Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9: 5:59 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 22 6 2971 950 140 Max 48 23 7 2977 973 147 Sum 3401 1599 447 214115 69267 10313 bravais-lattice index = 14 lattice parameter (alat) = 8.1088 a.u. unit-cell volume = 1407.2961 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 433.0000 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)= 8.108814 celldm(2)= 1.500117 celldm(3)= 1.759497 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 1.500117 0.000000 ) a(3) = ( 0.000000 0.000000 1.759497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.666615 -0.000000 ) b(3) = ( 0.000000 0.000000 0.568344 ) PseudoPot. # 1 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sc 11.00 44.95590 Sc( 1.00) Pt 10.00 195.08400 Pt( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1894481), wk = 0.0333333 k( 3) = ( 0.0000000 0.1666537 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1666537 0.1894481), wk = 0.0333333 k( 5) = ( 0.0000000 -0.3333074 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3333074 0.1894481), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.1894481), wk = 0.0666667 k( 9) = ( 0.2000000 0.1666537 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.1666537 0.1894481), wk = 0.0666667 k( 11) = ( 0.2000000 -0.3333074 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3333074 0.1894481), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.1894481), wk = 0.0666667 k( 15) = ( 0.4000000 0.1666537 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.1666537 0.1894481), wk = 0.0666667 k( 17) = ( 0.4000000 -0.3333074 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3333074 0.1894481), wk = 0.0666667 k( 19) = ( 0.0000000 0.1666537 -0.1894481), wk = 0.0333333 k( 20) = ( -0.2000000 0.1666537 -0.1894481), wk = 0.0666667 k( 21) = ( -0.4000000 0.1666537 -0.1894481), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667 k( 17) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 k( 19) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 20) = ( -0.2000000 0.2500000 -0.3333333), wk = 0.0666667 k( 21) = ( -0.4000000 0.2500000 -0.3333333), wk = 0.0666667 Dense grid: 214115 G-vectors FFT dimensions: ( 54, 81, 96) Smooth grid: 69267 G-vectors FFT dimensions: ( 40, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 268, 124) NL pseudopotentials 0.83 Mb ( 134, 408) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2974) G-vector shells 0.01 Mb ( 1511) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.03 Mb ( 268, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.54 Mb ( 408, 2, 124) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 103.98842, renormalised to 104.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 68.5 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.85E-04, avg # of iterations = 3.1 total cpu time spent up to now is 32.5 secs total energy = -708.67928214 Ry Harris-Foulkes estimate = -709.48167390 Ry estimated scf accuracy < 1.08365807 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.0 total cpu time spent up to now is 53.1 secs total energy = -708.65408147 Ry Harris-Foulkes estimate = -710.21222727 Ry estimated scf accuracy < 4.08109379 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.0 total cpu time spent up to now is 69.5 secs total energy = -709.23037494 Ry Harris-Foulkes estimate = -709.25455841 Ry estimated scf accuracy < 0.04190483 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 4.03E-05, avg # of iterations = 8.8 total cpu time spent up to now is 91.8 secs total energy = -709.26424250 Ry Harris-Foulkes estimate = -709.27533691 Ry estimated scf accuracy < 0.02532157 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-05, avg # of iterations = 11.6 total cpu time spent up to now is 115.2 secs total energy = -709.26924837 Ry Harris-Foulkes estimate = -709.27044396 Ry estimated scf accuracy < 0.00343413 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-06, avg # of iterations = 7.5 total cpu time spent up to now is 134.5 secs total energy = -709.26990403 Ry Harris-Foulkes estimate = -709.27009017 Ry estimated scf accuracy < 0.00033756 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-07, avg # of iterations = 7.0 total cpu time spent up to now is 157.8 secs total energy = -709.27001287 Ry Harris-Foulkes estimate = -709.27028818 Ry estimated scf accuracy < 0.00132325 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-07, avg # of iterations = 5.1 total cpu time spent up to now is 172.6 secs total energy = -709.27009018 Ry Harris-Foulkes estimate = -709.27015048 Ry estimated scf accuracy < 0.00017386 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 5.0 total cpu time spent up to now is 186.1 secs total energy = -709.27012179 Ry Harris-Foulkes estimate = -709.27012735 Ry estimated scf accuracy < 0.00001970 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-08, avg # of iterations = 5.2 total cpu time spent up to now is 204.4 secs total energy = -709.27012828 Ry Harris-Foulkes estimate = -709.27013454 Ry estimated scf accuracy < 0.00002569 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-08, avg # of iterations = 1.0 total cpu time spent up to now is 213.3 secs total energy = -709.27012834 Ry Harris-Foulkes estimate = -709.27012972 Ry estimated scf accuracy < 0.00000540 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-09, avg # of iterations = 5.3 total cpu time spent up to now is 229.4 secs total energy = -709.27013053 Ry Harris-Foulkes estimate = -709.27013077 Ry estimated scf accuracy < 0.00000158 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-09, avg # of iterations = 1.9 total cpu time spent up to now is 239.1 secs total energy = -709.27013036 Ry Harris-Foulkes estimate = -709.27013062 Ry estimated scf accuracy < 0.00000107 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 4.0 total cpu time spent up to now is 251.1 secs total energy = -709.27013045 Ry Harris-Foulkes estimate = -709.27013050 Ry estimated scf accuracy < 0.00000011 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 5.1 total cpu time spent up to now is 271.0 secs total energy = -709.27013051 Ry Harris-Foulkes estimate = -709.27013053 Ry estimated scf accuracy < 0.00000008 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.69E-11, avg # of iterations = 1.0 total cpu time spent up to now is 279.6 secs total energy = -709.27013050 Ry Harris-Foulkes estimate = -709.27013051 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-11, avg # of iterations = 5.3 total cpu time spent up to now is 297.5 secs total energy = -709.27013052 Ry Harris-Foulkes estimate = -709.27013052 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-11, avg # of iterations = 1.0 total cpu time spent up to now is 305.6 secs total energy = -709.27013051 Ry Harris-Foulkes estimate = -709.27013052 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 4.8 total cpu time spent up to now is 317.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8645 PWs) bands (ev): -37.0163 -37.0163 -37.0094 -37.0094 -37.0015 -37.0015 -36.9953 -36.9953 -16.0083 -16.0083 -15.9926 -15.9926 -15.9683 -15.9683 -15.9399 -15.9399 -15.5374 -15.5374 -15.5202 -15.5202 -15.4888 -15.4888 -15.4552 -15.4552 -15.4477 -15.4477 -15.4241 -15.4241 -15.4144 -15.4144 -15.3998 -15.3998 0.2006 0.2006 1.1088 1.1088 2.1695 2.1695 2.3970 2.3970 5.9942 5.9942 6.6691 6.6691 6.8747 6.8747 6.9794 6.9794 7.1866 7.1866 7.3649 7.3649 7.5116 7.5116 7.6705 7.6705 7.8281 7.8281 8.2244 8.2244 8.2380 8.2380 8.4646 8.4646 8.7462 8.7462 8.7633 8.7633 8.9436 8.9436 9.0470 9.0470 9.1252 9.1252 9.2675 9.2675 9.5106 9.5106 9.6386 9.6386 9.6578 9.6578 9.8106 9.8106 9.8651 9.8651 10.6377 10.6377 10.8272 10.8272 10.9744 10.9744 11.0746 11.0746 11.8154 11.8154 12.4507 12.4507 12.6640 12.6640 12.8042 12.8042 12.9857 12.9857 13.3208 13.3208 13.5735 13.5735 13.6712 13.6712 13.9210 13.9210 14.0369 14.0369 14.3555 14.3555 