Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:17:15 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 45 29 8 2151 1117 182 Max 46 30 9 2156 1136 191 Sum 1651 1065 323 77545 40665 6717 bravais-lattice index = 14 lattice parameter (alat) = 10.6563 a.u. unit-cell volume = 1107.5364 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 258.0000 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)= 10.656335 celldm(2)= 1.000000 celldm(3)= 1.294535 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.707212 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.707212 0.707002 0.000000 ) a(3) = ( 0.000000 0.000000 1.294535 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.000297 -0.000000 ) b(2) = ( 0.000000 1.414423 -0.000000 ) b(3) = ( 0.000000 0.000000 0.772478 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 In 13.00 114.81800 In( 1.00) Ni 10.00 58.69340 Ni( 1.00) Y 11.00 88.90590 Y( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6472675 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6472675 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2574927), wk = 0.0266667 k( 3) = ( 0.0000000 0.2828847 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2828847 0.2574927), wk = 0.0533333 k( 5) = ( 0.0000000 0.5657693 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.5657693 0.2574927), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000593 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000593 0.2574927), wk = 0.0533333 k( 9) = ( 0.2000000 0.4829440 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.4829440 0.2574927), wk = 0.0533333 k( 11) = ( 0.2000000 0.7658287 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.7658287 0.2574927), wk = 0.0533333 k( 13) = ( 0.2000000 -0.3657100 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.3657100 0.2574927), wk = 0.0533333 k( 15) = ( 0.2000000 -0.0828253 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.0828253 0.2574927), wk = 0.0533333 k( 17) = ( 0.4000000 0.4001187 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.4001187 0.2574927), wk = 0.0533333 k( 19) = ( 0.4000000 0.6830033 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.6830033 0.2574927), wk = 0.0533333 k( 21) = ( 0.4000000 0.9658880 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.9658880 0.2574927), wk = 0.0533333 k( 23) = ( 0.4000000 -0.1656507 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.1656507 0.2574927), wk = 0.0533333 k( 25) = ( 0.4000000 0.1172340 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 0.1172340 0.2574927), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 25) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 Dense grid: 77545 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 40665 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 294, 112) NL pseudopotentials 0.61 Mb ( 147, 272) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2156) G-vector shells 0.01 Mb ( 1101) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.01 Mb ( 294, 448) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.93 Mb ( 272, 2, 112) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 93.97964, renormalised to 94.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 54.7 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 14.1 secs total energy = -927.15830545 Ry Harris-Foulkes estimate = -929.43139339 Ry estimated scf accuracy < 2.60340573 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-03, avg # of iterations = 6.5 total cpu time spent up to now is 30.1 secs total energy = -922.26038914 Ry Harris-Foulkes estimate = -942.34836433 Ry estimated scf accuracy < 127.30668121 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-03, avg # of iterations = 4.1 total cpu time spent up to now is 42.1 secs total energy = -929.07476579 Ry Harris-Foulkes estimate = -929.20307365 Ry estimated scf accuracy < 0.47500670 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-04, avg # of iterations = 2.0 total cpu time spent up to now is 49.3 secs total energy = -929.05343493 Ry Harris-Foulkes estimate = -929.10611393 Ry estimated scf accuracy < 0.28053569 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-04, avg # of iterations = 2.7 total cpu time spent up to now is 56.8 secs total energy = -929.05785423 Ry Harris-Foulkes estimate = -929.07065036 Ry estimated scf accuracy < 0.02850674 