Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:16:24 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 198 85 24 11198 3180 492 Max 199 86 25 11201 3198 497 Sum 7139 3083 899 403143 114805 17823 bravais-lattice index = 14 lattice parameter (alat) = 14.7023 a.u. unit-cell volume = 1876.2947 (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)= 14.702321 celldm(2)= 1.000000 celldm(3)= 0.774408 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.647126 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.647126 0.762383 0.000000 ) a(3) = ( 0.000000 0.000000 0.774408 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.848819 -0.000000 ) b(2) = ( 0.000000 1.311676 -0.000000 ) b(3) = ( 0.000000 0.000000 1.291309 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 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 As 5.00 74.92160 As( 1.00) K 9.00 39.09830 K( 1.00) Pd 18.00 106.42000 Pd( 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 ) ( 0.3872041 ) 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 ) ( 0.3872041 ) 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 0.3228271), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6456543), wk = 0.0156250 k( 4) = ( 0.0000000 0.3279191 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.3279191 0.3228271), wk = 0.0625000 k( 6) = ( 0.0000000 0.3279191 -0.6456543), wk = 0.0312500 k( 7) = ( 0.0000000 -0.6558381 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.6558381 0.3228271), wk = 0.0312500 k( 9) = ( 0.0000000 -0.6558381 -0.6456543), wk = 0.0156250 k( 10) = ( 0.2500000 0.2122049 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.2122049 0.3228271), wk = 0.0625000 k( 12) = ( 0.2500000 0.2122049 -0.6456543), wk = 0.0312500 k( 13) = ( 0.2500000 0.5401239 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.5401239 0.3228271), wk = 0.0625000 k( 15) = ( 0.2500000 0.5401239 -0.6456543), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4436332 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4436332 0.3228271), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4436332 -0.6456543), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1157142 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1157142 0.3228271), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1157142 -0.6456543), wk = 0.0312500 k( 22) = ( -0.5000000 -0.4244097 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.4244097 0.3228271), wk = 0.0312500 k( 24) = ( -0.5000000 -0.4244097 -0.6456543), wk = 0.0156250 k( 25) = ( -0.5000000 -0.0964907 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 -0.0964907 0.3228271), wk = 0.0625000 k( 27) = ( -0.5000000 -0.0964907 -0.6456543), wk = 0.0312500 k( 28) = ( -0.5000000 -1.0802479 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -1.0802479 0.3228271), wk = 0.0312500 k( 30) = ( -0.5000000 -1.0802479 -0.6456543), 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: 403143 G-vectors FFT dimensions: ( 120, 120, 90) Smooth grid: 114805 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.36 Mb ( 812, 110) NL pseudopotentials 1.61 Mb ( 406, 260) Each V/rho on FFT grid 0.66 Mb ( 43200) Each G-vector array 0.09 Mb ( 11201) G-vector shells 0.04 Mb ( 5456) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.45 Mb ( 812, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 0.87 Mb ( 260, 2, 110) Arrays for rho mixing 5.27 Mb ( 43200, 8) Initial potential from superposition of free atoms starting charge 91.92299, renormalised to 92.