14.4470 14.4470 14.6382 14.6382 14.6871 14.6871 14.8618 14.8620 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1894 ( 8626 PWs) bands (ev): -37.0150 -37.0150 -37.0118 -37.0118 -36.9993 -36.9993 -36.9964 -36.9964 -16.0056 -16.0056 -15.9985 -15.9985 -15.9591 -15.9591 -15.9457 -15.9457 -15.5338 -15.5338 -15.5256 -15.5256 -15.4808 -15.4808 -15.4658 -15.4658 -15.4397 -15.4397 -15.4301 -15.4301 -15.4091 -15.4091 -15.4025 -15.4025 0.3938 0.3938 0.8389 0.8389 2.2411 2.2411 2.3632 2.3632 6.1991 6.1991 6.5974 6.5974 6.8246 6.8246 7.0071 7.0071 7.1342 7.1342 7.2250 7.2250 7.4837 7.4837 7.5868 7.5868 7.8184 7.8184 8.0787 8.0787 8.2610 8.2610 8.4841 8.4841 8.6954 8.6954 8.7506 8.7506 8.8917 8.8917 8.9621 8.9621 9.0709 9.0709 9.2740 9.2740 9.5644 9.5644 9.5881 9.5881 9.9226 9.9226 10.2105 10.2105 10.5126 10.5126 10.6237 10.6237 10.9534 10.9534 11.3462 11.3462 11.5610 11.5610 11.6113 11.6113 11.9619 11.9619 12.0764 12.0764 12.3003 12.3003 12.8872 12.8872 13.2424 13.2424 13.3477 13.3477 13.7045 13.7045 13.7785 13.7785 14.1020 14.1020 14.1478 14.1478 14.1977 14.1977 14.3767 14.3767 14.7606 14.7606 14.9019 14.9020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667-0.0000 ( 8676 PWs) bands (ev): -37.0141 -37.0141 -37.0073 -37.0073 -37.0037 -37.0037 -36.9974 -36.9974 -16.0015 -16.0015 -15.9843 -15.9843 -15.9728 -15.9728 -15.9467 -15.9467 -15.5272 -15.5272 -15.5106 -15.5106 -15.4899 -15.4899 -15.4627 -15.4627 -15.4478 -15.4478 -15.4278 -15.4278 -15.4201 -15.4201 -15.4064 -15.4064 0.3388 0.3388 0.9957 0.9957 2.1928 2.1928 2.3774 2.3774 5.9458 5.9458 6.6120 6.6120 6.7390 6.7390 7.0285 7.0285 7.0832 7.0832 7.2289 7.2289 7.4346 7.4346 7.5084 7.5084 7.9045 7.9045 8.0660 8.0660 8.2004 8.2004 8.4346 8.4346 8.6158 8.6158 8.8432 8.8432 8.9232 8.9232 9.0413 9.0413 9.1389 9.1389 9.4101 9.4101 9.5665 9.5665 9.5839 9.5839 9.6951 9.6951 9.8152 9.8152 10.5693 10.5693 10.6045 10.6045 10.7751 10.7751 11.3757 11.3757 11.4618 11.4618 11.9362 11.9362 12.3236 12.3236 12.7907 12.7907 12.8626 12.8626 13.2488 13.2488 13.3004 13.3004 13.4849 13.4849 13.7368 13.7368 13.8922 13.8922 13.9752 13.9752 14.3312 14.3312 14.3851 14.3851 14.5156 14.5156 14.6300 14.6300 14.8327 14.8327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667 0.1894 ( 8648 PWs) bands (ev): -37.0130 -37.0130 -37.0100 -37.0100 -37.0011 -37.0011 -36.9984 -36.9984 -15.9988 -15.9988 -15.9915 -15.9915 -15.9633 -15.9633 -15.9516 -15.9516 -15.5240 -15.5240 -15.5163 -15.5163 -15.4821 -15.4821 -15.4693 -15.4693 -15.4432 -15.4432 -15.4346 -15.4346 -15.4144 -15.4144 -15.4086 -15.4086 0.5028 0.5028 0.8393 0.8393 2.1871 2.1871 2.3077 2.3077 6.1445 6.1445 6.4530 6.4530 6.8450 6.8450 6.9446 6.9446 7.0615 7.0615 7.1921 7.1921 7.4759 7.4759 7.5385 7.5385 7.7760 7.7760 7.8756 7.8756 8.1900 8.1900 8.3507 8.3507 8.7554 8.7554 8.8207 8.8207 8.9613 8.9613 9.0640 9.0640 9.1454 9.1454 9.3051 9.3051 9.6308 9.6308 9.7228 9.7228 9.9804 9.9804 10.1275 10.1275 10.3858 10.3858 10.9222 10.9222 11.1676 11.1676 11.2733 11.2733 11.6246 11.6246 11.8753 11.8753 12.0767 12.0767 12.1595 12.1595 12.6782 12.6782 12.8991 12.8991 13.3790 13.3790 13.5559 13.5559 13.6448 13.6448 13.8286 13.8286 14.0724 14.0724 14.1183 14.1183 14.2605 14.2605 14.3438 14.3438 14.7145 14.7145 14.8463 14.8463 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3333 0.0000 ( 8644 PWs) bands (ev): -37.0089 -37.0089 -37.0089 -37.0089 -37.0024 -37.0024 -37.0023 -37.0023 -15.9866 -15.9866 -15.9866 -15.9866 -15.9642 -15.9642 -15.9641 -15.9641 -15.5056 -15.5056 -15.5056 -15.5056 -15.4839 -15.4839 -15.4839 -15.4839 -15.4423 -15.4423 -15.4423 -15.4423 -15.4166 -15.4166 -15.4166 -15.4166 0.6757 0.6757 0.6757 0.6757 2.2903 2.2903 2.2903 2.2903 6.1089 6.1089 6.1089 6.1089 6.9070 6.9070 6.9070 6.9070 7.1045 7.1045 7.1045 7.1045 7.4232 7.4232 7.4232 7.4232 7.8765 7.8765 7.8765 7.8765 8.3222 8.3222 8.3222 8.3222 8.7551 8.7551 8.7551 8.7551 8.9655 8.9655 8.9655 8.9655 9.3252 9.3252 9.3252 9.3252 9.4946 9.4946 9.4946 9.4946 9.8348 9.8348 