Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:58:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 24 7 6202 1750 274 Max 57 25 8 6215 1785 284 Sum 2047 883 257 223559 63673 10027 bravais-lattice index = 14 lattice parameter (alat) = 6.2130 a.u. unit-cell volume = 1040.7756 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 6.213041 celldm(2)= 1.220178 celldm(3)= 3.583399 celldm(4)= 0.122325 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.220178 0.000000 ) a(3) = ( 0.000000 0.438339 3.556488 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.819553 -0.101010 ) b(3) = ( 0.000000 0.000000 0.281176 ) 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 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Pd 18.00 106.42000 Pd( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [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= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0079365 k( 2) = ( 0.0000000 0.0000000 0.0937254), wk = 0.0158730 k( 3) = ( 0.0000000 0.1365921 -0.0168351), wk = 0.0158730 k( 4) = ( 0.0000000 0.1365921 0.0768904), wk = 0.0158730 k( 5) = ( 0.0000000 0.1365921 -0.1105605), wk = 0.0158730 k( 6) = ( 0.0000000 0.2731843 -0.0336701), wk = 0.0158730 k( 7) = ( 0.0000000 0.2731843 0.0600553), wk = 0.0158730 k( 8) = ( 0.0000000 0.2731843 -0.1273955), wk = 0.0158730 k( 9) = ( 0.0000000 -0.4097764 0.0505052), wk = 0.0079365 k( 10) = ( 0.0000000 -0.4097764 0.1442306), wk = 0.0158730 k( 11) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0158730 k( 12) = ( 0.1428571 -0.0000000 0.0937254), wk = 0.0317460 k( 13) = ( 0.1428571 0.1365921 -0.0168351), wk = 0.0317460 k( 14) = ( 0.1428571 0.1365921 0.0768904), wk = 0.0317460 k( 15) = ( 0.1428571 0.1365921 -0.1105605), wk = 0.0317460 k( 16) = ( 0.1428571 0.2731843 -0.0336701), wk = 0.0317460 k( 17) = ( 0.1428571 0.2731843 0.0600553), wk = 0.0317460 k( 18) = ( 0.1428571 0.2731843 -0.1273955), wk = 0.0317460 k( 19) = ( 0.1428571 -0.4097764 0.0505052), wk = 0.0158730 k( 20) = ( 0.1428571 -0.4097764 0.1442306), wk = 0.0317460 k( 21) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0158730 k( 22) = ( 0.2857143 -0.0000000 0.0937254), wk = 0.0317460 k( 23) = ( 0.2857143 0.1365921 -0.0168351), wk = 0.0317460 k( 24) = ( 0.2857143 0.1365921 0.0768904), wk = 0.0317460 k( 25) = ( 0.2857143 0.1365921 -0.1105605), wk = 0.0317460 k( 26) = ( 0.2857143 0.2731843 -0.0336701), wk = 0.0317460 k( 27) = ( 0.2857143 0.2731843 0.0600553), wk = 0.0317460 k( 28) = ( 0.2857143 0.2731843 -0.1273955), wk = 0.0317460 k( 29) = ( 0.2857143 -0.4097764 0.0505052), wk = 0.0158730 k( 30) = ( 0.2857143 -0.4097764 0.1442306), wk = 0.0317460 k( 31) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0158730 k( 32) = ( 0.4285714 -0.0000000 0.0937254), wk = 0.0317460 k( 33) = ( 0.4285714 0.1365921 -0.0168351), wk = 0.0317460 k( 34) = ( 0.4285714 0.1365921 0.0768904), wk = 0.0317460 k( 35) = ( 0.4285714 0.1365921 -0.1105605), wk = 0.0317460 k( 36) = ( 0.4285714 0.2731843 -0.0336701), wk = 0.0317460 k( 37) = ( 0.4285714 0.2731843 0.0600553), wk = 0.0317460 k( 38) = ( 0.4285714 0.2731843 -0.1273955), wk = 0.0317460 k( 39) = ( 0.4285714 -0.4097764 0.0505052), wk = 0.0158730 k( 40) = ( 0.4285714 -0.4097764 0.1442306), wk = 0.0317460 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0079365 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0158730 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0158730 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0158730 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0158730 k( 6) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0158730 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0158730 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0158730 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0079365 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0158730 k( 11) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0158730 k( 12) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0317460 k( 13) = ( 0.1428571 0.1666667 -0.0000000), wk = 0.0317460 k( 14) = ( 0.1428571 0.1666667 0.3333333), wk = 0.0317460 k( 15) = ( 0.1428571 0.1666667 -0.3333333), wk = 0.0317460 k( 16) = ( 0.1428571 0.3333333 -0.0000000), wk = 0.0317460 k( 17) = ( 0.1428571 0.3333333 0.3333333), wk = 0.0317460 k( 18) = ( 0.1428571 0.3333333 -0.3333333), wk = 0.0317460 k( 19) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0158730 k( 20) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0317460 k( 21) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0158730 k( 22) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0317460 k( 23) = ( 0.2857143 0.1666667 -0.0000000), wk = 0.0317460 k( 24) = ( 0.2857143 0.1666667 0.3333333), wk = 0.0317460 k( 25) = ( 