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 10.9 secs per-process dynamical memory: 111.1 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 total cpu time spent up to now is 33.2 secs total energy = -835.38273374 Ry Harris-Foulkes estimate = -836.56217284 Ry estimated scf accuracy < 1.41159860 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 5.6 total cpu time spent up to now is 62.7 secs total energy = -830.49817814 Ry Harris-Foulkes estimate = -839.53882153 Ry estimated scf accuracy < 51.23669406 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 4.7 total cpu time spent up to now is 91.6 secs total energy = -836.30038502 Ry Harris-Foulkes estimate = -836.37338031 Ry estimated scf accuracy < 0.53262190 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-04, avg # of iterations = 1.0 total cpu time spent up to now is 108.0 secs total energy = -836.26537032 Ry Harris-Foulkes estimate = -836.31388646 Ry estimated scf accuracy < 0.25465852 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-04, avg # of iterations = 2.1 total cpu time spent up to now is 125.1 secs total energy = -836.26091641 Ry Harris-Foulkes estimate = -836.27625448 Ry estimated scf accuracy < 0.06253362 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-05, avg # of iterations = 4.0 total cpu time spent up to now is 145.2 secs total energy = -836.26524122 Ry Harris-Foulkes estimate = -836.26656319 Ry estimated scf accuracy < 0.00392737 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-06, avg # of iterations = 6.2 total cpu time spent up to now is 170.5 secs total energy = -836.26606957 Ry Harris-Foulkes estimate = -836.26610483 Ry estimated scf accuracy < 0.00016516 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-07, avg # of iterations = 2.6 total cpu time spent up to now is 190.0 secs total energy = -836.26606396 Ry Harris-Foulkes estimate = -836.26610042 Ry estimated scf accuracy < 0.00007569 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-08, avg # of iterations = 2.3 total cpu time spent up to now is 209.3 secs total energy = -836.26608200 Ry Harris-Foulkes estimate = -836.26608601 Ry estimated scf accuracy < 0.00001406 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 2.1 total cpu time spent up to now is 227.7 secs total energy = -836.26608403 Ry Harris-Foulkes estimate = -836.26608405 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-11, avg # of iterations = 3.7 total cpu time spent up to now is 253.9 secs total energy = -836.26608405 Ry Harris-Foulkes estimate = -836.26608412 Ry estimated scf accuracy < 0.00000021 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-11, avg # of iterations = 2.6 total cpu time spent up to now is 273.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14333 PWs) bands (ev): -77.5318 -77.5318 -77.5265 -77.5265 -46.3861 -46.3861 -46.3679 -46.3679 -42.0776 -42.0776 -42.0447 -42.0447 -41.7545 -41.7545 -41.7173 -41.7173 -24.5381 -24.5381 -24.5202 -24.5202 -24.1293 -24.1293 -24.1255 -24.1255 -8.2665 -8.2665 -8.2128 -8.2128 -8.0314 -8.0314 -8.0129 -8.0129 -7.9821 -7.9821 -7.9145 -7.9145 -7.8149 -7.8149 -7.8147 -7.8147 -7.6076 -7.6076 -7.5767 -7.5767 -7.5742 -7.5742 -7.5576 -7.5576 -5.8840 -5.8840 -5.1601 -5.1601 -2.5481 -2.5481 -2.2302 -2.2302 1.4421 1.4421 2.1449 2.1449 2.3016 2.3016 2.9059 2.9059 3.0747 3.0747 3.1674 3.1674 3.5695 3.5695 4.1671 4.1671 4.2851 4.2851 4.2889 4.2889 4.3963 4.3963 4.5802 4.5802 4.6749 4.6749 4.9533 4.9533 5.3354 5.3354 5.7439 5.7439 6.0014 6.0014 6.4470 6.4470 7.6708 7.6708 7.8454 7.8454 8.0133 8.0133 8.1273 8.1273 9.5613 9.5613 9.8754 9.8754 10.4194 10.4194 10.5387 10.5387 11.1350 11.1350 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 0.3228 ( 14344 PWs) bands (ev): -77.5310 -77.5310 -77.5272 -77.5272 -46.3834 -46.3834 -46.3706 -46.3706 -42.0726 -42.0726 -42.0493 -42.0493 -41.7494 -41.7494 -41.7231 -41.7231 -24.5354 -24.5354 -24.5228 -24.5228 -24.1288 -24.1288 -24.1261 -24.1261 -8.2647 -8.2647 -8.2268 -8.2268 -8.0297 -8.0297 -8.0127 -8.0127 -7.9709 -7.9709 -7.9322 -7.9322 -7.8211 -7.8211 -7.8085 -7.8085 -7.6137 -7.6137 -7.5859 -7.5859 -7.5738 -7.5738 -7.5659 -7.5659 -5.7479 -5.7479 -5.2373 -5.2373 -2.5147 -2.5147 -2.2919 -2.2919 1.6622 1.6622 2.2253 2.2253 2.4941 2.4941 2.9242 2.9242 3.0194 3.0194 3.1609 3.1609 3.4869 3.4869 3.7280 3.7280 3.8986 3.8986 4.0984 4.0984 4.4981 4.4981 4.5518 4.5518 4.8812 4.8812 4.9605 4.9605 5.2752 5.2752 5.7555 5.7555 5.9348 5.9348 6.1091 6.1091 7.9574 7.9574 8.2245 8.2245 8.7319 8.7319 8.8000 8.8000 9.5993 9.5993 9.8979 9.8979 9.9032 9.9032 10.4964 10.4964 10.8754 10.8754 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 0.0000-0.6457 ( 14332 PWs) bands (ev): -77.5291 -77.5291 -77.5291 -77.5291 -46.3770 -46.3770 -46.3770 -46.3770 -42.0608 -42.0608 -42.0608 -42.0608 -41.7365 -41.7365 -41.7365 -41.7365 -24.5291 -24.5291 -24.5291 -24.5291 -24.1274 -24.1274 -24.1274 -24.1274 -8.2516 -8.2516 -8.2516 -8.2516 -8.0182 -8.0182 -8.0182 -8.0182 -7.9585 -7.9585 -7.9585 -7.9585 -7.8142 -7.8142 -7.8142 -7.8142 -7.6102 -7.6102 -7.6102 -7.6102 -7.5693 -7.5693 -7.5693 -7.5693 -5.4644 -5.4644 -5.4644 -5.4644 -2.4172 -2.4172 -2.4172 -2.4172 2.1737 2.1737 2.1737 2.1737 2.7906 2.7906 2.7906 2.7906 3.0403 3.0403 3.0403 3.0403 3.2162 3.2162 3.2162 3.2162 4.0336 4.0336 4.0336 4.0336 4.4634 4.4634 4.4634 4.4634 4.9142 4.9142 4.9142 4.9142 5.3088 5.3088 5.3088 5.3088 6.1197 6.1197 6.1197 6.1197 8.3168 8.3168 8.3168 8.3168 9.2704 9.2704 9.2704 9.2704 10.0428 10.0428 10.0428 10.0428 10.6388 10.6388 10.6388 10.6388 10.7026 10.7026 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 0.3279-0.0000 ( 14338 PWs) bands (ev): -77.5318 -77.5318 -77.5265 -77.5265 -46.3861 -46.3861 -46.3679 -46.3679 -42.0776 -42.0776 -42.0447 -42.0447 -41.7545 -41.7545 -41.7173 -41.7173 -24.5377 -24.5377 -24.5201 -24.5201 -24.1291 -24.1291 -24.1264 -24.1264 -8.2656 -8.2656 -8.2124 -8.2124 -8.0359 -8.0359 -8.0137 -8.0137 -7.9627 -7.9627 -7.9123 -7.9123 -7.8425 -7.8425 -7.8020 -7.8020 -7.6126 -7.6126 -7.5897 -7.5897 -7.5673 -7.5673 -7.5599 -7.5599 -5.8274 -5.8274 -5.1589 -5.1589 -2.6275 -2.6275 -2.3693 -2.3693 1.6436 1.6436 2.1448 2.1448 2.4396 2.4396 2.9019 2.9019 2.9610 2.9610 3.5487 3.5487 3.6537 3.6537 4.1240 4.1240 4.2741 4.2741 4.2822 4.2822 4.3613 4.3613 4.5899 4.5899 4.6907 4.6907 4.9638 4.9638 5.5080 5.5080 5.6231 5.6231 5.7896 5.7896 6.4865 6.4865 7.6408 7.6408 7.7774 7.7774 8.1618 8.1618 8.2035 8.2035 8.8770 8.8770 9.5215 9.5215 9.7726 9.7726 10.3937 10.3937 10.5956 10.5956 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 0.3279 0.3228 ( 14362 PWs) bands (ev): -77.5310 -77.5310 -77.5272 -77.5272 -46.3834 -46.3834 -46.3706 -46.3706 -42.0726 -42.0726 -42.0493 -42.0493 -41.7494 -41.7494 -41.7231 -41.7231 -24.5351 -24.5351 -24.5226 -24.5226 -24.1286 -24.1286 -24.1267 -24.1267 -8.2637 -8.2637 -8.2257 -8.2257 -8.0355 -8.0355 -8.0077 -8.0077 -7.9573 -7.9573 -7.9254 -7.9254 -7.8445 -7.8445 -7.8031 -7.8031 -7.6190 -7.6190 -7.6003 -7.6003 -7.5731 -7.5731 -7.5565 -7.5565 -5.7062 -5.7062 -5.2335 -5.2335 -2.5893 -2.5893 -2.4061 -2.4061 1.8453 1.8453 2.2392 2.2392 2.6027 2.6027 2.9721 2.9721 3.0110 3.0110 3.2920 3.2920 3.5093 3.5093 3.7212 3.7212 3.9136 3.9136 4.0807 4.0807 4.5081 4.5081 4.6377 4.6377 4.8586 4.8586 5.0522 5.0522 5.4319 5.4319 5.7299 5.7299 5.8452 5.8452 6.0326 6.0326 7.6783 7.6783 7.9378 7.9378 8.5448 8.5448 9.0391 9.0391 9.1710 9.1710 9.5104 9.5104 10.0457 10.0457 10.4156 10.4156 10.4493 10.4493 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 0.3279-0.6457 ( 14376 PWs) bands (ev): -77.5291 -77.5291 -77.5291 -77.5291 -46.3770 -46.3770 -46.3770 -46.3770 -42.0608 -42.0608 -42.0608 -42.0608 -41.7365 -41.7365 -41.7365 -41.7365 -24.5289 -24.5289 -24.5289 -24.5289 -24.1277 -24.1277 -24.1277 -24.1277 -8.2547 -8.2547 -8.2457 -8.2457 -8.0276 -8.0276 -8.0087 -8.0087 -7.9577 -7.9577 -7.9346 -7.9346 -7.8452 -7.8452 -7.8054 -7.8054 -7.6257 -7.6257 -7.6086 -7.6086 -7.5775 -7.5775 -7.5539 -7.5539 -5.4475 -5.4475 -5.4472 -5.4472 -2.4972 -2.4972 -2.4970 -2.4970 2.2822 2.2822 2.2957 2.2957 2.8626 2.8626 2.8748 2.8748 3.0621 3.0621 3.0979 3.0979 3.1899 3.1899 3.2371 3.2371 3.9772 3.9772 3.9832 3.9832 4.4674 4.4674 4.4756 4.4756 5.0925 5.0925 5.1039 5.1039 5.3960 5.3960 5.4271 5.4271 5.9411 5.9411 5.9773 5.9773 7.8891 7.8891 7.9049 7.9049 9.1332 9.1332 9.1560 9.1560 9.8392 9.8392 9.8397 9.8397 10.3146 10.3146 10.3190 10.3190 10.5995 10.6005 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 = 0.0000-0.6558 0.0000 ( 14326 PWs) bands (ev): -77.5318 -77.5318 -77.5265 -77.5265 -46.3861 -46.3861 -46.3679 -46.3679 -42.0776 -42.0776 -42.0447 -42.0447 -41.7545 -41.7545 -41.7173 -41.7173 -24.5374 -24.5374 -24.5199 -24.5199 -24.1281 -24.1281 -24.1279 -24.1279 -8.2643 -8.2643 -8.2131 -8.2131 -8.0384 -8.0384 -8.0086 -8.0086 -7.9610 -7.9610 -7.9090 -7.9090 -7.8296 -7.8296 -7.8235 -7.8235 -7.6071 -7.6071 -7.6070 -7.6070 -7.5643 -7.5643 -7.5587 -7.5587 -5.7718 -5.7718 -5.1592 -5.1592 -2.7037 -2.7037 -2.4960 -2.4960 1.8041 1.8041 2.1448 2.1448 2.6269 2.6269 2.8885 2.8885 2.9370 2.9370 3.6335 3.6335 3.9121 3.9121 4.1163 4.1163 4.2791 4.2791 4.3075 4.3075 4.3851 4.3851 4.5938 4.5938 4.7081 4.7081 4.9731 4.9731 5.4925 5.4925 5.6171 5.6171 5.8922 5.8922 6.5108 6.5108 7.2464 7.2464 7.3793 7.3793 7.6128 7.6128 8.5241 8.5241 8.6678 8.6678 9.5560 9.5560 10.0667 10.0667 10.1121 10.1121 10.3134 10.3134 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 = 0.0000-0.6558 0.3228 ( 14364 PWs) bands (ev): -77.5310 -77.5310 -77.5273 -77.5273 -46.3834 -46.3834 -46.3706 -46.3706 -42.0726 -42.0726 -42.0493 -42.0493 -41.7494 -41.7494 -41.7231 -41.7231 -24.5348 -24.5348 -24.5225 -24.5225 -24.1280 -24.1280 -24.1279 -24.1279 -8.2621 -8.2621 -8.2263 -8.2263 -8.0362 -8.0362 -8.0028 -8.0028 -7.9553 -7.9553 -7.9212 -7.9212 -7.8328 -7.8328 -7.8249 -7.8249 -7.6181 -7.6181 -7.6111 -7.6111 -7.5689 -7.5689 -7.5556 -7.5556 -5.6655 -5.6655 -5.2311 -5.2311 -2.6604 -2.6604 -2.5113 -2.5113 2.0072 2.0072 2.2374 2.2374 2.7638 2.7638 2.9403 2.9403 3.0040 3.0040 3.4479 3.4479 3.5418 3.5418 3.7626 3.7626 3.8912 3.8912 4.0734 4.0734 4.4630 4.4630 4.8232 4.8232 4.9158 4.9158 5.1141 5.1141 5.6376 5.6376 5.6821 5.6821 5.8204 5.8204 6.0565 6.0565 7.3822 7.3822 7.5261 7.5261 7.6377 7.6377 8.8116 8.8116 9.3564 9.3564 9.5959 9.5959 9.6366 9.6366 10.4425 10.4425 10.9488 10.9488 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 = 0.0000-0.6558-0.6457 ( 14368 PWs) bands (ev): -77.5291 -77.5291 -77.5291 -77.5291 -46.3770 -46.3770 -46.3770 -46.3770 -42.0608 -42.0608 -42.0608 -42.0608 -41.7365 -41.7365 -41.7365 -41.7365 -24.5286 -24.5286 -24.5286 -24.5286 -24.1279 -24.1279 -24.1279 -24.1279 -8.2496 -8.2496 -8.2496 -8.2496 -8.0175 -8.0175 -8.0175 -8.0175 -7.9393 -7.9393 -7.9393 -7.9393 -7.8320 -7.8320 -7.8320 -7.8320 -7.6223 -7.6223 -7.6223 -7.6223 -7.5621 -7.5621 -7.5621 -7.5621 -5.4316 -5.4316 -5.4316 -5.4316 -2.5719 -2.5719 -2.5719 -2.5719 2.3741 2.3741 2.3741 2.3741 2.9786 2.9786 2.9786 2.9786 3.1063 3.1063 3.1063 3.1063 3.2223 3.2223 3.2223 3.2223 3.9155 3.9155 3.9155 3.9155 4.4824 4.4824 4.4824 4.4824 5.3697 5.3697 5.3697 5.3697 5.4927 5.4927 5.4927 5.4927 5.9305 5.9305 5.9305 5.9305 7.3906 7.3906 7.3906 7.3906 8.3230 8.3230 8.3230 8.3230 9.9388 9.9388 9.9388 9.9388 10.4413 10.4413 10.4413 10.4413 10.9894 10.9894 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 0.2122-0.0000 ( 14338 PWs) bands (ev): -77.5318 -77.5318 -77.5265 -77.5265 -46.3861 -46.3861 -46.3679 -46.3679 -42.0776 -42.0776 -42.0447 -42.0447 -41.7545 -41.7545 -41.7173 -41.7173 -24.5377 -24.5377 -24.5201 -24.5201 -24.1291 -24.1291 -24.1264 -24.1264 -8.2656 -8.2656 -8.2124 -8.2124 -8.0359 -8.0359 -8.0137 -8.0137 -7.9627 -7.9627 -7.9123 -7.9123 -7.8425 -7.8425 -7.8020 -7.8020 -7.6126 -7.6126 -7.5897 -7.5897 -7.5673 -7.5673 -7.5599 -7.5599 -5.8274 -5.8274 -5.1589 -5.1589 -2.6275 -2.6275 -2.3693 -2.3693 1.6436 1.6436 2.1448 2.1448 2.4396 2.4396 2.9019 2.9019 2.9610 2.9610 3.5487 3.5487 3.6537 3.6537 4.1240 4.1240 4.2741 4.2741 4.2822 4.2822 4.3613 4.3613 4.5899 4.5899 4.6907 4.6907 4.9638 4.9638 5.5080 5.5080 5.6231 5.6231 5.7896 5.7896 6.4865 6.4865 7.6408 7.6408 7.7774 7.7774 8.1618 8.1618 8.2035 8.2035 8.8770 8.8770 9.5215 9.5215 9.7726 9.7726 10.3937 10.3937 10.5955 10.5955 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 0.2122 0.3228 ( 14362 PWs) bands (ev): -77.5310 -77.5310 -77.5272 -77.5272 -46.3834 -46.3834 -46.3706 -46.3706 -42.0726 -42.0726 -42.0493 -42.0493 -41.7494 -41.7494 -41.7231 -41.7231 -24.5351 -24.5351 -24.5226 -24.5226 -24.1286 -24.1286 -24.1267 -24.1267 -8.2637 -8.2637 -8.2257 -8.2257 -8.0355 -8.0355 -8.0077 -8.0077 -7.9573 -7.9573 -7.9254 -7.9254 -7.8445 -7.8445 -7.8031 -7.8031 -7.6190 -7.6190 -7.6003 -7.6003 -7.5731 -7.5731 -7.5565 -7.5565 -5.7062 -5.7062 -5.2335 -5.2335 -2.5893 -2.5893 -2.4061 -2.4061 1.8453 1.8453 2.2392 2.2392 2.6027 2.6027 2.9721 2.9721 3.0110 3.0110 3.2920 3.2920 3.5093 3.5093 