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-05, avg # of iterations = 5.4 total cpu time spent up to now is 70.1 secs total energy = -929.06723318 Ry Harris-Foulkes estimate = -929.07008022 Ry estimated scf accuracy < 0.01279294 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 2.0 total cpu time spent up to now is 77.2 secs total energy = -929.06859890 Ry Harris-Foulkes estimate = -929.06869116 Ry estimated scf accuracy < 0.00057072 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-07, avg # of iterations = 5.4 total cpu time spent up to now is 88.7 secs total energy = -929.06866930 Ry Harris-Foulkes estimate = -929.06872861 Ry estimated scf accuracy < 0.00022119 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-07, avg # of iterations = 2.0 total cpu time spent up to now is 95.8 secs total energy = -929.06868521 Ry Harris-Foulkes estimate = -929.06868808 Ry estimated scf accuracy < 0.00001430 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 3.9 total cpu time spent up to now is 105.3 secs total energy = -929.06868764 Ry Harris-Foulkes estimate = -929.06868805 Ry estimated scf accuracy < 0.00000233 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-09, avg # of iterations = 2.0 total cpu time spent up to now is 112.7 secs total energy = -929.06868788 Ry Harris-Foulkes estimate = -929.06868794 Ry estimated scf accuracy < 0.00000027 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-10, avg # of iterations = 2.6 total cpu time spent up to now is 120.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5073 PWs) bands (ev): -30.2155 -30.2155 -30.2083 -30.2083 -11.2381 -11.2381 -11.2031 -11.2031 -9.8567 -9.8567 -9.7768 -9.7768 -9.7576 -9.7576 -9.7524 -9.7524 -2.3650 -2.3650 -2.3219 -2.3219 -2.3210 -2.3210 -2.2965 -2.2965 -2.2905 -2.2905 -2.2659 -2.2659 -2.2500 -2.2500 -2.2326 -2.2326 -1.5441 -1.5441 -1.5221 -1.5221 -1.5134 -1.5134 -1.4983 -1.4983 -1.4700 -1.4700 -1.4116 -1.4116 -1.4049 -1.4049 -1.3540 -1.3540 -1.3323 -1.3323 -1.3119 -1.3119 -1.2980 -1.2980 -1.2468 -1.2468 3.3096 3.3096 6.0505 6.0505 6.4727 6.4727 9.2451 9.2451 9.5053 9.5053 9.7920 9.7920 10.2118 10.2118 10.3509 10.3509 10.3978 10.3978 10.7613 10.7613 10.8605 10.8605 10.9879 10.9879 10.9949 10.9949 11.1760 11.1760 11.2030 11.2030 11.5292 11.5292 11.7581 11.7581 12.2258 12.2258 12.8633 12.8633 13.1073 13.1073 13.2344 13.2344 13.3445 13.3445 13.7563 13.7563 14.6426 14.6426 14.8972 14.8972 15.3010 15.3010 15.4103 15.4103 16.1575 16.1575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2575 ( 5094 PWs) bands (ev): -30.2137 -30.2137 -30.2101 -30.2101 -11.2292 -11.2292 -11.2117 -11.2117 -9.8391 -9.8391 -9.8007 -9.8007 -9.7546 -9.7546 -9.7500 -9.7500 -2.3519 -2.3519 -2.3342 -2.3342 -2.3060 -2.3060 -2.2987 -2.2987 -2.2827 -2.2827 -2.2665 -2.2665 -2.2566 -2.2566 -2.2389 -2.2389 -1.5442 -1.5442 -1.5359 -1.5359 -1.5059 -1.5059 -1.4856 -1.4856 -1.4632 -1.4632 -1.4281 -1.4281 -1.3801 -1.3801 -1.3591 -1.3591 -1.3301 -1.3301 -1.3199 -1.3199 -1.2947 -1.2947 -1.2707 -1.2707 3.6629 3.6629 4.6833 4.6833 7.9858 7.9858 9.0065 9.0065 9.5993 9.5993 9.7807 9.7807 10.3139 10.3139 10.4544 10.4544 10.6002 10.6002 10.6965 10.6965 10.8278 10.8278 10.8768 10.8768 10.9364 10.9364 11.1093 11.1093 11.1347 11.1347 11.5964 11.5964 11.7138 11.7138 11.8318 11.8318 12.4132 12.4132 12.5590 12.5590 13.5529 13.5529 13.6510 13.6510 13.7312 13.7312 14.8948 14.8948 15.3372 15.3372 15.5459 15.5459 15.6663 15.6663 16.2046 16.2046 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 0.5668 0.5668 0.0000 0.0000 0.0000 0.0000 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 0.2829-0.0000 ( 5080 PWs) bands (ev): -30.2148 -30.2148 -30.2077 -30.2077 -11.2417 -11.2417 -11.2080 -11.2080 -9.8583 -9.8583 -9.7848 -9.7848 -9.7627 -9.7627 -9.7620 -9.7620 -2.3647 -2.3647 -2.3263 -2.3263 -2.3196 -2.3196 -2.2967 -2.2967 -2.2779 -2.2779 -2.2677 -2.2677 -2.2564 -2.2564 -2.2322 -2.2322 -1.5438 -1.5438 -1.5333 -1.5333 -1.5124 -1.5124 -1.4828 -1.4828 -1.4579 -1.4579 -1.4231 -1.4231 -1.4007 -1.4007 -1.3513 -1.3513 -1.3345 -1.3345 -1.3148 -1.3148 -1.2805 -1.2805 -1.2435 -1.2435 3.7350 3.7350 6.2415 6.2415 6.7403 6.7403 8.7797 8.7797 9.3615 9.3615 9.6408 9.6408 10.0955 10.0955 10.2056 10.2056 10.5558 10.5558 10.6095 10.6095 10.7506 10.7506 10.8816 10.8816 10.9833 10.9833 11.0739 11.0739 11.2384 11.2384 11.2730 11.2730 11.5122 11.5122 11.9753 11.9753 12.2322 12.2322 