0.2857143 0.1666667 -0.3333333), wk = 0.0317460 k( 26) = ( 0.2857143 0.3333333 -0.0000000), wk = 0.0317460 k( 27) = ( 0.2857143 0.3333333 0.3333333), wk = 0.0317460 k( 28) = ( 0.2857143 0.3333333 -0.3333333), wk = 0.0317460 k( 29) = ( 0.2857143 -0.5000000 -0.0000000), wk = 0.0158730 k( 30) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0317460 k( 31) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0158730 k( 32) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0317460 k( 33) = ( 0.4285714 0.1666667 -0.0000000), wk = 0.0317460 k( 34) = ( 0.4285714 0.1666667 0.3333333), wk = 0.0317460 k( 35) = ( 0.4285714 0.1666667 -0.3333333), wk = 0.0317460 k( 36) = ( 0.4285714 0.3333333 -0.0000000), wk = 0.0317460 k( 37) = ( 0.4285714 0.3333333 0.3333333), wk = 0.0317460 k( 38) = ( 0.4285714 0.3333333 -0.3333333), wk = 0.0317460 k( 39) = ( 0.4285714 -0.5000000 0.0000000), wk = 0.0158730 k( 40) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0317460 Dense grid: 223559 G-vectors FFT dimensions: ( 48, 60, 180) Smooth grid: 63673 G-vectors FFT dimensions: ( 32, 40, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 456, 76) NL pseudopotentials 0.71 Mb ( 228, 204) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.05 Mb ( 6210) G-vector shells 0.04 Mb ( 5680) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.12 Mb ( 456, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.47 Mb ( 204, 2, 76) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 63.99921, renormalised to 64.00000 Starting wfc are 72 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 5.8 secs per-process dynamical memory: 50.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.79E-04, avg # of iterations = 2.0 total cpu time spent up to now is 25.0 secs total energy = -657.35809419 Ry Harris-Foulkes estimate = -657.68624305 Ry estimated scf accuracy < 0.43773021 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-04, avg # of iterations = 4.0 total cpu time spent up to now is 37.6 secs total energy = -657.27481335 Ry Harris-Foulkes estimate = -657.92904044 Ry estimated scf accuracy < 1.75412986 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-04, avg # of iterations = 2.7 total cpu time spent up to now is 48.5 secs total energy = -657.57708318 Ry Harris-Foulkes estimate = -657.58163782 Ry estimated scf accuracy < 0.01288146 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-05, avg # of iterations = 3.4 total cpu time spent up to now is 59.8 secs total energy = -657.57883378 Ry Harris-Foulkes estimate = -657.58210359 Ry estimated scf accuracy < 0.00724826 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 3.0 total cpu time spent up to now is 69.8 secs total energy = -657.58044591 Ry Harris-Foulkes estimate = -657.58114074 Ry estimated scf accuracy < 0.00201039 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 2.5 total cpu time spent up to now is 79.1 secs total energy = -657.58077745 Ry Harris-Foulkes estimate = -657.58078454 Ry estimated scf accuracy < 0.00002097 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-08, avg # of iterations = 3.0 total cpu time spent up to now is 90.7 secs total energy = -657.58078566 Ry Harris-Foulkes estimate = -657.58078702 Ry estimated scf accuracy < 0.00000309 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-09, avg # of iterations = 2.1 total cpu time spent up to now is 100.6 secs total energy = -657.58078638 Ry Harris-Foulkes estimate = -657.58078655 Ry estimated scf accuracy < 0.00000039 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-10, avg # of iterations = 2.0 total cpu time spent up to now is 110.6 secs total energy = -657.58078648 Ry Harris-Foulkes estimate = -657.58078648 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-11, avg # of iterations = 2.9 total cpu time spent up to now is 121.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7957 PWs) bands (ev): -79.3957 -79.3957 -79.3719 -79.3719 -48.2564 -48.2564 -48.2348 -48.2348 -44.0774 -44.0774 -44.0596 -44.0596 -43.3601 -43.3601 -43.3320 -43.3320 -11.1387 -11.1387 -10.9451 -10.9451 -10.6332 -10.6332 -10.4098 -10.4098 -1.2097 -1.2097 -0.6931 -0.6931 -0.4217 -0.4217 -0.3737 -0.3737 0.8334 0.8334 1.1839 1.1839 1.2597 1.2597 1.8360 1.8360 2.1404 2.1404 2.2096 2.2096 2.2435 2.2435 2.2818 2.2818 2.3472 2.3472 2.4291 2.4291 3.0049 3.0049 3.1281 3.1281 3.3337 3.3337 3.5277 3.5277 4.1705 4.1705 4.3540 4.3540 5.5658 5.5658 5.7771 5.7771 8.6061 8.6061 10.0222 10.0222 10.1243 10.1243 11.1211 11.1211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.0937 ( 7957 PWs) bands (ev): -79.3957 -79.3957 -79.3719 -79.3719 -48.2564 -48.2564 -48.2348 -48.2348 -44.0774 -44.0774 -44.0596 -44.0596 -43.3601 -43.3601 -43.3320 -43.3320 -11.1078 -11.1078 -11.0056 -11.0056 -10.5601 -10.5601 -10.4534 -10.4534 -1.1053 -1.1053 -0.8454 -0.8454 -0.4116 -0.4116 -0.3864 -0.3864 0.8159 0.8159 1.2310 1.2310 1.4403 1.4403 1.8694 1.8694 1.9403 1.9403 2.1606 2.1606 2.2795 2.2795 2.3117 2.3117 2.3505 2.3505 2.3891 2.3891 3.0083 3.0083 3.1291 3.1291 3.3352 3.3352 3.5287 3.5287 4.2138 4.2138 4.3167 4.3167 5.6196 5.6196 5.7253 5.7253 8.8613 8.8613 9.5186 9.5186 10.1926 10.1926 11.3099 11.3099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.1366-0.0168 ( 7974 PWs) bands (ev): -79.3957 -79.3957 -79.3719 -79.3719 -48.2564 -48.2564 -48.2348 -48.2348 -44.0774 -44.0774 -44.0596 -44.0596 -43.3604 -43.3604 -43.3322 -43.3322 -11.1002 -11.1002 -10.9329 -10.9329 -10.6088 -10.6088 -10.4148 -10.4148 -1.1711 -1.1711 -0.7410 -0.7410 -0.4169 -0.4169 -0.3768 -0.3768 0.7251 0.7251 1.0199 1.0199 1.3746 1.3746 1.6152 1.6152 1.7926 1.7926 2.1001 2.1001 2.2691 2.2691 2.2966 2.2966 2.3490 2.3490 2.4279 2.4279 3.0827 3.0827 3.1403 3.1403 3.4799 3.4799 3.6814 3.6814 4.1403 4.1403 4.2870 4.2870 5.5836 5.5836 5.7675 5.7675 8.9562 8.9562 9.9306 9.9306 10.7061 10.7061 11.5478 11.5479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.1366 0.0769 ( 7977 PWs) bands (ev): -79.3957 -79.3957 -79.3719 -79.3719 -48.2564 -48.2564 -48.2348 -48.2348 -44.0774 -44.0774 -44.0596 -44.0596 -43.3604 -43.3604 -43.3322 -43.3322 -11.0727 -11.0727 -10.9830 -10.9830 -10.5485 -10.5485 -10.4525 -10.4525 -1.0480 -1.0480 -0.9092 -0.9092 -0.4075 -0.4075 -0.3883 -0.3883 0.7858 0.7858 1.0819 1.0819 1.3648 1.3648 1.5971 1.5971 1.7564 1.7564 2.0700 2.0700 2.2955 2.2955 2.3255 2.3255 2.3416 2.3416 2.3917 2.3917 3.0845 3.0845 3.1404 3.1404 3.4809 3.4809 3.6839 3.6839 4.1342 4.1342 4.2840 4.2840 5.6378 5.6378 5.7150 5.7150 9.1368 9.1368 9.6798 9.6798 10.7048 10.7048 11.6434 11.6434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.1366-0.1106 ( 7986 PWs) bands (ev): -79.3957 -79.3957 -79.3719 -79.3719 -48.2564 -48.2564 -48.2348 -48.2348 -44.0774 -44.0774 -44.0596 -44.0596 -43.3604 -43.3604 -43.3322 -43.3322 -11.0698 -11.0698 -10.9870 -10.9870 -10.5450 -10.5450 -10.4549 -10.4549 -1.1146 -1.1146 -0.8220 -0.8220 -0.4080 -0.4080 -0.3872 -0.3872 0.7452 0.7452 1.0820 1.0820 1.3188 1.3188 1.5859 1.5859 1.8794 1.8794 2.0517 2.0517 2.2822 2.2822 2.3016 2.3016 2.3520 2.3520 2.3951 2.3951 3.0838 3.0838 3.1397 3.1397 3.4799 3.4799 3.6789 3.6789 4.1912 4.1912 4.2305 4.2305 5.6231 5.6231 5.7296 5.7296 9.1391 9.1391 9.6640 9.6640 10.6952 10.6952 11.7539 11.7539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2732-0.0337 ( 7990 PWs) bands (ev): -79.3957 -79.3957 -79.3719 -79.3719 -48.2565 -48.2565 -48.2349 -48.2349 -44.0773 -44.0773 -44.0597 -44.0597 -43.3610 -43.3610 -43.3327 -43.3327 -11.0116 -11.0116 -10.9150 -10.9150 -10.5528 -10.5528 -10.4351 -10.4351 -1.0938 -1.0938 -0.8619 -0.8619 -0.4081 -0.4081 -0.3823 -0.3823 0.6186 0.6186 0.7316 0.7316 1.1807 1.1807 1.2482 1.2482 1.6211 1.6211 1.9095 1.9095 2.3157 2.3157 2.3351 2.3351 2.3466 2.3466 2.4291 2.4291 3.0888 3.0888 3.1157 3.1157 3.8024 3.8024 3.8671 3.8671 4.1401 4.1401 4.2450 4.2450 5.6312 5.6312 5.7386 5.7386 9.4067 9.4067 10.0493 10.0493 11.0911 11.0911 11.6549 11.6549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2732 0.0601 ( 7984 PWs) bands (ev): -79.3957 -79.3957 -79.3719 -79.3719 -48.2565 -48.2565 -48.2349 -48.2349 -44.0773 -44.0773 -44.0597 -44.0597 -43.3610 -43.3610 -43.3327 -43.3327 -10.9906 -10.9906 -10.9451 -10.9451 -10.5192 -10.5192 -10.4598 -10.4598 -1.0213 -1.0213 -0.9485 -0.9485 -0.4036 -0.4036 -0.3873 -0.3873 0.6557 0.6557 0.7788 0.7788 1.1121 1.1121 1.1542 1.1542 1.8138 1.8138 1.8325 1.8325 2.3000 2.3000 2.3443 2.3443 2.3687 2.3687 2.4022 2.4022 3.0894 3.0894 3.1148 3.1148 3.7969 3.7969 3.8575 3.8575 4.0915 4.0915 4.2922 4.2922 5.6713 5.6713 5.6993 5.6993 9.4106 9.4106 10.0890 10.0890 11.2682 11.2682 11.3521 11.3521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2732-0.1274 ( 7986 PWs) bands (ev): -79.3956 -79.3956 -79.3719 -79.3719 -48.2565 -48.2565 -48.2349 -48.2349 -44.0773 -44.0773 -44.0597 -44.0597 -43.3610 -43.3610 -43.3327 -43.3327 -10.9922 -10.9922 -10.9427 -10.9427 -10.5247 -10.5247 -10.4550 -10.4550 -1.1201 -1.1201 -0.8292 -0.8292 -0.4041 -0.4041 -0.3862 -0.3862 0.6591 0.6591 0.8879 0.8879 0.9885 0.9885 1.0498 1.0498 1.7563 1.7563 2.0371 2.0371 2.2602 2.2602 2.3448 2.3448 2.3580 2.3580 2.4133 2.4133 3.0882 3.0882 3.1146 3.1146 3.7614 3.7614 3.8883 3.8883 4.1188 4.1188 4.2570 4.2570 5.6448 5.6448 5.7255 5.7255 9.4106 9.4106 10.1295 10.1295 11.0233 11.0233 11.4922 11.4922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4098 0.0505 ( 7990 PWs) bands (ev): -79.3956 -79.3956 -79.3719 -79.3719 -48.2566 -48.2566 -48.2350 -48.2350 -44.0773 -44.0773 -44.0597 -44.0597 -43.3613 -43.3613 -43.3330 -43.3330 -10.9434 -10.9434 -10.9271 -10.9271 -10.5113 -10.5113 -10.4609 -10.4609 -1.0429 -1.0429 -0.9479 -0.9479 -0.4048 -0.4048 -0.3839 -0.3839 0.5332 0.5332 0.7161 0.7161 0.8861 0.8861 1.1216 1.1216 1.6882 1.6882 1.8016 1.8016 2.3246 2.3246 2.3345 2.3345 2.4033 2.4033 2.4069 2.4069 3.0772 3.0772 3.0952 3.0952 3.8678 3.8678 3.9916 3.9916 4.1705 4.1705 4.2838 4.2838 5.6850 5.6850 5.6953 5.6953 9.3231 9.3231 10.4619 10.4619 11.0216 11.0216 11.0384 11.0384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4098 0.1442 ( 7998 PWs) bands (ev): -79.3957 -79.3957 -79.3719 -79.3719 -48.2566 -48.2566 -48.2350 -48.2350 -44.0773 -44.0773 -44.0597 -44.0597 -43.3613 -43.3613 -43.3330 -43.3330 -10.9445 -10.9445 -10.9259 -10.9259 -10.5125 -10.5125 -10.4598 -10.4598 -1.1080 -1.1080 -0.8679 -0.8679 -0.4046 -0.4046 -0.3837 -0.3837 0.5879 0.5879 0.6634 0.6634 0.8913 0.8913 1.0113 1.0113 1.6878 1.6878 1.9512 1.9512 2.2765 2.2765 2.3471 2.3471 2.3982 2.3982 2.4122 2.4122 3.0764 3.0764 3.0939 3.0939 3.8354 3.8354 3.9618 3.9618 4.1514 4.1514 4.3368 4.3368 5.6736 5.6736 5.7068 5.7068 9.3347 9.3347 10.5280 10.5280 10.8663 10.8663 11.1368 11.1368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 7953 PWs) bands (ev): -79.3954 -79.3954 -79.3716 -79.3716 -48.2579 -48.2579 -48.2363 -48.2363 -44.0804 -44.0804 -44.0626 -44.0626 -43.3605 -43.3605 -43.3324 -43.3324 -11.0179 -11.0179 -10.8356 -10.8356 -10.6045 -10.6045 -10.4039 -10.4039 -0.9538 -0.9538 -0.6514 -0.6514 -0.5007 -0.5007 -0.4480 -0.4480 0.9500 0.9500 1.0100 1.0100 1.1455 1.1455 1.4095 1.4095 1.5372 1.5372 1.7145 1.7145 2.0084 2.0084 2.0570 2.0570 2.9040 2.9040 3.0572 3.0572 3.1617 3.1617 3.2684 3.2684 3.4922 3.4922 3.5811 3.5811 4.0453 4.0453 4.2025 4.2025 5.2607 5.2607 5.3695 5.3695 9.2032 9.2032 10.2053 10.2053 10.5440 10.5440 11.6850 11.6850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.0937 ( 7954 PWs) bands (ev): -79.3954 -79.3954 -79.3716 -79.3716 -48.2579 -48.2579 -48.2363 -48.2363 -44.0804 -44.0804 -44.0626 -44.0626 -43.3605 -43.3605 -43.3324 -43.3324 -10.9902 -10.9902 -10.8943 -10.8943 -10.5359 -10.5359 -10.4416 -10.4416 -0.8928 -0.8928 -0.7411 -0.7411 -0.4815 -0.4815 -0.4470 -0.4470 0.9618 0.9618 1.0223 1.0223 1.0994 1.0994 1.3822 1.3822 1.6626 1.6626 1.7710 1.7710 1.9086 1.9086 1.9983 1.9983 2.9832 2.9832 3.0552 3.0552 3.1284 3.1284 3.2752 3.2752 3.4849 3.4849 3.5812 3.5812 4.0763 4.0763 4.1748 4.1748 5.2734 5.2734 5.3279 5.3279 9.3981 9.3981 9.9293 9.9293 10.5651 10.5651 11.7604 11.7604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1366-0.0168 ( 7969 PWs) bands (ev): -79.3954 -79.3954 -79.3716 -79.3716 -48.2579 -48.2579 -48.2363 -48.2363 -44.0804 -44.0804 -44.0627 -44.0627 -43.3608 -43.3608 -43.3326 -43.3326 -10.9807 -10.9807 -10.8234 -10.8234 -10.5816 -10.5816 -10.4077 -10.4077 -0.9161 -0.9161 -0.6498 -0.6498 -0.5072 -0.5072 -0.4833 -0.4833 0.8823 0.8823 1.0041 1.0041 1.1349 1.1349 1.2213 1.2213 1.5043 1.5043 1.6562 1.6562 1.7334 1.7334 2.0086 2.0086 2.9329 2.9329 3.1216 3.1216 3.1869 3.1869 3.2584 3.2584 3.5601 3.5601 3.7214 3.7214 4.0242 4.0242 4.1361 4.1361 5.2873 5.2873 5.3679 5.3679 9.4521 9.4521 10.1981 10.1981 11.0115 11.0115 12.1348 12.1348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1366 0.0769 ( 7968 PWs) bands (ev): -79.3954 -79.3954 -79.3716 -79.3716 -48.2579 -48.2579 -48.2363 -48.2363 -44.0804 -44.0804 -44.0627 -44.0627 -43.3608 -43.3608 -43.3326 -43.3326 -10.9565 -10.9565 -10.8712 -10.8712 -10.5264 -10.5264 -10.4395 -10.4395 -0.8412 -0.8412 -0.7612 -0.7612 -0.4923 -0.4923 -0.4701 -0.4701 0.9095 0.9095 1.0305 1.0305 1.1042 1.1042 1.2508 1.2508 1.4366 1.4366 1.6000 1.6000 1.8481 1.8481 1.9561 1.9561 3.0202 3.0202 3.0703 3.0703 3.1783 3.1783 3.2655 3.2655 3.5513 3.5513 3.7206 3.7206 4.0227 4.0227 4.1407 4.1407 5.3124 5.3124 5.3219 5.3219 9.5694 9.5694 10.0684 10.0684 10.9974 10.9974 12.1683 12.1683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1366-0.1106 ( 7969 PWs) bands (ev): -79.3954 -79.3954 -79.3716 -79.3716 -48.2579 -48.2579 -48.2363 -48.2363 -44.0804 -44.0804 -44.0627 -44.0627 -43.3608 -43.3608 -43.3326 -43.3326 -10.9529 -10.9529 -10.8764 -10.8764 -10.5210 -10.5210 -10.4431 -10.4431 -0.8870 -0.8870 -0.7034 -0.7034 -0.4942 -0.4942 -0.4735 -0.4735 0.8956 0.8956 1.0341 1.0341 1.0987 1.0987 1.2390 1.2390 1.4594 1.4594 1.5803 1.5803 1.8341 1.8341 2.0028 2.0028 2.9637 2.9637 3.1047 3.1047 3.1981 3.1981 3.2426 3.2426 3.5492 3.5492 3.7287 3.7287 4.0592 4.0592 4.1082 4.1082 5.2761 5.2761 5.3610 5.3610 9.5689 9.5689 10.0499 10.0499 10.9958 10.9958 12.2497 12.2497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2732-0.0337 ( 7982 PWs) bands (ev): -79.3954 -79.3954 -79.3716 -79.3716 -48.2580 -48.2580 -48.2364 -48.2364 -44.0804 -44.0804 -44.0627 -44.0627 -43.3614 -43.3614 -43.3331 -43.3331 -10.8953 -10.8953 -10.8047 -10.8047 -10.5306 -10.5306 -10.4244 -10.4244 -0.8469 -0.8469 -0.6748 -0.6748 -0.5481 -0.5481 -0.5140 -0.5140 0.7424 0.7424 0.8956 0.8956 1.0574 1.0574 1.1347 1.1347 1.1842 1.1842 1.2647 1.2647 1.7863 1.7863 1.9273 1.9273 2.9809 2.9809 3.1080 3.1080 3.2182 3.2182 3.2806 3.2806 3.8106 3.8106 3.8466 3.8466 4.0204 4.0204 4.1250 4.1250 5.3207 5.3207 5.3609 5.3609 9.6240 9.6240 10.3681 10.3681 11.4064 11.4064 11.8141 11.8141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2732 0.0601 ( 7999 PWs) bands (ev): -79.3954 -79.3954 -79.3716 -79.3716 -48.2580 -48.2580 -48.2364 -48.2364 -44.0804 -44.0804 -44.0627 -44.0627 -43.3614 -43.3614 -43.3331 -43.3331 -10.8765 -10.8765 -10.8329 -10.8329 -10.5005 -10.5005 -10.4450 -10.4450 -0.8081 -0.8081 -0.7406 -0.7406 -0.5257 -0.5257 -0.5095 -0.5095 0.7430 0.7430 0.9116 0.9116 1.0755 1.0755 1.1100 1.1100 1.1694 1.1694 1.2555 1.2555 1.8182 1.8182 1.9046 1.9046 3.0375 3.0375 3.0658 3.0658 3.2080 3.2080 3.2843 3.2843 3.8018 3.8018 3.8439 3.8439 4.0100 4.0100 4.1540 4.1540 5.3090 5.3090 5.3568 5.3568 9.6251 9.6251 10.3852 10.3852 11.4196 11.4196 11.8145 11.8145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2732-0.1274 ( 7979 PWs) bands (ev): -79.3954 -79.3954 -79.3716 -79.3716 -48.2580 -48.2580 -48.2364 -48.2364 -44.0804 -44.0804 -44.0627 -44.0627 -43.3614 -43.3614 -43.3331 -43.3331 -10.8770 -10.8770 -10.8319 -10.8319 -10.5040 -10.5040 -10.4421 -10.4421 -0.8732 -0.8732 -0.6456 -0.6456 -0.5466 -0.5466 -0.5129 -0.5129 0.7627 0.7627 0.9994 0.9994 1.0314 1.0314 1.0745 1.0745 1.1415 1.1415 1.1983 1.1983 1.7895 1.7895 2.0091 2.0091 2.9616 2.9616 3.1232 3.1232 3.2273 3.2273 3.2476 3.2476 3.7979 3.7979 3.8645 3.8645 4.0318 4.0318 4.1247 4.1247 5.2918 5.2918 5.3804 5.3804 9.6235 9.6235 10.3993 10.3993 11.4646 11.4646 11.6177 11.6177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4098 0.0505 ( 7978 PWs) bands (ev): -79.3954 -79.3954 -79.3716 -79.3716 -48.2580 -48.2580 -48.2365 -48.2365 -44.0803 -44.0803 -44.0627 -44.0627 -43.3617 -43.3617 -43.3334 -43.3334 -10.8301 -10.8301 -10.8143 -10.8143 -10.4949 -10.4949 -10.4456 -10.4456 -0.8151 -0.8151 -0.7182 -0.7182 -0.5571 -0.5571 -0.5192 -0.5192 0.6663 0.6663 0.8358 0.8358 0.8981 0.8981 1.0897 1.0897 1.1266 1.1266 1.1678 1.1678 1.7920 1.7920 1.9101 1.9101 3.0331 3.0331 3.0560 3.0560 3.2467 3.2467 3.2786 3.2786 3.8469 3.8469 3.8852 3.8852 4.1147 4.1147 4.1819 4.1819 5.3363 5.3363 5.3528 5.3528 9.4780 9.4780 10.5901 10.5901 11.2976 11.2976 11.4339 11.4339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4098 0.1442 ( 7991 PWs) bands (ev): -79.3954 -79.3954 -79.3716 -79.3716 -48.2580 -48.2580 -48.2365 -48.2365 -44.0803 -44.0803 -44.0627 -44.0627 -43.3617 -43.3617 -43.3334 -43.3334 -10.8311 -10.8311 -10.8132 -10.8132 -10.4959 -10.4959 -10.4447 -10.4447 -0.8611 -0.8611 -0.6497 -0.6497 -0.5659 -0.5659 -0.5248 -0.5248 0.6677 0.6677 0.7772 0.7772 0.9445 0.9445 1.0873 1.0873 1.1254 1.1254 1.1766 1.1766 1.7340 1.7340 1.9754 1.9754 2.9955 2.9955 3.1029 3.1029 3.2179 3.2179 3.2757 3.2757 3.8472 3.8472 3.8852 3.8852 4.1158 4.1158 4.2078 4.2078 5.2998 5.2998 5.3699 5.3699 9.4871 9.4871 10.5956 10.5956 11.2954 11.2954 11.4528 11.4528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 7993 PWs) bands (ev): -79.3948 -79.3948 -79.3710 -79.3710 -48.2612 -48.2612 -48.2397 -48.2397 -44.0873 -44.0873 -44.0695 -44.0695 -43.3614 -43.3614 -43.3333 -43.3333 -10.7205 -10.7205 -10.5783 -10.5783 -10.5346 -10.5346 -10.3976 -10.3976 -0.8506 -0.8506 -0.4985 -0.4985 -0.4388 -0.4388 -0.3000 -0.3000 -0.1725 -0.1725 0.2368 0.2368 1.2487 1.2487 1.4256 1.4256 1.4376 1.4376 1.5445 1.5445 1.6499 1.6499 1.8200 1.8200 3.1422 3.1422 3.2324 3.2324 3.3478 3.3478 3.4458 3.4458 3.6879 3.6879 3.7307 3.7307 3.7887 3.7887 3.8997 3.8997 5.0290 5.0290 5.5804 5.5804 9.9867 9.9867 10.3727 10.3727 11.5401 11.5401 11.9848 11.9848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.0937 ( 7982 PWs) bands (ev): -79.3947 -79.3947 -79.3710 -79.3710 -48.2612 -48.2612 -48.2397 -48.2397 -44.0873 -44.0873 -44.0695 -44.0695 -43.3614 -43.3614 -43.3333 -43.3333 -10.7044 -10.7044 -10.6320 -10.6320 -10.4763 -10.4763 -10.4183 -10.4183 -0.8014 -0.8014 -0.6561 -0.6561 -0.3833 -0.3833 -0.2645 -0.2645 -0.0803 -0.0803 0.1472 0.1472 1.3227 1.3227 1.3961 1.3961 1.4599 1.4599 1.5108 1.5108 1.6219 1.6219 1.8254 1.8254 3.1550 3.1550 3.2605 3.2605 3.3405 3.3405 3.3949 3.3949 3.6820 3.6820 3.7305 3.7305 3.8001 3.8001 3.8984 3.8984 5.1700 5.1700 5.4458 5.4458 10.0131 10.0131 10.4068 10.4068 11.4292 11.4292 12.1230 12.1230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1366-0.0168 ( 7962 PWs) bands (ev): -79.3947 -79.3947 -79.3710 -79.3710 -48.2613 -48.2613 -48.2397 -48.2397 -44.0872 -44.0872 -44.0695 -44.0695 -43.3617 -43.3617 -43.3335 -43.3335 -10.6882 -10.6882 -10.5670 -10.5670 -10.5145 -10.5145 -10.3972 -10.3972 -0.8290 -0.8290 -0.5188 -0.5188 -0.3986 -0.3986 -0.2555 -0.2555 -0.1675 -0.1675 0.1924 0.1924 1.1281 1.1281 1.2612 1.2612 1.3028 1.3028 1.5286 1.5286 1.6133 1.6133 1.7550 1.7550 3.1785 3.1785 3.2704 3.2704 3.3582 3.3582 3.4578 3.4578 3.6636 3.6636 3.7330 3.7330 3.8200 3.8200 3.9281 3.9281 5.0815 5.0815 5.5457 5.5457 10.0155 10.0155 10.4445 10.4445 11.5577 11.5577 12.2616 12.2616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1366 0.0769 ( 7959 PWs) bands (ev): -79.3947 -79.3947 -79.3710 -79.3710 -48.2613 -48.2613 -48.2397 -48.2397 -44.0872 -44.0872 -44.0695 -44.0695 -43.3617 -43.3617 -43.3335 -43.3335 -10.6759 -10.6759 -10.6063 -10.6063 -10.4728 -10.4728 -10.4121 -10.4121 -0.7670 -0.7670 -0.6692 -0.6692 -0.3475 -0.3475 -0.2492 -0.2492 -0.0456 -0.0456 0.0897 0.0897 1.1385 1.1385 1.2744 1.2744 1.3293 1.3293 1.4888 1.4888 1.6337 1.6337 1.7340 1.7340 3.2169 3.2169 3.2629 3.2629 3.3656 3.3656 3.4024 3.4024 3.6602 3.6602 3.7163 3.7163 3.8356 3.8356 3.9316 3.9316 5.2625 5.2625 5.3773 5.3773 10.0257 10.0257 10.4716 10.4716 11.5041 11.5041 12.3506 12.3506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1366-0.1106 ( 7969 PWs) bands (ev): -79.3947 -79.3947 -79.3710 -79.3710 -48.2613 -48.2613 -48.2397 -48.2397 -44.0872 -44.0872 -44.0695 -44.0695 -43.3617 -43.3617 -43.3335 -43.3335 -10.6702 -10.6702 -10.6171 -10.6171 -10.4598 -10.4598 -10.4199 -10.4199 -0.7945 -0.7945 -0.6202 -0.6202 -0.3529 -0.3529 -0.2447 -0.2447 -0.1147 -0.1147 0.1390 0.1390 1.1430 1.1430 1.2618 1.2618 1.3582 1.3582 1.4520 1.4520 1.6686 1.6686 1.7136 1.7136 3.1863 3.1863 3.2878 3.2878 3.3593 3.3593 3.4208 3.4208 3.6588 3.6588 3.7249 3.7249 3.8356 3.8356 3.9310 3.9310 5.1411 5.1411 5.4912 5.4912 10.0114 10.0114 10.4774 10.4774 11.4753 11.4753 12.4017 12.4017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2732-0.0337 ( 7942 PWs) bands (ev): -79.3947 -79.3947 -79.3709 -79.3709 -48.2614 -48.2614 -48.2398 -48.2398 -44.0872 -44.0872 -44.0695 -44.0695 -43.3623 -43.3623 -43.3340 -43.3340 -10.6132 -10.6132 -10.5444 -10.5444 -10.4765 -10.4765 -10.4033 -10.4033 -0.7662 -0.7662 -0.5791 -0.5791 -0.3112 -0.3112 -0.1903 -0.1903 -0.1459 -0.1459 0.0772 0.0772 0.7882 0.7882 0.9774 0.9774 1.2990 1.2990 1.4056 1.4056 1.4638 1.4638 1.6559 1.6559 3.2037 3.2037 3.2810 3.2810 3.4287 3.4287 3.4862 3.4862 3.6869 3.6869 3.7468 3.7468 3.9235 3.9235 4.0505 4.0505 5.1884 5.1884 5.4489 5.4489 9.8072 9.8072 10.4389 10.4389 11.1529 11.1529 12.0395 12.0395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2732 0.0601 ( 7939 PWs) bands (ev): -79.3947 -79.3947 -79.3709 -79.3709 -48.2614 -48.2614 -48.2398 -48.2398 -44.0872 -44.0872 -44.0695 -44.0695 -43.3623 -43.3623 -43.3340 -43.3340 -10.6041 -10.6041 -10.5649 -10.5649 -10.4567 -10.4567 -10.4117 -10.4117 -0.7038 -0.7038 -0.6758 -0.6758 -0.2792 -0.2792 -0.2299 -0.2299 -0.0400 -0.0400 0.0185 0.0185 0.7645 0.7645 0.9948 0.9948 1.3215 1.3215 1.3797 1.3797 1.4680 1.4680 1.6550 1.6550 3.2249 3.2249 3.2851 3.2851 3.4266 3.4266 3.4789 3.4789 3.6739 3.6739 3.7279 3.7279 3.9343 3.9343 4.0446 4.0446 5.2845 5.2845 5.3629 5.3629 9.8125 9.8125 10.4358 10.4358 11.2009 11.2009 11.9596 11.9596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2732-0.1274 ( 7946 PWs) bands (ev): -79.3947 -79.3947 -79.3709 -79.3709 -48.2614 -48.2614 -48.2398 -48.2398 -44.0872 -44.0872 -44.0695 -44.0695 -43.3623 -43.3623 -43.3340 -43.3340 -10.5986 -10.5986 -10.5731 -10.5731 -10.4505 -10.4505 -10.4152 -10.4152 -0.7583 -0.7583 -0.5862 -0.5862 -0.2942 -0.2942 -0.2143 -0.2143 -0.1603 -0.1603 0.0964 0.0964 0.7924 0.7924 0.9643 0.9643 1.3555 1.3555 1.3909 1.3909 1.4475 1.4475 1.6393 1.6393 3.1905 3.1905 3.3227 3.3227 3.4218 3.4218 3.4756 3.4756 3.6775 3.6775 3.7367 3.7367 3.9329 3.9329 4.0484 4.0484 5.1531 5.1531 5.4909 5.4909 9.8384 9.8384 10.3969 10.3969 11.0914 11.0914 12.1028 12.1028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4098 0.0505 ( 7960 PWs) bands (ev): -79.3947 -79.3947 -79.3709 -79.3709 -48.2614 -48.2614 -48.2399 -48.2399 -44.0871 -44.0871 -44.0695 -44.0695 -43.3626 -43.3626 -43.3343 -43.3343 -10.5575 -10.5575 -10.5433 -10.5433 -10.4588 -10.4588 -10.4123 -10.4123 -0.6870 -0.6870 -0.6587 -0.6587 -0.2378 -0.2378 -0.2241 -0.2241 -0.0821 -0.0821 -0.0151 -0.0151 0.6573 0.6573 0.8263 0.8263 1.2599 1.2599 1.3809 1.3809 1.4291 1.4291 1.5812 1.5812 3.2257 3.2257 3.2636 3.2636 3.4152 3.4152 3.5151 3.5151 3.6795 3.6795 3.7793 3.7793 4.0897 4.0897 4.0977 4.0977 5.3005 5.3005 5.3336 5.3336 9.6159 9.6159 10.1824 10.1824 11.0521 11.0521 11.8117 11.8117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4098 0.1442 ( 7974 PWs) bands (ev): -79.3947 -79.3947 -79.3709 -79.3709 -48.2614 -48.2614 -48.2399 -48.2399 -44.0871 -44.0871 -44.0695 -44.0695 -43.3626 -43.3626 -43.3343 -43.3343 -10.5580 -10.5580 -10.5424 -10.5424 -10.4594 -10.4594 -10.4120 -10.4120 -0.7178 -0.7178 -0.6142 -0.6142 -0.2613 -0.2613 -0.2219 -0.2219 -0.1367 -0.1367 0.0650 0.0650 0.6202 0.6202 0.8480 0.8480 1.2376 1.2376 1.3775 1.3775 1.4501 1.4501 1.5830 1.5830 3.2084 3.2084 3.3077 3.3077 3.4261 3.4261 3.5127 3.5127 3.6568 3.6568 3.7635 3.7635 4.0874 4.0874 4.1010 4.1010 5.1979 5.1979 5.4399 5.4399 9.6182 9.6182 10.2281 10.2281 10.9509 10.9509 11.8508 11.8508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 7968 PWs) bands (ev): -79.3942 -79.3942 -79.3705 -79.3705 -48.2640 -48.2640 -48.2424 -48.2424 -44.0927 -44.0927 -44.0749 -44.0749 -43.3621 -43.3621 -43.3340 -43.3340 -10.4619 -10.4619 -10.4395 -10.4395 -10.4125 -10.4125 -10.3676 -10.3676 -1.2306 -1.2306 -1.1448 -1.1448 -0.5867 -0.5867 -0.1305 -0.1305 0.2227 0.2227 0.5572 0.5572 0.7036 0.7036 0.7908 0.7908 1.2319 1.2319 1.4036 1.4036 2.0947 2.0947 2.3989 2.3989 2.9247 2.9247 3.0292 3.0292 3.1234 3.1234 3.1461 3.1461 3.6130 3.6130 3.6838 3.6838 3.9672 3.9672 4.1496 4.1496 5.6411 5.6411 5.9478 5.9478 9.7765 9.7765 10.3910 10.3910 11.5859 11.5859 12.5590 12.5590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.0937 ( 7964 PWs) bands (ev): -79.3942 -79.3942 -79.3705 -79.3705 -48.2640 -48.2640 -48.2424 -48.2424 -44.0927 -44.0927 -44.0749 -44.0749 -43.3621 -43.3621 -43.3340 -43.3340 -10.4610 -10.4610 -10.4423 -10.4423 -10.4095 -10.4095 -10.3686 -10.3686 -1.2260 -1.2260 -1.1634 -1.1634 -0.4886 -0.4886 -0.2631 -0.2631 0.2835 0.2835 0.5056 0.5056 0.7068 0.7068 0.8333 0.8333 1.2325 1.2325 1.4001 1.4001 2.1009 2.1009 2.3937 2.3937 2.9273 2.9273 3.0295 3.0295 3.1234 3.1234 3.1460 3.1460 3.6101 3.6101 3.6645 3.6645 3.9769 3.9769 4.1474 4.1474 5.7169 5.7169 5.8740 5.8740 9.8633 9.8633 10.3657 10.3657 11.5475 11.5475 12.0141 12.0141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1366-0.0168 ( 7955 PWs) bands (ev): -79.3942 -79.3942 -79.3704 -79.3704 -48.2640 -48.2640 -48.2424 -48.2424 -44.0927 -44.0927 -44.0750 -44.0750 -43.3624 -43.3624 -43.3342 -43.3342 -10.4590 -10.4590 -10.4214 -10.4214 -10.3910 -10.3910 -10.3501 -10.3501 -1.1910 -1.1910 -1.1207 -1.1207 -0.5552 -0.5552 -0.1574 -0.1574 0.2576 0.2576 0.5790 0.5790 0.6779 0.6779 0.7593 0.7593 1.0995 1.0995 1.1255 1.1255 2.1438 2.1438 2.2804 2.2804 2.9582 2.9582 3.0296 3.0296 3.1111 3.1111 3.1453 3.1453 3.6930 3.6930 3.7538 3.7538 3.9968 3.9968 4.0951 4.0951 5.6571 5.6571 5.9199 5.9199 9.8684 9.8684 10.2779 10.2779 11.5857 11.5857 11.8775 11.8775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1366 0.0769 ( 7953 PWs) bands (ev): -79.3942 -79.3942 -79.3704 -79.3704 -48.2640 -48.2640 -48.2424 -48.2424 -44.0927 -44.0927 -44.0750 -44.0750 -43.3623 -43.3623 -43.3342 -43.3342 -10.4522 -10.4522 -10.4368 -10.4368 -10.3746 -10.3746 -10.3578 -10.3578 -1.1845 -1.1845 -1.1402 -1.1402 -0.4495 -0.4495 -0.2910 -0.2910 0.3309 0.3309 0.4945 0.4945 0.7073 0.7073 0.7804 0.7804 1.1008 1.1008 1.1295 1.1295 2.1479 2.1479 2.2765 2.2765 2.9585 2.9585 3.0287 3.0287 3.1114 3.1114 3.1470 3.1470 3.7039 3.7039 3.7286 3.7286 4.0038 4.0038 4.0897 4.0897 5.7546 5.7546 5.8250 5.8250 9.8970 9.8970 10.2650 10.2650 11.6675 11.6675 11.9211 11.9211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1366-0.1106 ( 7955 PWs) bands (ev): -79.3942 -79.3942 -79.3704 -79.3704 -48.2640 -48.2640 -48.2424 -48.2424 -44.0927 -44.0927 -44.0750 -44.0750 -43.3624 -43.3624 -43.3342 -43.3342 -10.4592 -10.4592 -10.4214 -10.4214 -10.3904 -10.3904 -10.3504 -10.3504 -1.1873 -1.1873 -1.1351 -1.1351 -0.4836 -0.4836 -0.2463 -0.2463 0.3000 0.3000 0.5301 0.5301 0.6748 0.6748 0.7990 0.7990 1.1014 1.1014 1.1229 1.1229 2.1618 2.1618 2.2633 2.2633 2.9624 2.9624 3.0264 3.0264 3.1116 3.1116 3.1468 3.1468 3.6852 3.6852 3.7418 3.7418 4.0202 4.0202 4.0797 4.0797 5.6950 5.6950 5.8914 5.8914 9.8800 9.8800 10.2680 10.2680 11.4509 11.4509 12.0877 12.0877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2732-0.0337 ( 7945 PWs) bands (ev): -79.3942 -79.3942 -79.3704 -79.3704 -48.2641 -48.2641 -48.2425 -48.2425 -44.0926 -44.0926 -44.0750 -44.0750 -43.3629 -43.3629 -43.3347 -43.3347 -10.4423 -10.4423 -10.3982 -10.3982 -10.3424 -10.3424 -10.3171 -10.3171 -1.1116 -1.1116 -1.0761 -1.0761 -0.4689 -0.4689 -0.2347 -0.2347 0.3507 0.3507 0.5647 0.5647 0.6281 0.6281 0.6607 0.6607 0.7641 0.7641 0.8608 0.8608 2.0045 2.0045 2.1478 2.1478 2.9431 2.9431 3.0160 3.0160 3.1533 3.1533 3.1637 3.1637 3.8560 3.8560 3.9306 3.9306 4.0194 4.0194 4.1409 4.1409 5.7011 5.7011 5.8503 5.8503 9.6964 9.6964 9.9704 9.9704 10.5642 10.5642 11.2218 11.2218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2732 0.0601 ( 7940 PWs) bands (ev): -79.3942 -79.3942 -79.3704 -79.3704 -48.2641 -48.2641 -48.2425 -48.2425 -44.0926 -44.0926 -44.0750 -44.0750 -43.3629 -43.3629 -43.3347 -43.3347 -10.4405 -10.4405 -10.4031 -10.4031 -10.3314 -10.3314 -10.3250 -10.3250 -1.1030 -1.1030 -1.0893 -1.0893 -0.3794 -0.3794 -0.3382 -0.3382 0.4175 0.4175 0.4704 0.4704 0.6291 0.6291 0.7027 0.7027 0.7665 0.7665 0.8692 0.8692 1.9779 1.9779 2.1678 2.1678 2.9378 2.9378 3.0165 3.0165 3.1513 3.1513 3.1697 3.1697 3.8864 3.8864 3.9221 3.9221 4.0138 4.0138 4.1203 4.1203 5.7520 5.7520 5.8002 5.8002 9.6988 9.6988 9.9718 9.9718 10.6077 10.6077 11.2570 11.2570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2732-0.1274 ( 7939 PWs) bands (ev): -79.3942 -79.3942 -79.3704 -79.3704 -48.2641 -48.2641 -48.2425 -48.2425 -44.0926 -44.0926 -44.0750 -44.0750 -43.3629 -43.3629 -43.3347 -43.3347 -10.4418 -10.4418 -10.3998 -10.3998 -10.3394 -10.3394 -10.3190 -10.3190 -1.1086 -1.1086 -1.0818 -1.0818 -0.4523 -0.4523 -0.2501 -0.2501 0.3620 0.3620 0.5644 0.5644 0.6036 0.6036 0.6589 0.6589 0.7614 0.7614 0.8827 0.8827 1.9969 1.9969 2.1527 2.1527 2.9398 2.9398 3.0174 3.0174 3.1499 3.1499 3.1708 3.1708 3.8534 3.8534 3.9433 3.9433 4.0209 4.0209 4.1244 4.1244 5.6826 5.6826 5.8785 5.8785 9.7386 9.7386 9.9443 9.9443 10.4937 10.4937 11.2193 11.2193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4098 0.0505 ( 7944 PWs) bands (ev): -79.3942 -79.3942 -79.3704 -79.3704 -48.2641 -48.2641 -48.2426 -48.2426 -44.0926 -44.0926 -44.0750 -44.0750 -43.3632 -43.3632 -43.3349 -43.3349 -10.4320 -10.4320 -10.3875 -10.3875 -10.3159 -10.3159 -10.3032 -10.3032 -1.0660 -1.0660 -1.0622 -1.0622 -0.3694 -0.3694 -0.3297 -0.3297 0.4374 0.4374 0.4740 0.4740 0.5211 0.5211 0.6255 0.6255 0.7257 0.7257 0.7471 0.7471 1.8887 1.8887 2.1114 2.1114 2.9004 2.9004 3.0320 3.0320 3.1689 3.1689 3.1803 3.1803 3.8470 3.8470 3.9954 3.9954 4.1784 4.1784 4.2125 4.2125 5.7496 5.7496 5.7884 5.7884 9.4698 9.4698 9.5531 9.5531 10.2939 10.2939 11.0805 11.0805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4098 0.1442 ( 7933 PWs) bands (ev): -79.3942 -79.3942 -79.3704 -79.3704 -48.2641 -48.2641 -48.2426 -48.2426 -44.0926 -44.0926 -44.0750 -44.0750 -43.3632 -43.3632 -43.3349 -43.3349 -10.4321 -10.4321 -10.3874 -10.3874 -10.3161 -10.3161 -10.3031 -10.3031 -1.0665 -1.0665 -1.0586 -1.0586 -0.4088 -0.4088 -0.2940 -0.2940 0.3978 0.3978 0.4968 0.4968 0.5442 0.5442 0.6283 0.6283 0.7184 0.7184 0.7543 0.7543 1.8603 1.8603 2.1298 2.1298 2.8948 2.8948 3.0322 3.0322 3.1667 3.1667 3.1877 3.1877 3.8575 3.8575 4.0199 4.0199 4.1609 4.1609 4.1966 4.1966 5.6922 5.6922 5.8438 5.8438 9.4738 9.4738 9.6272 9.6272 10.2256 10.2256 11.0535 11.0535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 4.6792 ev ! total energy = -657.58078648 Ry Harris-Foulkes estimate = -657.58078648 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -462.20510121 Ry hartree contribution = 248.88133891 Ry xc contribution = -104.79515735 Ry ewald contribution = -339.46186683 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file PdCl2.save init_run : 3.38s CPU 3.78s WALL ( 1 calls) electrons : 110.75s CPU 115.78s WALL ( 1 calls) Called by init_run: wfcinit : 2.50s CPU 2.71s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 91.65s CPU 93.85s WALL ( 11 calls) sum_band : 16.64s CPU 17.99s WALL ( 11 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.09s CPU 0.10s WALL ( 11 calls) newd : 2.40s CPU 3.58s WALL ( 11 calls) mix_rho : 0.08s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.42s WALL ( 920 calls) cegterg : 85.47s CPU 86.52s WALL ( 440 calls) Called by sum_band: sum_band:bec : 3.04s CPU 2.98s WALL ( 440 calls) addusdens : 1.74s CPU 2.92s WALL ( 11 calls) Called by *egterg: h_psi : 56.14s CPU 57.04s WALL ( 1772 calls) s_psi : 4.67s CPU 4.60s WALL ( 1772 calls) g_psi : 0.16s CPU 0.15s WALL ( 1292 calls) cdiaghg : 15.54s CPU 15.77s WALL ( 1692 calls) cegterg:over : 3.79s CPU 3.75s WALL ( 1292 calls) cegterg:upda : 2.85s CPU 2.90s WALL ( 1292 calls) cegterg:last : 1.11s CPU 1.11s WALL ( 440 calls) cdiaghg:chol : 0.95s CPU 0.92s WALL ( 1692 calls) cdiaghg:inve : 0.49s CPU 0.60s WALL ( 1692 calls) cdiaghg:para : 0.93s CPU 1.07s WALL ( 3384 calls) Called by h_psi: h_psi:vloc : 46.48s CPU 47.30s WALL ( 1772 calls) h_psi:vnl : 9.36s CPU 9.46s WALL ( 1772 calls) add_vuspsi : 5.03s CPU 5.10s WALL ( 1772 calls) General routines calbec : 5.92s CPU 5.95s WALL ( 2212 calls) fft : 0.26s CPU 0.25s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 50.47s CPU 51.47s WALL ( 422332 calls) interpolate : 0.08s CPU 0.09s WALL ( 88 calls) Parallel routines fft_scatter : 20.48s CPU 20.96s WALL ( 422755 calls) PWSCF : 1m59.79s CPU 2m 9.67s WALL This run was terminated on: 17: 0:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=