3.7212 3.7212 3.9136 3.9136 4.0807 4.0807 4.5081 4.5081 4.6377 4.6377 4.8586 4.8586 5.0522 5.0522 5.4319 5.4319 5.7299 5.7299 5.8452 5.8452 6.0325 6.0325 7.6783 7.6783 7.9379 7.9379 8.5448 8.5448 9.0391 9.0391 9.1710 9.1710 9.5104 9.5104 10.0457 10.0457 10.4156 10.4156 10.4493 10.4493 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 0.2122-0.6457 ( 14376 PWs) bands (ev): -77.5291 -77.5291 -77.5291 -77.5291 -46.3770 -46.3770 -46.3770 -46.3770 -42.0608 -42.0608 -42.0608 -42.0608 -41.7365 -41.7365 -41.7365 -41.7365 -24.5289 -24.5289 -24.5289 -24.5289 -24.1277 -24.1277 -24.1277 -24.1277 -8.2547 -8.2547 -8.2457 -8.2457 -8.0276 -8.0276 -8.0087 -8.0087 -7.9577 -7.9577 -7.9346 -7.9346 -7.8452 -7.8452 -7.8054 -7.8054 -7.6257 -7.6257 -7.6086 -7.6086 -7.5775 -7.5775 -7.5539 -7.5539 -5.4475 -5.4475 -5.4472 -5.4472 -2.4972 -2.4972 -2.4970 -2.4970 2.2822 2.2822 2.2957 2.2957 2.8626 2.8626 2.8748 2.8748 3.0621 3.0621 3.0979 3.0979 3.1899 3.1899 3.2372 3.2372 3.9772 3.9772 3.9832 3.9832 4.4674 4.4674 4.4756 4.4756 5.0925 5.0925 5.1039 5.1039 5.3960 5.3960 5.4272 5.4272 5.9411 5.9411 5.9773 5.9773 7.8891 7.8891 7.9049 7.9049 9.1332 9.1332 9.1560 9.1560 9.8393 9.8393 9.8397 9.8397 10.3146 10.3147 10.3190 10.3190 10.5995 10.5995 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 0.5401-0.0000 ( 14335 PWs) bands (ev): -77.5318 -77.5318 -77.5265 -77.5265 -46.3861 -46.3861 -46.3679 -46.3679 -42.0776 -42.0776 -42.0447 -42.0447 -41.7545 -41.7545 -41.7173 -41.7173 -24.5374 -24.5374 -24.5199 -24.5199 -24.1281 -24.1281 -24.1279 -24.1279 -8.2644 -8.2644 -8.2131 -8.2131 -8.0389 -8.0389 -8.0079 -8.0079 -7.9611 -7.9611 -7.9090 -7.9090 -7.8305 -7.8305 -7.8228 -7.8228 -7.6078 -7.6078 -7.6063 -7.6063 -7.5655 -7.5655 -7.5575 -7.5575 -5.7719 -5.7719 -5.1591 -5.1591 -2.7035 -2.7035 -2.4963 -2.4963 1.8072 1.8072 2.1448 2.1448 2.6269 2.6269 2.8832 2.8832 2.9327 2.9327 3.6198 3.6198 3.9226 3.9226 4.1310 4.1310 4.2784 4.2784 4.3117 4.3117 4.3991 4.3991 4.5938 4.5938 4.7084 4.7084 4.9733 4.9733 5.4662 5.4662 5.5962 5.5962 5.8889 5.8889 6.5235 6.5235 7.2157 7.2157 7.4282 7.4282 7.6170 7.6170 8.5984 8.5984 8.7960 8.7960 9.1225 9.1225 9.9978 9.9978 10.3353 10.3353 10.6657 10.6657 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 0.5401 0.3228 ( 14393 PWs) bands (ev): -77.5310 -77.5310 -77.5273 -77.5273 -46.3834 -46.3834 -46.3706 -46.3706 -42.0726 -42.0726 -42.0493 -42.0493 -41.7494 -41.7494 -41.7231 -41.7231 -24.5348 -24.5348 -24.5225 -24.5225 -24.1280 -24.1280 -24.1279 -24.1279 -8.2622 -8.2622 -8.2263 -8.2263 -8.0371 -8.0371 -8.0010 -8.0010 -7.9563 -7.9563 -7.9214 -7.9214 -7.8305 -7.8305 -7.8270 -7.8270 -7.6182 -7.6182 -7.6110 -7.6110 -7.5691 -7.5691 -7.5555 -7.5555 -5.6655 -5.6655 -5.2310 -5.2310 -2.6604 -2.6604 -2.5113 -2.5113 2.0082 2.0082 2.2326 2.2326 2.7642 2.7642 2.9424 2.9424 3.0186 3.0186 3.4483 3.4483 3.5376 3.5376 3.7604 3.7604 3.8806 3.8806 4.0487 4.0487 4.4849 4.4849 4.8190 4.8190 4.9159 4.9159 5.1223 5.1223 5.6421 5.6421 5.7186 5.7186 5.8171 5.8171 6.0412 6.0412 7.3565 7.3565 7.5305 7.5305 7.5745 7.5745 8.7444 8.7444 9.3439 9.3439 9.8384 9.8384 10.2559 10.2559 10.2693 10.2693 10.4709 10.4709 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 0.5401-0.6457 ( 14390 PWs) bands (ev): -77.5291 -77.5291 -77.5291 -77.5291 -46.3770 -46.3770 -46.3770 -46.3770 -42.0608 -42.0608 -42.0608 -42.0608 -41.7365 -41.7365 -41.7365 -41.7365 -24.5286 -24.5286 -24.5286 -24.5286 -24.1279 -24.1279 -24.1279 -24.1279 -8.2514 -8.2514 -8.2479 -8.2479 -8.0267 -8.0267 -8.0047 -8.0047 -7.9521 -7.9521 -7.9297 -7.9297 -7.8344 -7.8344 -7.8298 -7.8298 -7.6237 -7.6237 -7.6209 -7.6209 -7.5631 -7.5631 -7.5611 -7.5611 -5.4317 -5.4317 -5.4315 -5.4315 -2.5721 -2.5721 -2.5717 -2.5717 2.3730 2.3730 2.3772 2.3772 2.9629 2.9629 2.9852 2.9852 3.0961 3.0961 3.1290 3.1290 3.2122 3.2122 3.2191 3.2191 3.9014 3.9014 3.9385 3.9385 4.4623 4.4623 4.5027 4.5027 5.3813 5.3813 5.3885 5.3885 5.5373 5.5373 5.5884 5.5884 5.7864 5.7864 5.8274 5.8274 7.4288 7.4288 7.4525 7.4525 8.3709 8.3709 8.3847 8.3847 9.6221 9.6221 9.6316 9.6316 10.8067 10.8067 10.8101 10.8101 11.0706 11.0708 