Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:31 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 104 45 12 7260 2059 308 Max 105 46 13 7265 2090 315 Sum 3763 1629 461 261435 74513 11225 bravais-lattice index = 14 lattice parameter (alat) = 7.1186 a.u. unit-cell volume = 1216.7727 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 140.00 number of Kohn-Sham states= 168 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)= 7.118598 celldm(2)= 1.706929 celldm(3)= 1.976108 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.706929 0.000000 ) a(3) = ( 0.000000 0.000000 1.976108 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.585848 -0.000000 ) b(3) = ( 0.000000 0.000000 0.506045 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Nb 13.00 92.90640 Nb( 1.00) Pd 18.00 106.42000 Pd( 1.00) Si 4.00 28.08550 Si( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8534643 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9880542 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8534643 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9880542 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8534643 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9880542 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8534643 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9880542 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1686817), wk = 0.0370370 k( 3) = ( 0.0000000 0.1952825 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1952825 0.1686817), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1686817), wk = 0.0740741 k( 7) = ( 0.1666667 0.1952825 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1952825 0.1686817), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1686817), wk = 0.0740741 k( 11) = ( 0.3333333 0.1952825 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1952825 0.1686817), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1686817), wk = 0.0370370 k( 15) = ( -0.5000000 0.1952825 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1952825 0.1686817), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 261435 G-vectors FFT dimensions: ( 54, 96, 108) Smooth grid: 74513 G-vectors FFT dimensions: ( 36, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.40 Mb ( 548, 168) NL pseudopotentials 1.71 Mb ( 274, 408) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.06 Mb ( 7262) G-vector shells 0.03 Mb ( 3647) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.62 Mb ( 548, 672) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 2.09 Mb ( 408, 2, 168) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 139.99096, renormalised to 140.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 66.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.21E-04, avg # of iterations = 1.5 total cpu time spent up to now is 30.8 secs total energy = -1556.02851335 Ry Harris-Foulkes estimate = -1556.60948740 Ry estimated scf accuracy < 0.73053954 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-04, avg # of iterations = 3.4 total cpu time spent up to now is 48.1 secs total energy = -1554.72136338 Ry Harris-Foulkes estimate = -1557.64639474 Ry estimated scf accuracy < 12.97304986 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-04, avg # of iterations = 3.4 total cpu time spent up to now is 63.2 secs total energy = -1556.43703965 Ry Harris-Foulkes estimate = -1556.49374614 Ry estimated scf accuracy < 0.23722238 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 2.2 total cpu time spent up to now is 74.0 secs total energy = -1556.44887550 Ry Harris-Foulkes estimate = -1556.45867912 Ry estimated scf accuracy < 0.03734683 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-05, avg # of iterations = 2.3 total cpu time spent up to now is 84.8 secs total energy = -1556.45317773 Ry Harris-Foulkes estimate = -1556.45333642 Ry estimated scf accuracy < 0.00067898 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-07, avg # of iterations = 4.2 total cpu time spent up to now is 100.7 secs total energy = -1556.45336720 Ry Harris-Foulkes estimate = -1556.45338008 Ry estimated scf accuracy < 0.00003281 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-08, avg # of iterations = 3.1 total cpu time spent up to now is 115.1 secs total energy = -1556.45337598 Ry Harris-Foulkes estimate = -1556.45337927 Ry estimated scf accuracy < 0.00000883 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-09, avg # of iterations = 2.0 total cpu time spent up to now is 126.9 secs total energy = -1556.45337700 Ry Harris-Foulkes estimate = -1556.45337751 Ry estimated scf accuracy < 0.00000176 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 2.0 total cpu time spent up to now is 137.6 secs total energy = -1556.45337717 Ry Harris-Foulkes estimate = -1556.45337720 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.96E-11, avg # of iterations = 3.4 total cpu time spent up to now is 150.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9335 PWs) bands (ev): -67.7343 -67.7343 -67.7342 -67.7342 -67.7219 -67.7219 -67.7219 -67.7219 -37.4082 -37.4082 -37.3985 -37.3985 -37.3732 -37.3732 -37.3612 -37.3612 -36.5690 -36.5690 -36.5673 -36.5673 -36.5348 -36.5348 -36.5334 -36.5334 -32.1298 -32.1298 -32.1288 -32.1288 -32.1090 -32.1090 -32.1083 -32.1083 -32.0839 -32.0839 -32.0833 -32.0833 -32.0091 -32.0091 -32.0086 -32.0086 -14.9857 -14.9857 -14.9517 -14.9517 -14.9001 -14.9001 -14.8567 -14.8567 -12.9233 -12.9233 -12.9154 -12.9154 -12.8685 -12.8685 -12.8616 -12.8616 -12.7804 -12.7804 -12.7722 -12.7722 -12.7134 -12.7134 -12.6968 -12.6968 6.8562 6.8562 8.5318 8.5318 8.8347 8.8347 8.8929 8.8929 11.5809 11.5809 11.7013 11.7013 11.8473 11.8473 11.9724 11.9724 12.1660 12.1660 12.2138 12.2138 12.3852 12.3852 12.4099 12.4099 12.5280 12.5280 12.7380 12.7380 12.8868 12.8868 13.0327 13.0327 13.4340 13.4340 13.5255 13.5255 13.6402 13.6402 13.7441 13.7441 13.8355 13.8355 13.8984 13.8984 14.1703 14.1703 14.4645 14.4645 14.6271 14.6271 14.7076 14.7076 15.1106 15.1106 15.5027 15.5027 15.5292 15.5292 15.8733 15.8733 16.0940 16.0940 16.4807 16.4807 16.5085 16.5085 16.7361 16.7361 16.8726 16.8726 17.1104 17.1104 17.6136 17.6136 17.7542 17.7542 18.1370 18.1370 18.1501 18.1501 18.3854 18.3854 18.4045 18.4045 18.5098 18.5098 19.1575 19.1575 19.2840 19.2840 19.3866 19.3866 19.4532 19.4532 19.9920 19.9920 20.5240 20.5240 20.9127 20.9127 20.9852 20.9852 22.1865 22.1865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8924 0.8924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1687 ( 9290 PWs) bands (ev): -67.7342 -67.7342 -67.7342 -67.7342 -67.7219 -67.7219 -67.7219 -67.7219 -37.4065 -37.4065 -37.4019 -37.4019 -37.3688 -37.3688 -37.3632 -37.3632 -36.5686 -36.5686 -36.5677 -36.5677 -36.5344 -36.5344 -36.5338 -36.5338 -32.1295 -32.1295 -32.1291 -32.1291 -32.1088 -32.1088 -32.1085 -32.1085 -32.0837 -32.0837 -32.0834 -32.0834 -32.0090 -32.0090 -32.0087 -32.0087 -14.9795 -14.9795 -14.9637 -14.9637 -14.8857 -14.8857 -14.8652 -14.8652 -12.9202 -12.9202 -12.9161 -12.9161 -12.8677 -12.8677 -12.8645 -12.8645 -12.7777 -12.7777 -12.7737 -12.7737 -12.7101 -12.7101 -12.7017 -12.7017 7.1563 7.1563 7.9101 7.9101 8.9415 8.9415 8.9798 8.9798 11.6158 11.6158 11.6529 11.6529 11.9150 11.9150 11.9670 11.9670 12.1512 12.1512 12.2440 12.2440 12.3482 12.3482 12.5437 12.5437 12.5777 12.5777 12.8116 12.8116 12.8890 12.8890 13.2645 13.2645 13.3238 13.3238 13.3937 13.3937 13.4767 13.4767 13.6760 13.6760 14.0148 14.0148 14.1604 14.1604 14.2839 14.2839 14.4184 14.4184 14.5518 14.5518 14.6976 14.6976 14.8681 14.8681 15.1659 15.1659 15.3254 15.3254 15.9064 15.9064 16.3292 16.3292 16.4821 16.4821 16.7262 16.7262 16.8772 16.8772 17.0124 17.0124 17.1406 17.1406 17.2990 17.2990 17.4185 17.4185 17.7762 17.7762 18.3613 18.3613 18.4530 18.4530 18.5609 18.5609 18.7882 18.7882 18.8297 18.8297 18.9416 18.9416 19.3982 19.3982 19.9176 19.9176 20.4120 20.4120 