9.8348 9.8348 10.4861 10.4861 10.4861 10.4861 11.7626 11.7626 11.7626 11.7626 12.1789 12.1789 12.1789 12.1789 12.5132 12.5132 12.5132 12.5132 13.0848 13.0848 13.0848 13.0848 13.2694 13.2694 13.2694 13.2694 13.4960 13.4960 13.4960 13.4960 14.0647 14.0647 14.0647 14.0647 14.3028 14.3028 14.3028 14.3028 15.0109 15.0109 15.0112 15.0112 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 0.5872 0.5872 0.5871 0.5871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3333 0.1894 ( 8622 PWs) bands (ev): -37.0089 -37.0089 -37.0089 -37.0089 -37.0024 -37.0024 -37.0024 -37.0024 -15.9859 -15.9859 -15.9859 -15.9859 -15.9647 -15.9647 -15.9647 -15.9647 -15.5051 -15.5051 -15.5051 -15.5051 -15.4836 -15.4836 -15.4836 -15.4836 -15.4435 -15.4435 -15.4435 -15.4435 -15.4163 -15.4163 -15.4162 -15.4162 0.7274 0.7274 0.7274 0.7274 2.1890 2.1890 2.1890 2.1890 6.2197 6.2197 6.2197 6.2197 6.8524 6.8524 6.8524 6.8524 7.1037 7.1037 7.1037 7.1037 7.4488 7.4488 7.4488 7.4488 7.7400 7.7400 7.7400 7.7400 8.2014 8.2014 8.2015 8.2015 8.8919 8.8919 8.8919 8.8919 9.0222 9.0222 9.0222 9.0222 9.3148 9.3148 9.3148 9.3148 9.5701 9.5701 9.5701 9.5701 10.0300 10.0300 10.0300 10.0300 11.0041 11.0041 11.0041 11.0041 11.1361 11.1361 11.1361 11.1361 12.0419 12.0419 12.0419 12.0419 12.3824 12.3824 12.3824 12.3824 12.7736 12.7736 12.7736 12.7736 13.4642 13.4642 13.4642 13.4642 13.7322 13.7322 13.7322 13.7322 14.0600 14.0600 14.0600 14.0600 14.5514 14.5514 14.5514 14.5514 14.7136 14.7136 14.7136 14.7136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 8663 PWs) bands (ev): -37.0154 -37.0154 -37.0098 -37.0098 -37.0008 -37.0008 -36.9958 -36.9958 -16.0069 -16.0069 -15.9942 -15.9942 -15.9668 -15.9668 -15.9440 -15.9440 -15.5359 -15.5359 -15.5238 -15.5238 -15.4839 -15.4839 -15.4593 -15.4593 -15.4474 -15.4474 -15.4315 -15.4315 -15.4136 -15.4136 -15.4029 -15.4029 0.4552 0.4552 1.2722 1.2722 2.1633 2.1633 2.2905 2.2905 6.3628 6.3628 6.5259 6.5259 6.8403 6.8403 7.0676 7.0676 7.2216 7.2216 7.3567 7.3567 7.4945 7.4945 7.6148 7.6148 7.6494 7.6494 8.2086 8.2086 8.2639 8.2639 8.3862 8.3862 8.5460 8.5460 8.8952 8.8952 8.9660 8.9660 8.9729 8.9729 9.1152 9.1152 9.2888 9.2888 9.4426 9.4426 9.5637 9.5637 9.7232 9.7232 9.9851 9.9851 10.0159 10.0159 10.3995 10.3995 10.6605 10.6605 10.7790 10.7790 10.9455 10.9455 11.4958 11.4958 11.8796 11.8796 12.3363 12.3363 12.8182 12.8182 12.9229 12.9229 13.4159 13.4159 13.4707 13.4707 13.5443 13.5443 14.0053 14.0053 14.0592 14.0592 14.2197 14.2197 14.4368 14.4368 14.6672 14.6672 14.7275 14.7275 14.8151 14.8151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1894 ( 8660 PWs) bands (ev): -37.0143 -37.0143 -37.0116 -37.0116 -36.9992 -36.9992 -36.9968 -36.9968 -16.0046 -16.0046 -15.9987 -15.9987 -15.9599 -15.9599 -15.9489 -15.9489 -15.5330 -15.5330 -15.5270 -15.5270 -15.4791 -15.4791 -15.4674 -15.4674 -15.4426 -15.4426 -15.4334 -15.4334 -15.4109 -15.4109 -15.4050 -15.4050 0.6307 0.6307 1.0311 1.0311 2.2108 2.2108 2.2825 2.2825 6.5255 6.5255 6.5770 6.5770 6.7025 6.7025 6.8660 6.8660 7.1913 7.1913 7.2825 7.2825 7.5022 7.5022 7.5829 7.5829 7.7822 7.7822 8.0842 8.0842 8.3167 8.3167 8.4462 8.4462 8.5745 8.5745 8.7760 8.7760 8.9080 8.9080 9.0386 9.0386 9.1361 9.1361 9.2684 9.2684 9.4964 9.4964 9.6210 9.6210 9.8589 9.8589 10.1937 10.1937 10.2545 10.2545 10.5930 10.5930 10.6457 10.6457 10.8970 10.8970 11.0944 11.0944 11.3056 11.3056 11.5233 11.5233 12.2861 12.2861 12.5234 12.5234 12.6895 12.6895 13.4504 13.4504 13.5551 13.5551 13.7081 13.7081 13.9655 13.9655 14.0054 14.0054 14.0740 14.0740 14.3440 14.3440 14.6885 14.6885 14.7423 14.7423 14.8472 14.8473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1667-0.0000 ( 8641 PWs) bands (ev): -37.0133 -37.0133 -37.0077 -37.0077 -37.0030 -37.0030 -36.9979 -36.9979 -16.0001 -16.0001 -15.9861 -15.9861 -15.9715 -15.9715 -15.9504 -15.9504 -15.5258 -15.5258 -15.5142 -15.5142 -15.4855 -15.4855 -15.4666 -15.4666 -15.4475 -15.4475 -15.4320 -15.4320 -15.4214 -15.4214 -15.4098 -15.4098 