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 = 0.2500-0.4436 0.0000 ( 14358 PWs) bands (ev): -77.5318 -77.5318 -77.5265 -77.5265 -46.3861 -46.3861 -46.3679 -46.3679 -42.0776 -42.0776 -42.0447 -42.0447 -41.7545 -41.7545 -41.7173 -41.7173 -24.5375 -24.5375 -24.5203 -24.5203 -24.1289 -24.1289 -24.1265 -24.1265 -8.2658 -8.2658 -8.2142 -8.2142 -8.0407 -8.0407 -8.0139 -8.0139 -7.9547 -7.9547 -7.9214 -7.9214 -7.8460 -7.8460 -7.7965 -7.7965 -7.6134 -7.6134 -7.5919 -7.5919 -7.5661 -7.5661 -7.5614 -7.5614 -5.7799 -5.7799 -5.1957 -5.1957 -2.6265 -2.6265 -2.3649 -2.3649 1.7522 1.7522 2.1481 2.1481 2.4153 2.4153 2.9067 2.9067 2.9508 2.9508 3.5104 3.5104 3.6689 3.6689 4.0596 4.0596 4.1995 4.1995 4.2783 4.2783 4.2945 4.2945 4.5357 4.5357 4.6766 4.6766 4.9640 4.9640 5.4171 5.4171 5.4710 5.4710 5.5942 5.5942 6.5205 6.5205 7.8833 7.8833 7.9474 7.9474 8.4983 8.4983 8.5760 8.5760 9.2175 9.2175 9.9630 9.9630 10.2336 10.2336 10.2898 10.2898 10.4155 10.4155 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 = 0.2500-0.4436 0.3228 ( 14352 PWs) bands (ev): -77.5310 -77.5310 -77.5272 -77.5272 -46.3834 -46.3834 -46.3706 -46.3706 -42.0726 -42.0726 -42.0493 -42.0493 -41.7494 -41.7494 -41.7231 -41.7231 -24.5350 -24.5350 -24.5228 -24.5228 -24.1285 -24.1285 -24.1269 -24.1269 -8.2646 -8.2646 -8.2273 -8.2273 -8.0494 -8.0494 -8.0016 -8.0016 -7.9540 -7.9540 -7.9280 -7.9280 -7.8430 -7.8430 -7.8016 -7.8016 -7.6206 -7.6206 -7.5982 -7.5982 -7.5733 -7.5733 -7.5564 -7.5564 -5.6718 -5.6718 -5.2554 -5.2554 -2.5878 -2.5878 -2.4016 -2.4016 1.9154 1.9154 2.1586 2.1586 2.5762 2.5762 2.9806 2.9806 3.0256 3.0256 3.3067 3.3067 3.4437 3.4437 3.6457 3.6457 3.9083 3.9083 4.0774 4.0774 4.4934 4.4934 4.6634 4.6634 4.7809 4.7809 5.1333 5.1333 5.3809 5.3809 5.7596 5.7596 5.8898 5.8898 6.0480 6.0480 7.6424 7.6424 7.8685 7.8685 8.6346 8.6346 9.0467 9.0467 9.3410 9.3410 9.6887 9.6887 10.2390 10.2390 10.4178 10.4178 10.5719 10.5719 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 = 0.2500-0.4436-0.6457 ( 14376 PWs) bands (ev): -77.5291 -77.5291 -77.5291 -77.5291 -46.3770 -46.3770 -46.3770 -46.3770 -42.0608 -42.0608 -42.0608 -42.0608 -41.7365 -41.7365 -41.7365 -41.7365 -24.5289 -24.5289 -24.5288 -24.5288 -24.1277 -24.1277 -24.1277 -24.1277 -8.2587 -8.2587 -8.2457 -8.2457 -8.0477 -8.0477 -8.0080 -8.0080 -7.9391 -7.9391 -7.9362 -7.9362 -7.8435 -7.8435 -7.8074 -7.8074 -7.6259 -7.6259 -7.6067 -7.6067 -7.5780 -7.5780 -7.5526 -7.5526 -5.4403 -5.4403 -5.4398 -5.4398 -2.4939 -2.4939 -2.4937 -2.4937 2.1884 2.1884 2.1995 2.1995 2.8907 2.8907 2.9114 2.9114 3.0620 3.0620 3.0868 3.0868 3.1588 3.1588 3.2289 3.2289 3.9665 3.9665 4.0093 4.0093 4.4454 4.4454 4.4944 4.4944 5.0724 5.0724 5.0872 5.0872 5.6129 5.6129 5.6189 5.6189 6.0604 6.0604 6.0705 6.0705 7.6002 7.6002 7.6048 7.6048 8.9108 8.9108 8.9267 8.9267 9.4200 9.4200 9.4372 9.4372 10.6853 10.6853 10.7083 10.7084 10.9833 10.9836 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 = 0.2500-0.1157-0.0000 ( 14337 PWs) bands (ev): -77.5318 -77.5318 -77.5265 -77.5265 -46.3861 -46.3861 -46.3679 -46.3679 -42.0776 -42.0776 -42.0447 -42.0447 -41.7545 -41.7545 -41.7173 -41.7173 -24.5379 -24.5379 -24.5204 -24.5204 -24.1292 -24.1292 -24.1257 -24.1257 -8.2660 -8.2660 -8.2147 -8.2147 -8.0301 -8.0301 -8.0141 -8.0141 -7.9812 -7.9812 -7.9199 -7.9199 -7.8196 -7.8196 -7.8099 -7.8099 -7.6063 -7.6063 -7.5873 -7.5873 -7.5697 -7.5697 -7.5590 -7.5590 -5.8360 -5.8360 -5.1935 -5.1935 -2.5482 -2.5482 -2.2284 -2.2284 1.5354 1.5354 2.1480 2.1480 2.2789 2.2789 2.9196 2.9196 3.0958 3.0958 3.1120 3.1120 3.6219 3.6219 4.0777 4.0777 4.1887 4.1887 4.2727 4.2727 4.2985 4.2985 4.5267 4.5267 4.6701 4.6701 4.9525 4.9525 5.2798 5.2798 5.5923 5.5923 5.7857 5.7857 6.4877 6.4877 7.9915 7.9915 8.1440 8.1440 8.3367 8.3367 8.5660 8.5660 9.8086 9.8086 10.0362 10.0362 10.3740 10.3740 10.7098 10.7098 10.9808 10.9808 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 = 0.2500-0.1157 0.3228 ( 14360 PWs) bands (ev): -77.5310 -77.5310 -77.5272 -77.5272 -46.3834 -46.3834 -46.3706 -46.3706 -42.0726 -42.0726 -42.0493 -42.0493 -41.7494 -41.7494 -41.7231 -41.7231 -24.5353 -24.5353 -24.5229 -24.5229 -24.1287 -24.1287 -24.1262 -24.1262 -8.2646 -8.2646 -8.2284 -8.2284 -8.0415 -8.0415 -8.0055 -8.0055 -7.9736 -7.9736 -7.9290 -7.9290 -7.8205 -7.8205 -7.8101 -7.8101 -7.6160 -7.6160 -7.5867 -7.5867 -7.5746 -7.5746 -7.5634 -7.5634 -5.7128 -5.7128 -5.2566 -5.2566 -2.5143 -2.5143 -2.2898 -2.2898 1.7116 1.7116 2.1645 2.1645 2.4717 2.4717 2.9449 2.9449 3.0160 3.0160 3.1745 3.1745 3.4222 3.4222 3.6269 3.6269 3.9295 3.9295 4.1062 4.1062 4.5051 4.5051 4.5363 4.5363 4.7683 4.7683 5.0501 5.0501 5.2694 5.2694 5.8412 5.8412 5.9131 5.9131 6.1321 6.1321 7.8017 7.8017 8.3840 8.3840 8.6811 8.6811 8.9055 8.9055 9.7469 9.7469 10.0798 10.0798 10.4414 10.4414 10.5086 10.5086 10.8990 10.8990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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3.9121 3.9121 4.1163 4.1163 4.2791 4.2791 4.3075 4.3075 4.3851 4.3851 4.5938 4.5938 4.7081 4.7081 4.9731 4.9731 5.4925 5.4925 5.6171 5.6171 5.8922 5.8922 6.5108 6.5108 7.2464 7.2464 7.3793 7.3793 7.6128 7.6128 8.5241 8.5241 8.6678 8.6678 9.5560 9.5560 10.0667 10.0667 10.1121 10.1121 10.3134 10.3134 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 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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 =-0.5000-0.4244-0.6457 ( 14368 PWs) bands (ev): -77.5291 -77.5291 -77.5291 -77.5291 -46.3770 -46.3770 -46.3770 -46.3770 -42.0608 -42.0608 -42.0608 -42.0608 -41.7365 -41.7365 -41.7365 -41.7365 -24.5286 -24.5286 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-2.3649 1.7522 1.7522 2.1481 2.1481 2.4153 2.4153 2.9067 2.9067 2.9508 2.9508 3.5104 3.5104 3.6689 3.6689 4.0596 4.0596 4.1995 4.1995 4.2783 4.2783 4.2945 4.2945 4.5357 4.5357 4.6766 4.6766 4.9640 4.9640 5.4171 5.4171 5.4710 5.4710 5.5942 5.5942 6.5205 6.5205 7.8833 7.8833 7.9474 7.9474 8.4983 8.4983 8.5760 8.5760 9.2175 9.2175 9.9630 9.9630 10.2336 10.2336 10.2897 10.2897 10.4155 10.4155 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 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9.0467 9.0467 9.3410 9.3410 9.6887 9.6887 10.2390 10.2390 10.4178 10.4178 10.5719 10.5719 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 =-0.5000-0.0965-0.6457 ( 14376 PWs) bands (ev): -77.5291 -77.5291 -77.5291 -77.5291 -46.3770 -46.3770 -46.3770 -46.3770 -42.0608 -42.0608 -42.0608 -42.0608 -41.7365 -41.7365 -41.7365 -41.7365 -24.5289 -24.5289 -24.5288 -24.5288 -24.1277 -24.1277 -24.1277 -24.1277 -8.2587 -8.2587 -8.2457 -8.2457 -8.0477 -8.0477 -8.0080 -8.0080 -7.9391 -7.9391 -7.9362 -7.9362 -7.8435 -7.8435 -7.8074 -7.8074 -7.6259 -7.6259 -7.6067 -7.6067 -7.5780 -7.5780 -7.5526 -7.5526 -5.4403 -5.4403 -5.4398 -5.4398 -2.4939 -2.4939 -2.4937 -2.4937 2.1884 2.1884 2.1995 2.1995 2.8907 2.8907 2.9114 2.9114 3.0620 3.0620 3.0868 3.0868 3.1588 3.1588 3.2289 3.2289 3.9665 3.9665 4.0093 4.0093 4.4454 4.4454 4.4944 4.4944 5.0724 5.0724 5.0872 5.0872 5.6129 5.6129 5.6189 5.6189 6.0604 6.0604 6.0705 6.0705 7.6002 7.6002 7.6048 7.6048 8.9108 8.9108 8.9267 8.9267 9.4200 9.4200 9.4372 9.4372 10.6852 10.6853 10.7083 10.7083 10.9833 10.9836 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 =-0.5000-1.0802 0.0000 ( 14380 PWs) bands (ev): -77.5318 -77.5318 -77.5265 -77.5265 -46.3861 -46.3861 -46.3679 -46.3679 -42.0776 -42.0776 -42.0447 -42.0447 -41.7545 -41.7545 -41.7173 -41.7173 -24.5377 -24.5377 -24.5206 -24.5206 -24.1291 -24.1291 -24.1258 -24.1258 -8.2654 -8.2654 -8.2167 -8.2167 -8.0287 -8.0287 -8.0135 -8.0135 -7.9825 -7.9825 -7.9243 -7.9243 -7.8240 -7.8240 -7.8061 -7.8061 -7.6048 -7.6048 -7.5962 -7.5962 -7.5665 -7.5665 -7.5602 -7.5602 -5.7830 -5.7830 -5.2322 -5.2322 -2.5484 -2.5484 -2.2266 -2.2266 1.6435 1.6435 2.1511 2.1511 2.2605 2.2605 2.9337 2.9337 3.0329 3.0329 3.1251 3.1251 3.6615 3.6615 3.8803 3.8803 4.2066 4.2066 4.2366 4.2366 4.2893 4.2893 4.4430 4.4430 4.6625 4.6625 4.9525 4.9525 5.2332 5.2332 5.4548 5.4548 5.5997 5.5997 6.5253 6.5253 8.3355 8.3355 8.5212 8.5212 8.5374 8.5374 9.4709 9.4709 9.9955 9.9955 10.1866 10.1866 10.2971 10.2971 10.4269 10.4269 10.9148 10.9148 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 =-0.5000-1.0802 