12.7867 12.7867 13.1147 13.1147 13.5257 13.5257 13.8788 13.8788 14.2468 14.2468 15.0593 15.0593 15.8024 15.8024 16.1999 16.1999 16.4884 16.4885 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2829 0.2575 ( 5084 PWs) bands (ev): -30.2130 -30.2130 -30.2095 -30.2095 -11.2331 -11.2331 -11.2163 -11.2163 -9.8416 -9.8416 -9.8054 -9.8054 -9.7633 -9.7633 -9.7583 -9.7583 -2.3531 -2.3531 -2.3346 -2.3346 -2.3120 -2.3120 -2.2910 -2.2910 -2.2783 -2.2783 -2.2707 -2.2707 -2.2563 -2.2563 -2.2358 -2.2358 -1.5524 -1.5524 -1.5346 -1.5346 -1.5024 -1.5024 -1.4875 -1.4875 -1.4494 -1.4494 -1.4226 -1.4226 -1.3888 -1.3888 -1.3554 -1.3554 -1.3292 -1.3292 -1.3172 -1.3172 -1.2897 -1.2897 -1.2620 -1.2620 4.0724 4.0724 5.0341 5.0341 7.8773 7.8773 8.7531 8.7531 9.3414 9.3414 9.7919 9.7919 9.9958 9.9958 10.3441 10.3441 10.3892 10.3892 10.5990 10.5990 10.7267 10.7267 10.8183 10.8183 10.9459 10.9459 11.1023 11.1023 11.2913 11.2913 11.4351 11.4351 11.7605 11.7605 11.8529 11.8529 12.0978 12.0978 12.3625 12.3625 13.2264 13.2264 13.4208 13.4208 13.8629 13.8629 14.5637 14.5637 14.8089 14.8089 15.8598 15.8598 16.0865 16.0865 16.4231 16.4231 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 0.0000 0.0000 0.0000 0.0000 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 0.5658-0.0000 ( 5056 PWs) bands (ev): -30.2136 -30.2136 -30.2066 -30.2066 -11.2477 -11.2477 -11.2162 -11.2162 -9.8626 -9.8626 -9.8044 -9.8044 -9.7757 -9.7757 -9.7632 -9.7632 -2.3639 -2.3639 -2.3308 -2.3308 -2.3163 -2.3163 -2.2959 -2.2959 -2.2793 -2.2793 -2.2727 -2.2727 -2.2478 -2.2478 -2.2331 -2.2331 -1.5370 -1.5370 -1.5311 -1.5311 -1.5232 -1.5232 -1.4891 -1.4891 -1.4334 -1.4334 -1.4214 -1.4214 -1.4003 -1.4003 -1.3597 -1.3597 -1.3356 -1.3356 -1.3084 -1.3084 -1.2500 -1.2500 -1.2387 -1.2387 4.8997 4.8997 6.4933 6.4933 6.7452 6.7452 8.4249 8.4249 8.4647 8.4647 8.9765 8.9765 9.8945 9.8945 10.1094 10.1094 10.5359 10.5359 10.6035 10.6035 10.8378 10.8378 10.8894 10.8894 10.9223 10.9223 11.0362 11.0362 11.1420 11.1420 11.2389 11.2389 11.2741 11.2741 11.5869 11.5869 11.7643 11.7643 12.3880 12.3880 13.1973 13.1973 13.8542 13.8542 14.0370 14.0370 14.2457 14.2457 15.3064 15.3064 15.6268 15.6268 16.1552 16.1552 16.4927 16.4927 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 0.0000 0.0000 0.0000 0.0000 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 0.5658 0.2575 ( 5077 PWs) bands (ev): -30.2119 -30.2119 -30.2084 -30.2084 -11.2396 -11.2396 -11.2239 -11.2239 -9.8479 -9.8479 -9.8179 -9.8179 -9.7743 -9.7743 -9.7665 -9.7665 -2.3538 -2.3538 -2.3372 -2.3372 -2.3112 -2.3112 -2.2966 -2.2966 -2.2744 -2.2744 -2.2635 -2.2635 -2.2525 -2.2525 -2.2387 -2.2387 -1.5422 -1.5422 -1.5388 -1.5388 -1.5129 -1.5129 -1.4929 -1.4929 -1.4327 -1.4327 -1.4129 -1.4129 -1.3853 -1.3853 -1.3678 -1.3678 -1.3240 -1.3240 -1.3119 -1.3119 -1.2672 -1.2672 -1.2563 -1.2563 5.1635 5.1635 5.8679 5.8679 7.0124 7.0124 7.6578 7.6578 9.3298 9.3298 9.5439 9.5439 9.8577 9.8577 10.1649 10.1649 10.5139 10.5139 10.5417 10.5417 10.6702 10.6702 10.7792 10.7792 10.9198 10.9198 11.0004 11.0004 11.1320 11.1320 11.2260 11.2260 11.5125 11.5125 11.5448 11.5448 11.6464 11.6464 12.1875 12.1875 13.2566 13.2566 13.5627 13.5627 14.1492 14.1492 14.5526 14.5526 15.2374 15.2374 15.7598 15.7598 15.9836 15.9836 16.3281 16.3281 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 0.0000 0.0000 0.0000 0.0000 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 0.2001-0.0000 ( 5080 PWs) bands (ev): -30.2148 -30.2148 -30.2077 -30.2077 -11.2417 -11.2417 -11.2080 -11.2080 -9.8583 -9.8583 -9.7848 -9.7848 -9.7627 -9.7627 -9.7620 -9.7620 -2.3647 -2.3647 -2.3263 -2.3263 -2.3196 -2.3196 -2.2967 -2.2967 -2.2779 -2.2779 -2.2677 -2.2677 -2.2564 -2.2564 -2.2322 -2.2322 -1.5438 -1.5438 -1.5333 -1.5333 -1.5124 -1.5124 -1.4828 -1.4828 -1.4579 -1.4579 -1.4231 -1.4231 -1.4007 -1.4007 -1.3513 -1.3513 -1.3345 -1.3345 -1.3148 -1.3148 -1.2805 -1.2805 -1.2435 -1.2435 3.7350 3.7350 6.2415 6.2415 6.7403 6.7403 8.7797 8.7797 9.3615 9.3615 9.6408 9.6408 10.0955 10.0955 10.2056 10.2056 10.5558 10.5558 10.6095 10.6095 10.7506 10.7506 10.8816 10.8816 10.9833 10.9833 11.0739 11.0739 11.2384 11.2384 11.2730 11.2730 11.5122 11.5122 11.9753 11.9753 12.2322 12.2322 12.7867 12.7867 13.1147 13.1147 13.5257 13.5257 13.8788 13.8788 14.2468 14.2468 15.0593 15.0593 15.8024 15.8024 16.1999 16.1999 16.4883 16.4884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2001 