0.5797 0.5797 1.1671 1.1671 2.1912 2.1912 2.2954 2.2954 6.2216 6.2216 6.4541 6.4541 6.7177 6.7177 6.9527 6.9527 7.0965 7.0965 7.2909 7.2909 7.4252 7.4252 7.5350 7.5350 7.9326 7.9326 8.0331 8.0331 8.1592 8.1592 8.3107 8.3107 8.5686 8.5686 8.8316 8.8316 9.0020 9.0020 9.0919 9.0919 9.1805 9.1805 9.4004 9.4004 9.4864 9.4864 9.6037 9.6037 9.6695 9.6695 9.9402 9.9402 10.3731 10.3731 10.5550 10.5550 10.6455 10.6455 11.0886 11.0886 11.3250 11.3250 11.7058 11.7058 11.8746 11.8746 12.3124 12.3124 12.7312 12.7312 13.0664 13.0664 13.3703 13.3703 13.4442 13.4442 13.5980 13.5980 13.7906 13.7906 14.1418 14.1418 14.1610 14.1610 14.4230 14.4230 14.7128 14.7128 14.7598 14.7598 15.0072 15.0082 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 0.8466 0.8466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1667 0.1894 ( 8649 PWs) bands (ev): -37.0123 -37.0123 -37.0098 -37.0098 -37.0011 -37.0011 -36.9988 -36.9988 -15.9978 -15.9978 -15.9915 -15.9915 -15.9644 -15.9644 -15.9545 -15.9545 -15.5232 -15.5232 -15.5176 -15.5176 -15.4808 -15.4808 -15.4712 -15.4712 -15.4450 -15.4450 -15.4361 -15.4361 -15.4174 -15.4174 -15.4115 -15.4115 0.7272 0.7272 1.0273 1.0273 2.1796 2.1796 2.2581 2.2581 6.2491 6.2491 6.3817 6.3817 6.7226 6.7226 6.8731 6.8731 7.1750 7.1750 7.2697 7.2697 7.4831 7.4831 7.5536 7.5536 7.8445 7.8445 7.9426 7.9426 8.2199 8.2199 8.4060 8.4060 8.5789 8.5789 8.8608 8.8608 8.9477 8.9477 9.1118 9.1118 9.2032 9.2032 9.3762 9.3762 9.5842 9.5842 9.6726 9.6726 9.8015 9.8015 9.9789 9.9789 10.2056 10.2056 10.6297 10.6297 10.9540 10.9540 11.1591 11.1591 11.3233 11.3233 11.4268 11.4268 11.8301 11.8301 12.3363 12.3363 12.5467 12.5467 12.7698 12.7698 13.4845 13.4845 13.5822 13.5822 13.6527 13.6527 13.8947 13.8947 13.9736 13.9736 14.1445 14.1445 14.5327 14.5327 14.6072 14.6072 14.6752 14.6752 14.8975 14.8975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3333 0.0000 ( 8644 PWs) bands (ev): -37.0081 -37.0081 -37.0081 -37.0081 -37.0029 -37.0029 -37.0028 -37.0028 -15.9864 -15.9864 -15.9838 -15.9838 -15.9670 -15.9670 -15.9670 -15.9670 -15.5041 -15.5041 -15.5040 -15.5040 -15.4870 -15.4870 -15.4868 -15.4868 -15.4431 -15.4431 -15.4399 -15.4399 -15.4215 -15.4215 -15.4209 -15.4209 0.8778 0.8778 0.8839 0.8839 2.2473 2.2473 2.2769 2.2769 6.1834 6.1834 6.2122 6.2122 6.6723 6.6723 6.7725 6.7725 7.1378 7.1378 7.2430 7.2430 7.4118 7.4118 7.4788 7.4788 7.8718 7.8718 7.9999 7.9999 8.2347 8.2347 8.3514 8.3514 8.4166 8.4166 8.9399 8.9399 8.9727 8.9727 9.1009 9.1009 9.2215 9.2215 9.4984 9.4984 9.4984 9.4984 9.5395 9.5395 9.5999 9.5999 9.9497 9.9497 10.3796 10.3796 10.5686 10.5686 11.2657 11.2657 11.3907 11.3907 11.5765 11.5765 11.8129 11.8129 12.4154 12.4154 12.4550 12.4550 12.9157 12.9157 12.9922 12.9922 13.0434 13.0434 13.0745 13.0745 13.5765 13.5765 13.5809 13.5809 13.9831 13.9831 14.0407 14.0407 14.7964 14.7964 14.8491 14.8491 14.9475 14.9475 14.9582 14.9582 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 0.9992 0.9992 0.9677 0.9677 0.7529 0.7529 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3333 0.1894 ( 8658 PWs) bands (ev): -37.0081 -37.0081 -37.0081 -37.0081 -37.0029 -37.0029 -37.0028 -37.0028 -15.9854 -15.9854 -15.9841 -15.9841 -15.9675 -15.9675 -15.9674 -15.9674 -15.5046 -15.5046 -15.5046 -15.5046 -15.4857 -15.4857 -15.4855 -15.4855 -15.4439 -15.4439 -15.4423 -15.4423 -15.4206 -15.4206 -15.4204 -15.4204 0.9232 0.9232 0.9261 0.9261 2.1814 2.1814 2.1960 2.1960 6.1431 6.1431 6.1514 6.1514 6.7406 6.7406 6.7856 6.7856 7.1783 7.1783 7.2508 7.2508 7.4791 7.4791 7.4866 7.4866 7.8144 7.8144 7.8931 7.8931 8.2192 8.2192 8.3076 8.3076 8.6244 8.6244 8.9340 8.9340 9.0215 9.0215 9.1170 9.1170 9.3132 9.3132 9.4231 9.4231 9.5328 9.5328 9.6606 9.6606 9.7621 9.7621 9.8734 9.8734 10.4465 10.4465 10.5463 10.5463 10.9792 10.9792 11.2865 11.2865 11.6078 11.6078 11.8508 11.8508 12.3021 12.3021 12.3201 12.3201 12.7936 12.7936 12.8084 12.8084 13.3459 13.3459 13.3523 13.3523 13.6824 13.6824 13.7262 13.7262 14.2241 14.2241 14.2392 