0.3228 ( 14362 PWs) bands (ev): -77.5310 -77.5310 -77.5272 -77.5272 -46.3834 -46.3834 -46.3706 -46.3706 -42.0726 -42.0726 -42.0493 -42.0493 -41.7494 -41.7494 -41.7231 -41.7231 -24.5352 -24.5352 -24.5231 -24.5231 -24.1286 -24.1286 -24.1263 -24.1263 -8.2644 -8.2644 -8.2301 -8.2301 -8.0481 -8.0481 -8.0070 -8.0070 -7.9720 -7.9720 -7.9269 -7.9269 -7.8201 -7.8201 -7.8115 -7.8115 -7.6185 -7.6185 -7.5870 -7.5870 -7.5744 -7.5744 -7.5620 -7.5620 -5.6743 -5.6743 -5.2795 -5.2795 -2.5139 -2.5139 -2.2877 -2.2877 1.8019 1.8019 2.0477 2.0477 2.4459 2.4459 2.9987 2.9987 3.0197 3.0197 3.1866 3.1866 3.3584 3.3584 3.5612 3.5612 3.9132 3.9132 4.0972 4.0972 4.4993 4.4993 4.5279 4.5279 4.7545 4.7545 5.0253 5.0253 5.2989 5.2989 5.8921 5.8921 5.9723 5.9723 6.0517 6.0517 8.0530 8.0530 8.1198 8.1198 8.8621 8.8621 9.1121 9.1121 9.5332 9.5332 10.4485 10.4485 10.5012 10.5012 10.8133 10.8133 10.8534 10.8534 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 =-0.5000-1.0802-0.6457 ( 14372 PWs) bands (ev): -77.5291 -77.5291 -77.5291 -77.5291 -46.3770 -46.3770 -46.3770 -46.3770 -42.0608 -42.0608 -42.0608 -42.0608 -41.7365 -41.7365 -41.7365 -41.7365 -24.5291 -24.5291 -24.5291 -24.5291 -24.1274 -24.1274 -24.1274 -24.1274 -8.2542 -8.2542 -8.2542 -8.2542 -8.0384 -8.0384 -8.0384 -8.0384 -7.9378 -7.9378 -7.9378 -7.9378 -7.8193 -7.8193 -7.8193 -7.8193 -7.6127 -7.6127 -7.6127 -7.6127 -7.5649 -7.5649 -7.5649 -7.5649 -5.4467 -5.4467 -5.4467 -5.4467 -2.4139 -2.4139 -2.4139 -2.4139 2.0264 2.0264 2.0264 2.0264 2.7525 2.7525 2.7525 2.7525 3.0875 3.0875 3.0875 3.0875 3.1998 3.1998 3.1998 3.1998 4.0433 4.0433 4.0433 4.0433 4.4508 4.4508 4.4508 4.4508 4.8864 4.8864 4.8864 4.8864 5.7038 5.7038 5.7038 5.7038 6.3138 6.3138 6.3138 6.3138 7.7316 7.7316 7.7316 7.7316 8.6092 8.6092 8.6092 8.6092 10.3461 10.3461 10.3461 10.3461 10.6881 10.6881 10.6884 10.6884 10.8850 10.8850 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 6.8301 ev ! total energy = -836.26608408 Ry Harris-Foulkes estimate = -836.26608408 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -591.84026916 Ry hartree contribution = 322.47806941 Ry xc contribution = -153.01233452 Ry ewald contribution = -413.89154981 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file K2As2Pd.save init_run : 7.69s CPU 8.06s WALL ( 1 calls) electrons : 256.05s CPU 262.52s WALL ( 1 calls) Called by init_run: wfcinit : 6.46s CPU 6.53s WALL ( 1 calls) potinit : 0.18s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 207.25s CPU 208.73s WALL ( 12 calls) sum_band : 44.50s CPU 46.90s WALL ( 12 calls) v_of_rho : 0.40s CPU 0.41s WALL ( 13 calls) v_h : 0.04s CPU 0.03s WALL ( 13 calls) v_xc : 0.36s CPU 0.38s WALL ( 13 calls) newd : 3.70s CPU 6.46s WALL ( 13 calls) mix_rho : 0.22s CPU 0.23s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.83s CPU 0.81s WALL ( 750 calls) cegterg : 196.99s CPU 198.27s WALL ( 360 calls) Called by sum_band: sum_band:bec : 2.80s CPU 2.77s WALL ( 360 calls) addusdens : 3.19s CPU 5.41s WALL ( 12 calls) Called by *egterg: h_psi : 132.86s CPU 133.76s WALL ( 1637 calls) s_psi : 9.16s CPU 9.08s WALL ( 1637 calls) g_psi : 0.33s CPU 0.32s WALL ( 1247 calls) cdiaghg : 31.49s CPU 31.85s WALL ( 1607 calls) cegterg:over : 9.36s CPU 9.47s WALL ( 1247 calls) cegterg:upda : 8.58s CPU 8.62s WALL ( 1247 calls) cegterg:last : 3.04s CPU 2.98s WALL ( 360 calls) cdiaghg:chol : 2.02s CPU 1.94s WALL ( 1607 calls) cdiaghg:inve : 1.41s CPU 1.44s WALL ( 1607 calls) cdiaghg:para : 2.58s CPU 2.60s WALL ( 3214 calls) Called by h_psi: h_psi:vloc : 112.20s CPU 113.15s WALL ( 1637 calls) h_psi:vnl : 20.00s CPU 19.94s WALL ( 1637 calls) add_vuspsi : 9.94s CPU 9.95s WALL ( 1637 calls) General routines calbec : 13.66s CPU 13.62s WALL ( 1997 calls) fft : 0.72s CPU 0.72s WALL ( 387 calls) ffts : 0.04s CPU 0.04s WALL ( 100 calls) fftw : 118.36s CPU 119.35s WALL ( 500788 calls) interpolate : 0.22s CPU 0.24s WALL ( 100 calls) Parallel routines fft_scatter : 35.33s CPU 35.81s WALL ( 501275 calls) PWSCF : 4m32.68s CPU 4m42.82s WALL This run was terminated on: 19:21: 7 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=