 4.9055 5.1864 5.1864 5.4715 5.4715 5.6832 5.6832 6.0874 6.0874 6.2586 6.2586 6.3328 6.3328 7.7962 7.7962 8.0780 8.0780 8.9947 8.9947 9.2554 9.2554 9.6348 9.6348 9.9392 9.9392 10.4251 10.4251 10.6732 10.6732 10.9259 10.9259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1019-0.6475 ( 13448 PWs) bands (ev): -77.2776 -77.2776 -77.2776 -77.2776 -46.1273 -46.1273 -46.1273 -46.1273 -41.8314 -41.8314 -41.8314 -41.8314 -41.4526 -41.4526 -41.4526 -41.4526 -24.3476 -24.3476 -24.3476 -24.3476 -23.8805 -23.8805 -23.8805 -23.8805 -8.1506 -8.1506 -8.1504 -8.1504 -7.9472 -7.9472 -7.9314 -7.9314 -7.8071 -7.8071 -7.8016 -7.8016 -7.7129 -7.7129 -7.7007 -7.7007 -7.5442 -7.5442 -7.5264 -7.5264 -7.4076 -7.4076 -7.4042 -7.4042 -5.2148 -5.2148 -5.2052 -5.2052 -1.3188 -1.3188 -1.3117 -1.3117 2.2221 2.2221 2.2309 2.2309 2.9587 2.9587 2.9717 2.9717 3.0429 3.0429 3.0496 3.0496 3.4005 3.4005 3.4415 3.4415 4.3076 4.3076 4.3413 4.3413 4.8179 4.8179 4.8571 4.8571 5.3361 5.3361 5.3447 5.3447 5.8134 5.8134 5.8423 5.8423 6.4219 6.4219 6.4421 6.4421 7.7202 7.7202 7.7242 7.7242 9.4689 9.4689 9.4732 9.4732 9.9167 9.9167 9.9214 9.9214 10.8171 10.8172 10.8257 10.8258 11.0082 11.0083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-1.0935 0.0000 ( 13406 PWs) bands (ev): -77.2812 -77.2812 -77.2740 -77.2740 -46.1393 -46.1393 -46.1154 -46.1154 -41.8536 -41.8536 -41.8103 -41.8103 -41.4744 -41.4744 -41.4291 -41.4291 -24.3628 -24.3628 -24.3360 -24.3360 -23.8818 -23.8818 -23.8754 -23.8754 -8.1576 -8.1576 -8.0591 -8.0591 -7.9482 -7.9482 -7.9264 -7.9264 -7.8390 -7.8390 -7.8166 -7.8166 -7.6895 -7.6895 -7.6574 -7.6574 -7.6259 -7.6259 -7.5780 -7.5780 -7.3778 -7.3778 -7.3667 -7.3667 -5.6220 -5.6220 -4.9156 -4.9156 -1.4639 -1.4639 -0.8910 -0.8910 1.7440 1.7440 1.9737 1.9737 2.2803 2.2803 3.0546 3.0546 3.2462 3.2462 3.4979 3.4979 3.8486 3.8486 3.8594 3.8594 4.1586 4.1586 4.5613 4.5613 4.5770 4.5770 4.9171 4.9171 5.0473 5.0473 5.3190 5.3190 5.6713 5.6713 5.7370 5.7370 6.2992 6.2992 6.9361 6.9361 8.5304 8.5304 8.5593 8.5593 8.8998 8.8998 9.3835 9.3835 9.5209 9.5209 9.5602 9.5602 10.1256 10.1256 11.0557 11.0557 11.1515 11.1516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-1.0935 0.3238 ( 13492 PWs) bands (ev): -77.2802 -77.2802 -77.2751 -77.2751 -46.1358 -46.1358 -46.1189 -46.1189 -41.8470 -41.8470 -41.8163 -41.8163 -41.4682 -41.4682 -41.4362 -41.4362 -24.3580 -24.3580 -24.3390 -24.3390 -23.8819 -23.8819 -23.8773 -23.8773 -8.1570 -8.1570 -8.1107 -8.1107 -7.9536 -7.9536 -7.8995 -7.8995 -7.8489 -7.8489 -7.7748 -7.7748 -7.6942 -7.6942 -7.6784 -7.6784 -7.5869 -7.5869 -7.5621 -7.5621 -7.4013 -7.4013 -7.3753 -7.3753 -5.5205 -5.5205 -5.0183 -5.0183 -1.3936 -1.3936 -0.9915 -0.9915 1.8879 1.8879 1.9984 1.9984 2.4576 2.4576 3.1630 3.1630 3.1866 3.1866 3.3972 3.3972 3.5311 3.5311 3.5734 3.5734 4.1932 4.1932 4.4042 4.4042 4.7845 4.7845 4.9108 4.9108 5.1589 5.1589 5.4379 5.4379 5.5698 5.5698 6.1432 6.1432 6.2410 6.2410 6.6275 6.6275 8.0078 8.0078 8.4696 8.4696 9.2457 9.2457 9.3783 9.3783 9.5728 9.5728 10.2420 10.2420 10.2736 10.2736 10.7166 10.7166 10.9726 10.9726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-1.0935-0.6475 ( 13452 PWs) bands (ev): -77.2776 -77.2776 -77.2776 -77.2776 -46.1273 -46.1273 -46.1273 -46.1273 -41.8314 -41.8314 -41.8314 -41.8314 -41.4526 -41.4526 -41.4526 -41.4526 -24.3476 -24.3476 -24.3476 -24.3476 -23.8806 -23.8806 -23.8806 -23.8806 -8.1521 -8.1521 -8.1521 -8.1521 -7.9321 -7.9321 -7.9321 -7.9321 -7.7846 -7.7846 -7.7846 -7.7846 -7.7046 -7.7046 -7.7046 -7.7046 -7.5374 -7.5374 -7.5374 -7.5374 -7.4105 -7.4105 -7.4105 -7.4105 -5.2702 -5.2702 -5.2702 -5.2702 -1.2073 -1.2073 -1.2073 -1.2073 2.0846 2.0846 2.0846 2.0846 2.8804 2.8804 2.8804 2.8804 3.0386 3.0386 3.0386 3.0386 3.4767 3.4767 3.4767 3.4767 4.3951 4.3951 4.3951 4.3951 4.8276 4.8276 4.8276 4.8276 5.2374 5.2374 5.2374 5.2374 5.7963 5.7963 5.7963 5.7963 6.7360 6.7360 6.7360 6.7360 7.8376 7.8376 7.8376 7.8376 9.1987 9.1987 9.1987 9.1987 10.1051 10.1051 10.1051 10.1051 10.9279 10.9279 10.9280 10.9280 11.1785 11.1786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.1793 ev ! total energy = -810.36775095 Ry Harris-Foulkes estimate = -810.36775096 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -570.13596709 Ry hartree contribution = 312.37395038 Ry xc contribution = -124.72744845 Ry ewald contribution = -427.87828579 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file K2P2Pd.save init_run : 7.86s CPU 8.19s WALL ( 1 calls) electrons : 288.44s CPU 297.09s WALL ( 1 calls) Called by init_run: wfcinit : 6.96s CPU 7.10s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 245.30s CPU 249.94s WALL ( 13 calls) sum_band : 39.44s CPU 41.48s WALL ( 13 calls) v_of_rho : 0.28s CPU 0.29s WALL ( 14 calls) v_h : 0.02s CPU 0.03s WALL ( 14 calls) v_xc : 0.25s CPU 0.26s WALL ( 14 calls) newd : 3.26s CPU 5.27s WALL ( 14 calls) mix_rho : 0.20s CPU 0.21s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.45s WALL ( 810 calls) cegterg : 236.91s CPU 241.04s WALL ( 390 calls) Called by sum_band: sum_band:bec : 4.92s CPU 4.87s WALL ( 390 calls) addusdens : 2.13s CPU 3.91s WALL ( 13 calls) Called by *egterg: h_psi : 154.48s CPU 156.67s WALL ( 1696 calls) s_psi : 9.72s CPU 9.71s WALL ( 1696 calls) g_psi : 0.17s CPU 0.16s WALL ( 1276 calls) cdiaghg : 55.68s CPU 55.92s WALL ( 1666 calls) cegterg:over : 9.46s CPU 9.45s WALL ( 1276 calls) cegterg:upda : 5.25s CPU 5.23s WALL ( 1276 calls) cegterg:last : 2.18s CPU 2.13s WALL ( 390 calls) cdiaghg:chol : 2.07s CPU 2.17s WALL ( 1666 calls) cdiaghg:inve : 1.71s CPU 1.62s WALL ( 1666 calls) cdiaghg:para : 4.01s CPU 4.03s WALL ( 3332 calls) Called by h_psi: h_psi:vloc : 132.40s CPU 134.35s WALL ( 1696 calls) h_psi:vnl : 21.86s CPU 22.10s WALL ( 1696 calls) add_vuspsi : 10.74s CPU 10.97s WALL ( 1696 calls) General routines calbec : 15.04s CPU 14.94s WALL ( 2086 calls) fft : 0.82s CPU 0.83s WALL ( 418 calls) ffts : 0.07s CPU 0.07s WALL ( 108 calls) fftw : 148.74s CPU 151.05s WALL ( 538864 calls) interpolate : 0.27s CPU 0.29s WALL ( 108 calls) Parallel routines fft_scatter : 104.39s CPU 106.04s WALL ( 539390 calls) PWSCF : 5m11.16s CPU 5m22.94s WALL This run was terminated on: 5:48:23 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=