14.2392 14.5883 14.5883 14.5978 14.5978 14.7310 14.7310 14.7507 14.7507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 8630 PWs) bands (ev): -37.0133 -37.0133 -37.0111 -37.0111 -36.9992 -36.9992 -36.9972 -36.9972 -16.0032 -16.0032 -15.9983 -15.9983 -15.9619 -15.9619 -15.9532 -15.9532 -15.5328 -15.5328 -15.5291 -15.5291 -15.4743 -15.4743 -15.4657 -15.4657 -15.4488 -15.4488 -15.4434 -15.4434 -15.4124 -15.4124 -15.4085 -15.4085 1.1134 1.1134 1.6679 1.6679 1.8536 1.8536 2.0350 2.0350 6.2700 6.2700 6.3821 6.3821 6.9439 6.9439 7.0141 7.0141 7.4362 7.4362 7.5082 7.5082 7.6473 7.6473 7.8235 7.8235 8.0029 8.0029 8.1309 8.1309 8.2122 8.2122 8.4292 8.4292 8.4428 8.4428 8.6817 8.6817 8.9304 8.9304 9.0901 9.0901 9.1006 9.1006 9.3084 9.3084 9.4447 9.4447 9.4867 9.4867 9.6482 9.6482 9.9304 9.9304 9.9764 9.9764 10.1838 10.1838 10.3919 10.3919 10.4585 10.4585 10.7129 10.7129 10.9217 10.9217 11.0250 11.0250 11.8758 11.8758 12.0177 12.0177 12.5577 12.5577 13.6340 13.6340 13.7395 13.7395 13.8023 13.8023 13.8619 13.8619 14.2274 14.2274 14.4132 14.4132 14.5686 14.5686 14.7667 14.7667 14.8635 14.8635 14.9467 14.9468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1894 ( 8643 PWs) bands (ev): -37.0128 -37.0128 -37.0117 -37.0117 -36.9986 -36.9986 -36.9977 -36.9977 -16.0021 -16.0021 -15.9997 -15.9997 -15.9598 -15.9598 -15.9554 -15.9554 -15.5313 -15.5313 -15.5293 -15.5293 -15.4753 -15.4753 -15.4706 -15.4706 -15.4461 -15.4461 -15.4410 -15.4410 -15.4119 -15.4119 -15.4093 -15.4093 1.2297 1.2297 1.4891 1.4891 1.9400 1.9400 2.0127 2.0127 6.1404 6.1404 6.1630 6.1630 7.1050 7.1050 7.2272 7.2272 7.3822 7.3822 7.4759 7.4759 7.6838 7.6838 7.7796 7.7796 7.9984 7.9984 8.1959 8.1959 8.2983 8.2983 8.4136 8.4136 8.5496 8.5496 8.7539 8.7539 8.8969 8.8969 9.0047 9.0047 9.1300 9.1300 9.3478 9.3478 9.4554 9.4554 9.5449 9.5449 9.6790 9.6790 9.7596 9.7596 9.8854 9.8854 10.0470 10.0470 10.3479 10.3479 10.5453 10.5453 10.8301 10.8301 10.8925 10.8925 11.2469 11.2469 11.6224 11.6224 12.1857 12.1857 12.4048 12.4048 13.6016 13.6016 13.6450 13.6450 13.9257 13.9257 13.9653 13.9653 14.1852 14.1852 14.2665 14.2665 14.5711 14.5711 14.6617 14.6617 14.9877 14.9877 15.0305 15.0306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1667-0.0000 ( 8657 PWs) bands (ev): -37.0112 -37.0112 -37.0091 -37.0091 -37.0012 -37.0012 -36.9993 -36.9993 -15.9963 -15.9963 -15.9908 -15.9908 -15.9670 -15.9670 -15.9589 -15.9589 -15.5227 -15.5227 -15.5192 -15.5192 -15.4785 -15.4785 -15.4726 -15.4726 -15.4476 -15.4476 -15.4417 -15.4417 -15.4210 -15.4210 -15.4164 -15.4164 1.2031 1.2031 1.5993 1.5993 1.8996 1.8996 2.0329 2.0329 6.2247 6.2247 6.4261 6.4261 6.5635 6.5635 6.8465 6.8465 7.4584 7.4584 7.4920 7.4920 7.6013 7.6013 7.7606 7.7606 7.9288 7.9288 8.0294 8.0294 8.1957 8.1957 8.3810 8.3810 8.4565 8.4565 8.7332 8.7332 9.0363 9.0363 9.1123 9.1123 9.2127 9.2127 9.3814 9.3814 9.5163 9.5163 9.5927 9.5927 9.6957 9.6957 9.8805 9.8805 10.0097 10.0097 10.1206 10.1206 10.3461 10.3461 10.5205 10.5205 10.7290 10.7290 11.1502 11.1502 11.5213 11.5213 12.0451 12.0451 12.1949 12.1949 12.6743 12.6743 13.5334 13.5334 13.6809 13.6809 13.7889 13.7889 13.9352 13.9352 14.3298 14.3298 14.5095 14.5095 14.6266 14.6266 14.7822 14.7822 14.8113 14.8114 14.9708 14.9709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1667 0.1894 ( 8646 PWs) bands (ev): -37.0107 -37.0107 -37.0097 -37.0097 -37.0007 -37.0007 -36.9997 -36.9997 -15.9951 -15.9951 -15.9924 -15.9924 -15.9648 -15.9648 -15.9608 -15.9608 -15.5216 -15.5216 -15.5199 -15.5199 -15.4783 -15.4783 -15.4747 -15.4747 -15.4465 -15.4465 -15.4416 -15.4416 -15.4199 -15.4199 -15.4170 -15.4170 1.2981 1.2981 1.4938 1.4938 1.9427 1.9427 2.0053 2.0053 6.1169 6.1169 6.1692 6.1692 6.7088 6.7088 6.8017 6.8017 7.5140 7.5140 7.5900 7.5900 7.6605 7.6605 7.7613 7.7613 7.9856 7.9856 8.1122 8.1122 8.2688 8.2688 8.3839 8.3839 8.5274 8.5274 8.7985 8.7985 8.9324 8.9324 9.0866 9.0866 9.2345 9.2345 9.3859 9.3859 9.5130 9.5130 9.6106 9.6106 9.6926 9.6926 9.7825 