0.2575 ( 5084 PWs) bands (ev): -30.2130 -30.2130 -30.2095 -30.2095 -11.2331 -11.2331 -11.2163 -11.2163 -9.8416 -9.8416 -9.8054 -9.8054 -9.7633 -9.7633 -9.7583 -9.7583 -2.3531 -2.3531 -2.3346 -2.3346 -2.3120 -2.3120 -2.2910 -2.2910 -2.2783 -2.2783 -2.2707 -2.2707 -2.2563 -2.2563 -2.2358 -2.2358 -1.5524 -1.5524 -1.5346 -1.5346 -1.5024 -1.5024 -1.4875 -1.4875 -1.4494 -1.4494 -1.4226 -1.4226 -1.3888 -1.3888 -1.3554 -1.3554 -1.3292 -1.3292 -1.3172 -1.3172 -1.2897 -1.2897 -1.2620 -1.2620 4.0724 4.0724 5.0341 5.0341 7.8773 7.8773 8.7531 8.7531 9.3414 9.3414 9.7919 9.7919 9.9958 9.9958 10.3441 10.3441 10.3892 10.3892 10.5990 10.5990 10.7267 10.7267 10.8183 10.8183 10.9459 10.9459 11.1023 11.1023 11.2913 11.2913 11.4351 11.4351 11.7605 11.7605 11.8529 11.8529 12.0978 12.0978 12.3625 12.3625 13.2264 13.2264 13.4208 13.4208 13.8629 13.8629 14.5637 14.5637 14.8089 14.8089 15.8598 15.8598 16.0865 16.0865 16.4231 16.4231 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 0.0000 0.0000 0.0000 0.0000 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 0.4829-0.0000 ( 5081 PWs) bands (ev): -30.2137 -30.2137 -30.2066 -30.2066 -11.2476 -11.2476 -11.2159 -11.2159 -9.8628 -9.8628 -9.8044 -9.8044 -9.7754 -9.7754 -9.7625 -9.7625 -2.3630 -2.3630 -2.3262 -2.3262 -2.3171 -2.3171 -2.2938 -2.2938 -2.2808 -2.2808 -2.2713 -2.2713 -2.2446 -2.2446 -2.2306 -2.2306 -1.5459 -1.5459 -1.5364 -1.5364 -1.5016 -1.5016 -1.4757 -1.4757 -1.4431 -1.4431 -1.4202 -1.4202 -1.3956 -1.3956 -1.3734 -1.3734 -1.3421 -1.3421 -1.3113 -1.3113 -1.2582 -1.2582 -1.2394 -1.2394 4.6990 4.6990 6.6303 6.6303 6.8218 6.8218 8.5236 8.5236 8.5623 8.5623 8.7312 8.7312 10.3736 10.3736 10.3939 10.3939 10.4688 10.4688 10.5535 10.5535 10.7070 10.7070 10.8587 10.8587 10.9158 10.9158 11.0852 11.0852 11.2000 11.2000 11.3103 11.3103 11.3805 11.3805 11.6107 11.6107 11.6874 11.6874 11.7615 11.7615 13.2910 13.2910 13.5640 13.5640 13.8024 13.8024 14.5128 14.5128 15.0029 15.0029 15.7099 15.7099 16.1863 16.1863 16.4364 16.4364 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 0.0000 0.0000 0.0000 0.0000 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 0.4829 0.2575 ( 5096 PWs) bands (ev): -30.2119 -30.2119 -30.2084 -30.2084 -11.2395 -11.2395 -11.2237 -11.2237 -9.8479 -9.8479 -9.8178 -9.8178 -9.7739 -9.7739 -9.7661 -9.7661 -2.3540 -2.3540 -2.3344 -2.3344 -2.3118 -2.3118 -2.2868 -2.2868 -2.2756 -2.2756 -2.2670 -2.2670 -2.2505 -2.2505 -2.2349 -2.2349 -1.5536 -1.5536 -1.5345 -1.5345 -1.4957 -1.4957 -1.4817 -1.4817 -1.4430 -1.4430 -1.4149 -1.4149 -1.3845 -1.3845 -1.3690 -1.3690 -1.3380 -1.3380 -1.3179 -1.3179 -1.2752 -1.2752 -1.2521 -1.2521 4.9783 4.9783 5.7470 5.7470 7.3491 7.3491 7.9462 7.9462 9.2188 9.2188 9.2845 9.2845 10.0820 10.0820 10.2992 10.2992 10.4170 10.4170 10.5288 10.5288 10.6828 10.6828 10.7859 10.7859 10.9295 10.9295 11.0287 11.0287 11.1227 11.1227 11.2296 11.2296 11.4733 11.4733 11.5338 11.5338 11.9910 11.9910 12.1020 12.1020 13.1085 13.1085 13.2123 13.2123 14.1290 14.1290 14.4252 14.4252 15.1556 15.1556 15.7237 15.7237 15.9028 15.9028 16.1431 16.1431 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 0.0000 0.0000 0.0000 0.0000 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 0.7658-0.0000 ( 5086 PWs) bands (ev): -30.2136 -30.2136 -30.2066 -30.2066 -11.2477 -11.2477 -11.2165 -11.2165 -9.8624 -9.8624 -9.8044 -9.8044 -9.7764 -9.7764 -9.7643 -9.7643 -2.3631 -2.3631 -2.3324 -2.3324 -2.3196 -2.3196 -2.2952 -2.2952 -2.2844 -2.2844 -2.2753 -2.2753 -2.2486 -2.2486 -2.2417 -2.2417 -1.5552 -1.5552 -1.5465 -1.5465 -1.5123 -1.5123 -1.4778 -1.4778 -1.4318 -1.4318 -1.4185 -1.4185 -1.3966 -1.3966 -1.3607 -1.3607 -1.3379 -1.3379 -1.2834 -1.2834 -1.2446 -1.2446 -1.2374 -1.2374 5.4137 5.4137 5.9998 5.9998 7.0635 7.0635 7.8026 7.8026 8.0129 8.0129 9.3428 9.3428 9.7231 9.7231 10.0468 10.0468 10.5128 10.5128 10.6482 10.6482 10.8305 10.8305 10.9303 10.9303 10.9886 10.9886 11.0264 11.0264 11.1613 11.1613 11.2256 11.2256 11.2821 11.2821 11.7723 11.7723 11.8090 11.8090 12.5562 12.5562 13.5185 13.5185 13.8117 13.8117 14.0617 14.0617 14.2822 14.2822 15.5341 15.5341 15.7220 15.7220 15.8634 15.8635 16.3807 16.3807 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 0.6158 0.6158 0.0000 0.0000 0.0000 0.0000 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 0.7658 0.2575 ( 5085 PWs) bands (ev): -30.2119 -30.2119 -30.2084 -30.2084 -11.2398 -11.2398 -11.2242 -11.2242 -9.8478 -9.8478 -9.8181 -9.8181 -9.7750 -9.7750 -9.7671 -9.7671 -2.3547 -2.3547 -2.3384 -2.3384 -2.3121 -2.3121 -2.2964 -2.2964 -2.2785 -2.2785 -2.2683 -2.2683 -2.2546 -2.2546 -2.2455 -2.2455 -1.5556 -1.5556 -1.5518 -1.5518 -1.5074 -1.5074 -1.4903 -1.4903 -1.4158 -1.4158 -1.4059 -1.4059 -1.3920 -1.3920 -1.3706 -1.3706 -1.3209 -1.3209 -1.2900 -1.2900 -1.2658 -1.2658 -1.2538 -1.2538 5.6185 5.6185 5.9854 5.9854 6.7871 6.7871 7.1627 7.1627 8.5835 8.5835 9.5097 9.5097 9.9627 9.9627 10.2043 10.2043 10.5755 10.5755 10.6769 10.6769 10.7306 10.7306 10.8129 10.8129 10.9064 10.9064 10.9616 10.9616 11.0897 11.0897 11.1670 11.1670 11.4615 11.4615 11.5606 11.5606 12.1860 12.1860 12.5847 12.5847 13.3999 13.3999 13.6815 13.6815 14.2940 14.2940 14.5336 14.5336 15.3036 15.3036 15.6468 15.6468 15.7061 15.7061 15.8535 15.8535 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 0.1655 0.1655 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3657 0.0000 ( 5119 PWs) bands (ev): -30.2147 -30.2147 -30.2077 -30.2077 -11.2418 -11.2418 -11.2091 -11.2091 -9.8577 -9.8577 -9.7849 -9.7849 -9.7655 -9.7655 -9.7635 -9.7635 -2.3650 -2.3650 -2.3369 -2.3369 -2.3234 -2.3234 -2.2984 -2.2984 -2.2863 -2.2863 -2.2769 -2.2769 -2.2641 -2.2641 -2.2445 -2.2445 -1.5645 -1.5645 -1.5475 -1.5475 -1.5185 -1.5185 -1.4813 -1.4813 -1.4497 -1.4497 -1.4331 -1.4331 -1.3826 -1.3826 -1.3489 -1.3489 -1.3100 -1.3100 -1.2810 -1.2810 -1.2581 -1.2581 -1.2389 -1.2389 4.1843 4.1843 6.2685 6.2685 6.5244 6.5244 8.2981 8.2981 8.4791 8.4791 9.5249 9.5249 9.7941 9.7941 10.0949 10.0949 10.5083 10.5083 10.7406 10.7406 10.8065 10.8065 10.8811 10.8811 10.9617 10.9617 11.0017 11.0017 11.2440 11.2440 11.3719 11.3719 11.6537 11.6537 12.4323 12.4323 12.4904 12.4904 12.8585 12.8585 13.8986 13.8986 13.9628 13.9628 14.1693 14.1693 14.2171 14.2171 15.2921 15.2921 15.6577 15.6577 15.9683 15.9683 16.3042 16.3042 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 0.9999 0.9999 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3657 0.2575 ( 5100 PWs) bands (ev): -30.2130 -30.2130 -30.2094 -30.2094 -11.2335 -11.2335 -11.2171 -11.2171 -9.8416 -9.8416 -9.8062 -9.8062 -9.7650 -9.7650 -9.7594 -9.7594 -2.3545 -2.3545 -2.3403 -2.3403 -2.3147 -2.3147 -2.3012 -2.3012 -2.2879 -2.2879 -2.2746 -2.2746 -2.2630 -2.2630 -2.2500 -2.2500 -1.5654 -1.5654 -1.5580 -1.5580 -1.5103 -1.5103 -1.4925 -1.4925 -1.4324 -1.4324 -1.4187 -1.4187 -1.3753 -1.3753 -1.3530 -1.3530 -1.3032 -1.3032 -1.2842 -1.2842 -1.2724 -1.2724 -1.2614 -1.2614 4.5009 4.5009 5.3768 5.3768 6.9355 6.9355 7.6653 7.6653 9.4458 9.4458 9.7155 9.7155 9.9886 9.9886 10.2008 10.2008 10.5296 10.5296 10.6518 10.6518 10.7470 10.7470 10.8122 10.8122 10.8960 10.8960 10.9904 10.9904 11.1651 11.1651 11.6091 11.6091 11.7032 11.7032 12.3042 12.3042 12.5919 12.5919 12.7858 12.7858 13.5328 13.5328 13.6717 13.6717 14.0674 14.0674 14.6228 14.6228 15.2089 15.2089 15.6395 15.6395 16.1720 16.1720 16.2953 16.2953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1043 0.1043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0828-0.0000 ( 5110 PWs) bands (ev): -30.2155 -30.2155 -30.2083 -30.2083 -11.2382 -11.2382 -11.2039 -11.2039 -9.8563 -9.8563 -9.7774 -9.7774 -9.7593 -9.7593 -9.7535 -9.7535 -2.3665 -2.3665 -2.3320 -2.3320 -2.3218 -2.3218 -2.2946 -2.2946 -2.2939 -2.2939 -2.2747 -2.2747 -2.2645 -2.2645 -2.2373 -2.2373 -1.5616 -1.5616 -1.5410 -1.5410 -1.5237 -1.5237 -1.4725 -1.4725 -1.4607 -1.4607 -1.4326 -1.4326 -1.3940 -1.3940 -1.3523 -1.3523 -1.3076 -1.3076 -1.2894 -1.2894 -1.2775 -1.2775 -1.2452 -1.2452 3.5513 3.5513 6.1870 6.1870 6.3902 6.3902 8.2004 8.2004 8.9202 8.9202 9.8866 9.8866 10.2744 10.2744 10.4288 10.4288 10.6608 10.6608 10.7160 10.7160 10.7974 10.7974 10.9388 10.9388 10.9561 10.9561 11.1138 11.1138 11.5429 11.5429 11.6511 11.6511 11.7454 11.7454 12.0912 12.0912 13.0779 13.0779 13.1905 13.1905 13.6358 13.6358 13.7445 13.7445 14.1166 14.1166 14.7920 14.7920 15.0282 15.0282 15.2293 15.2293 15.3693 15.3693 15.7770 15.7770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0828 0.2575 ( 5096 PWs) bands (ev): -30.2137 -30.2137 -30.2101 -30.2101 -11.2294 -11.2294 -11.2123 -11.2123 -9.8393 -9.8393 -9.8016 -9.8016 -9.7557 -9.7557 -9.7508 -9.7508 -2.3537 -2.3537 -2.3377 -2.3377 -2.3107 -2.3107 -2.3013 -2.3013 -2.2831 -2.2831 -2.2783 -2.2783 -2.2644 -2.2644 -2.2479 -2.2479 -1.5616 -1.5616 -1.5515 -1.5515 -1.5108 -1.5108 -1.4889 -1.4889 -1.4438 -1.4438 -1.4241 -1.4241 -1.3809 -1.3809 -1.3498 -1.3498 -1.3167 -1.3167 -1.2936 -1.2936 -1.2771 -1.2771 -1.2696 -1.2696 3.8968 3.8968 4.8855 4.8855 7.3430 7.3430 8.2145 8.2145 9.1338 9.1338 10.0983 10.0983 10.3760 10.3760 10.4499 10.4499 10.6420 10.6420 10.6862 10.6862 10.7850 10.7850 10.8568 10.8568 10.9216 10.9216 11.0565 11.0565 11.2494 11.2494 11.9757 11.9757 12.0767 12.0767 12.3907 12.3907 12.5732 12.5732 12.6708 12.6708 13.4990 13.4990 13.5962 13.5962 13.9420 13.9420 14.9151 14.9151 15.2385 15.2385 15.5974 15.5974 15.7584 15.7584 15.9032 15.9032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3156 0.3156 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 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 0.4001-0.0000 ( 5056 PWs) bands (ev): -30.2136 -30.2136 -30.2066 -30.2066 -11.2477 -11.2477 -11.2162 -11.2162 -9.8626 -9.8626 -9.8044 -9.8044 -9.7757 -9.7757 -9.7632 -9.7632 -2.3639 -2.3639 -2.3308 -2.3308 -2.3163 -2.3163 -2.2959 -2.2959 -2.2793 -2.2793 -2.2727 -2.2727 -2.2478 -2.2478 -2.2331 -2.2331 -1.5370 -1.5370 -1.5311 -1.5311 -1.5232 -1.5232 -1.4891 -1.4891 -1.4334 -1.4334 -1.4214 -1.4214 -1.4003 -1.4003 -1.3597 -1.3597 -1.3356 -1.3356 -1.3084 -1.3084 -1.2500 -1.2500 -1.2387 -1.2387 4.8997 4.8997 6.4933 6.4933 6.7452 6.7452 8.4249 8.4249 8.4647 8.4647 8.9765 8.9765 9.8945 9.8945 10.1094 10.1094 10.5359 10.5359 10.6035 10.6035 10.8378 10.8378 10.8894 10.8894 10.9223 10.9223 11.0362 11.0362 11.1420 11.1420 11.2389 11.2389 11.2741 11.2741 11.5869 11.5869 11.7643 11.7643 12.3880 12.3880 13.1973 13.1973 13.8542 13.8542 14.0370 14.0370 14.2457 14.2457 15.3064 15.3064 15.6268 15.6268 16.1552 16.1552 16.4927 16.4927 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 0.0000 0.0000 0.0000 0.0000 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 0.4001 0.2575 ( 5077 PWs) bands (ev): -30.2119 -30.2119 -30.2084 -30.2084 -11.2396 -11.2396 -11.2239 -11.2239 -9.8479 -9.8479 -9.8179 -9.8179 -9.7743 -9.7743 -9.7665 -9.7665 -2.3538 -2.3538 -2.3372 -2.3372 -2.3112 -2.3112 -2.2966 -2.2966 -2.2744 -2.2744 -2.2635 -2.2635 -2.2525 -2.2525 -2.2387 -2.2387 -1.5422 -1.5422 -1.5388 -1.5388 -1.5129 -1.5129 -1.4929 -1.4929 -1.4327 -1.4327 -1.4129 -1.4129 -1.3853 -1.3853 -1.3678 -1.3678 -1.3240 -1.3240 -1.3119 -1.3119 -1.2672 -1.2672 -1.2563 -1.2563 5.1635 5.1635 5.8679 5.8679 7.0124 7.0124 7.6578 7.6578 9.3298 9.3298 9.5439 9.5439 9.8577 9.8577 10.1649 10.1649 10.5139 10.5139 10.5417 10.5417 10.6702 10.6702 10.7792 10.7792 10.9198 10.9198 11.0004 11.0004 11.1320 11.1320 11.2260 11.2260 11.5125 11.5125 11.5448 11.5448 11.6464 11.6464 12.1875 12.1875 13.2566 13.2566 13.5627 13.5627 14.1492 14.1492 14.5526 14.5526 15.2374 15.2374 15.7598 15.7598 15.9836 15.9836 16.3281 16.3281 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 0.0000 0.0000 0.0000 0.0000 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 0.6830-0.0000 ( 5086 PWs) bands (ev): -30.2136 -30.2136 -30.2066 -30.2066 -11.2477 -11.2477 -11.2165 -11.2165 -9.8624 -9.8624 -9.8044 -9.8044 -9.7764 -9.7764 -9.7643 -9.7643 -2.3631 -2.3631 -2.3324 -2.3324 -2.3196 -2.3196 -2.2952 -2.2952 -2.2844 -2.2844 -2.2753 -2.2753 -2.2486 -2.2486 -2.2417 -2.2417 -1.5552 -1.5552 -1.5465 -1.5465 -1.5123 -1.5123 -1.4778 -1.4778 -1.4318 -1.4318 -1.4185 -1.4185 -1.3966 -1.3966 -1.3607 -1.3607 -1.3379 -1.3379 -1.2834 -1.2834 -1.2446 -1.2446 -1.2374 -1.2374 5.4137 5.4137 5.9998 5.9998 7.0635 7.0635 7.8026 7.8026 8.0129 8.0129 9.3428 9.3428 9.7231 9.7231 10.0468 10.0468 10.5128 10.5128 10.6482 10.6482 10.8305 10.8305 10.9303 10.9303 10.9886 10.9886 11.0264 11.0264 11.1613 11.1613 11.2256 11.2256 11.2821 11.2821 11.7723 11.7723 11.8090 11.8090 12.5562 12.5562 13.5185 13.5185 13.8117 13.8117 14.0617 14.0617 14.2822 14.2822 15.5341 15.5341 15.7220 15.7220 15.8634 15.8635 16.3807 16.3807 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 0.6158 0.6158 0.0000 0.0000 0.0000 0.0000 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 0.6830 0.2575 ( 5085 PWs) bands (ev): -30.2119 -30.2119 -30.2084 -30.2084 -11.2398 -11.2398 -11.2242 -11.2242 -9.8478 -9.8478 -9.8181 -9.8181 -9.7750 -9.7750 -9.7671 -9.7671 -2.3547 -2.3547 -2.3384 -2.3384 -2.3121 -2.3121 -2.2964 -2.2964 -2.2785 -2.2785 -2.2683 -2.2683 -2.2546 -2.2546 -2.2455 -2.2455 -1.5556 -1.5556 -1.5518 -1.5518 -1.5074 -1.5074 -1.4903 -1.4903 -1.4158 -1.4158 -1.4059 -1.4059 -1.3920 -1.3920 -1.3706 -1.3706 -1.3209 -1.3209 -1.2900 -1.2900 -1.2658 -1.2658 -1.2538 -1.2538 5.6185 5.6185 5.9854 5.9854 6.7871 6.7871 7.1627 7.1627 8.5835 8.5835 9.5097 9.5097 9.9627 9.9627 10.2043 10.2043 10.5755 10.5755 10.6769 10.6769 10.7306 10.7306 10.8129 10.8129 10.9064 10.9064 10.9616 10.9616 11.0897 11.0897 11.1670 11.1670 11.4615 11.4615 11.5606 11.5606 12.1860 12.1860 12.5847 12.5847 13.3999 13.3999 13.6815 13.6815 14.2940 14.2940 14.5336 14.5336 15.3036 15.3036 15.6468 15.6468 15.7061 15.7061 15.8535 15.8535 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 0.1655 0.1655 0.0000 0.0000 0.0000 0.0000 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 0.9659-0.0000 ( 5140 PWs) bands (ev): -30.2147 -30.2147 -30.2077 -30.2077 -11.2419 -11.2419 -11.2097 -11.2097 -9.8573 -9.8573 -9.7849 -9.7849 -9.7674 -9.7674 -9.7643 -9.7643 -2.3629 -2.3629 -2.3434 -2.3434 -2.3263 -2.3263 -2.3060 -2.3060 -2.2926 -2.2926 -2.2784 -2.2784 -2.2672 -2.2672 -2.2517 -2.2517 -1.5726 -1.5726 -1.5611 -1.5611 -1.5116 -1.5116 -1.4753 -1.4753 -1.4649 -1.4649 -1.4419 -1.4419 -1.3499 -1.3499 -1.3389 -1.3389 -1.3159 -1.3159 -1.2634 -1.2634 -1.2450 -1.2450 -1.2344 -1.2344 4.7322 4.7322 5.5834 5.5834 6.8779 6.8779 7.6273 7.6273 8.8356 8.8356 9.3390 9.3390 9.4238 9.4238 10.0447 10.0447 10.4679 10.4679 10.7526 10.7526 10.7877 10.7877 10.8959 10.8959 10.9583 10.9583 11.0161 11.0161 11.1902 11.1902 11.3535 11.3535 11.4218 11.4218 12.3502 12.3502 12.8161 12.8161 13.6337 13.6337 14.2417 14.2417 14.2998 14.2998 14.3946 14.3946 14.4422 14.4422 14.8572 14.8572 15.1851 15.1851 15.9092 15.9092 16.0242 16.0242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9659 0.2575 ( 5099 PWs) bands (ev): -30.2129 -30.2129 -30.2094 -30.2094 -11.2337 -11.2337 -11.2176 -11.2176 -9.8417 -9.8417 -9.8067 -9.8067 -9.7660 -9.7660 -9.7601 -9.7601 -2.3548 -2.3548 -2.3423 -2.3423 -2.3189 -2.3189 -2.3058 -2.3058 -2.2921 -2.2921 -2.2841 -2.2841 -2.2662 -2.2662 -2.2549 -2.2549 -1.5757 -1.5757 -1.5693 -1.5693 -1.5072 -1.5072 -1.4941 -1.4941 -1.4315 -1.4315 -1.4233 -1.4233 -1.3547 -1.3547 -1.3459 -1.3459 -1.2960 -1.2960 -1.2731 -1.2731 -1.2622 -1.2622 -1.2546 -1.2546 5.0033 5.0033 5.5761 5.5761 6.4099 6.4099 6.9540 6.9540 9.5044 9.5044 9.8206 9.8206 9.8872 9.8872 10.0125 10.0125 10.5058 10.5058 10.6807 10.6807 10.7429 10.7429 10.8118 10.8118 10.8907 10.8907 10.9256 10.9256 11.1108 11.1108 11.6220 11.6220 11.8282 11.8282 12.1076 12.1076 12.7704 12.7704 13.2854 13.2854 13.9920 13.9920 14.1910 14.1910 14.3117 14.3117 14.4280 14.4280 15.3209 15.3209 15.4849 15.4849 15.8714 15.8714 15.9647 15.9647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1657-0.0000 ( 5104 PWs) bands (ev): -30.2154 -30.2154 -30.2083 -30.2083 -11.2383 -11.2383 -11.2052 -11.2052 -9.8556 -9.8556 -9.7786 -9.7786 -9.7619 -9.7619 -9.7552 -9.7552 -2.3646 -2.3646 -2.3465 -2.3465 -2.3269 -2.3269 -2.3091 -2.3091 -2.3013 -2.3013 -2.2875 -2.2875 -2.2666 -2.2666 -2.2488 -2.2488 -1.5772 -1.5772 -1.5607 -1.5607 -1.5064 -1.5064 -1.4897 -1.4897 -1.4724 -1.4724 -1.4463 -1.4463 -1.3463 -1.3463 -1.3367 -1.3367 -1.2940 -1.2940 -1.2682 -1.2682 -1.2485 -1.2485 -1.2334 -1.2334 4.1905 4.1905 5.6053 5.6053 6.5255 6.5255 7.9622 7.9622 8.2975 8.2975 9.4272 9.4272 10.1312 10.1312 10.4214 10.4214 10.6079 10.6079 10.6376 10.6376 10.8274 10.8274 10.8943 10.8943 10.9368 10.9368 11.0993 11.0993 11.1044 11.1044 11.4405 11.4405 11.8588 11.8588 13.0447 13.0447 13.0970 13.0970 13.5736 13.5736 13.9382 13.9382 14.3058 14.3058 14.6109 14.6109 15.0086 15.0086 15.1443 15.1443 15.6258 15.6258 15.7663 15.7663 15.9457 15.9457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1657 0.2575 ( 5119 PWs) bands (ev): -30.2136 -30.2136 -30.2101 -30.2101 -11.2299 -11.2299 -11.2134 -11.2134 -9.8395 -9.8395 -9.8031 -9.8031 -9.7574 -9.7574 -9.7520 -9.7520 -2.3541 -2.3541 -2.3426 -2.3426 -2.3203 -2.3203 -2.3103 -2.3103 -2.3005 -2.3005 -2.2868 -2.2868 -2.2710 -2.2710 -2.2576 -2.2576 -1.5795 -1.5795 -1.5714 -1.5714 -1.5059 -1.5059 -1.4974 -1.4974 -1.4435 -1.4435 -1.4301 -1.4301 -1.3427 -1.3427 -1.3402 -1.3402 -1.2910 -1.2910 -1.2809 -1.2809 -1.2600 -1.2600 -1.2478 -1.2478 4.5016 4.5016 5.3139 5.3139 6.2618 6.2618 7.0841 7.0841 9.4499 9.4499 10.0148 10.0148 10.2611 10.2611 10.4933 10.4933 10.6036 10.6036 10.6252 10.6252 10.6841 10.6841 10.7825 10.7825 10.8540 10.8540 10.9217 10.9217 11.2834 11.2834 12.0257 12.0257 12.2030 12.2030 