20.6482 20.6482 21.0571 21.0571 21.1412 21.1412 21.8332 21.8332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6231 0.6231 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1953-0.0000 ( 9324 PWs) bands (ev): -67.7342 -67.7342 -67.7342 -67.7342 -67.7219 -67.7219 -67.7219 -67.7219 -37.4058 -37.4058 -37.4010 -37.4010 -37.3700 -37.3700 -37.3641 -37.3641 -36.5690 -36.5690 -36.5681 -36.5681 -36.5341 -36.5341 -36.5334 -36.5334 -32.1295 -32.1295 -32.1290 -32.1290 -32.1088 -32.1088 -32.1085 -32.1085 -32.0840 -32.0840 -32.0837 -32.0837 -32.0087 -32.0087 -32.0085 -32.0085 -14.9771 -14.9771 -14.9601 -14.9601 -14.8891 -14.8891 -14.8674 -14.8674 -12.9195 -12.9195 -12.9175 -12.9175 -12.8538 -12.8538 -12.8344 -12.8344 -12.8096 -12.8096 -12.7885 -12.7885 -12.7089 -12.7089 -12.7011 -12.7011 7.2605 7.2605 8.2287 8.2287 8.6628 8.6628 8.8511 8.8511 11.3533 11.3533 11.3603 11.3603 11.7375 11.7375 12.0035 12.0035 12.0616 12.0616 12.2510 12.2510 12.3454 12.3454 12.3804 12.3804 12.7975 12.7975 12.8505 12.8505 12.9253 12.9253 13.0037 13.0037 13.2731 13.2731 13.5102 13.5102 13.9020 13.9020 13.9362 13.9362 14.1102 14.1102 14.1567 14.1567 14.3074 14.3074 14.4472 14.4472 14.4740 14.4740 14.7045 14.7045 15.0569 15.0569 15.6537 15.6537 15.7869 15.7869 15.8437 15.8437 15.9524 15.9524 16.2860 16.2860 16.3057 16.3057 16.6748 16.6748 16.8406 16.8406 16.9894 16.9894 17.3065 17.3065 17.7473 17.7473 17.9883 17.9883 18.1117 18.1117 18.3664 18.3664 18.7766 18.7766 19.2789 19.2789 19.4015 19.4015 19.4866 19.4866 19.5194 19.5194 19.8804 19.8804 20.3304 20.3304 20.4048 20.4048 20.4718 20.4718 21.2909 21.2909 22.0309 22.0309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9324 0.9324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1953 0.1687 ( 9346 PWs) bands (ev): -67.7343 -67.7343 -67.7343 -67.7343 -67.7219 -67.7219 -67.7219 -67.7219 -37.4050 -37.4050 -37.4029 -37.4029 -37.3681 -37.3681 -37.3652 -37.3652 -36.5688 -36.5688 -36.5683 -36.5683 -36.5339 -36.5339 -36.5336 -36.5336 -32.1294 -32.1294 -32.1291 -32.1291 -32.1087 -32.1087 -32.1086 -32.1086 -32.0840 -32.0840 -32.0838 -32.0838 -32.0087 -32.0087 -32.0086 -32.0086 -14.9733 -14.9733 -14.9650 -14.9650 -14.8831 -14.8831 -14.8723 -14.8723 -12.9182 -12.9182 -12.9172 -12.9172 -12.8496 -12.8496 -12.8400 -12.8400 -12.8045 -12.8045 -12.7942 -12.7942 -12.7070 -12.7070 -12.7031 -12.7031 7.5273 7.5273 8.1433 8.1433 8.4606 8.4606 8.7526 8.7526 11.3479 11.3479 11.4805 11.4805 11.5823 11.5823 11.7685 11.7685 12.1630 12.1630 12.2658 12.2658 12.4006 12.4006 12.4546 12.4546 12.7364 12.7364 12.7880 12.7880 13.1440 13.1440 13.2248 13.2248 13.3666 13.3666 13.4723 13.4723 13.6178 13.6178 13.8171 13.8171 13.9128 13.9128 14.0822 14.0822 14.4212 14.4212 14.5991 14.5991 14.7430 14.7430 15.0484 15.0484 15.1202 15.1202 15.3730 15.3730 15.6812 15.6812 15.9912 15.9912 16.0748 16.0748 16.1633 16.1633 16.5442 16.5442 16.6786 16.6786 16.8330 16.8330 16.8777 16.8777 17.0295 17.0295 17.2477 17.2477 18.1429 18.1429 18.4795 18.4795 18.5097 18.5097 18.5982 18.5982 19.1690 19.1690 19.2170 19.2170 19.3559 19.3559 19.4898 19.4898 19.7703 19.7703 20.1791 20.1791 20.7956 20.7956 21.1333 21.1333 21.1753 21.1753 21.5526 21.5526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 9313 PWs) bands (ev): -67.7334 -67.7334 -67.7334 -67.7334 -67.7227 -67.7227 -67.7227 -67.7227 -37.4048 -37.4048 -37.3950 -37.3950 -37.3747 -37.3747 -37.3625 -37.3625 -36.5668 -36.5668 -36.5657 -36.5657 -36.5372 -36.5372 -36.5364 -36.5364 -32.1305 -32.1305 -32.1298 -32.1298 -32.1150 -32.1150 -32.1146 -32.1146 -32.0746 -32.0746 -32.0742 -32.0742 -32.0132 -32.0132 -32.0127 -32.0127 -14.9839 -14.9839 -14.9501 -14.9501 -14.9097 -14.9097 -14.8679 -14.8679 -12.9298 -12.9298 -12.9184 -12.9184 -12.8819 -12.8819 -12.8462 -12.8462 -12.8037 -12.8037 -12.7667 -12.7667 -12.7234 -12.7234 -12.7014 -12.7014 7.1599 7.1599 8.6816 8.6816 8.8892 8.8892 8.8917 8.8917 11.6035 11.6035 11.8207 11.8207 12.0162 12.0162 12.0587 12.0587 