9.7825 9.8983 9.8983 9.9836 9.9836 10.3907 10.3907 10.5773 10.5773 10.8981 10.8981 11.0018 11.0018 11.6803 11.6803 11.8878 11.8878 12.4186 12.4186 12.6261 12.6261 13.6043 13.6043 13.6668 13.6668 13.7689 13.7689 13.8966 13.8966 14.3085 14.3085 14.3592 14.3592 14.5975 14.5975 14.7606 14.7606 14.9144 14.9144 14.9961 14.9961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3333-0.0000 ( 8674 PWs) bands (ev): -37.0062 -37.0062 -37.0062 -37.0062 -37.0042 -37.0042 -37.0042 -37.0042 -15.9822 -15.9822 -15.9793 -15.9793 -15.9744 -15.9744 -15.9732 -15.9732 -15.5000 -15.5000 -15.4996 -15.4996 -15.4937 -15.4937 -15.4932 -15.4932 -15.4400 -15.4400 -15.4364 -15.4364 -15.4313 -15.4313 -15.4301 -15.4301 1.4024 1.4024 1.4204 1.4204 1.9725 1.9725 2.0053 2.0053 6.2430 6.2430 6.2449 6.2449 6.5642 6.5642 6.5667 6.5667 7.3988 7.3988 7.4357 7.4357 7.5935 7.5935 7.6675 7.6675 7.9058 7.9058 8.0870 8.0870 8.2252 8.2252 8.2282 8.2282 8.4185 8.4185 8.8558 8.8558 9.0047 9.0047 9.1435 9.1435 9.2995 9.2995 9.4817 9.4817 9.5987 9.5987 9.6418 9.6418 9.6698 9.6698 9.9472 9.9472 10.0529 10.0529 10.0791 10.0791 10.3088 10.3088 10.5061 10.5061 10.7975 10.7975 11.1000 11.1000 12.4057 12.4057 12.4088 12.4088 12.5780 12.5780 12.6237 12.6237 13.4458 13.4458 13.4786 13.4786 13.7572 13.7572 13.7734 13.7734 14.4466 14.4466 14.4855 14.4855 14.7608 14.7608 14.7825 14.7825 14.9311 14.9311 14.9429 14.9429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3333 0.1894 ( 8678 PWs) bands (ev): -37.0062 -37.0062 -37.0062 -37.0062 -37.0042 -37.0042 -37.0042 -37.0042 -15.9816 -15.9816 -15.9802 -15.9802 -15.9741 -15.9741 -15.9734 -15.9734 -15.5037 -15.5037 -15.5036 -15.5036 -15.4889 -15.4889 -15.4885 -15.4885 -15.4425 -15.4425 -15.4407 -15.4407 -15.4286 -15.4286 -15.4278 -15.4278 1.4285 1.4285 1.4374 1.4374 1.9632 1.9632 1.9797 1.9797 6.1368 6.1368 6.1381 6.1381 6.5048 6.5048 6.5058 6.5058 7.4965 7.4965 7.5221 7.5221 7.6252 7.6252 7.6762 7.6762 7.9736 7.9736 8.1580 8.1580 8.3193 8.3193 8.3336 8.3336 8.5022 8.5022 8.8642 8.8642 8.9431 8.9431 9.1568 9.1568 9.3323 9.3323 9.4428 9.4428 9.4540 9.4540 9.6843 9.6843 9.7049 9.7049 9.8264 9.8264 9.9153 9.9153 9.9363 9.9363 10.4488 10.4488 10.5859 10.5859 10.9002 10.9002 10.9749 10.9749 12.4311 12.4311 12.4498 12.4498 12.6966 12.6966 12.7085 12.7085 13.5696 13.5696 13.5866 13.5866 13.7093 13.7093 13.7269 13.7269 14.4375 14.4375 14.4402 14.4402 14.6661 14.6661 14.6789 14.6789 14.7799 14.7799 14.7805 14.7805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667-0.1894 ( 8648 PWs) bands (ev): -37.0130 -37.0130 -37.0100 -37.0100 -37.0011 -37.0011 -36.9984 -36.9984 -15.9988 -15.9988 -15.9915 -15.9915 -15.9633 -15.9633 -15.9516 -15.9516 -15.5240 -15.5240 -15.5163 -15.5163 -15.4821 -15.4821 -15.4693 -15.4693 -15.4432 -15.4432 -15.4345 -15.4345 -15.4144 -15.4144 -15.4086 -15.4086 0.5028 0.5028 0.8393 0.8393 2.1871 2.1871 2.3077 2.3077 6.1445 6.1445 6.4530 6.4530 6.8450 6.8450 6.9446 6.9446 7.0615 7.0615 7.1921 7.1921 7.4759 7.4759 7.5385 7.5385 7.7760 7.7760 7.8755 7.8755 8.1900 8.1900 8.3507 8.3507 8.7554 8.7554 8.8207 8.8207 8.9613 8.9613 9.0640 9.0640 9.1454 9.1454 9.3051 9.3051 9.6308 9.6308 9.7228 9.7228 9.9804 9.9804 10.1275 10.1275 10.3858 10.3858 10.9222 10.9222 11.1676 11.1676 11.2733 11.2733 11.6246 11.6246 11.8753 11.8753 12.0767 12.0767 12.1595 12.1595 12.6782 12.6782 12.8991 12.8991 13.3790 13.3790 13.5559 13.5559 13.6447 13.6447 13.8286 13.8286 14.0724 14.0724 14.1183 14.1183 14.2605 14.2605 14.3438 14.3438 14.7145 14.7145 14.8463 14.8463 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2000 0.1667-0.1894 ( 8649 PWs) bands (ev): -37.0123 -37.0123 -37.0098 -37.0098 -37.0011 -37.0011 -36.9988 -36.9988 -15.9978 -15.9978 -15.9915 -15.9915 -15.9644 -15.9644 -15.9545 -15.9545 -15.5232 -15.5232 -15.5176 -15.5176 -15.4808 -15.4808 -15.4712 -15.4712 -15.4450 -15.4450 -15.4361 -15.4361 -15.4174 -15.4174 -15.4115 -15.4115 0.7272 0.7272 1.0273 1.0273 2.1796 2.1796 2.2581 2.2581 6.2491 6.2491 6.3817 