12.7472 12.7472 12.7991 12.7991 13.2013 13.2013 13.6869 13.6869 13.9498 13.9498 14.6236 14.6236 15.0170 15.0170 15.3341 15.3341 15.7879 15.7879 15.8393 15.8393 16.0227 16.0227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1172-0.0000 ( 5119 PWs) bands (ev): -30.2147 -30.2147 -30.2077 -30.2077 -11.2418 -11.2418 -11.2091 -11.2091 -9.8577 -9.8577 -9.7849 -9.7849 -9.7655 -9.7655 -9.7635 -9.7635 -2.3650 -2.3650 -2.3369 -2.3369 -2.3234 -2.3234 -2.2984 -2.2984 -2.2863 -2.2863 -2.2769 -2.2769 -2.2641 -2.2641 -2.2445 -2.2445 -1.5645 -1.5645 -1.5475 -1.5475 -1.5185 -1.5185 -1.4813 -1.4813 -1.4497 -1.4497 -1.4331 -1.4331 -1.3826 -1.3826 -1.3489 -1.3489 -1.3100 -1.3100 -1.2810 -1.2810 -1.2581 -1.2581 -1.2389 -1.2389 4.1843 4.1843 6.2685 6.2685 6.5244 6.5244 8.2981 8.2981 8.4791 8.4791 9.5249 9.5249 9.7941 9.7941 10.0949 10.0949 10.5083 10.5083 10.7406 10.7406 10.8065 10.8065 10.8811 10.8811 10.9617 10.9617 11.0017 11.0017 11.2440 11.2440 11.3719 11.3719 11.6537 11.6537 12.4323 12.4323 12.4904 12.4904 12.8585 12.8585 13.8986 13.8986 13.9628 13.9628 14.1693 14.1693 14.2171 14.2171 15.2921 15.2921 15.6577 15.6577 15.9683 15.9683 16.3042 16.3042 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 0.9999 0.9999 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1172 0.2575 ( 5100 PWs) bands (ev): -30.2130 -30.2130 -30.2094 -30.2094 -11.2335 -11.2335 -11.2171 -11.2171 -9.8416 -9.8416 -9.8062 -9.8062 -9.7650 -9.7650 -9.7594 -9.7594 -2.3545 -2.3545 -2.3403 -2.3403 -2.3147 -2.3147 -2.3012 -2.3012 -2.2879 -2.2879 -2.2746 -2.2746 -2.2630 -2.2630 -2.2500 -2.2500 -1.5654 -1.5654 -1.5580 -1.5580 -1.5103 -1.5103 -1.4925 -1.4925 -1.4324 -1.4324 -1.4187 -1.4187 -1.3753 -1.3753 -1.3530 -1.3530 -1.3032 -1.3032 -1.2842 -1.2842 -1.2724 -1.2724 -1.2614 -1.2614 4.5009 4.5009 5.3768 5.3768 6.9355 6.9355 7.6653 7.6653 9.4458 9.4458 9.7155 9.7155 9.9886 9.9886 10.2008 10.2008 10.5296 10.5296 10.6518 10.6518 10.7470 10.7470 10.8122 10.8122 10.8960 10.8960 10.9904 10.9904 11.1651 11.1651 11.6091 11.6091 11.7032 11.7032 12.3042 12.3042 12.5919 12.5919 12.7858 12.7858 13.5328 13.5328 13.6717 13.6717 14.0674 14.0674 14.6228 14.6228 15.2089 15.2089 15.6395 15.6395 16.1720 16.1720 16.2953 16.2953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1043 0.1043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.5626 ev ! total energy = -929.06868792 Ry Harris-Foulkes estimate = -929.06868792 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -204.57286762 Ry hartree contribution = 189.39006530 Ry xc contribution = -304.44468940 Ry ewald contribution = -609.44085131 Ry smearing contrib. (-TS) = -0.00034488 Ry convergence has been achieved in 12 iterations Writing output data file YIn2Ni.save init_run : 3.68s CPU 3.77s WALL ( 1 calls) electrons : 112.76s CPU 113.94s WALL ( 1 calls) Called by init_run: wfcinit : 3.27s CPU 3.31s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 96.58s CPU 97.59s WALL ( 12 calls) sum_band : 14.35s CPU 14.47s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.06s WALL ( 13 calls) newd : 1.81s CPU 1.84s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.24s WALL ( 650 calls) cegterg : 92.80s CPU 93.72s WALL ( 312 calls) Called by sum_band: sum_band:bec : 2.99s CPU 2.99s WALL ( 312 calls) addusdens : 1.08s CPU 1.09s WALL ( 12 calls) Called by *egterg: h_psi : 50.98s CPU 51.57s WALL ( 1394 calls) s_psi : 7.74s CPU 7.73s WALL ( 1394 calls) g_psi : 0.13s CPU 0.10s WALL ( 1056 calls) cdiaghg : 27.33s CPU 27.62s WALL ( 1368 calls) cegterg:over : 3.36s CPU 3.38s WALL ( 1056 calls) cegterg:upda : 2.74s CPU 2.76s WALL ( 1056 calls) cegterg:last : 0.97s CPU 1.02s WALL ( 312 calls) cdiaghg:chol : 1.75s CPU 1.69s WALL ( 1368 calls) cdiaghg:inve : 1.20s CPU 1.26s WALL ( 1368 calls) cdiaghg:para : 2.26s CPU 2.25s WALL ( 2736 calls) Called by h_psi: h_psi:vloc : 39.48s CPU 40.03s WALL ( 1394 calls) h_psi:vnl : 11.32s CPU 11.37s WALL ( 1394 calls) add_vuspsi : 6.21s CPU 6.30s WALL ( 1394 calls) General routines calbec : 7.04s CPU 7.03s WALL ( 1706 calls) fft : 0.10s CPU 0.12s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 44.26s CPU 44.69s WALL ( 434308 calls) interpolate : 0.05s CPU 0.05s WALL ( 100 calls) Parallel routines fft_scatter : 13.52s CPU 13.53s WALL ( 434795 calls) PWSCF : 2m 1.74s CPU 2m 4.72s WALL This run was terminated on: 19:19:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=