12.1461 12.1461 12.3078 12.3078 12.4076 12.4076 12.5336 12.5336 12.6268 12.6268 12.7961 12.7961 12.9880 12.9880 13.1441 13.1441 13.1518 13.1518 13.4520 13.4520 13.6145 13.6145 13.7268 13.7268 13.8031 13.8031 13.9918 13.9918 14.1748 14.1748 14.4275 14.4275 14.5185 14.5185 14.6432 14.6432 14.9333 14.9333 15.4018 15.4018 15.7258 15.7258 15.8464 15.8464 16.0409 16.0409 16.1696 16.1696 16.2258 16.2258 16.4865 16.4865 16.6261 16.6261 16.6737 16.6737 17.7815 17.7815 17.8483 17.8483 17.9169 17.9169 18.1417 18.1417 18.2067 18.2067 18.7074 18.7074 18.9146 18.9146 18.9440 18.9440 19.1237 19.1237 19.7519 19.7519 19.9629 19.9629 20.1143 20.1143 20.5999 20.5999 21.2284 21.2284 21.2303 21.2303 21.6062 21.6062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5282 0.5282 0.0082 0.0082 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1687 ( 9322 PWs) bands (ev): -67.7334 -67.7334 -67.7334 -67.7334 -67.7227 -67.7227 -67.7227 -67.7227 -37.4034 -37.4034 -37.3987 -37.3987 -37.3704 -37.3704 -37.3647 -37.3647 -36.5666 -36.5666 -36.5659 -36.5659 -36.5370 -36.5370 -36.5366 -36.5366 -32.1303 -32.1303 -32.1300 -32.1300 -32.1149 -32.1149 -32.1147 -32.1147 -32.0745 -32.0745 -32.0743 -32.0743 -32.0130 -32.0130 -32.0128 -32.0128 -14.9780 -14.9780 -14.9626 -14.9626 -14.8953 -14.8953 -14.8758 -14.8758 -12.9275 -12.9275 -12.9197 -12.9197 -12.8757 -12.8757 -12.8583 -12.8583 -12.7974 -12.7974 -12.7668 -12.7668 -12.7226 -12.7226 -12.7039 -12.7039 7.4364 7.4364 8.1205 8.1205 8.9467 8.9467 9.0123 9.0123 11.7380 11.7380 11.8286 11.8286 11.8901 11.8901 12.0720 12.0720 12.1411 12.1411 12.3339 12.3339 12.4947 12.4947 12.6402 12.6402 12.6841 12.6841 12.8497 12.8497 13.0138 13.0138 13.1188 13.1188 13.2076 13.2076 13.2887 13.2887 13.4039 13.4039 13.6218 13.6218 13.8820 13.8820 14.0134 14.0134 14.1537 14.1537 14.2658 14.2658 14.7636 14.7636 14.8741 14.8741 15.0879 15.0879 15.1689 15.1689 15.2483 15.2483 15.9243 15.9243 16.0354 16.0354 16.2485 16.2485 16.3541 16.3541 16.5145 16.5145 16.6999 16.6999 16.7416 16.7416 17.3591 17.3591 17.5322 17.5322 18.2573 18.2573 18.3764 18.3764 18.4232 18.4232 18.5271 18.5271 18.7800 18.7800 18.9849 18.9849 19.3120 19.3120 19.5152 19.5152 20.0137 20.0137 20.4072 20.4072 20.6716 20.6716 21.2360 21.2360 21.3966 21.3966 21.4699 21.4699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1953-0.0000 ( 9317 PWs) bands (ev): -67.7334 -67.7334 -67.7334 -67.7334 -67.7227 -67.7227 -67.7227 -67.7227 -37.4024 -37.4024 -37.3975 -37.3975 -37.3717 -37.3717 -37.3655 -37.3655 -36.5669 -36.5669 -36.5663 -36.5663 -36.5369 -36.5369 -36.5360 -36.5360 -32.1303 -32.1303 -32.1298 -32.1298 -32.1150 -32.1150 -32.1146 -32.1146 -32.0748 -32.0748 -32.0745 -32.0745 -32.0129 -32.0129 -32.0126 -32.0126 -14.9753 -14.9753 -14.9584 -14.9584 -14.8991 -14.8991 -14.8782 -14.8782 -12.9258 -12.9258 -12.9177 -12.9177 -12.8673 -12.8673 -12.8271 -12.8271 -12.8234 -12.8234 -12.7840 -12.7840 -12.7193 -12.7193 -12.7085 -12.7085 7.5242 7.5242 8.3622 8.3622 8.7761 8.7761 8.9056 8.9056 11.5207 11.5207 11.5558 11.5558 11.6543 11.6543 11.9549 11.9549 12.1988 12.1988 12.3377 12.3377 12.5428 12.5428 12.5991 12.5991 12.7974 12.7974 12.8884 12.8884 12.9570 12.9570 13.0011 13.0011 13.2760 13.2760 13.4328 13.4328 13.6610 13.6610 13.7664 13.7664 13.8898 13.8898 14.0261 14.0261 14.2463 14.2463 14.2913 14.2913 14.6778 14.6778 14.7927 14.7927 15.0432 15.0432 15.3766 15.3766 15.7147 15.7147 15.8619 15.8619 15.9292 15.9292 16.1864 16.1864 16.2410 16.2410 16.5082 16.5082 16.7109 16.7109 16.8418 16.8418 17.3602 17.3602 17.4143 17.4143 18.0596 18.0596 18.1226 18.1226 18.4319 18.4319 18.9359 18.9359 19.1785 19.1785 19.2114 19.2114 19.5649 19.5649 19.8700 19.8700 20.0173 20.0173 20.1558 20.1558 20.7657 20.7657 20.9079 20.9079 21.2527 21.2527 21.7082 21.7082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1953 0.1687 ( 9319 PWs) bands (ev): -67.7334 -67.7334 -67.7334 -67.7334 -67.7227 -67.7227 -67.7227 -67.7227 -37.4017 -37.4017 -37.3993 -37.3993 -37.3696 -37.3696 -37.3666 -37.3666 -36.5668 -36.5668 -36.5664 -36.5664 -36.5366 -36.5366 -36.5362 -36.5362 -32.1302 -32.1302 -32.1299 -32.1299 -32.1149 -32.1149 -32.1147 -32.1147 -32.0747 -32.0747 -32.0746 -32.0746 -32.0128 -32.0128 -32.0127 -32.0127 -14.9717 -14.9717 -14.9634 -14.9634 -14.8931 -14.8931 -14.8828 -14.8828 -12.9244 -12.9244 -12.9199 -12.9199 -12.8594 -12.8594 -12.8405 -12.8405 -12.8129 -12.8129 -12.7893 -12.7893 -12.7176 -12.7176 -12.7092 -12.7092 7.7652 7.7652 8.3031 8.3031 8.5828 8.5828 8.8265 8.8265 11.5170 11.5170 11.6283 11.6283 11.7404 11.7404 11.8030 11.8030 12.2196 12.2196 12.3442 12.3442 12.4649 12.4649 12.6024 12.6024 12.7392 12.7392 12.8021 12.8021 13.1454 13.1454 13.1928 13.1928 13.3455 13.3455 13.4161 13.4161 13.5750 13.5750 13.6404 13.6404 13.8725 13.8725 13.8927 13.8927 14.2202 14.2202 14.4079 14.4079 14.7813 14.7813 14.8983 14.8983 15.0529 15.0529 15.1306 15.1306 15.4656 15.4656 15.7306 15.7306 16.1332 16.1332 16.2686 16.2686 16.4722 16.4722 16.5934 16.5934 16.7971 16.7971 17.0847 17.0847 17.4089 17.4089 17.4949 17.4949 17.9690 17.9690 18.0658 18.0658 18.5022 18.5022 18.7552 18.7552 18.8415 18.8415 18.9523 18.9523 19.6141 19.6141 19.6712 19.6712 20.2212 20.2212 20.4272 20.4272 20.6857 20.6857 21.3025 21.3025 21.4808 21.4808 21.5277 21.5277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 9306 PWs) bands (ev): -67.7311 -67.7311 -67.7310 -67.7310 -67.7249 -67.7249 -67.7249 -67.7249 -37.3971 -37.3971 -37.3858 -37.3858 -37.3797 -37.3797 -37.3671 -37.3671 -36.5610 -36.5610 -36.5606 -36.5606 -36.5439 -36.5439 -36.5435 -36.5435 -32.1311 -32.1311 -32.1309 -32.1309 -32.1235 -32.1235 -32.1232 -32.1232 -32.0578 -32.0578 -32.0573 -32.0573 -32.0243 -32.0243 -32.0237 -32.0237 -14.9761 -14.9761 -14.9426 -14.9426 -14.9332 -14.9332 -14.8952 -14.8952 -12.9427 -12.9427 -12.9153 -12.9153 -12.9034 -12.9034 -12.8488 -12.8488 -12.8168 -12.8168 -12.7722 -12.7722 -12.7363 -12.7363 -12.7142 -12.7142 7.9575 7.9575 8.8778 8.8778 8.9324 8.9324 8.9595 8.9595 11.5946 11.5946 11.7536 11.7536 12.1052 12.1052 12.2024 12.2024 12.3562 12.3562 12.5329 12.5329 12.6461 12.6461 12.6883 12.6883 12.7335 12.7335 12.9670 12.9670 13.0452 13.0452 13.1353 13.1353 13.2447 13.2447 13.4342 13.4342 13.6682 13.6682 13.8996 13.8996 13.9317 13.9317 14.0090 14.0090 14.0928 14.0928 14.2731 14.2731 14.5325 14.5325 14.6591 14.6591 14.7218 14.7218 15.0861 15.0861 15.1078 15.1078 15.4425 15.4425 15.6115 15.6115 15.6779 15.6779 15.8052 15.8052 16.4520 16.4520 16.5115 16.5115 16.6346 16.6346 17.6106 17.6106 17.9768 17.9768 18.0181 18.0181 18.1846 18.1846 18.3998 18.3998 18.6994 18.6994 18.7221 18.7221 18.8461 18.8461 19.5617 19.5617 19.6428 19.6428 19.9316 19.9316 20.7310 20.7310 20.8834 20.8834 21.4032 21.4032 21.4762 21.4762 21.6063 21.6063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1687 ( 9306 PWs) bands (ev): -67.7311 -67.7311 -67.7310 -67.7310 -67.7249 -67.7249 -67.7249 -67.7249 -37.3955 -37.3955 -37.3908 -37.3908 -37.3744 -37.3744 -37.3691 -37.3691 -36.5610 -36.5610 -36.5606 -36.5606 -36.5438 -36.5438 -36.5436 -36.5436 -32.1311 -32.1311 -32.1309 -32.1309 -32.1234 -32.1234 -32.1232 -32.1232 -32.0578 -32.0578 -32.0573 -32.0573 -32.0242 -32.0242 -32.0239 -32.0239 -14.9713 -14.9713 -14.9578 -14.9578 -14.9169 -14.9169 -14.9012 -14.9012 -12.9376 -12.9376 -12.9248 -12.9248 -12.8917 -12.8917 -12.8666 -12.8666 -12.8066 -12.8066 -12.7702 -12.7702 -12.7368 -12.7368 -12.7154 -12.7154 8.1560 8.1560 8.6025 8.6025 8.9388 8.9388 9.0237 9.0237 11.5994 11.5994 11.7163 11.7163 12.2244 12.2244 12.2719 12.2719 12.3661 12.3661 12.4061 12.4061 12.4694 12.4694 12.6039 12.6039 12.8260 12.8260 12.9558 12.9558 13.0759 13.0759 13.1274 13.1274 13.2031 13.2031 13.3238 13.3238 13.5466 13.5466 13.6499 13.6499 14.0059 14.0059 14.0887 14.0887 14.2056 14.2056 14.2917 14.2917 14.6911 14.6911 14.7818 14.7818 14.9323 14.9323 15.1251 15.1251 15.2483 15.2483 15.4314 15.4314 15.5139 15.5139 15.8608 