6.3817 6.7226 6.7226 6.8731 6.8731 7.1750 7.1750 7.2697 7.2697 7.4831 7.4831 7.5536 7.5536 7.8445 7.8445 7.9426 7.9426 8.2199 8.2199 8.4060 8.4060 8.5789 8.5789 8.8608 8.8608 8.9477 8.9477 9.1118 9.1118 9.2032 9.2032 9.3762 9.3762 9.5842 9.5842 9.6726 9.6726 9.8015 9.8015 9.9789 9.9789 10.2056 10.2056 10.6297 10.6297 10.9540 10.9540 11.1591 11.1591 11.3233 11.3233 11.4268 11.4268 11.8301 11.8301 12.3363 12.3363 12.5466 12.5466 12.7698 12.7698 13.4845 13.4845 13.5822 13.5822 13.6527 13.6527 13.8947 13.8947 13.9736 13.9736 14.1445 14.1445 14.5328 14.5328 14.6072 14.6072 14.6752 14.6752 14.8975 14.8975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.4000 0.1667-0.1894 ( 8646 PWs) bands (ev): -37.0107 -37.0107 -37.0097 -37.0097 -37.0007 -37.0007 -36.9997 -36.9997 -15.9951 -15.9951 -15.9924 -15.9924 -15.9648 -15.9648 -15.9608 -15.9608 -15.5216 -15.5216 -15.5199 -15.5199 -15.4783 -15.4783 -15.4747 -15.4747 -15.4465 -15.4465 -15.4416 -15.4416 -15.4199 -15.4199 -15.4170 -15.4170 1.2981 1.2981 1.4938 1.4938 1.9427 1.9427 2.0053 2.0053 6.1169 6.1169 6.1692 6.1692 6.7088 6.7088 6.8017 6.8017 7.5139 7.5139 7.5900 7.5900 7.6605 7.6605 7.7613 7.7613 7.9856 7.9856 8.1122 8.1122 8.2688 8.2688 8.3839 8.3839 8.5274 8.5274 8.7985 8.7985 8.9324 8.9324 9.0866 9.0866 9.2345 9.2345 9.3859 9.3859 9.5130 9.5130 9.6106 9.6106 9.6926 9.6926 9.7825 9.7825 9.8983 9.8983 9.9836 9.9836 10.3907 10.3907 10.5773 10.5773 10.8981 10.8981 11.0018 11.0018 11.6803 11.6803 11.8878 11.8878 12.4186 12.4186 12.6261 12.6261 13.6043 13.6043 13.6668 13.6668 13.7689 13.7689 13.8966 13.8966 14.3085 14.3085 14.3592 14.3592 14.5975 14.5975 14.7606 14.7606 14.9144 14.9144 14.9961 14.9961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.0896 ev ! total energy = -709.27013052 Ry Harris-Foulkes estimate = -709.27013052 Ry estimated scf accuracy < 3.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -78.35088810 Ry hartree contribution = 107.21799430 Ry xc contribution = -182.40451176 Ry ewald contribution = -555.73257526 Ry smearing contrib. (-TS) = -0.00014971 Ry convergence has been achieved in 19 iterations Writing output data file ScPPt.save init_run : 5.19s CPU 5.36s WALL ( 1 calls) electrons : 306.39s CPU 309.05s WALL ( 1 calls) Called by init_run: wfcinit : 4.62s CPU 4.72s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 270.20s CPU 272.44s WALL ( 20 calls) sum_band : 31.88s CPU 32.23s WALL ( 20 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 20 calls) v_h : 0.02s CPU 0.02s WALL ( 20 calls) v_xc : 0.16s CPU 0.16s WALL ( 20 calls) newd : 4.02s CPU 4.06s WALL ( 20 calls) mix_rho : 0.19s CPU 0.21s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.37s WALL ( 861 calls) cegterg : 264.03s CPU 266.03s WALL ( 420 calls) Called by sum_band: sum_band:bec : 6.14s CPU 6.09s WALL ( 420 calls) addusdens : 2.53s CPU 2.54s WALL ( 20 calls) Called by *egterg: h_psi : 128.80s CPU 130.78s WALL ( 2451 calls) s_psi : 16.54s CPU 16.65s WALL ( 2451 calls) g_psi : 0.17s CPU 0.15s WALL ( 2010 calls) cdiaghg : 97.72s CPU 97.88s WALL ( 2409 calls) cegterg:over : 10.52s CPU 10.55s WALL ( 2010 calls) cegterg:upda : 6.52s CPU 6.59s WALL ( 2010 calls) cegterg:last : 2.54s CPU 2.52s WALL ( 455 calls) cdiaghg:chol : 3.78s CPU 3.81s WALL ( 2409 calls) cdiaghg:inve : 2.93s CPU 2.92s WALL ( 2409 calls) cdiaghg:para : 6.85s CPU 6.82s WALL ( 4818 calls) Called by h_psi: h_psi:vloc : 100.52s CPU 102.37s WALL ( 2451 calls) h_psi:vnl : 28.06s CPU 28.17s WALL ( 2451 calls) add_vuspsi : 14.85s CPU 14.90s WALL ( 2451 calls) General routines calbec : 17.58s CPU 17.74s WALL ( 2871 calls) fft : 0.65s CPU 0.61s WALL ( 614 calls) ffts : 0.04s CPU 0.06s WALL ( 160 calls) fftw : 113.08s CPU 115.02s WALL ( 713496 calls) interpolate : 0.22s CPU 0.22s WALL ( 160 calls) Parallel routines fft_scatter : 85.96s CPU 87.52s WALL ( 714270 calls) PWSCF : 5m20.40s CPU 5m25.64s WALL This run was terminated on: 9:11:25 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=