15.8608 15.9733 15.9733 16.1166 16.1166 16.4823 16.4823 16.5763 16.5763 17.2604 17.2604 17.5148 17.5148 18.0285 18.0285 18.2028 18.2028 18.7571 18.7571 18.8743 18.8743 18.9792 18.9792 19.2915 19.2915 19.4806 19.4806 19.5187 19.5187 19.8319 19.8319 20.2682 20.2682 20.9443 20.9443 21.2859 21.2859 21.7704 21.7704 21.8401 21.8401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1953-0.0000 ( 9297 PWs) bands (ev): -67.7310 -67.7310 -67.7310 -67.7310 -67.7249 -67.7249 -67.7249 -67.7249 -37.3942 -37.3942 -37.3887 -37.3887 -37.3764 -37.3764 -37.3703 -37.3703 -36.5613 -36.5613 -36.5607 -36.5607 -36.5441 -36.5441 -36.5430 -36.5430 -32.1313 -32.1313 -32.1306 -32.1306 -32.1236 -32.1236 -32.1231 -32.1231 -32.0579 -32.0579 -32.0575 -32.0575 -32.0241 -32.0241 -32.0238 -32.0238 -14.9676 -14.9676 -14.9508 -14.9508 -14.9235 -14.9235 -14.9045 -14.9045 -12.9333 -12.9333 -12.9147 -12.9147 -12.8958 -12.8958 -12.8630 -12.8630 -12.8021 -12.8021 -12.7752 -12.7752 -12.7408 -12.7408 -12.7262 -12.7262 8.1920 8.1920 8.6489 8.6489 8.9613 8.9613 8.9676 8.9676 11.4445 11.4445 11.5361 11.5361 11.8674 11.8674 12.1691 12.1691 12.5567 12.5567 12.6348 12.6348 12.7089 12.7089 12.7789 12.7789 12.8257 12.8257 12.9194 12.9194 13.0320 13.0320 13.1942 13.1942 13.3640 13.3640 13.5134 13.5134 13.5427 13.5427 13.7277 13.7277 13.8208 13.8208 13.8823 13.8823 14.2098 14.2098 14.3505 14.3505 14.5557 14.5557 14.6190 14.6190 14.9269 14.9269 15.0160 15.0160 15.3034 15.3034 15.3393 15.3393 15.5503 15.5503 15.8258 15.8258 16.1353 16.1353 16.2900 16.2900 16.4016 16.4016 16.5381 16.5381 17.5380 17.5380 17.5843 17.5843 17.8073 17.8073 18.2656 18.2656 18.5358 18.5358 18.8213 18.8213 19.0865 19.0865 19.2826 19.2826 19.3909 19.3909 19.8313 19.8313 19.9722 19.9722 20.0942 20.0942 21.0753 21.0753 21.1788 21.1788 21.6332 21.6332 21.7879 21.7879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1432 0.1432 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1953 0.1687 ( 9299 PWs) bands (ev): -67.7310 -67.7310 -67.7310 -67.7310 -67.7249 -67.7249 -67.7249 -67.7249 -37.3934 -37.3934 -37.3907 -37.3907 -37.3742 -37.3742 -37.3713 -37.3713 -36.5612 -36.5612 -36.5608 -36.5608 -36.5438 -36.5438 -36.5432 -36.5432 -32.1311 -32.1311 -32.1307 -32.1307 -32.1235 -32.1235 -32.1232 -32.1232 -32.0578 -32.0578 -32.0576 -32.0576 -32.0240 -32.0240 -32.0239 -32.0239 -14.9644 -14.9644 -14.9565 -14.9565 -14.9173 -14.9173 -14.9083 -14.9083 -12.9319 -12.9319 -12.9245 -12.9245 -12.8822 -12.8822 -12.8664 -12.8664 -12.8024 -12.8024 -12.7808 -12.7808 -12.7375 -12.7375 -12.7254 -12.7254 8.3508 8.3508 8.6502 8.6502 8.8261 8.8261 8.9442 8.9442 11.5452 11.5452 11.6891 11.6891 11.8216 11.8216 12.1440 12.1440 12.3510 12.3510 12.5292 12.5292 12.6095 12.6095 12.7884 12.7884 12.8575 12.8575 12.9501 12.9501 13.0620 13.0620 13.1595 13.1595 13.3046 13.3046 13.4180 13.4180 13.5500 13.5500 13.6306 13.6306 13.8137 13.8137 13.9256 13.9256 14.1466 14.1466 14.3112 14.3112 14.5634 14.5634 14.6367 14.6367 14.8545 14.8545 15.0283 15.0283 15.1772 15.1772 15.3979 15.3979 15.8421 15.8421 15.9857 15.9857 16.2167 16.2167 16.5334 16.5334 16.6850 16.6850 16.8103 16.8103 17.2676 17.2676 17.5335 17.5335 17.7401 17.7401 17.9783 17.9783 18.5925 18.5925 18.8338 18.8338 19.1022 19.1022 19.2462 19.2462 19.6031 19.6031 19.7673 19.7673 19.8905 19.8905 20.0731 20.0731 21.1428 21.1428 21.3383 21.3383 21.7289 21.7289 21.8427 21.8427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9591 0.9591 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 9306 PWs) bands (ev): -67.7279 -67.7279 -67.7279 -67.7279 -67.7279 -67.7279 -67.7279 -67.7279 -37.3876 -37.3876 -37.3876 -37.3876 -37.3754 -37.3754 -37.3754 -37.3754 -36.5534 -36.5534 -36.5534 -36.5534 -36.5519 -36.5519 -36.5519 -36.5519 -32.1294 -32.1294 -32.1294 -32.1294 -32.1288 -32.1288 -32.1288 -32.1288 -32.0401 -32.0401 -32.0401 -32.0401 -32.0395 -32.0395 -32.0395 -32.0395 -14.9587 -14.9587 -14.9587 -14.9587 -14.9239 -14.9239 -14.9239 -14.9239 -12.9361 -12.9361 -12.9361 -12.9361 -12.8863 -12.8863 -12.8863 -12.8863 -12.7913 -12.7913 -12.7913 -12.7913 -12.7302 -12.7302 -12.7302 -12.7302 8.7965 8.7965 8.7965 8.7965 8.8933 8.8933 8.8933 8.8933 11.6645 11.6645 11.6645 11.6645 11.8554 11.8554 11.8554 11.8554 12.5468 12.5468 12.5468 12.5468 12.8630 12.8630 12.8630 12.8630 13.0658 13.0658 13.0658 13.0658 13.1634 13.1634 13.1634 13.1634 13.4959 13.4959 13.4959 13.4959 13.7447 13.7447 13.7447 13.7447 14.0543 14.0543 14.0543 14.0543 14.1313 14.1313 14.1313 14.1313 14.5289 14.5289 14.5289 14.5289 14.9454 14.9454 14.9454 14.9454 15.2010 15.2010 15.2010 15.2010 15.3466 15.3466 15.3466 15.3466 15.6506 15.6506 15.6506 15.6506 16.5416 16.5416 16.5416 16.5416 18.0835 18.0835 18.0835 18.0835 18.1688 18.1688 18.1688 18.1688 18.5023 18.5023 18.5023 18.5023 18.8973 18.8973 18.8973 18.8973 19.4247 19.4247 19.4247 19.4247 19.9358 19.9358 19.9358 19.9358 21.3581 21.3581 21.3581 21.3581 21.6864 21.6864 21.6864 21.6864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1687 ( 9328 PWs) bands (ev): -67.7279 -67.7279 -67.7279 -67.7279 -67.7279 -67.7279 -67.7279 -67.7279 -37.3877 -37.3877 -37.3877 -37.3877 -37.3755 -37.3755 -37.3755 -37.3755 -36.5535 -36.5535 -36.5534 -36.5534 -36.5519 -36.5519 -36.5518 -36.5518 -32.1295 -32.1295 -32.1294 -32.1294 -32.1288 -32.1288 -32.1287 -32.1287 -32.0403 -32.0403 -32.0401 -32.0401 -32.0395 -32.0395 -32.0393 -32.0393 -14.9588 -14.9588 -14.9587 -14.9587 -14.9241 -14.9241 -14.9240 -14.9240 -12.9342 -12.9342 -12.9325 -12.9325 -12.8932 -12.8932 -12.8910 -12.8910 -12.7881 -12.7881 -12.7871 -12.7871 -12.7311 -12.7311 -12.7307 -12.7307 8.8352 8.8352 8.8370 8.8370 8.9064 8.9064 8.9099 8.9099 11.4338 11.4338 11.4341 11.4341 12.0860 12.0860 12.1088 12.1088 12.4129 12.4129 12.4544 12.4544 12.6529 12.6529 12.7427 12.7427 12.8988 12.8988 12.9663 12.9663 13.1945 13.1945 13.2653 13.2653 13.4602 13.4602 13.4633 13.4633 13.7421 13.7421 13.7640 13.7640 14.1167 14.1167 14.1548 14.1548 14.3632 14.3632 14.3820 14.3820 14.6521 14.6521 14.6554 14.6554 14.7775 14.7775 14.7949 14.7949 15.3753 15.3753 15.3828 15.3828 15.5046 15.5046 15.5328 15.5328 15.5595 15.5595 15.5622 15.5622 16.4087 16.4087 16.4295 16.4295 17.6843 17.6843 17.7280 17.7280 17.7746 17.7746 17.8342 17.8342 18.9429 18.9429 18.9512 18.9512 19.2556 19.2556 19.2842 19.2842 19.4904 19.4904 19.5014 19.5014 19.8243 19.8243 19.8579 19.8579 21.1874 21.1874 21.2900 21.2900 21.6600 21.6600 21.7372 21.7372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9828 0.9828 0.6496 0.6496 0.0227 0.0227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1953 0.0000 ( 9328 PWs) bands (ev): -67.7279 -67.7279 -67.7279 -67.7279 -67.7279 -67.7279 -67.7279 -67.7279 -37.3846 -37.3846 -37.3846 -37.3846 -37.3786 -37.3786 -37.3786 -37.3786 -36.5533 -36.5533 -36.5533 -36.5533 -36.5520 -36.5520 -36.5520 -36.5520 -32.1294 -32.1294 -32.1294 -32.1294 -32.1287 -32.1287 -32.1287 -32.1287 -32.0401 -32.0401 -32.0401 -32.0401 -32.0396 -32.0396 -32.0396 -32.0396 -14.9499 -14.9499 -14.9499 -14.9499 -14.9324 -14.9324 -14.9324 -14.9324 -12.9233 -12.9233 -12.9233 -12.9233 -12.8980 -12.8980 -12.8980 -12.8980 -12.7771 -12.7771 -12.7771 -12.7771 -12.7464 -12.7464 -12.7464 -12.7464 8.8362 8.8362 8.8362 8.8362 8.8807 8.8807 8.8807 8.8807 11.5594 11.5594 11.5594 11.5594 11.6999 11.6999 11.6999 11.6999 12.7738 12.7738 12.7738 12.7738 12.9346 12.9346 12.9346 12.9346 13.0182 13.0182 13.0182 13.0182 13.1255 13.1255 13.1255 13.1255 13.6793 13.6793 13.6793 13.6793 13.7703 13.7703 13.7703 13.7703 14.1332 14.1332 14.1332 14.1332 14.2405 14.2405 14.2405 14.2405 14.5254 14.5254 14.5254 14.5254 14.7985 14.7985 14.7985 14.7985 15.0119 15.0119 15.0119 15.0119 15.1420 15.1420 15.1420 15.1420 15.8508 15.8508 15.8508 15.8508 16.3050 16.3050 16.3050 16.3050 17.8319 17.8319 17.8319 17.8319 18.0923 18.0923 18.0923 18.0923 18.8631 18.8631 18.8631 18.8631 19.0443 19.0443 19.0443 19.0443 19.6666 19.6666 19.6666 19.6666 19.7098 19.7098 19.7098 19.7098 21.4774 21.4774 21.4774 21.4774 21.5526 21.5526 21.5526 21.5526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0267 0.0267 0.0267 0.0267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1953 0.1687 ( 9314 PWs) bands (ev): -67.7279 -67.7279 -67.7279 -67.7279 -67.7279 -67.7279 -67.7279 -67.7279 -37.3846 -37.3846 -37.3846 -37.3846 -37.3785 -37.3785 -37.3785 -37.3785 -36.5532 -36.5532 -36.5531 -36.5531 -36.5522 -36.5522 -36.5521 -36.5521 -32.1294 -32.1294 -32.1292 -32.1292 -32.1289 -32.1289 -32.1287 -32.1287 -32.0402 -32.0402 -32.0400 -32.0400 -32.0397 -32.0397 -32.0395 -32.0395 -14.9500 -14.9500 -14.9499 -14.9499 -14.9325 -14.9325 -14.9324 -14.9324 -12.9279 -12.9279 -12.9273 -12.9273 -12.8933 -12.8933 -12.8920 -12.8920 -12.7820 -12.7820 -12.7809 -12.7809 -12.7432 -12.7432 -12.7427 -12.7427 8.8577 8.8577 8.8579 8.8579 8.8933 8.8933 8.8954 8.8954 11.5253 11.5253 11.5287 11.5287 11.8732 11.8732 11.8853 11.8853 12.5757 12.5757 12.6553 12.6553 12.7078 12.7078 12.7153 12.7153 12.9639 12.9639 12.9828 12.9828 13.0706 13.0706 13.1112 13.1112 13.6064 13.6064 13.6273 13.6273 13.7613 13.7613 13.7648 13.7648 13.9825 13.9825 13.9955 13.9955 14.3153 14.3153 14.3336 14.3336 14.5581 14.5581 14.5782 14.5782 14.7921 14.7921 14.7973 14.7973 15.2018 15.2018 15.2218 15.2218 15.3304 15.3304 15.3689 15.3689 16.0223 16.0223 16.0379 16.0379 16.4671 16.4671 16.4714 16.4714 17.5549 17.5549 17.5557 17.5557 17.8253 17.8253 17.8342 17.8342 19.0002 19.0002 19.0079 19.0079 19.1934 19.1934 19.1947 19.1947 19.6495 19.6495 19.6559 19.6559 19.7678 19.7678 19.7819 19.7819 21.4349 21.4349 21.4863 21.4863 21.7526 21.7526 21.7787 21.7787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0429 0.0429 0.0227 0.0227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 17.7830 ev ! total energy = -1556.45337719 Ry Harris-Foulkes estimate = -1556.45337719 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -533.59531140 Ry hartree contribution = 345.44717149 Ry xc contribution = -223.01769186 Ry ewald contribution = -1145.28717568 Ry smearing contrib. (-TS) = -0.00036974 Ry convergence has been achieved in 10 iterations Writing output data file NbSiPd.save init_run : 4.70s CPU 6.49s WALL ( 1 calls) electrons : 133.87s CPU 141.15s WALL ( 1 calls) Called by init_run: wfcinit : 3.83s CPU 3.98s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 112.99s CPU 116.48s WALL ( 11 calls) sum_band : 17.48s CPU 19.33s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.12s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.11s WALL ( 11 calls) newd : 3.44s CPU 5.50s WALL ( 11 calls) mix_rho : 0.07s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.39s WALL ( 368 calls) cegterg : 106.41s CPU 109.66s WALL ( 176 calls) Called by sum_band: sum_band:bec : 2.64s CPU 2.65s WALL ( 176 calls) addusdens : 2.88s CPU 4.62s WALL ( 11 calls) Called by *egterg: h_psi : 55.59s CPU 56.52s WALL ( 671 calls) s_psi : 12.04s CPU 12.01s WALL ( 671 calls) g_psi : 0.14s CPU 0.15s WALL ( 479 calls) cdiaghg : 26.70s CPU 27.15s WALL ( 639 calls) cegterg:over : 5.82s CPU 5.85s WALL ( 479 calls) cegterg:upda : 4.53s CPU 4.51s WALL ( 479 calls) cegterg:last : 2.06s CPU 2.03s WALL ( 176 calls) cdiaghg:chol : 1.72s CPU 1.76s WALL ( 639 calls) cdiaghg:inve : 1.32s CPU 1.36s WALL ( 639 calls) cdiaghg:para : 2.35s CPU 2.44s WALL ( 1278 calls) Called by h_psi: h_psi:vloc : 37.58s CPU 38.17s WALL ( 671 calls) h_psi:vnl : 17.80s CPU 18.08s WALL ( 671 calls) add_vuspsi : 9.46s CPU 9.70s WALL ( 671 calls) General routines calbec : 11.51s CPU 11.54s WALL ( 847 calls) fft : 0.64s CPU 0.66s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 40.57s CPU 41.24s WALL ( 366572 calls) interpolate : 0.10s CPU 0.09s WALL ( 88 calls) Parallel routines fft_scatter : 15.73s CPU 16.06s WALL ( 366995 calls) PWSCF : 2m24.85s CPU 2m36.00s WALL This run was terminated on: 20:57: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=